Phyto_00001 DSViewer 3D 0 45 46 0 0 0 0 0 0 0 0999 V2000 -1.2716 -2.0239 1.5661 C 0 0 0 0 0 0 0 0 0 1 -1.3983 -2.0622 0.0418 C 0 0 2 0 0 0 0 0 0 2 -2.3471 -2.5244 -0.2305 H 0 0 0 0 0 0 0 0 0 3 -0.2535 -2.8836 -0.5400 C 0 0 0 0 0 0 0 0 0 4 0.9326 -2.0497 -1.0033 C 0 0 0 0 0 0 0 0 0 5 1.2226 -0.8840 -0.0504 C 0 0 2 0 0 0 0 0 0 6 1.4540 -1.2629 0.9450 H 0 0 0 0 0 0 0 0 0 7 -0.0386 -0.0425 -0.0072 C 0 0 0 0 0 0 0 0 0 8 -0.2073 1.1588 0.4401 C 0 0 0 0 0 0 0 0 0 9 -1.6580 1.5782 0.3306 C 0 0 0 0 0 0 0 0 0 10 -2.4332 0.2501 0.1396 C 0 0 2 0 0 0 0 0 0 11 -2.7530 -0.1586 1.0982 H 0 0 0 0 0 0 0 0 0 12 -1.3532 -0.6352 -0.5069 C 0 0 2 0 0 0 0 0 0 13 -1.4164 -0.6109 -1.5948 H 0 0 0 0 0 0 0 0 0 14 -3.5646 0.4293 -0.7526 O 0 0 0 0 0 0 0 0 0 15 -4.7410 0.7461 -0.1890 C 0 0 0 0 0 0 0 0 0 16 -4.8226 0.8695 1.0101 O 0 0 0 0 0 0 0 0 0 17 -5.9598 0.9479 -1.0520 C 0 0 0 0 0 0 0 0 0 18 0.8930 2.0258 0.9960 C 0 0 0 0 0 0 0 0 0 19 2.3743 -0.0637 -0.5718 C 0 0 0 0 0 0 0 0 0 20 3.4988 0.0286 0.1339 C 0 0 0 0 0 0 0 0 0 21 3.5805 -0.5901 1.5056 C 0 0 0 0 0 0 0 0 0 22 4.6610 0.7337 -0.4245 C 0 0 0 0 0 0 0 0 0 23 4.5951 1.2326 -1.5307 O 0 0 0 0 0 0 0 0 0 24 5.8000 0.8271 0.2903 O 0 0 0 0 0 0 0 0 0 25 -2.0959 -1.4464 1.9848 H 0 0 0 0 0 0 0 0 0 26 -1.3035 -3.0401 1.9590 H 0 0 0 0 0 0 0 0 0 27 -0.3253 -1.5578 1.8404 H 0 0 0 0 0 0 0 0 0 28 0.0916 -3.5855 0.2191 H 0 0 0 0 0 0 0 0 0 29 -0.6302 -3.4509 -1.3911 H 0 0 0 0 0 0 0 0 0 30 0.7186 -1.6513 -1.9951 H 0 0 0 0 0 0 0 0 0 31 1.8152 -2.6866 -1.0624 H 0 0 0 0 0 0 0 0 0 32 -1.9794 2.0782 1.2443 H 0 0 0 0 0 0 0 0 0 33 -1.8013 2.2315 -0.5301 H 0 0 0 0 0 0 0 0 0 34 -5.6937 0.7959 -2.0980 H 0 0 0 0 0 0 0 0 0 35 -6.7304 0.2321 -0.7655 H 0 0 0 0 0 0 0 0 0 36 -6.3371 1.9615 -0.9166 H 0 0 0 0 0 0 0 0 0 37 1.3375 2.6098 0.1902 H 0 0 0 0 0 0 0 0 0 38 0.4805 2.6987 1.7477 H 0 0 0 0 0 0 0 0 0 39 1.6566 1.3957 1.4521 H 0 0 0 0 0 0 0 0 0 40 2.2870 0.4494 -1.5182 H 0 0 0 0 0 0 0 0 0 41 3.8448 -1.6436 1.4139 H 0 0 0 0 0 0 0 0 0 42 4.3409 -0.0745 2.0921 H 0 0 0 0 0 0 0 0 0 43 2.6148 -0.4997 2.0030 H 0 0 0 0 0 0 0 0 0 44 6.5374 1.3004 -0.1187 H 0 0 0 0 0 0 0 0 0 45 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 M END > Acetoxyvalerenic Acid $$$$ Phyto_00002 SciTegic07211614013D 88 91 0 0 0 0 999 V2000 -4.2534 -4.5969 1.9748 C 0 0 -3.0453 -5.4839 1.6674 C 0 0 1 0 0 0 -2.6533 -5.8989 2.5960 H 0 0 -3.4716 -6.6238 0.7387 C 0 0 2 0 0 0 -4.2753 -7.1931 1.2059 H 0 0 -2.3566 -7.4836 0.4950 O 0 0 -3.9649 -6.0349 -0.5866 C 0 0 1 0 0 0 -4.2189 -6.8430 -1.2725 H 0 0 -5.1200 -5.2275 -0.3504 O 0 0 -2.8536 -5.1741 -1.1951 C 0 0 1 0 0 0 -1.9903 -5.8000 -1.4209 H 0 0 -3.3277 -4.5611 -2.3957 O 0 0 -2.4511 -4.0901 -0.1917 C 0 0 2 0 0 0 -3.3040 -3.4399 0.0029 H 0 0 -1.3001 -3.2632 -0.7681 C 0 0 -1.0011 -2.1814 0.1164 O 0 0 0.0656 -1.3425 -0.3312 C 0 0 1 0 0 0 0.0940 -1.3390 -1.4209 H 0 0 -0.1555 0.0843 0.1802 C 0 0 2 0 0 0 -0.2346 0.0735 1.2673 H 0 0 -1.3594 0.6116 -0.3809 O 0 0 -2.0358 1.5148 0.3589 C 0 0 -3.2415 2.0746 -0.1340 C 0 0 -3.9216 2.9748 0.6092 C 0 0 -5.1714 3.5551 0.0983 C 0 0 -5.8807 4.4837 0.8690 C 0 0 -7.0514 5.0297 0.3810 C 0 0 -7.7402 5.9364 1.1246 O 0 0 -7.5305 4.6474 -0.8715 C 0 0 -8.6854 5.1814 -1.3465 O 0 0 -6.8305 3.7219 -1.6344 C 0 0 -5.6589 3.1765 -1.1580 C 0 0 -1.6136 1.8451 1.4510 O 0 0 1.0297 0.9578 -0.2392 C 0 0 1 0 0 0 1.0826 1.0009 -1.3270 H 0 0 0.8454 2.3703 0.3192 C 0 0 1.9068 3.2287 -0.1756 O 0 0 1.8903 4.5101 0.2238 C 0 0 2.9599 5.4606 -0.2490 C 0 0 1.0179 4.9015 0.9624 O 0 0 2.2391 0.3962 0.2749 O 0 0 2.5222 -0.9192 -0.2063 C 0 0 1 0 0 0 2.5946 -0.9007 -1.2937 H 0 0 3.7596 -1.3729 0.3461 O 0 0 4.8969 -0.6194 -0.0791 C 0 0 6.1589 -1.1904 0.5706 C 0 0 7.3583 -0.3957 0.1222 C 0 0 7.7637 0.7093 0.8473 C 0 0 8.8663 1.4411 0.4364 C 0 0 9.2662 2.5286 1.1482 O 0 0 9.5632 1.0609 -0.7065 C 0 0 10.6462 1.7756 -1.1136 O 0 0 9.1515 -0.0477 -1.4287 C 0 0 8.0540 -0.7767 -1.0101 C 0 0 1.3969 -1.8681 0.2144 C 0 0 2 0 0 0 1.3499 -1.9194 1.3022 H 0 0 1.6485 -3.1715 -0.3146 O 0 0 -2.0321 -4.7045 1.0286 O 0 0 -4.5435 -4.0536 1.0755 H 0 0 -5.0848 -5.2181 2.3080 H 0 0 -3.9927 -3.8872 2.7600 H 0 0 -1.9901 -7.8884 1.2931 H 0 0 -5.8622 -5.7078 0.0415 H 0 0 -3.6007 -5.1903 -3.0773 H 0 0 -1.5892 -2.8673 -1.7417 H 0 0 -0.4191 -3.8952 -0.8800 H 0 0 -3.6163 1.7814 -1.1035 H 0 0 -3.5468 3.2681 1.5787 H 0 0 -5.5112 4.7754 1.8410 H 0 0 -8.3973 5.5429 1.7149 H 0 0 -9.4775 4.6804 -1.1085 H 0 0 -7.2056 3.4294 -2.6040 H 0 0 -5.1165 2.4572 -1.7537 H 0 0 -0.1193 2.7643 -0.0004 H 0 0 0.8820 2.3382 1.4082 H 0 0 2.6397 5.9358 -1.1762 H 0 0 3.1296 6.2237 0.5106 H 0 0 3.8842 4.9097 -0.4234 H 0 0 4.9876 -0.6792 -1.1637 H 0 0 4.7745 0.4221 0.2183 H 0 0 6.0681 -1.1305 1.6552 H 0 0 6.2812 -2.2319 0.2732 H 0 0 7.2209 1.0024 1.7337 H 0 0 9.9061 2.3290 1.8452 H 0 0 11.4836 1.4677 -0.7405 H 0 0 9.6909 -0.3451 -2.3158 H 0 0 7.7370 -1.6434 -1.5711 H 0 0 2.4772 -3.5662 -0.0104 H 0 0 1 2 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 3 1 0 2 58 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 6 62 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 63 1 0 10 11 1 0 10 12 1 0 10 13 1 0 12 64 1 0 13 14 1 0 13 15 1 0 13 58 1 0 15 16 1 0 15 65 1 0 15 66 1 0 16 17 1 0 17 18 1 0 17 55 1 0 17 19 1 0 19 20 1 0 19 21 1 0 19 34 1 0 21 22 1 0 22 23 1 0 22 33 2 0 23 24 2 0 23 67 1 0 24 25 1 0 24 68 1 0 25 32 1 0 25 26 2 0 26 27 1 0 26 69 1 0 27 28 1 0 27 29 2 0 28 70 1 0 29 30 1 0 29 31 1 0 30 71 1 0 31 32 2 0 31 72 1 0 32 73 1 0 34 35 1 0 34 36 1 0 34 41 1 0 36 37 1 0 36 74 1 0 36 75 1 0 37 38 1 0 38 39 1 0 38 40 2 0 39 76 1 0 39 77 1 0 39 78 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 55 1 0 44 45 1 0 45 46 1 0 45 79 1 0 45 80 1 0 46 47 1 0 46 81 1 0 46 82 1 0 47 54 1 0 47 48 2 0 48 49 1 0 48 83 1 0 49 50 1 0 49 51 2 0 50 84 1 0 51 52 1 0 51 53 1 0 52 85 1 0 53 54 2 0 53 86 1 0 54 87 1 0 55 56 1 0 55 57 1 0 57 88 1 0 M END > Phyto_00002 > 6-Acetylacteoside $$$$ Phyto_00003 SciTegic07211614013D 33 35 0 0 0 0 999 V2000 6.7689 -0.3997 0.0099 C 0 0 5.9116 0.7436 0.0066 O 0 0 4.5741 0.5111 0.0030 C 0 0 3.6852 1.5793 -0.0003 C 0 0 2.3275 1.3480 -0.0035 C 0 0 1.8441 0.0365 -0.0033 C 0 0 0.3908 -0.2162 -0.0061 C 0 0 -0.0494 -1.5032 -0.0059 C 0 0 -1.4400 -1.7650 -0.0086 C 0 0 -2.3479 -0.6054 -0.0115 C 0 0 -3.7383 -0.7706 -0.0138 C 0 0 -4.2789 -2.0155 -0.0133 O 0 0 -4.5566 0.3442 -0.0160 C 0 0 -4.0008 1.6186 -0.0161 C 0 0 -4.8131 2.7062 -0.0183 O 0 0 -2.6248 1.7894 -0.0143 C 0 0 -1.7886 0.6843 -0.0115 C 0 0 -0.4468 0.8330 -0.0089 O 0 0 -1.8701 -2.9071 -0.0089 O 0 0 2.7417 -1.0349 0.0054 C 0 0 4.0978 -0.7945 0.0032 C 0 0 7.8090 -0.0740 0.0125 H 0 0 6.5732 -0.9980 0.8998 H 0 0 6.5782 -0.9994 -0.8802 H 0 0 4.0595 2.5923 -0.0001 H 0 0 1.6373 2.1787 -0.0057 H 0 0 0.6576 -2.3196 0.0008 H 0 0 -4.4371 -2.3752 0.8703 H 0 0 -5.6300 0.2246 -0.0174 H 0 0 -5.0500 3.0220 0.8644 H 0 0 -2.2044 2.7842 -0.0151 H 0 0 2.3724 -2.0498 0.0101 H 0 0 4.7921 -1.6218 0.0054 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 21 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 2 0 5 26 1 0 6 7 1 0 6 20 1 0 7 18 1 0 7 8 2 0 8 9 1 0 8 27 1 0 9 10 1 0 9 19 2 0 10 17 1 0 10 11 2 0 11 12 1 0 11 13 1 0 12 28 1 0 13 14 2 0 13 29 1 0 14 15 1 0 14 16 1 0 15 30 1 0 16 17 2 0 16 31 1 0 17 18 1 0 20 21 2 0 20 32 1 0 21 33 1 0 M END > Phyto_00003 > Acacetin $$$$ Phyto_00004 SciTegic07211614013D 31 31 0 0 0 0 999 V2000 5.7359 0.6958 -0.2667 C 0 0 4.2515 0.5981 -0.0257 C 0 0 3.6353 -0.5920 -0.1060 O 0 0 2.2803 -0.5939 0.0025 C 0 0 1.6738 -1.1439 1.1224 C 0 0 0.2966 -1.1450 1.2301 C 0 0 -0.4773 -0.5991 0.2227 C 0 0 -1.9795 -0.6021 0.3425 C 0 0 1 0 0 0 -2.2599 -0.6420 1.3951 H 0 0 -2.5152 0.6077 -0.2555 O 0 0 -3.6585 1.0872 0.2589 C 0 0 -4.2743 2.3393 -0.3105 C 0 0 -4.1939 0.5150 1.1786 O 0 0 -2.5380 -1.8056 -0.3721 C 0 0 -3.3776 -1.6465 -1.3651 C 0 0 0.1246 -0.0554 -0.8971 C 0 0 1.5017 -0.0463 -1.0067 C 0 0 3.6159 1.5909 0.2397 O 0 0 6.1336 -0.2940 -0.4906 H 0 0 5.9243 1.3620 -1.1086 H 0 0 6.2235 1.0901 0.6249 H 0 0 2.2778 -1.5711 1.9092 H 0 0 -0.1761 -1.5731 2.1017 H 0 0 -3.6544 2.7102 -1.1267 H 0 0 -5.2728 2.1149 -0.6855 H 0 0 -4.3409 3.0983 0.4690 H 0 0 -2.2496 -2.7993 -0.0627 H 0 0 -3.7813 -2.5091 -1.8743 H 0 0 -3.6660 -0.6527 -1.6744 H 0 0 -0.4821 0.3665 -1.6846 H 0 0 1.9716 0.3827 -1.8794 H 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 17 1 0 4 5 2 0 5 6 1 0 5 22 1 0 6 7 2 0 6 23 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 10 1 0 8 14 1 0 10 11 1 0 11 12 1 0 11 13 2 0 12 24 1 0 12 25 1 0 12 26 1 0 14 15 2 0 14 27 1 0 15 28 1 0 15 29 1 0 16 17 2 0 16 30 1 0 17 31 1 0 M END > Phyto_00004 > 1'-Acetoxychavicol acetate $$$$ Phyto_00005 SciTegic07211614013D 86 90 0 0 0 0 999 V2000 -5.4572 -3.6322 0.9896 C 0 0 -5.4466 -2.4009 0.1207 C 0 0 -4.4722 -1.4885 0.2616 O 0 0 -4.5254 -0.3251 -0.6108 C 0 0 2 0 0 0 -5.5798 -0.0985 -0.8159 H 0 0 -3.8258 -0.6415 -1.9259 C 0 0 -2.3348 -0.8681 -1.6956 C 0 0 -1.6973 0.4198 -1.1432 C 0 0 1 0 0 0 -1.8392 1.5038 -2.2064 C 0 0 -2.3944 0.7873 0.1599 C 0 0 1 0 0 0 -2.1490 -0.0352 0.8777 H 0 0 -1.7451 2.0447 0.7406 C 0 0 -0.3169 1.6661 1.1665 C 0 0 0.4947 1.1807 -0.0271 C 0 0 2 0 0 0 0.8139 2.3958 -0.9162 C 0 0 -0.2281 0.1192 -0.8403 C 0 0 2 0 0 0 -0.2376 -0.8274 -0.2551 H 0 0 0.5500 -0.1705 -2.1226 C 0 0 2.0043 -0.3727 -1.8137 C 0 0 2.5838 -0.0246 -0.6940 C 0 0 1.8441 0.6118 0.4413 C 0 0 2 0 0 0 1.5428 -0.4940 1.4665 C 0 0 2.6660 1.6732 1.1566 C 0 0 4.1085 1.2156 1.3766 C 0 0 4.7720 0.8910 0.0424 C 0 0 2 0 0 0 4.6549 2.0979 -0.8990 C 0 0 4.0737 -0.3047 -0.5980 C 0 0 1 0 0 0 4.4623 -0.4401 -1.6181 H 0 0 4.3063 -1.5753 0.2096 C 0 0 5.7989 -1.8612 0.3804 C 0 0 6.4439 -2.1606 -0.9710 C 0 0 5.9602 -3.0905 1.2883 C 0 0 6.4791 -0.6685 1.0470 C 0 0 6.2594 0.6074 0.2444 C 0 0 -3.9008 0.8710 0.1056 C 0 0 2 0 0 0 -4.4303 0.8340 1.5381 C 0 0 -5.7515 0.8947 1.7671 O 0 0 -3.6598 0.7500 2.4650 O 0 0 -4.4019 2.1729 -0.5197 C 0 0 -6.3151 -2.2350 -0.7028 O 0 0 -6.0267 -3.4315 1.8971 H 0 0 -5.9187 -4.4565 0.4459 H 0 0 -4.4341 -3.8990 1.2541 H 0 0 -4.2568 -1.5659 -2.3394 H 0 0 -3.9977 0.1484 -2.6517 H 0 0 -1.8534 -1.1224 -2.6405 H 0 0 -2.1849 -1.6746 -0.9810 H 0 0 -1.1903 1.2716 -3.0509 H 0 0 -2.8744 1.5474 -2.5450 H 0 0 -1.5544 2.4672 -1.7834 H 0 0 -1.7171 2.8544 0.0253 H 0 0 -2.2854 2.3735 1.6314 H 0 0 0.1590 2.5528 1.5950 H 0 0 -0.4040 0.9082 1.9424 H 0 0 -0.1151 2.8803 -1.2166 H 0 0 1.4285 3.1025 -0.3586 H 0 0 1.3545 2.0650 -1.8031 H 0 0 0.1605 -1.0920 -2.5747 H 0 0 0.4518 0.6279 -2.8526 H 0 0 2.6212 -0.8443 -2.5687 H 0 0 1.0423 -1.3245 0.9686 H 0 0 2.4758 -0.8441 1.9080 H 0 0 0.8967 -0.0972 2.2495 H 0 0 2.6605 2.6341 0.6601 H 0 0 2.2178 1.8346 2.1556 H 0 0 4.6666 2.0212 1.8640 H 0 0 4.1305 0.3402 2.0228 H 0 0 5.1492 2.9589 -0.4491 H 0 0 5.1299 1.8631 -1.8516 H 0 0 3.6026 2.3287 -1.0648 H 0 0 3.8346 -2.4214 -0.2943 H 0 0 3.8728 -1.4738 1.2059 H 0 0 7.4995 -2.3911 -0.8267 H 0 0 5.9452 -3.0140 -1.4305 H 0 0 6.3475 -1.2905 -1.6203 H 0 0 5.4964 -2.8920 2.2545 H 0 0 5.4784 -3.9509 0.8239 H 0 0 7.0203 -3.3006 1.4305 H 0 0 7.5523 -0.8659 1.1292 H 0 0 6.0766 -0.5394 2.0558 H 0 0 6.7540 0.5388 -0.7243 H 0 0 6.7017 1.4507 0.7900 H 0 0 -6.0388 0.8679 2.6900 H 0 0 -3.9998 2.2700 -1.5282 H 0 0 -5.4910 2.1598 -0.5625 H 0 0 -4.0723 3.0172 0.0857 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 3 1 0 2 40 2 0 3 4 1 0 4 5 1 0 4 35 1 0 4 6 1 0 6 7 1 0 6 44 1 0 6 45 1 0 7 8 1 0 7 46 1 0 7 47 1 0 8 16 1 0 8 9 1 0 8 10 1 0 9 48 1 0 9 49 1 0 9 50 1 0 10 11 1 0 10 12 1 0 10 35 1 0 12 13 1 0 12 51 1 0 12 52 1 0 13 14 1 0 13 53 1 0 13 54 1 0 14 21 1 0 14 15 1 0 14 16 1 0 15 55 1 0 15 56 1 0 15 57 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 58 1 0 18 59 1 0 19 20 2 0 19 60 1 0 20 27 1 0 20 21 1 0 21 22 1 0 21 23 1 0 22 61 1 0 22 62 1 0 22 63 1 0 23 24 1 0 23 64 1 0 23 65 1 0 24 25 1 0 24 66 1 0 24 67 1 0 25 34 1 0 25 26 1 0 25 27 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 71 1 0 29 72 1 0 30 31 1 0 30 32 1 0 30 33 1 0 31 73 1 0 31 74 1 0 31 75 1 0 32 76 1 0 32 77 1 0 32 78 1 0 33 34 1 0 33 79 1 0 33 80 1 0 34 81 1 0 34 82 1 0 35 36 1 0 35 39 1 0 36 37 1 0 36 38 2 0 37 83 1 0 39 84 1 0 39 85 1 0 39 86 1 0 M END > Phyto_00005 > 3-O-Acetyl a-boswellic acid $$$$ Phyto_00006 SciTegic07211614013D 86 90 0 0 0 0 999 V2000 -6.3409 3.0675 0.5912 C 0 0 -6.0013 1.7210 -0.0499 C 0 0 2 0 0 0 -6.3722 1.6964 -1.0723 H 0 0 -6.6401 0.5914 0.7611 C 0 0 -6.3221 -0.7441 0.0914 C 0 0 -4.8113 -0.9653 0.0235 C 0 0 2 0 0 0 -4.2304 -1.0989 1.4265 C 0 0 -2.7519 -1.4785 1.3713 C 0 0 -1.9322 -0.4872 0.5614 C 0 0 2 0 0 0 -2.6292 -0.0306 -0.6843 C 0 0 -1.9986 0.1996 -1.8066 C 0 0 -0.5228 0.0299 -2.0137 C 0 0 0.1911 -0.0836 -0.6684 C 0 0 1 0 0 0 0.1444 0.9231 -0.1995 H 0 0 -0.5473 -1.0661 0.2256 C 0 0 1 0 0 0 0.2093 -1.3837 1.5086 C 0 0 1.6699 -1.7575 1.2095 C 0 0 2.3127 -0.5554 0.5183 C 0 0 2 0 0 0 1.9985 0.3378 1.1178 H 0 0 1.6831 -0.3679 -0.8555 C 0 0 2 0 0 0 2.3131 0.8700 -1.5193 C 0 0 3.8212 0.6730 -1.6395 C 0 0 4.4523 0.5385 -0.2603 C 0 0 2 0 0 0 5.5227 0.3273 -0.3788 H 0 0 3.8221 -0.5860 0.5602 C 0 0 1 0 0 0 4.2669 -0.3539 2.0266 C 0 0 4.3931 -1.9129 0.1358 C 0 0 3.6648 -2.7720 -0.3015 O 0 0 5.7114 -2.1415 0.2435 O 0 0 4.3145 1.7942 0.4619 O 0 0 5.3043 2.6899 0.3211 C 0 0 6.2541 2.4354 -0.3810 O 0 0 5.2309 4.0130 1.0389 C 0 0 1.9155 -1.5636 -1.7721 C 0 0 -0.7876 -2.3850 -0.5307 C 0 0 -4.1292 0.1936 -0.7010 C 0 0 2 0 0 0 -4.4736 0.2066 -1.7469 H 0 0 -4.4802 1.5275 -0.0517 C 0 0 1 0 0 0 -4.1339 1.5538 0.9800 H 0 0 -3.8423 2.6787 -0.8341 C 0 0 -1.7163 0.7495 1.4473 C 0 0 -4.5628 -2.2593 -0.7632 C 0 0 -5.9568 3.0914 1.6110 H 0 0 -5.8852 3.8708 0.0123 H 0 0 -7.4227 3.1997 0.6072 H 0 0 -7.7211 0.7351 0.7926 H 0 0 -6.2442 0.5998 1.7757 H 0 0 -6.7799 -1.5552 0.6585 H 0 0 -6.7281 -0.7451 -0.9224 H 0 0 -4.7777 -1.8813 1.9646 H 0 0 -4.3527 -0.1618 1.9692 H 0 0 -2.6554 -2.5019 1.0288 H 0 0 -2.3698 -1.4651 2.4109 H 0 0 -2.5912 0.5372 -2.6484 H 0 0 -0.1455 0.9153 -2.5427 H 0 0 -0.3534 -0.8367 -2.6461 H 0 0 0.2297 -0.5377 2.1932 H 0 0 -0.2656 -2.2303 2.0132 H 0 0 1.7094 -2.6472 0.5977 H 0 0 2.1678 -1.9563 2.1616 H 0 0 1.8793 0.9998 -2.5102 H 0 0 2.0996 1.7459 -0.9090 H 0 0 4.0592 -0.1887 -2.2561 H 0 0 4.2470 1.5588 -2.1351 H 0 0 3.9149 0.6213 2.3630 H 0 0 3.8439 -1.1319 2.6620 H 0 0 5.3548 -0.3878 2.0860 H 0 0 6.0314 -3.0084 -0.0416 H 0 0 4.3093 4.0610 1.6189 H 0 0 6.0863 4.1118 1.7071 H 0 0 5.2439 4.8231 0.3097 H 0 0 1.3482 -1.4308 -2.6933 H 0 0 2.9771 -1.6404 -2.0070 H 0 0 1.5873 -2.4745 -1.2714 H 0 0 -1.2550 -2.1725 -1.4922 H 0 0 0.1650 -2.8893 -0.6933 H 0 0 -1.4428 -3.0272 0.0578 H 0 0 -4.0953 3.6259 -0.3578 H 0 0 -2.7594 2.5550 -0.8443 H 0 0 -4.2181 2.6748 -1.8573 H 0 0 -2.6818 1.1334 1.7769 H 0 0 -1.1189 0.4741 2.3164 H 0 0 -1.1951 1.5185 0.8771 H 0 0 -4.9763 -2.1594 -1.7668 H 0 0 -3.4907 -2.4445 -0.8287 H 0 0 -5.0450 -3.0931 -0.2528 H 0 0 1 2 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 3 1 0 2 38 1 0 2 4 1 0 4 5 1 0 4 46 1 0 4 47 1 0 5 6 1 0 5 48 1 0 5 49 1 0 6 36 1 0 6 7 1 0 6 42 1 0 7 8 1 0 7 50 1 0 7 51 1 0 8 9 1 0 8 52 1 0 8 53 1 0 9 15 1 0 9 10 1 0 9 41 1 0 10 11 2 0 10 36 1 0 11 12 1 0 11 54 1 0 12 13 1 0 12 55 1 0 12 56 1 0 13 14 1 0 13 20 1 0 13 15 1 0 15 16 1 0 15 35 1 0 16 17 1 0 16 57 1 0 16 58 1 0 17 18 1 0 17 59 1 0 17 60 1 0 18 19 1 0 18 25 1 0 18 20 1 0 20 21 1 0 20 34 1 0 21 22 1 0 21 61 1 0 21 62 1 0 22 23 1 0 22 63 1 0 22 64 1 0 23 24 1 0 23 25 1 0 23 30 1 0 25 26 1 0 25 27 1 0 26 65 1 0 26 66 1 0 26 67 1 0 27 28 2 0 27 29 1 0 29 68 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 69 1 0 33 70 1 0 33 71 1 0 34 72 1 0 34 73 1 0 34 74 1 0 35 75 1 0 35 76 1 0 35 77 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 40 78 1 0 40 79 1 0 40 80 1 0 41 81 1 0 41 82 1 0 41 83 1 0 42 84 1 0 42 85 1 0 42 86 1 0 M END > Phyto_00006 > 3-O-Acetyl beta-boswellic acid $$$$ Phyto_00007 SciTegic07211614013D 85 89 0 0 0 0 999 V2000 6.4589 -2.9952 0.6417 C 0 0 6.0782 -1.6458 0.0311 C 0 0 2 0 0 0 6.4564 -1.5819 -0.9875 H 0 0 6.6729 -0.5156 0.8740 C 0 0 6.3217 0.8209 0.2238 C 0 0 4.8062 0.9979 0.1355 C 0 0 2 0 0 0 4.2042 1.1077 1.5333 C 0 0 2.7250 1.4760 1.4420 C 0 0 1.9329 0.4547 0.6380 C 0 0 2 0 0 0 2.6526 -0.0043 -0.5927 C 0 0 2.0127 -0.2931 -1.7332 C 0 0 0.5518 -0.1552 -1.8483 C 0 0 0.0248 -0.1932 -2.9400 O 0 0 -0.2120 -0.0062 -0.5515 C 0 0 1 0 0 0 -0.1857 -0.9952 -0.0461 H 0 0 0.5378 1.0031 0.3052 C 0 0 1 0 0 0 -0.2118 1.3820 1.5710 C 0 0 -1.6663 1.7632 1.2527 C 0 0 -2.3289 0.5568 0.5893 C 0 0 2 0 0 0 -2.0441 -0.3245 1.2205 H 0 0 -1.6897 0.3046 -0.7733 C 0 0 2 0 0 0 -2.3457 -0.9434 -1.3908 C 0 0 -3.8474 -0.7168 -1.5351 C 0 0 -4.4869 -0.5161 -0.1687 C 0 0 2 0 0 0 -5.5511 -0.2861 -0.3029 H 0 0 -3.8374 0.6254 0.6135 C 0 0 1 0 0 0 -4.3024 0.4620 2.0832 C 0 0 -4.3729 1.9474 0.1317 C 0 0 -3.6203 2.7712 -0.3319 O 0 0 -5.6863 2.2108 0.2170 O 0 0 -4.3809 -1.7452 0.6032 O 0 0 -5.3876 -2.6257 0.4883 C 0 0 -6.3260 -2.3798 -0.2320 O 0 0 -5.3473 -3.9209 1.2577 C 0 0 -1.8929 1.4719 -1.7316 C 0 0 0.7750 2.2855 -0.5127 C 0 0 4.1601 -0.1686 -0.6059 C 0 0 2 0 0 0 4.5056 -0.1553 -1.6497 H 0 0 4.5528 -1.5025 0.0216 C 0 0 1 0 0 0 4.1967 -1.5570 1.0495 H 0 0 3.9573 -2.6601 -0.7849 C 0 0 1.7376 -0.7736 1.5409 C 0 0 4.5377 2.2921 -0.6455 C 0 0 6.0219 -3.7986 0.0487 H 0 0 7.5440 -3.0977 0.6488 H 0 0 6.0820 -3.0512 1.6630 H 0 0 6.2657 -0.5558 1.8830 H 0 0 7.7576 -0.6268 0.9162 H 0 0 6.7442 0.8545 -0.7826 H 0 0 6.7448 1.6352 0.8140 H 0 0 4.7320 1.8900 2.0891 H 0 0 4.3236 0.1652 2.0653 H 0 0 2.6195 2.4895 1.0805 H 0 0 2.3243 1.4746 2.4753 H 0 0 2.5811 -0.6326 -2.5876 H 0 0 -0.2367 0.5603 2.2864 H 0 0 0.2749 2.2407 2.0442 H 0 0 -2.1662 1.9937 2.1971 H 0 0 -1.6937 2.6379 0.6195 H 0 0 -1.9064 -1.1310 -2.3691 H 0 0 -2.1617 -1.7968 -0.7386 H 0 0 -4.0606 0.1253 -2.1864 H 0 0 -4.2896 -1.6117 -1.9998 H 0 0 -3.9774 -0.5071 2.4615 H 0 0 -3.8672 1.2544 2.6922 H 0 0 -5.3897 0.5240 2.1293 H 0 0 -5.9830 3.0730 -0.1051 H 0 0 -4.4318 -3.9647 1.8476 H 0 0 -6.2102 -3.9763 1.9213 H 0 0 -5.3707 -4.7585 0.5605 H 0 0 -1.2703 1.3295 -2.6148 H 0 0 -2.9404 1.5194 -2.0292 H 0 0 -1.6134 2.4016 -1.2361 H 0 0 1.4792 2.9283 0.0155 H 0 0 1.1839 2.0235 -1.4886 H 0 0 -0.1699 2.8125 -0.6443 H 0 0 4.3331 -2.6217 -1.8073 H 0 0 4.2442 -3.6070 -0.3276 H 0 0 2.8706 -2.5754 -0.7938 H 0 0 1.1480 -1.5229 1.0126 H 0 0 2.7101 -1.1927 1.7996 H 0 0 1.2164 -0.4765 2.4509 H 0 0 4.9912 3.1334 -0.1214 H 0 0 4.9688 2.2104 -1.6432 H 0 0 3.4624 2.4513 -0.7262 H 0 0 1 2 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 3 1 0 2 39 1 0 2 4 1 0 4 5 1 0 4 47 1 0 4 48 1 0 5 6 1 0 5 49 1 0 5 50 1 0 6 37 1 0 6 7 1 0 6 43 1 0 7 8 1 0 7 51 1 0 7 52 1 0 8 9 1 0 8 53 1 0 8 54 1 0 9 16 1 0 9 10 1 0 9 42 1 0 10 11 2 0 10 37 1 0 11 12 1 0 11 55 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 21 1 0 14 16 1 0 16 17 1 0 16 36 1 0 17 18 1 0 17 56 1 0 17 57 1 0 18 19 1 0 18 58 1 0 18 59 1 0 19 20 1 0 19 26 1 0 19 21 1 0 21 22 1 0 21 35 1 0 22 23 1 0 22 60 1 0 22 61 1 0 23 24 1 0 23 62 1 0 23 63 1 0 24 25 1 0 24 26 1 0 24 31 1 0 26 27 1 0 26 28 1 0 27 64 1 0 27 65 1 0 27 66 1 0 28 29 2 0 28 30 1 0 30 67 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 68 1 0 34 69 1 0 34 70 1 0 35 71 1 0 35 72 1 0 35 73 1 0 36 74 1 0 36 75 1 0 36 76 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 77 1 0 41 78 1 0 41 79 1 0 42 80 1 0 42 81 1 0 42 82 1 0 43 83 1 0 43 84 1 0 43 85 1 0 M END > Phyto_00007 > 3-O-Acetyl 11-keto-beta-boswellic acid $$$$ Phyto_00008 SciTegic07211614013D 84 88 0 0 0 0 999 V2000 6.3006 2.8719 -1.3169 C 0 0 5.9168 1.8240 -0.2745 C 0 0 2 0 0 0 6.1333 2.1942 0.7226 H 0 0 6.6858 0.5264 -0.5351 C 0 0 6.3385 -0.4832 0.5543 C 0 0 4.8408 -0.7754 0.5948 C 0 0 2 0 0 0 4.5772 -1.6003 1.8668 C 0 0 4.4153 -1.5802 -0.6259 C 0 0 2.9478 -2.0149 -0.5168 C 0 0 2.0220 -0.8129 -0.3920 C 0 0 2 0 0 0 2.1533 -0.0955 -1.7450 C 0 0 2.5509 0.1485 0.6221 C 0 0 4.0224 0.5136 0.6808 C 0 0 2 0 0 0 4.2150 0.9761 1.6713 H 0 0 4.4167 1.5108 -0.3957 C 0 0 1 0 0 0 4.2527 1.1165 -1.3940 H 0 0 3.6352 2.8150 -0.2196 C 0 0 1.7673 0.7184 1.5301 C 0 0 0.3327 0.4440 1.5779 C 0 0 -0.2325 -0.4063 0.7371 C 0 0 0.5558 -1.1460 -0.2999 C 0 0 2 0 0 0 0.5368 -2.6210 0.1260 C 0 0 -0.1701 -1.1364 -1.6376 C 0 0 -1.6465 -1.5452 -1.4556 C 0 0 -2.3054 -0.5057 -0.5562 C 0 0 2 0 0 0 -1.9517 0.4827 -0.9506 H 0 0 -1.7392 -0.6091 0.8564 C 0 0 1 0 0 0 -2.0560 -1.9274 1.5573 C 0 0 -2.3286 0.5318 1.6982 C 0 0 -3.8506 0.4031 1.7245 C 0 0 -4.4305 0.5251 0.3237 C 0 0 1 0 0 0 -5.5120 0.3447 0.3698 H 0 0 -4.2190 1.8759 -0.1769 O 0 0 -5.1803 2.7775 0.0774 C 0 0 -5.0310 4.1958 -0.4095 C 0 0 -6.1654 2.4519 0.6966 O 0 0 -3.8117 -0.4736 -0.6565 C 0 0 2 0 0 0 -4.4419 -1.8284 -0.4773 C 0 0 -5.7628 -1.9835 -0.6587 O 0 0 -3.7588 -2.7765 -0.1701 O 0 0 -4.1912 0.0171 -2.0769 C 0 0 5.7237 3.7811 -1.1477 H 0 0 7.3641 3.0955 -1.2328 H 0 0 6.0881 2.4871 -2.3144 H 0 0 6.4035 0.1282 -1.5094 H 0 0 7.7566 0.7300 -0.5243 H 0 0 6.6508 -0.0842 1.5240 H 0 0 6.8837 -1.4134 0.3764 H 0 0 3.5150 -1.8355 1.9337 H 0 0 4.8776 -1.0243 2.7421 H 0 0 5.1523 -2.5253 1.8257 H 0 0 4.5798 -1.0014 -1.5282 H 0 0 5.0348 -2.4839 -0.6809 H 0 0 2.8775 -2.6847 0.3376 H 0 0 2.6944 -2.5670 -1.4314 H 0 0 3.2076 0.0640 -1.9709 H 0 0 1.7029 -0.7079 -2.5262 H 0 0 1.6424 0.8662 -1.6975 H 0 0 3.8552 3.2410 0.7593 H 0 0 3.9268 3.5211 -0.9970 H 0 0 2.5671 2.6116 -0.2956 H 0 0 2.2131 1.3995 2.2409 H 0 0 -0.2734 0.9487 2.3157 H 0 0 -0.4811 -3.0052 0.0600 H 0 0 1.1862 -3.1978 -0.5325 H 0 0 0.8918 -2.7073 1.1530 H 0 0 0.2965 -1.8420 -2.3223 H 0 0 -0.1986 -0.1305 -2.0648 H 0 0 -1.7326 -2.5410 -1.0574 H 0 0 -2.1090 -1.5273 -2.4484 H 0 0 -1.4903 -1.9897 2.4869 H 0 0 -3.1226 -1.9748 1.7772 H 0 0 -1.7815 -2.7590 0.9085 H 0 0 -1.9477 0.4522 2.7184 H 0 0 -2.0387 1.4867 1.2673 H 0 0 -4.1566 -0.5335 2.1827 H 0 0 -4.2554 1.2160 2.3455 H 0 0 -4.0864 4.2991 -0.9434 H 0 0 -5.8556 4.4386 -1.0798 H 0 0 -5.0431 4.8756 0.4424 H 0 0 -6.1218 -2.8724 -0.5323 H 0 0 -3.7907 1.0185 -2.2344 H 0 0 -3.7734 -0.6624 -2.8197 H 0 0 -5.2765 0.0402 -2.1754 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 3 1 0 2 15 1 0 2 4 1 0 4 5 1 0 4 45 1 0 4 46 1 0 5 6 1 0 5 47 1 0 5 48 1 0 6 13 1 0 6 7 1 0 6 8 1 0 7 49 1 0 7 50 1 0 7 51 1 0 8 9 1 0 8 52 1 0 8 53 1 0 9 10 1 0 9 54 1 0 9 55 1 0 10 21 1 0 10 11 1 0 10 12 1 0 11 56 1 0 11 57 1 0 11 58 1 0 12 13 1 0 12 18 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 59 1 0 17 60 1 0 17 61 1 0 18 19 1 0 18 62 1 0 19 20 2 0 19 63 1 0 20 27 1 0 20 21 1 0 21 22 1 0 21 23 1 0 22 64 1 0 22 65 1 0 22 66 1 0 23 24 1 0 23 67 1 0 23 68 1 0 24 25 1 0 24 69 1 0 24 70 1 0 25 26 1 0 25 37 1 0 25 27 1 0 27 28 1 0 27 29 1 0 28 71 1 0 28 72 1 0 28 73 1 0 29 30 1 0 29 74 1 0 29 75 1 0 30 31 1 0 30 76 1 0 30 77 1 0 31 32 1 0 31 33 1 0 31 37 1 0 33 34 1 0 34 35 1 0 34 36 2 0 35 78 1 0 35 79 1 0 35 80 1 0 37 38 1 0 37 41 1 0 38 39 1 0 38 40 2 0 39 81 1 0 41 82 1 0 41 83 1 0 41 84 1 0 M END > Phyto_00008 > 3-O-Acetyl 9,11-dehydro beta-boswellic acid $$$$ Phyto_00009 SciTegic07211614013D 29 29 0 0 0 0 999 V2000 5.1337 0.6909 -0.5079 C 0 0 4.1137 -0.1113 -0.3288 C 0 0 3.2183 0.0646 0.8706 C 0 0 1.7911 0.2225 0.4132 C 0 0 0.9871 -0.8921 0.2652 C 0 0 -0.3256 -0.7487 -0.1553 C 0 0 -1.1177 -1.8441 -0.3018 O 0 0 -0.5315 -3.1130 -0.0047 C 0 0 -0.8311 0.5190 -0.4277 C 0 0 -2.1184 0.6650 -0.8411 O 0 0 -3.0684 0.6503 0.1072 C 0 0 -4.5235 0.6837 -0.2833 C 0 0 -2.7567 0.6104 1.2740 O 0 0 -0.0194 1.6322 -0.2772 C 0 0 1.2872 1.4824 0.1480 C 0 0 5.3356 1.4755 0.2064 H 0 0 5.7727 0.5678 -1.3697 H 0 0 3.9117 -0.8958 -1.0430 H 0 0 3.2985 -0.8107 1.5153 H 0 0 3.5228 0.9527 1.4243 H 0 0 1.3818 -1.8747 0.4777 H 0 0 0.3238 -3.2803 -0.6594 H 0 0 -0.2020 -3.1267 1.0342 H 0 0 -1.2692 -3.8998 -0.1624 H 0 0 -4.8895 -0.3353 -0.4086 H 0 0 -5.0978 1.1827 0.4972 H 0 0 -4.6356 1.2279 -1.2211 H 0 0 -0.4092 2.6171 -0.4879 H 0 0 1.9173 2.3512 0.2691 H 0 0 1 2 2 0 1 16 1 0 1 17 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 19 1 0 3 20 1 0 4 15 1 0 4 5 2 0 5 6 1 0 5 21 1 0 6 7 1 0 6 9 2 0 7 8 1 0 8 22 1 0 8 23 1 0 8 24 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 11 13 2 0 12 25 1 0 12 26 1 0 12 27 1 0 14 15 2 0 14 28 1 0 15 29 1 0 M END > Phyto_00009 > Acetyleugenol $$$$ Phyto_00010 SciTegic07211614013D 59 61 0 0 0 0 999 V2000 -3.5970 4.8779 -0.6653 C 0 0 -3.4248 3.4988 -0.0827 C 0 0 -4.0920 3.1555 0.8644 O 0 0 -2.5303 2.6519 -0.6158 O 0 0 -2.4181 1.3401 -0.0034 C 0 0 1 0 0 0 -3.7475 0.5771 -0.1439 C 0 0 -3.4441 -0.6867 -0.9744 C 0 0 2 0 0 0 -4.0169 -1.5350 -0.6000 H 0 0 -1.9264 -0.9258 -0.7709 C 0 0 1 0 0 0 -1.4907 -1.5076 -1.5832 H 0 0 -1.3532 0.5057 -0.7361 C 0 0 2 0 0 0 -1.2061 0.8813 -1.7487 H 0 0 -0.0341 0.5164 0.0317 C 0 0 1 0 0 0 0.3584 1.5326 0.0666 H 0 0 -0.2627 0.0371 1.3835 O 0 0 -0.9601 -1.1107 1.5258 C 0 0 -1.7261 -1.6049 0.5522 C 0 0 -2.3905 -2.8337 0.7814 C 0 0 -2.2509 -3.4120 1.8428 O 0 0 -3.1787 -3.3636 -0.1770 O 0 0 -3.8183 -4.6058 0.1225 C 0 0 0.9066 -0.3362 -0.6242 O 0 0 2.2142 -0.3106 -0.0484 C 0 0 1 0 0 0 2.1482 -0.5455 1.0140 H 0 0 3.0997 -1.3463 -0.7462 C 0 0 1 0 0 0 3.1333 -1.1358 -1.8151 H 0 0 4.5149 -1.2711 -0.1649 C 0 0 2 0 0 0 4.4886 -1.5300 0.8935 H 0 0 5.0479 0.1554 -0.3304 C 0 0 1 0 0 0 5.1208 0.3962 -1.3910 H 0 0 4.0871 1.1331 0.3513 C 0 0 2 0 0 0 4.0460 0.9173 1.4189 H 0 0 2.7828 0.9898 -0.2147 O 0 0 4.5810 2.5655 0.1389 C 0 0 3.7511 3.4691 0.8715 O 0 0 6.3393 0.2557 0.2732 O 0 0 5.3661 -2.1849 -0.8596 O 0 0 2.5645 -2.6539 -0.5323 O 0 0 -3.7329 -0.4581 -2.3551 O 0 0 -2.0476 1.4819 1.4743 C 0 0 -3.9012 4.7962 -1.7088 H 0 0 -4.3615 5.4162 -0.1051 H 0 0 -2.6527 5.4190 -0.6035 H 0 0 -4.1226 0.2962 0.8401 H 0 0 -4.4807 1.1964 -0.6607 H 0 0 -0.8715 -1.6644 2.4489 H 0 0 -4.4603 -4.4830 0.9948 H 0 0 -3.0623 -5.3627 0.3315 H 0 0 -4.4203 -4.9194 -0.7304 H 0 0 5.6094 2.6510 0.4898 H 0 0 4.5375 2.8112 -0.9222 H 0 0 4.0065 4.3975 0.7829 H 0 0 6.9986 -0.3407 -0.1072 H 0 0 5.0832 -3.1078 -0.8015 H 0 0 1.6667 -2.7718 -0.8717 H 0 0 -4.6691 -0.3023 -2.5406 H 0 0 -1.0246 1.8486 1.5588 H 0 0 -2.7271 2.1870 1.9532 H 0 0 -2.1273 0.5112 1.9636 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 11 1 0 5 6 1 0 5 40 1 0 6 7 1 0 6 44 1 0 6 45 1 0 7 8 1 0 7 9 1 0 7 39 1 0 9 10 1 0 9 17 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 13 22 1 0 15 16 1 0 16 17 2 0 16 46 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 47 1 0 21 48 1 0 21 49 1 0 22 23 1 0 23 24 1 0 23 33 1 0 23 25 1 0 25 26 1 0 25 27 1 0 25 38 1 0 27 28 1 0 27 29 1 0 27 37 1 0 29 30 1 0 29 31 1 0 29 36 1 0 31 32 1 0 31 33 1 0 31 34 1 0 34 35 1 0 34 50 1 0 34 51 1 0 35 52 1 0 36 53 1 0 37 54 1 0 38 55 1 0 39 56 1 0 40 57 1 0 40 58 1 0 40 59 1 0 M END > Phyto_00010 > 8-Acetylshanzhiside methyl ester $$$$ Phyto_00011 SciTegic07211614013D 18 17 0 0 0 0 999 V2000 0.2358 0.7562 -0.9287 C 0 0 0.4226 -0.6033 -0.3058 C 0 0 -0.6483 -1.3424 0.0270 C 0 0 -2.0014 -0.7594 -0.0549 C 0 0 -2.1401 0.4196 -0.3111 O 0 0 -3.0831 -1.5351 0.1547 O 0 0 1.7822 -1.1225 -0.0616 C 0 0 1.9327 -2.2181 0.4404 O 0 0 2.8566 -0.3810 -0.3955 O 0 0 0.2296 1.8070 0.1515 C 0 0 0.3631 1.4850 1.3084 O 0 0 0.0757 3.1007 -0.1716 O 0 0 1.0529 0.9533 -1.6226 H 0 0 -0.7119 0.7823 -1.4665 H 0 0 -0.5191 -2.3634 0.3545 H 0 0 -3.9485 -1.1084 0.0905 H 0 0 3.7266 -0.7632 -0.2163 H 0 0 0.0782 3.7381 0.5555 H 0 0 1 2 1 0 1 10 1 0 1 13 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 16 1 0 7 8 2 0 7 9 1 0 9 17 1 0 10 11 2 0 10 12 1 0 12 18 1 0 M END > Phyto_00011 > trans-Aconitic acid $$$$ Phyto_00012 SciTegic07211614013D 93 99 0 0 0 0 999 V2000 -4.3429 -0.1679 -3.2928 C 0 0 -3.0264 0.4239 -2.7855 C 0 0 -3.0152 0.4060 -1.3201 N 0 0 -3.7201 -0.7467 -0.7734 C 0 0 -3.6027 -0.8575 0.7455 C 0 0 2 0 0 0 -4.5859 0.1266 1.3957 C 0 0 1 0 0 0 -4.4193 0.1243 2.4716 H 0 0 -4.3417 1.5197 0.8368 C 0 0 -2.9003 1.9240 1.1351 C 0 0 1 0 0 0 -2.8138 2.1196 2.2100 H 0 0 -1.8461 0.8880 0.7504 C 0 0 1 0 0 0 -2.1668 -0.5572 1.1494 C 0 0 2 0 0 0 -1.9878 -0.7300 2.2227 H 0 0 -1.2681 -1.3939 0.2537 C 0 0 2 0 0 0 -0.3869 -1.7149 0.8465 H 0 0 -0.7553 -0.4469 -0.8478 C 0 0 1 0 0 0 -0.7704 -0.9438 -1.8229 H 0 0 -1.7021 0.7376 -0.7661 C 0 0 0.6532 -0.0529 -0.4383 C 0 0 2 0 0 0 0.6291 0.3323 1.0335 C 0 0 2 0 0 0 0.6072 -0.5494 1.6893 H 0 0 -0.4960 1.3070 1.3469 C 0 0 1 0 0 0 -0.6056 1.4079 2.4316 H 0 0 0.0013 2.6396 0.7736 C 0 0 1.5184 2.4876 0.6242 C 0 0 1 0 0 0 1.8727 1.1799 1.3160 C 0 0 2 0 0 0 1.9842 1.3319 2.3956 H 0 0 3.0677 0.5700 0.7717 O 0 0 3.7257 -0.2991 1.5632 C 0 0 3.2575 -0.6158 2.6384 O 0 0 5.0166 -0.8670 1.1235 C 0 0 5.6143 -0.4193 -0.0562 C 0 0 6.8222 -0.9505 -0.4584 C 0 0 7.4364 -1.9320 0.2991 C 0 0 6.8469 -2.3843 1.4663 C 0 0 5.6417 -1.8580 1.8829 C 0 0 1.7668 2.2846 -0.8594 C 0 0 2 0 0 0 1.2912 3.1254 -1.4110 H 0 0 1.2022 0.9833 -1.3892 C 0 0 2 0 0 0 2.0728 0.4785 -1.8987 H 0 0 0.2978 1.2424 -2.4672 O 0 0 3.1752 2.3682 -1.1435 O 0 0 3.4763 2.8594 -2.4512 C 0 0 2.2325 3.6152 1.1693 O 0 0 1.4944 -1.2674 -0.5613 O 0 0 1.6330 -1.7909 -1.7895 C 0 0 1.0727 -1.2806 -2.7305 O 0 0 2.4874 -3.0153 -1.9947 C 0 0 -1.8253 -2.5610 -0.3162 O 0 0 -0.8931 -3.6324 -0.4749 C 0 0 -2.6333 3.1501 0.4451 O 0 0 -3.0505 4.3187 1.1539 C 0 0 -5.9201 -0.2891 1.1111 O 0 0 -4.0226 -2.2527 1.2202 C 0 0 -5.3644 -2.5138 0.8037 O 0 0 -5.8561 -3.7963 1.1978 C 0 0 -4.4387 -1.1952 -2.9413 H 0 0 -5.1767 0.4243 -2.9158 H 0 0 -4.3512 -0.1546 -4.3826 H 0 0 -2.9305 1.4512 -3.1370 H 0 0 -2.1926 -0.1683 -3.1624 H 0 0 -3.4105 -1.6614 -1.2701 H 0 0 -4.7948 -0.6279 -1.0188 H 0 0 -5.0228 2.2275 1.3198 H 0 0 -4.5251 1.5356 -0.2358 H 0 0 -1.3074 1.6533 -1.2150 H 0 0 -0.4483 2.8379 -0.1964 H 0 0 -0.2255 3.4516 1.4664 H 0 0 5.1341 0.3441 -0.6504 H 0 0 7.2878 -0.6019 -1.3684 H 0 0 8.3802 -2.3472 -0.0223 H 0 0 7.3315 -3.1509 2.0527 H 0 0 5.1826 -2.2120 2.7942 H 0 0 0.6165 1.9024 -3.0980 H 0 0 3.0362 2.1984 -3.1978 H 0 0 3.0649 3.8623 -2.5661 H 0 0 4.5573 2.8923 -2.5869 H 0 0 2.0218 4.4574 0.7433 H 0 0 3.4900 -2.7122 -2.2964 H 0 0 2.0471 -3.6394 -2.7723 H 0 0 2.5431 -3.5797 -1.0639 H 0 0 -1.3981 -4.4907 -0.9180 H 0 0 -0.0799 -3.3129 -1.1267 H 0 0 -0.4902 -3.9107 0.4989 H 0 0 -4.1258 4.2744 1.3265 H 0 0 -2.5306 4.3682 2.1106 H 0 0 -2.8132 5.2047 0.5651 H 0 0 -6.6001 0.2862 1.4875 H 0 0 -3.3562 -2.9993 0.7882 H 0 0 -3.9641 -2.2993 2.3077 H 0 0 -5.2278 -4.5750 0.7653 H 0 0 -5.8357 -3.8750 2.2848 H 0 0 -6.8800 -3.9173 0.8439 H 0 0 1 2 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 3 1 0 2 60 1 0 2 61 1 0 3 18 1 0 3 4 1 0 4 5 1 0 4 62 1 0 4 63 1 0 5 12 1 0 5 6 1 0 5 54 1 0 6 7 1 0 6 8 1 0 6 53 1 0 8 9 1 0 8 64 1 0 8 65 1 0 9 10 1 0 9 11 1 0 9 51 1 0 11 18 1 0 11 22 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 49 1 0 16 17 1 0 16 18 1 0 16 19 1 0 18 66 1 0 19 39 1 0 19 20 1 0 19 45 1 0 20 21 1 0 20 26 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 67 1 0 24 68 1 0 25 26 1 0 25 37 1 0 25 44 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 36 1 0 31 32 2 0 32 33 1 0 32 69 1 0 33 34 2 0 33 70 1 0 34 35 1 0 34 71 1 0 35 36 2 0 35 72 1 0 36 73 1 0 37 38 1 0 37 39 1 0 37 42 1 0 39 40 1 0 39 41 1 0 41 74 1 0 42 43 1 0 43 75 1 0 43 76 1 0 43 77 1 0 44 78 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 79 1 0 48 80 1 0 48 81 1 0 49 50 1 0 50 82 1 0 50 83 1 0 50 84 1 0 51 52 1 0 52 85 1 0 52 86 1 0 52 87 1 0 53 88 1 0 54 55 1 0 54 89 1 0 54 90 1 0 55 56 1 0 56 91 1 0 56 92 1 0 56 93 1 0 M END > Phyto_00012 > Aconitine $$$$ Phyto_00013 SciTegic07211614013D 104112 0 0 0 0 999 V2000 -4.8162 -3.2742 0.2998 C 0 0 -4.9504 -1.7502 0.2823 C 0 0 2 0 0 0 -4.6709 -1.3718 1.2655 H 0 0 -6.4029 -1.4021 0.0146 C 0 0 -6.5659 0.0804 -0.2695 C 0 0 2 0 0 0 -5.7390 0.5000 -1.3298 O 0 0 -4.4254 0.0797 -1.4331 C 0 0 2 0 0 0 -4.2816 -0.1181 -2.4953 H 0 0 -3.9813 -1.1963 -0.7368 C 0 0 1 0 0 0 -3.7709 -1.9601 -1.4855 H 0 0 -2.6772 -0.8262 -0.0114 C 0 0 1 0 0 0 -2.9711 -0.3924 1.4261 C 0 0 -1.5914 -1.8974 -0.0742 C 0 0 2 0 0 0 -1.2410 -2.0313 -1.0976 H 0 0 -2.0994 -3.1538 0.4469 O 0 0 -1.5259 -4.2788 -0.0084 C 0 0 -2.0006 -5.6204 0.4873 C 0 0 -0.6292 -4.2157 -0.8157 O 0 0 -0.4527 -1.3901 0.8049 C 0 0 -0.0269 0.0564 0.5279 C 0 0 1 0 0 0 0.8072 0.6585 1.6959 C 0 0 1.4657 0.2996 0.3584 C 0 0 1 0 0 0 2.4288 -0.8932 0.3783 C 0 0 3.7940 -0.3979 0.8702 C 0 0 4.2864 0.7424 -0.0201 C 0 0 2 0 0 0 4.3557 0.3921 -1.0499 H 0 0 5.5791 1.1624 0.4211 O 0 0 6.6599 0.4532 -0.1880 C 0 0 1 0 0 0 6.5752 0.5229 -1.2724 H 0 0 7.9895 1.0653 0.2607 C 0 0 2 0 0 0 8.0569 1.0327 1.3481 H 0 0 8.0647 2.4215 -0.1833 O 0 0 9.1434 0.2626 -0.3480 C 0 0 1 0 0 0 9.1060 0.3372 -1.4348 H 0 0 10.3882 0.7818 0.1242 O 0 0 9.0077 -1.2042 0.0718 C 0 0 2 0 0 0 9.0969 -1.2828 1.1553 H 0 0 10.0377 -1.9759 -0.5493 O 0 0 7.6388 -1.7287 -0.3696 C 0 0 6.6117 -0.9194 0.2068 O 0 0 3.3181 1.9266 0.0484 C 0 0 3.8527 3.0756 -0.8089 C 0 0 3.1775 2.3900 1.4997 C 0 0 1.9541 1.4841 -0.4820 C 0 0 2 0 0 0 2.0451 1.1825 -1.5254 H 0 0 0.9249 2.6086 -0.3358 C 0 0 -0.3848 2.1004 -0.9374 C 0 0 -1.0385 1.0450 -0.0490 C 0 0 1 0 0 0 -1.5066 1.5702 0.7836 H 0 0 -2.1259 0.3607 -0.8326 C 0 0 1 0 0 0 -1.5560 -0.1548 -2.1556 C 0 0 -3.3930 1.1840 -1.1060 C 0 0 -6.2530 0.8923 1.0061 C 0 0 1 0 0 0 -5.2073 1.0446 1.2733 H 0 0 -7.2899 2.0378 0.9858 C 0 0 2 0 0 0 -8.1051 1.7830 -0.3014 C 0 0 1 0 0 0 -9.1558 2.0236 -0.1388 H 0 0 -7.5807 2.5555 -1.3832 O 0 0 -7.9478 0.3719 -0.5659 O 0 0 -6.9375 3.4840 1.3395 C 0 0 -7.2823 1.0206 1.9893 O 0 0 -3.8902 -3.5517 0.8034 H 0 0 -5.6631 -3.7074 0.8321 H 0 0 -4.7998 -3.6493 -0.7235 H 0 0 -6.9958 -1.6646 0.8907 H 0 0 -6.7636 -1.9711 -0.8422 H 0 0 -3.2770 -1.2592 2.0119 H 0 0 -2.0737 0.0441 1.8646 H 0 0 -3.7720 0.3470 1.4259 H 0 0 -2.8089 -5.4776 1.2045 H 0 0 -2.3618 -6.2116 -0.3542 H 0 0 -1.1744 -6.1424 0.9701 H 0 0 0.4114 -2.0381 0.6581 H 0 0 -0.7649 -1.4643 1.8466 H 0 0 0.6685 1.7155 1.9229 H 0 0 1.0168 0.0153 2.5506 H 0 0 2.0504 -1.6601 1.0542 H 0 0 2.5267 -1.3037 -0.6267 H 0 0 4.5104 -1.2187 0.8364 H 0 0 3.7000 -0.0415 1.8960 H 0 0 7.3601 2.9876 0.1605 H 0 0 11.1638 0.3196 -0.2220 H 0 0 10.0124 -2.9167 -0.3272 H 0 0 7.5670 -1.6877 -1.4564 H 0 0 7.5197 -2.7596 -0.0360 H 0 0 3.1578 3.9143 -0.7667 H 0 0 4.8250 3.3899 -0.4297 H 0 0 3.9561 2.7411 -1.8412 H 0 0 2.8010 1.5682 2.1087 H 0 0 4.1506 2.7052 1.8763 H 0 0 2.4808 3.2269 1.5480 H 0 0 0.7818 2.8466 0.7183 H 0 0 1.2633 3.4942 -0.8737 H 0 0 -0.1818 1.6656 -1.9161 H 0 0 -1.0705 2.9391 -1.0572 H 0 0 -1.4363 0.6778 -2.8487 H 0 0 -0.5870 -0.6208 -1.9767 H 0 0 -2.2386 -0.8888 -2.5838 H 0 0 -3.2498 1.8483 -1.9582 H 0 0 -3.6909 1.7462 -0.2210 H 0 0 -8.0540 2.4355 -2.2179 H 0 0 -6.1718 3.8492 0.6552 H 0 0 -7.8282 4.1064 1.2538 H 0 0 -6.5615 3.5267 2.3617 H 0 0 1 2 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 3 1 0 2 9 1 0 2 4 1 0 4 5 1 0 4 65 1 0 4 66 1 0 5 59 1 0 5 6 1 0 5 53 1 0 6 7 1 0 7 52 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 50 1 0 11 12 1 0 11 13 1 0 12 67 1 0 12 68 1 0 12 69 1 0 13 14 1 0 13 15 1 0 13 19 1 0 15 16 1 0 16 17 1 0 16 18 2 0 17 70 1 0 17 71 1 0 17 72 1 0 19 20 1 0 19 73 1 0 19 74 1 0 20 22 1 0 20 48 1 0 20 21 1 0 21 22 1 0 21 75 1 0 21 76 1 0 22 44 1 0 22 23 1 0 23 24 1 0 23 77 1 0 23 78 1 0 24 25 1 0 24 79 1 0 24 80 1 0 25 26 1 0 25 27 1 0 25 41 1 0 27 28 1 0 28 29 1 0 28 40 1 0 28 30 1 0 30 31 1 0 30 32 1 0 30 33 1 0 32 81 1 0 33 34 1 0 33 35 1 0 33 36 1 0 35 82 1 0 36 37 1 0 36 38 1 0 36 39 1 0 38 83 1 0 39 40 1 0 39 84 1 0 39 85 1 0 41 42 1 0 41 43 1 0 41 44 1 0 42 86 1 0 42 87 1 0 42 88 1 0 43 89 1 0 43 90 1 0 43 91 1 0 44 45 1 0 44 46 1 0 46 47 1 0 46 92 1 0 46 93 1 0 47 48 1 0 47 94 1 0 47 95 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 51 96 1 0 51 97 1 0 51 98 1 0 52 99 1 0 52100 1 0 53 54 1 0 53 61 1 0 53 55 1 0 55 56 1 0 55 60 1 0 55 61 1 0 56 57 1 0 56 58 1 0 56 59 1 0 58101 1 0 60102 1 0 60103 1 0 60104 1 0 M END > Phyto_00013 > Actein $$$$ Phyto_00014 SciTegic07211614013D 32 34 0 0 0 0 999 V2000 3.3589 -1.5915 -0.8994 C 0 0 2.0763 -1.3046 -0.8286 N 0 0 1.6664 -0.1628 -0.2856 C 0 0 2.6224 0.7391 0.2109 C 0 0 3.9800 0.3903 0.1080 C 0 0 4.2937 -0.7771 -0.4439 N 0 0 4.9664 1.2363 0.5839 N 0 0 1.9472 1.8027 0.7088 N 0 0 0.6689 1.6179 0.5487 C 0 0 0.4447 0.4208 -0.0635 N 0 0 -0.8615 -0.1423 -0.4143 C 0 0 1 0 0 0 -0.8037 -0.6679 -1.3675 H 0 0 -1.3518 -1.0965 0.6972 C 0 0 1 0 0 0 -0.8876 -0.8432 1.6503 H 0 0 -2.8764 -0.8528 0.7557 C 0 0 1 0 0 0 -3.1659 -0.4789 1.7378 H 0 0 -3.1269 0.2200 -0.3273 C 0 0 2 0 0 0 -3.4165 -0.2501 -1.2671 H 0 0 -1.8606 0.8989 -0.4740 O 0 0 -4.2067 1.2007 0.1342 C 0 0 -4.5058 2.1126 -0.9246 O 0 0 -3.5901 -2.0517 0.4474 O 0 0 -1.0748 -2.4546 0.3493 O 0 0 3.6582 -2.5280 -1.3464 H 0 0 4.7243 2.0812 0.9942 H 0 0 5.9000 0.9844 0.5070 H 0 0 -0.1006 2.3105 0.8559 H 0 0 -5.1073 0.6490 0.4038 H 0 0 -3.8473 1.7555 1.0009 H 0 0 -5.1841 2.7649 -0.7020 H 0 0 -4.5500 -1.9401 0.4126 H 0 0 -1.4147 -3.1003 0.9838 H 0 0 1 6 1 0 1 2 2 0 1 24 1 0 2 3 1 0 3 10 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 7 25 1 0 7 26 1 0 8 9 2 0 9 10 1 0 9 27 1 0 10 11 1 0 11 12 1 0 11 19 1 0 11 13 1 0 13 14 1 0 13 15 1 0 13 23 1 0 15 16 1 0 15 17 1 0 15 22 1 0 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 20 28 1 0 20 29 1 0 21 30 1 0 22 31 1 0 23 32 1 0 M END > Phyto_00014 > Adenosine $$$$ Phyto_00015 SciTegic07211614013D 59 62 0 0 0 0 999 V2000 -2.1131 -4.5068 -0.1833 C 0 0 -3.1713 -3.7466 -0.2690 C 0 0 -3.1591 -2.4558 0.1148 O 0 0 -1.9274 -1.7720 0.2365 C 0 0 2 0 0 0 -1.5903 -1.4772 -0.7573 H 0 0 -0.8435 -2.6110 0.8913 C 0 0 1 0 0 0 -0.9866 -2.6353 1.9716 H 0 0 -0.7964 -4.0371 0.3295 C 0 0 2 0 0 0 -0.4255 -4.7252 1.0890 H 0 0 0.2227 -3.8891 -0.8210 C 0 0 1 0 0 0 -0.2887 -3.6657 -1.7574 H 0 0 1.0899 -2.7230 -0.3998 C 0 0 0.5105 -2.0241 0.5398 C 0 0 1.1063 -0.8001 1.1864 C 0 0 2.4086 -0.5304 0.6037 O 0 0 3.0801 0.5387 1.0749 C 0 0 2.5907 1.2267 1.9487 O 0 0 4.4088 0.8737 0.5301 C 0 0 4.9762 0.0802 -0.4712 C 0 0 6.2147 0.3996 -0.9809 C 0 0 6.9054 1.5032 -0.4937 C 0 0 6.3473 2.2916 0.5061 C 0 0 5.1071 1.9823 1.0175 C 0 0 8.1281 1.8115 -0.9950 O 0 0 1.0081 -5.0759 -0.9494 O 0 0 -2.1312 -0.5931 1.0179 O 0 0 -2.9903 0.3699 0.4040 C 0 0 1 0 0 0 -3.9407 -0.0999 0.1510 H 0 0 -3.2353 1.5279 1.3749 C 0 0 1 0 0 0 -2.2817 1.9723 1.6599 H 0 0 -4.1072 2.5837 0.6883 C 0 0 2 0 0 0 -5.0800 2.1549 0.4478 H 0 0 -3.4163 3.0414 -0.5999 C 0 0 1 0 0 0 -2.4664 3.5170 -0.3558 H 0 0 -3.1643 1.8249 -1.4945 C 0 0 2 0 0 0 -4.1171 1.3743 -1.7723 H 0 0 -2.3740 0.8689 -0.7848 O 0 0 -2.4206 2.2650 -2.7571 C 0 0 -2.2872 1.1522 -3.6437 O 0 0 -4.2545 3.9734 -1.2862 O 0 0 -4.2803 3.7019 1.5611 O 0 0 -3.9038 1.0408 2.5401 O 0 0 -2.1989 -5.5363 -0.4983 H 0 0 -4.0860 -4.1665 -0.6608 H 0 0 2.0591 -2.4982 -0.8201 H 0 0 0.4501 0.0543 1.0205 H 0 0 1.2158 -0.9717 2.2572 H 0 0 4.4421 -0.7800 -0.8471 H 0 0 6.6519 -0.2105 -1.7574 H 0 0 6.8873 3.1481 0.8818 H 0 0 4.6744 2.5951 1.7945 H 0 0 8.8626 1.3916 -0.5266 H 0 0 1.6653 -5.0380 -1.6578 H 0 0 -2.9817 3.0581 -3.2514 H 0 0 -1.4315 2.6343 -2.4861 H 0 0 -1.8242 1.3587 -4.4671 H 0 0 -4.4558 4.7704 -0.7770 H 0 0 -4.7128 3.4842 2.3982 H 0 0 -3.4099 0.3640 3.0229 H 0 0 1 8 1 0 1 2 2 0 1 43 1 0 2 3 1 0 2 44 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 26 1 0 6 7 1 0 6 13 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 25 1 0 12 13 2 0 12 45 1 0 13 14 1 0 14 15 1 0 14 46 1 0 14 47 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 23 1 0 18 19 2 0 19 20 1 0 19 48 1 0 20 21 2 0 20 49 1 0 21 22 1 0 21 24 1 0 22 23 2 0 22 50 1 0 23 51 1 0 24 52 1 0 25 53 1 0 26 27 1 0 27 28 1 0 27 37 1 0 27 29 1 0 29 30 1 0 29 31 1 0 29 42 1 0 31 32 1 0 31 33 1 0 31 41 1 0 33 34 1 0 33 35 1 0 33 40 1 0 35 36 1 0 35 37 1 0 35 38 1 0 38 39 1 0 38 54 1 0 38 55 1 0 39 56 1 0 40 57 1 0 41 58 1 0 42 59 1 0 M END > Phyto_00015 > Agnuside $$$$ Phyto_00016 SciTegic07211614013D 50 54 0 0 0 0 999 V2000 -4.0762 2.0185 1.2423 C 0 0 -3.7219 1.9699 -0.2453 C 0 0 1 0 0 0 -3.8610 2.9549 -0.6907 H 0 0 -2.2716 1.5220 -0.4180 C 0 0 1 0 0 0 -2.0531 1.4053 -1.4795 H 0 0 -1.2843 2.5105 0.1963 C 0 0 0.0750 1.9961 -0.0232 N 0 0 1.0996 2.9679 0.3712 C 0 0 2.4408 2.5829 -0.2696 C 0 0 2.6735 1.1121 -0.0316 C 0 0 1.7049 0.2554 0.3688 C 0 0 0.2831 0.6924 0.6186 C 0 0 2 0 0 0 0.1158 0.7858 1.6917 H 0 0 -0.6904 -0.3418 0.0426 C 0 0 -2.1128 0.1656 0.2835 C 0 0 2 0 0 0 -2.2616 0.2985 1.3551 H 0 0 -3.1554 -0.7749 -0.2393 C 0 0 -4.2891 -0.3075 -0.7831 C 0 0 -4.5681 0.9974 -0.9230 O 0 0 -2.9444 -2.1720 -0.1532 C 0 0 -3.7333 -2.9395 -0.6718 O 0 0 -1.8685 -2.6526 0.5040 O 0 0 -1.7182 -4.0729 0.5514 C 0 0 2.2244 -1.0034 0.4974 N 0 0 3.5528 -0.9897 0.1797 C 0 0 4.5162 -1.9953 0.1530 C 0 0 5.7966 -1.6278 -0.2242 C 0 0 6.1216 -0.3248 -0.5626 C 0 0 5.1934 0.6870 -0.5447 C 0 0 3.8914 0.3446 -0.1675 C 0 0 -3.9205 1.0348 1.6853 H 0 0 -3.4399 2.7477 1.7438 H 0 0 -5.1208 2.3077 1.3577 H 0 0 -1.3914 3.4835 -0.2832 H 0 0 -1.4742 2.6037 1.2656 H 0 0 0.8072 3.9620 0.0331 H 0 0 1.2020 2.9681 1.4564 H 0 0 2.4065 2.7809 -1.3409 H 0 0 3.2451 3.1606 0.1859 H 0 0 -0.5137 -0.4587 -1.0266 H 0 0 -0.5525 -1.2984 0.5464 H 0 0 -5.0199 -1.0235 -1.1290 H 0 0 -2.5841 -4.5136 1.0455 H 0 0 -0.8153 -4.3243 1.1079 H 0 0 -1.6406 -4.4641 -0.4630 H 0 0 1.7246 -1.7878 0.7725 H 0 0 4.2754 -3.0150 0.4149 H 0 0 6.5680 -2.3830 -0.2561 H 0 0 7.1377 -0.0971 -0.8494 H 0 0 5.4569 1.7003 -0.8096 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 3 1 0 2 19 1 0 2 4 1 0 4 5 1 0 4 15 1 0 4 6 1 0 6 7 1 0 6 34 1 0 6 35 1 0 7 12 1 0 7 8 1 0 8 9 1 0 8 36 1 0 8 37 1 0 9 10 1 0 9 38 1 0 9 39 1 0 10 30 1 0 10 11 2 0 11 12 1 0 11 24 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 40 1 0 14 41 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 18 42 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 43 1 0 23 44 1 0 23 45 1 0 24 25 1 0 24 46 1 0 25 30 1 0 25 26 2 0 26 27 1 0 26 47 1 0 27 28 2 0 27 48 1 0 28 29 1 0 28 49 1 0 29 30 2 0 29 50 1 0 M END > Phyto_00016 > Ajmalicine $$$$ Phyto_00017 SciTegic07211614013D 13 12 0 0 0 0 999 V2000 -1.2685 -1.2936 -0.5404 C 0 0 -0.7113 -0.2429 0.4221 C 0 0 1 0 0 0 -0.7169 -0.6405 1.4370 H 0 0 0.7009 0.1028 0.0258 C 0 0 0.9220 1.1080 -0.6071 O 0 0 1.7133 -0.7061 0.3759 O 0 0 -1.5455 0.9650 0.3648 N 0 0 -0.6495 -2.1898 -0.4979 H 0 0 -2.2900 -1.5436 -0.2538 H 0 0 -1.2629 -0.8959 -1.5553 H 0 0 2.6016 -0.4427 0.0990 H 0 0 -1.2367 1.6500 1.0383 H 0 0 -1.5566 1.3529 -0.5665 H 0 0 1 2 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 3 1 0 2 4 1 0 2 7 1 0 4 5 2 0 4 6 1 0 6 11 1 0 7 12 1 0 7 13 1 0 M END > Phyto_00017 > L-Alanine $$$$ Phyto_00018 SciTegic07211614013D 37 39 0 0 0 0 999 V2000 -1.9865 -2.7006 0.2916 C 0 0 -2.3118 -1.2675 -0.1341 C 0 0 1 0 0 0 -2.9632 -1.2798 -1.0080 H 0 0 -2.9993 -0.5261 1.0169 C 0 0 -3.4167 0.8742 0.5870 C 0 0 -2.4642 1.4724 -0.4399 C 0 0 -1.0340 0.9723 -0.2140 C 0 0 1 0 0 0 -1.0203 -0.5249 -0.4445 C 0 0 0.0171 -1.1264 -0.9332 C 0 0 1.3325 -0.4811 -1.2259 C 0 0 1 0 0 0 1.6853 -0.7717 -2.2154 H 0 0 1.2964 1.0440 -1.0992 C 0 0 1 0 0 0 1.9514 1.4868 -1.8496 H 0 0 -0.1059 1.6075 -1.2543 C 0 0 1.8153 1.3323 0.2287 O 0 0 2.6497 0.3387 0.5944 C 0 0 3.5281 0.4398 1.4282 O 0 0 2.3427 -0.8869 -0.1612 C 0 0 2.8450 -2.1019 0.0448 C 0 0 -0.5636 1.3050 1.2034 C 0 0 -2.9082 -3.2196 0.5544 H 0 0 -1.4978 -3.2220 -0.5314 H 0 0 -1.3217 -2.6810 1.1552 H 0 0 -2.3102 -0.4524 1.8582 H 0 0 -3.8829 -1.0846 1.3260 H 0 0 -3.4414 1.5205 1.4644 H 0 0 -4.4169 0.8281 0.1562 H 0 0 -2.4816 2.5590 -0.3547 H 0 0 -2.7903 1.1861 -1.4398 H 0 0 -0.0567 -2.1914 -1.0966 H 0 0 -0.0814 2.6873 -1.1074 H 0 0 -0.4773 1.3863 -2.2549 H 0 0 2.5379 -2.9265 -0.5815 H 0 0 3.5597 -2.2635 0.8382 H 0 0 -0.3795 2.3764 1.2830 H 0 0 -1.3327 1.0143 1.9191 H 0 0 0.3564 0.7613 1.4179 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 8 1 0 2 4 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 28 1 0 6 29 1 0 7 14 1 0 7 8 1 0 7 20 1 0 8 9 2 0 9 10 1 0 9 30 1 0 10 11 1 0 10 18 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 33 1 0 19 34 1 0 20 35 1 0 20 36 1 0 20 37 1 0 M END > Phyto_00018 > Alantolactone $$$$ Phyto_00019 SciTegic07211614013D 62 66 0 0 0 0 999 V2000 2.1379 -3.8562 1.2876 C 0 0 0.8834 -3.3237 0.5921 C 0 0 2 0 0 0 0.5312 -4.1261 -0.6681 C 0 0 -0.6727 -3.4528 -1.3708 C 0 0 2 0 0 0 -0.7356 -3.7975 -2.4030 H 0 0 -0.4216 -1.9315 -1.3422 C 0 0 2 0 0 0 -1.0157 -1.3639 -2.0585 H 0 0 1.0844 -1.6141 -1.3304 C 0 0 1.0311 -1.8336 0.1860 C 0 0 1 0 0 0 -0.4645 -1.4171 0.1180 C 0 0 2 0 0 0 -1.1725 -2.4222 1.0136 C 0 0 -2.3554 -2.4285 1.2598 O 0 0 -0.2733 -3.3029 1.4883 O 0 0 -0.8299 0.0528 0.3347 C 0 0 -2.2387 0.2494 0.0431 O 0 0 -2.7243 1.4978 0.1858 C 0 0 -1.9911 2.3974 0.5441 O 0 0 -4.1487 1.7726 -0.0933 C 0 0 -4.9931 0.7419 -0.5109 C 0 0 -6.3232 1.0046 -0.7652 C 0 0 -6.8186 2.2881 -0.6180 C 0 0 -5.9864 3.3151 -0.2092 C 0 0 -4.6554 3.0654 0.0536 C 0 0 1.9086 -1.0496 0.9967 O 0 0 2.1403 0.2685 0.4958 C 0 0 1 0 0 0 1.1919 0.7168 0.1996 H 0 0 2.7898 1.1228 1.5876 C 0 0 1 0 0 0 3.7183 0.6537 1.9130 H 0 0 3.0898 2.5154 1.0246 C 0 0 2 0 0 0 2.1567 3.0044 0.7449 H 0 0 3.9840 2.3728 -0.2109 C 0 0 1 0 0 0 4.9367 1.9289 0.0782 H 0 0 3.2884 1.4703 -1.2333 C 0 0 2 0 0 0 2.3552 1.9344 -1.5523 H 0 0 3.0103 0.2022 -0.6359 O 0 0 4.2013 1.2741 -2.4453 C 0 0 3.5239 0.4907 -3.4300 O 0 0 4.2112 3.6605 -0.7872 O 0 0 3.7628 3.2963 2.0142 O 0 0 1.8973 1.2386 2.6976 O 0 0 -1.8887 -3.7560 -0.6842 O 0 0 1.9392 -4.8525 1.6825 H 0 0 2.9573 -3.9062 0.5706 H 0 0 2.4108 -3.1890 2.1053 H 0 0 1.3887 -4.1441 -1.3408 H 0 0 0.2630 -5.1450 -0.3888 H 0 0 1.6908 -2.3504 -1.8579 H 0 0 1.3177 -0.5888 -1.6176 H 0 0 -0.6315 0.3275 1.3707 H 0 0 -0.2311 0.6775 -0.3280 H 0 0 -4.6066 -0.2595 -0.6304 H 0 0 -6.9784 0.2074 -1.0840 H 0 0 -7.8598 2.4892 -0.8228 H 0 0 -6.3796 4.3146 -0.0960 H 0 0 -4.0069 3.8679 0.3726 H 0 0 4.4582 2.2456 -2.8677 H 0 0 5.1113 0.7605 -2.1354 H 0 0 4.0446 0.3262 -4.2280 H 0 0 4.6455 4.2868 -0.1920 H 0 0 3.2559 3.4214 2.8281 H 0 0 2.2449 1.7681 3.4283 H 0 0 -2.1054 -4.6982 -0.6656 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 9 1 0 2 13 1 0 2 3 1 0 3 4 1 0 3 45 1 0 3 46 1 0 4 5 1 0 4 6 1 0 4 41 1 0 6 7 1 0 6 10 1 0 6 8 1 0 8 9 1 0 8 47 1 0 8 48 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 13 1 0 14 15 1 0 14 49 1 0 14 50 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 23 1 0 18 19 2 0 19 20 1 0 19 51 1 0 20 21 2 0 20 52 1 0 21 22 1 0 21 53 1 0 22 23 2 0 22 54 1 0 23 55 1 0 24 25 1 0 25 26 1 0 25 35 1 0 25 27 1 0 27 28 1 0 27 29 1 0 27 40 1 0 29 30 1 0 29 31 1 0 29 39 1 0 31 32 1 0 31 33 1 0 31 38 1 0 33 34 1 0 33 35 1 0 33 36 1 0 36 37 1 0 36 56 1 0 36 57 1 0 37 58 1 0 38 59 1 0 39 60 1 0 40 61 1 0 41 62 1 0 M END > Phyto_00019 > Albiflorin $$$$ Phyto_00020 SciTegic07211614013D 87 91 0 0 0 0 999 V2000 -2.1515 0.5809 -3.6651 C 0 0 -2.4696 0.0872 -2.2523 C 0 0 2 0 0 0 -2.2788 -0.9841 -2.1902 H 0 0 -3.9409 0.3624 -1.9352 C 0 0 -4.2954 -0.2572 -0.5819 C 0 0 1 0 0 0 -3.6041 0.1085 0.1774 H 0 0 -5.7248 0.1336 -0.2008 C 0 0 2 0 0 0 -6.4267 0.2260 -1.0296 H 0 0 -5.9139 1.0603 1.0018 C 0 0 -6.2309 -0.3322 1.0517 O 0 0 -4.6609 1.5332 1.7415 C 0 0 -7.0758 2.0549 0.9596 C 0 0 -4.1963 -1.7031 -0.6707 O 0 0 -3.9063 -2.3646 0.4607 C 0 0 -3.8177 -1.7645 1.5056 O 0 0 -3.6912 -3.8558 0.4276 C 0 0 -1.5972 0.8117 -1.2583 C 0 0 -0.7572 0.2343 -0.4623 C 0 0 -0.4310 -1.2351 -0.3263 C 0 0 1.0913 -1.4197 -0.2963 C 0 0 1 0 0 0 1.4685 -1.4729 -1.3157 H 0 0 1.8362 -0.3511 0.4930 C 0 0 1 0 0 0 1.5631 -0.5135 1.5621 H 0 0 3.3480 -0.6122 0.4525 C 0 0 1 0 0 0 3.7282 -1.5797 -0.6672 C 0 0 5.2130 -1.9359 -0.5632 C 0 0 6.0589 -0.6940 -0.5130 C 0 0 7.1190 -0.6688 -1.1161 O 0 0 5.6353 0.5292 0.2633 C 0 0 4.1231 0.6809 0.2586 C 0 0 2 0 0 0 3.8982 1.0604 -0.7637 H 0 0 3.6354 1.7278 1.2495 C 0 0 2.2087 2.1395 0.8882 C 0 0 1.4444 1.0697 0.1239 C 0 0 2 0 0 0 -0.0570 1.2482 0.4299 C 0 0 1 0 0 0 -0.5835 2.6225 0.0255 C 0 0 -1.6092 2.3094 -1.0803 C 0 0 -0.3907 0.9710 1.8927 C 0 0 1.6008 1.2877 -1.3945 C 0 0 6.2355 1.7507 -0.4776 C 0 0 6.2379 0.5120 1.6646 C 0 0 3.7018 -1.2687 1.8014 C 0 0 1.3215 -2.6955 0.3361 O 0 0 -2.4261 1.6321 -3.7531 H 0 0 -1.0849 0.4667 -3.8583 H 0 0 -2.7168 -0.0043 -4.3904 H 0 0 -4.1093 1.4386 -1.8974 H 0 0 -4.5681 -0.0765 -2.7112 H 0 0 -4.0592 2.1534 1.0772 H 0 0 -4.9529 2.1146 2.6160 H 0 0 -4.0779 0.6684 2.0582 H 0 0 -8.0161 1.5114 0.8675 H 0 0 -7.0843 2.6428 1.8774 H 0 0 -6.9546 2.7190 0.1038 H 0 0 -3.8111 -4.2176 -0.5936 H 0 0 -2.6853 -4.0857 0.7788 H 0 0 -4.4217 -4.3427 1.0736 H 0 0 -0.8426 -1.7975 -1.1709 H 0 0 -0.8672 -1.6336 0.5953 H 0 0 3.1556 -2.5012 -0.5993 H 0 0 3.5401 -1.1114 -1.6353 H 0 0 5.3996 -2.5650 0.3059 H 0 0 5.4903 -2.5198 -1.4548 H 0 0 3.6457 1.3458 2.2686 H 0 0 4.2700 2.6173 1.2055 H 0 0 1.6904 2.4171 1.8072 H 0 0 2.2661 3.0456 0.2661 H 0 0 0.2035 3.2739 -0.3412 H 0 0 -1.0859 3.0980 0.8756 H 0 0 -1.3195 2.7984 -2.0104 H 0 0 -2.6019 2.6412 -0.7768 H 0 0 -0.0456 -0.0275 2.1612 H 0 0 0.1042 1.7086 2.5244 H 0 0 -1.4692 1.0337 2.0376 H 0 0 0.8680 0.6806 -1.9261 H 0 0 1.4397 2.3399 -1.6290 H 0 0 2.6053 0.9967 -1.7018 H 0 0 5.9454 2.6665 0.0374 H 0 0 7.3224 1.6697 -0.4905 H 0 0 5.8608 1.7750 -1.5009 H 0 0 5.8990 -0.3780 2.1949 H 0 0 7.3254 0.4999 1.5924 H 0 0 5.9197 1.4018 2.2078 H 0 0 3.5669 -0.5442 2.6045 H 0 0 3.0490 -2.1250 1.9710 H 0 0 4.7397 -1.6012 1.7825 H 0 0 0.8822 -3.4369 -0.1026 H 0 0 1 2 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 3 1 0 2 4 1 0 2 17 1 0 4 5 1 0 4 47 1 0 4 48 1 0 5 6 1 0 5 7 1 0 5 13 1 0 7 8 1 0 7 10 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 11 49 1 0 11 50 1 0 11 51 1 0 12 52 1 0 12 53 1 0 12 54 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 55 1 0 16 56 1 0 16 57 1 0 17 37 1 0 17 18 2 0 18 35 1 0 18 19 1 0 19 20 1 0 19 58 1 0 19 59 1 0 20 21 1 0 20 22 1 0 20 43 1 0 22 23 1 0 22 34 1 0 22 24 1 0 24 30 1 0 24 25 1 0 24 42 1 0 25 26 1 0 25 60 1 0 25 61 1 0 26 27 1 0 26 62 1 0 26 63 1 0 27 28 2 0 27 29 1 0 29 30 1 0 29 40 1 0 29 41 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 64 1 0 32 65 1 0 33 34 1 0 33 66 1 0 33 67 1 0 34 35 1 0 34 39 1 0 35 36 1 0 35 38 1 0 36 37 1 0 36 68 1 0 36 69 1 0 37 70 1 0 37 71 1 0 38 72 1 0 38 73 1 0 38 74 1 0 39 75 1 0 39 76 1 0 39 77 1 0 40 78 1 0 40 79 1 0 40 80 1 0 41 81 1 0 41 82 1 0 41 83 1 0 42 84 1 0 42 85 1 0 42 86 1 0 43 87 1 0 M END > Phyto_00020 > Alisol B 23-acetate $$$$ Phyto_00021 SciTegic07211614013D 26 28 0 0 0 0 999 V2000 -4.2533 -0.1982 0.3014 C 0 0 -4.0029 1.1616 0.2892 C 0 0 -2.7133 1.6363 0.1210 C 0 0 -1.6619 0.7401 -0.0359 C 0 0 -1.9165 -0.6440 -0.0224 C 0 0 -3.2178 -1.1040 0.1473 C 0 0 -0.7968 -1.5964 -0.1884 C 0 0 -1.0162 -2.7679 -0.4271 O 0 0 0.5901 -1.1075 -0.0602 C 0 0 0.8443 0.2802 -0.0693 C 0 0 -0.2780 1.2283 -0.2044 C 0 0 -0.0680 2.3965 -0.4669 O 0 0 2.1543 0.7434 0.0449 C 0 0 3.2034 -0.1749 0.1746 C 0 0 2.9427 -1.5350 0.1892 C 0 0 1.6457 -2.0038 0.0752 C 0 0 4.4810 0.2699 0.2870 O 0 0 2.4110 2.0750 0.0300 O 0 0 -5.2638 -0.5561 0.4327 H 0 0 -4.8191 1.8582 0.4112 H 0 0 -2.5245 2.6997 0.1115 H 0 0 -3.4201 -2.1649 0.1580 H 0 0 3.7585 -2.2356 0.2900 H 0 0 1.4531 -3.0664 0.0870 H 0 0 4.9375 0.3728 -0.5593 H 0 0 2.5711 2.4348 -0.8532 H 0 0 1 6 1 0 1 2 2 0 1 19 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 21 1 0 4 11 1 0 4 5 1 0 5 6 2 0 5 7 1 0 6 22 1 0 7 8 2 0 7 9 1 0 9 16 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 14 17 1 0 15 16 2 0 15 23 1 0 16 24 1 0 17 25 1 0 18 26 1 0 M END > Phyto_00021 > Alizarin $$$$ Phyto_00022 SciTegic07211614013D 17 17 0 0 0 0 999 V2000 -0.0110 -0.0497 0.4414 C 0 0 -0.9327 -1.2012 0.0922 C 0 0 -0.6538 -2.3808 0.0673 O 0 0 -2.1269 -0.6411 -0.1842 N 0 0 -2.0882 0.6904 -0.0593 C 0 0 -3.0434 1.4155 -0.2567 O 0 0 -0.8706 1.1391 0.3080 N 0 0 1.1102 0.0167 -0.4992 N 0 0 2.3582 0.2461 -0.0451 C 0 0 2.5536 0.3980 1.1453 O 0 0 3.3896 0.3072 -0.9105 N 0 0 0.3533 -0.1467 1.4642 H 0 0 -2.9168 -1.1415 -0.4422 H 0 0 -0.6109 2.0618 0.4566 H 0 0 0.9542 -0.1044 -1.4489 H 0 0 3.2337 0.1861 -1.8602 H 0 0 4.2878 0.4723 -0.5837 H 0 0 1 7 1 0 1 2 1 0 1 8 1 0 1 12 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 13 1 0 5 6 2 0 5 7 1 0 7 14 1 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 17 1 0 M END > Phyto_00022 > Allantoin $$$$ Phyto_00023 SciTegic07211614013D 22 21 0 0 0 0 999 V2000 -4.5671 0.0820 0.6952 C 0 0 -3.7121 0.6056 -0.1480 C 0 0 -2.3319 0.9897 0.3194 C 0 0 -1.1001 -0.0463 -0.5171 S 0 0 -1.2897 -1.4038 -0.1422 O 0 0 0.4697 0.5554 0.1643 C 0 0 1.6282 -0.2314 -0.4519 C 0 0 1 0 0 0 1.6255 -0.0950 -1.5333 H 0 0 2.9323 0.2685 0.1142 C 0 0 3.4803 -0.3434 1.0004 O 0 0 3.4878 1.3904 -0.3698 O 0 0 1.4729 -1.6581 -0.1379 N 0 0 -5.5562 -0.1933 0.3603 H 0 0 -4.2828 -0.0744 1.7253 H 0 0 -3.9964 0.7619 -1.1781 H 0 0 -2.2591 0.8424 1.3969 H 0 0 -2.1466 2.0374 0.0826 H 0 0 0.4724 0.4190 1.2458 H 0 0 0.5849 1.6140 -0.0686 H 0 0 4.3267 1.6694 0.0222 H 0 0 1.4724 -1.8108 0.8595 H 0 0 0.6373 -2.0327 -0.5615 H 0 0 1 2 2 0 1 13 1 0 1 14 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 18 1 0 6 19 1 0 7 8 1 0 7 9 1 0 7 12 1 0 9 10 2 0 9 11 1 0 11 20 1 0 12 21 1 0 12 22 1 0 M END > Phyto_00023 > L-(+/-)-Alliin $$$$ Phyto_00024 SciTegic07211614013D 21 21 0 0 0 0 999 V2000 4.1073 -0.2704 0.6768 C 0 0 3.0358 0.4609 0.4943 C 0 0 2.2511 0.3413 -0.7867 C 0 0 0.8137 0.0204 -0.4672 C 0 0 -0.0954 1.0442 -0.2763 C 0 0 -1.4174 0.7508 0.0175 C 0 0 -2.3130 1.7568 0.2060 O 0 0 -1.8265 -0.5753 0.1196 C 0 0 -3.1228 -0.8682 0.4082 O 0 0 -0.9101 -1.5966 -0.0729 C 0 0 0.4061 -1.2971 -0.3713 C 0 0 4.4308 -0.9557 -0.0927 H 0 0 4.6671 -0.1879 1.5967 H 0 0 2.7123 1.1462 1.2638 H 0 0 2.3004 1.2836 -1.3323 H 0 0 2.6739 -0.4555 -1.3987 H 0 0 0.2246 2.0725 -0.3565 H 0 0 -2.7621 2.0402 -0.6022 H 0 0 -3.6880 -0.9607 -0.3709 H 0 0 -1.2251 -2.6267 0.0059 H 0 0 1.1184 -2.0941 -0.5254 H 0 0 1 2 2 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 11 1 0 4 5 2 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 2 0 7 18 1 0 8 9 1 0 8 10 1 0 9 19 1 0 10 11 2 0 10 20 1 0 11 21 1 0 M END > Phyto_00024 > 4-Allylpyrocatechol $$$$ Phyto_00025 SciTegic07211614013D 31 31 0 0 0 0 999 V2000 5.3952 -0.0161 -0.6583 C 0 0 4.3037 -0.4982 -0.1174 C 0 0 3.5396 0.3180 0.8930 C 0 0 2.1090 0.4641 0.4422 C 0 0 1.1662 -0.4704 0.8268 C 0 0 -0.1500 -0.3376 0.4131 C 0 0 -1.0788 -1.2563 0.7902 O 0 0 -1.3919 -2.2084 -0.1029 C 0 0 -2.3276 -3.3250 0.2827 C 0 0 -0.9233 -2.1702 -1.2160 O 0 0 -0.5187 0.7380 -0.3894 C 0 0 -1.8085 0.8726 -0.7983 O 0 0 -2.6509 1.4989 0.0386 C 0 0 -4.1184 1.5840 -0.2937 C 0 0 -2.2326 1.9943 1.0581 O 0 0 0.4321 1.6715 -0.7713 C 0 0 1.7415 1.5359 -0.3505 C 0 0 5.9404 -0.5992 -1.3857 H 0 0 5.7498 0.9644 -0.3767 H 0 0 3.9491 -1.4787 -0.3990 H 0 0 3.5663 -0.1836 1.8603 H 0 0 3.9948 1.3043 0.9824 H 0 0 1.4549 -1.3039 1.4499 H 0 0 -3.2922 -2.9073 0.5713 H 0 0 -2.4615 -3.9962 -0.5656 H 0 0 -1.9061 -3.8790 1.1214 H 0 0 -4.3053 1.0845 -1.2443 H 0 0 -4.6975 1.0986 0.4919 H 0 0 -4.4137 2.6305 -0.3689 H 0 0 0.1488 2.5072 -1.3940 H 0 0 2.4804 2.2665 -0.6449 H 0 0 1 2 2 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 21 1 0 3 22 1 0 4 17 1 0 4 5 2 0 5 6 1 0 5 23 1 0 6 7 1 0 6 11 2 0 7 8 1 0 8 9 1 0 8 10 2 0 9 24 1 0 9 25 1 0 9 26 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 13 15 2 0 14 27 1 0 14 28 1 0 14 29 1 0 16 17 2 0 16 30 1 0 17 31 1 0 M END > Phyto_00025 > 4-Allylpyrocatechol diacetate $$$$ Phyto_00026 SciTegic07211614013D 30 32 0 0 0 0 999 V2000 -3.9498 1.6995 0.4009 C 0 0 -2.6621 2.1358 0.1317 C 0 0 -1.6447 1.2114 -0.0735 C 0 0 -1.9279 -0.1666 -0.0072 C 0 0 -3.2303 -0.5920 0.2645 C 0 0 -4.2345 0.3510 0.4673 C 0 0 -3.5152 -1.9161 0.3298 O 0 0 -0.8468 -1.1472 -0.2247 C 0 0 -1.1092 -2.3187 -0.4182 O 0 0 0.5565 -0.6905 -0.2032 C 0 0 1.6031 -1.6111 -0.1188 C 0 0 2.9198 -1.1572 -0.0990 C 0 0 3.1936 0.1933 -0.1633 C 0 0 2.1643 1.1183 -0.2488 C 0 0 0.8436 0.6870 -0.2695 C 0 0 -0.2653 1.6615 -0.3600 C 0 0 -0.0458 2.8170 -0.6654 O 0 0 4.6239 0.6673 -0.1411 C 0 0 5.0306 0.8909 1.2105 O 0 0 1.3390 -2.9396 -0.0556 O 0 0 -4.7381 2.4213 0.5557 H 0 0 -2.4494 3.1934 0.0810 H 0 0 -5.2423 0.0250 0.6783 H 0 0 -3.7766 -2.3044 -0.5163 H 0 0 3.7313 -1.8668 -0.0331 H 0 0 2.3889 2.1735 -0.2989 H 0 0 5.2647 -0.0899 -0.5928 H 0 0 4.7074 1.5969 -0.7041 H 0 0 5.9430 1.1983 1.3009 H 0 0 1.2327 -3.2771 0.8443 H 0 0 1 6 1 0 1 2 2 0 1 21 1 0 2 3 1 0 2 22 1 0 3 16 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 6 23 1 0 7 24 1 0 8 9 2 0 8 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 20 1 0 12 13 2 0 12 25 1 0 13 14 1 0 13 18 1 0 14 15 2 0 14 26 1 0 15 16 1 0 16 17 2 0 18 19 1 0 18 27 1 0 18 28 1 0 19 29 1 0 20 30 1 0 M END > Phyto_00026 > Aloe emodin $$$$ Phyto_00027 SciTegic07211614013D 51 53 0 0 0 0 999 V2000 3.4384 -3.0814 -0.1494 C 0 0 1.9770 -2.7770 0.0578 C 0 0 1.0668 -3.8048 0.1569 C 0 0 -0.2839 -3.5287 0.3420 C 0 0 -0.7231 -2.2162 0.4343 C 0 0 0.1831 -1.1742 0.3415 C 0 0 1.5456 -1.4507 0.1544 C 0 0 2.5172 -0.3477 0.0540 C 0 0 2.5144 0.4526 -1.0499 C 0 0 3.4443 1.5020 -1.1505 C 0 0 4.3394 1.7037 -0.1105 C 0 0 4.2973 0.8524 0.9971 C 0 0 5.0817 1.0141 1.9178 O 0 0 3.3956 -0.1440 1.0529 O 0 0 3.4622 2.3051 -2.2410 O 0 0 4.4394 3.3475 -2.2631 C 0 0 -0.2450 0.1107 0.4307 O 0 0 -1.6464 0.3159 0.6211 C 0 0 1 0 0 0 -1.9784 -0.2363 1.5003 H 0 0 -1.9213 1.8085 0.8217 C 0 0 1 0 0 0 -1.5526 2.3657 -0.0395 H 0 0 -3.4306 2.0270 0.9649 C 0 0 2 0 0 0 -3.7911 1.5103 1.8544 H 0 0 -4.1362 1.4673 -0.2741 C 0 0 1 0 0 0 -3.8131 2.0184 -1.1573 H 0 0 -3.7758 -0.0121 -0.4324 C 0 0 2 0 0 0 -4.1359 -0.5686 0.4329 H 0 0 -2.3565 -0.1478 -0.5290 O 0 0 -4.4289 -0.5634 -1.7014 C 0 0 -4.1895 -1.9696 -1.7880 O 0 0 -5.5505 1.6004 -0.1191 O 0 0 -3.7023 3.4251 1.0812 O 0 0 -1.2589 2.2613 2.0042 O 0 0 -1.1761 -4.5482 0.4330 O 0 0 3.9289 -3.1839 0.8185 H 0 0 3.5400 -4.0114 -0.7086 H 0 0 3.9031 -2.2689 -0.7080 H 0 0 1.4018 -4.8291 0.0862 H 0 0 -1.7729 -2.0072 0.5783 H 0 0 1.8044 0.2785 -1.8449 H 0 0 5.0623 2.5047 -0.1581 H 0 0 4.2817 4.0114 -1.4130 H 0 0 5.4368 2.9119 -2.2037 H 0 0 4.3450 3.9145 -3.1892 H 0 0 -5.5026 -0.3790 -1.6670 H 0 0 -4.0029 -0.0680 -2.5739 H 0 0 -4.5759 -2.3869 -2.5700 H 0 0 -5.8500 2.5132 -0.0087 H 0 0 -3.2802 3.8458 1.8428 H 0 0 -0.2987 2.1486 1.9848 H 0 0 -1.5501 -4.8206 -0.4161 H 0 0 1 2 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 38 1 0 4 5 2 0 4 34 1 0 5 6 1 0 5 39 1 0 6 7 2 0 6 17 1 0 7 8 1 0 8 14 1 0 8 9 2 0 9 10 1 0 9 40 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 41 1 0 12 13 2 0 12 14 1 0 15 16 1 0 16 42 1 0 16 43 1 0 16 44 1 0 17 18 1 0 18 19 1 0 18 28 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 33 1 0 22 23 1 0 22 24 1 0 22 32 1 0 24 25 1 0 24 26 1 0 24 31 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 29 45 1 0 29 46 1 0 30 47 1 0 31 48 1 0 32 49 1 0 33 50 1 0 34 51 1 0 M END > Phyto_00027 > Aloenin A $$$$ Phyto_00028 SciTegic07211614013D 52 55 0 0 0 0 999 V2000 3.5925 1.7690 -2.2693 C 0 0 2.2769 1.3448 -2.3206 C 0 0 1.7850 0.4564 -1.3801 C 0 0 2.6363 -0.0039 -0.3757 C 0 0 3.9662 0.4326 -0.3183 C 0 0 4.4377 1.3219 -1.2727 C 0 0 4.7880 -0.0115 0.6653 O 0 0 2.1296 -0.9623 0.6279 C 0 0 2.7151 -1.1414 1.6788 O 0 0 0.8870 -1.6954 0.3105 C 0 0 0.5605 -2.8592 1.0178 C 0 0 -0.6016 -3.5492 0.7039 C 0 0 -1.4246 -3.0826 -0.3018 C 0 0 -1.1042 -1.9303 -0.9974 C 0 0 0.0475 -1.2237 -0.6991 C 0 0 0.3527 0.0245 -1.4701 C 0 0 1 0 0 0 0.1063 -0.1471 -2.5180 H 0 0 -0.5323 1.1545 -0.9404 C 0 0 1 0 0 0 -0.2994 2.0778 -1.4709 H 0 0 -2.0043 0.7962 -1.1609 C 0 0 1 0 0 0 -2.2277 -0.1480 -0.6643 H 0 0 -2.8848 1.9039 -0.5742 C 0 0 2 0 0 0 -2.6973 2.8378 -1.1041 H 0 0 -2.5450 2.0793 0.9091 C 0 0 1 0 0 0 -2.7793 1.1609 1.4475 H 0 0 -1.0521 2.3880 1.0496 C 0 0 2 0 0 0 -0.8262 3.3275 0.5452 H 0 0 -0.2912 1.3338 0.4567 O 0 0 -0.6925 2.5055 2.5321 C 0 0 0.6730 2.9066 2.6606 O 0 0 -3.3089 3.1593 1.4495 O 0 0 -4.2613 1.5452 -0.7101 O 0 0 -2.2613 0.6732 -2.5612 O 0 0 -2.6837 -3.8360 -0.6454 C 0 0 -3.7659 -3.3411 0.1459 O 0 0 1.3755 -3.3091 2.0043 O 0 0 3.9612 2.4594 -3.0135 H 0 0 1.6283 1.7074 -3.1043 H 0 0 5.4616 1.6635 -1.2364 H 0 0 5.2709 -0.8184 0.4399 H 0 0 -0.8613 -4.4478 1.2438 H 0 0 -1.7593 -1.5789 -1.7808 H 0 0 -1.3353 3.2484 3.0041 H 0 0 -0.8350 1.5403 3.0181 H 0 0 0.9707 3.0012 3.5758 H 0 0 -3.1403 3.3302 2.3863 H 0 0 -4.8758 2.2009 -0.3529 H 0 0 -3.1769 0.4470 -2.7747 H 0 0 -2.9131 -3.6974 -1.7020 H 0 0 -2.5396 -4.8969 -0.4410 H 0 0 -4.6101 -3.7815 -0.0230 H 0 0 1.1653 -2.9562 2.8798 H 0 0 1 6 1 0 1 2 2 0 1 37 1 0 2 3 1 0 2 38 1 0 3 16 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 6 39 1 0 7 40 1 0 8 9 2 0 8 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 36 1 0 12 13 2 0 12 41 1 0 13 14 1 0 13 34 1 0 14 15 2 0 14 42 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 28 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 33 1 0 22 23 1 0 22 24 1 0 22 32 1 0 24 25 1 0 24 26 1 0 24 31 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 29 43 1 0 29 44 1 0 30 45 1 0 31 46 1 0 32 47 1 0 33 48 1 0 34 35 1 0 34 49 1 0 34 50 1 0 35 51 1 0 36 52 1 0 M END > Phyto_00028 > Aloin A $$$$ Phyto_00029 SciTegic07211614013D 52 55 0 0 0 0 999 V2000 2.0971 -3.2069 1.4915 C 0 0 1.5755 -1.9546 1.7615 C 0 0 0.4743 -1.4841 1.0671 C 0 0 -0.1071 -2.2960 0.0933 C 0 0 0.4235 -3.5628 -0.1830 C 0 0 1.5298 -4.0117 0.5230 C 0 0 -0.1415 -4.3458 -1.1357 O 0 0 -1.2904 -1.8138 -0.6479 C 0 0 -1.6349 -2.3359 -1.6910 O 0 0 -2.0447 -0.6799 -0.0757 C 0 0 -3.3483 -0.4144 -0.5136 C 0 0 -4.0527 0.6480 0.0342 C 0 0 -3.4631 1.4325 1.0054 C 0 0 -2.1740 1.1721 1.4354 C 0 0 -1.4508 0.1206 0.9005 C 0 0 -0.0525 -0.1175 1.3838 C 0 0 2 0 0 0 -0.0297 0.0220 2.4646 H 0 0 0.8698 0.9194 0.7396 C 0 0 1 0 0 0 0.5446 1.9207 1.0223 H 0 0 2.3057 0.6943 1.2204 C 0 0 1 0 0 0 2.6174 -0.3207 0.9740 H 0 0 3.2317 1.6971 0.5253 C 0 0 2 0 0 0 2.9523 2.7109 0.8121 H 0 0 3.0945 1.5355 -0.9917 C 0 0 1 0 0 0 3.4232 0.5379 -1.2830 H 0 0 1.6281 1.7282 -1.3871 C 0 0 2 0 0 0 1.3129 2.7400 -1.1324 H 0 0 0.8183 0.7851 -0.6822 O 0 0 1.4727 1.5093 -2.8933 C 0 0 0.1290 1.8024 -3.2811 O 0 0 3.8995 2.5150 -1.6511 O 0 0 4.5843 1.4466 0.9123 O 0 0 2.3711 0.8851 2.6351 O 0 0 -4.2307 2.5837 1.6025 C 0 0 -3.9895 3.7655 0.8362 O 0 0 -3.9190 -1.1918 -1.4675 O 0 0 2.9564 -3.5585 2.0430 H 0 0 2.0316 -1.3380 2.5219 H 0 0 1.9461 -4.9865 0.3160 H 0 0 -0.8379 -4.9287 -0.8036 H 0 0 -5.0581 0.8608 -0.2981 H 0 0 -1.7280 1.7955 2.1962 H 0 0 2.1572 2.1674 -3.4286 H 0 0 1.7026 0.4716 -3.1353 H 0 0 -0.0424 1.6849 -4.2256 H 0 0 3.8606 2.4710 -2.6163 H 0 0 5.2265 2.0463 0.5086 H 0 0 3.2539 0.7579 3.0087 H 0 0 -5.2963 2.3545 1.5913 H 0 0 -3.9043 2.7440 2.6300 H 0 0 -4.4532 4.5482 1.1640 H 0 0 -4.4038 -1.9517 -1.1175 H 0 0 1 6 1 0 1 2 2 0 1 37 1 0 2 3 1 0 2 38 1 0 3 16 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 6 39 1 0 7 40 1 0 8 9 2 0 8 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 36 1 0 12 13 2 0 12 41 1 0 13 14 1 0 13 34 1 0 14 15 2 0 14 42 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 28 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 33 1 0 22 23 1 0 22 24 1 0 22 32 1 0 24 25 1 0 24 26 1 0 24 31 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 29 43 1 0 29 44 1 0 30 45 1 0 31 46 1 0 32 47 1 0 33 48 1 0 34 35 1 0 34 49 1 0 34 50 1 0 35 51 1 0 36 52 1 0 M END > Phyto_00029 > Aloin B $$$$ Phyto_00030 SciTegic07211614013D 34 36 0 0 0 0 999 V2000 4.8324 1.6163 -0.1797 C 0 0 3.4038 1.6473 -0.1726 O 0 0 2.7627 0.4577 -0.0587 C 0 0 1.3602 0.4090 -0.0445 C 0 0 0.5672 1.6419 -0.1365 C 0 0 1.0724 2.7386 -0.0127 O 0 0 -0.9194 1.4727 -0.3943 C 0 0 -1.3942 0.2769 0.4442 C 0 0 2 0 0 0 -1.2290 0.4853 1.5012 H 0 0 -0.6579 -0.8864 0.0671 O 0 0 0.6946 -0.8264 0.0644 C 0 0 1.4378 -1.9885 0.1686 C 0 0 2.8260 -1.9337 0.1588 C 0 0 3.4866 -0.7171 0.0444 C 0 0 3.5438 -3.0803 0.2626 O 0 0 -2.8630 0.0434 0.2005 C 0 0 -3.2723 -0.7150 -0.8803 C 0 0 -4.6193 -0.9332 -1.1010 C 0 0 -5.5575 -0.3847 -0.2466 C 0 0 -5.1483 0.3784 0.8310 C 0 0 -3.8011 0.5923 1.0547 C 0 0 5.1910 1.1785 0.7519 H 0 0 5.1787 1.0153 -1.0205 H 0 0 5.2174 2.6315 -0.2758 H 0 0 -1.0926 1.2763 -1.4523 H 0 0 -1.4535 2.3735 -0.0919 H 0 0 0.9373 -2.9414 0.2574 H 0 0 4.5662 -0.6880 0.0364 H 0 0 3.7490 -3.4941 -0.5870 H 0 0 -2.5395 -1.1401 -1.5501 H 0 0 -4.9390 -1.5291 -1.9431 H 0 0 -6.6100 -0.5521 -0.4212 H 0 0 -5.8813 0.8072 1.4983 H 0 0 -3.4815 1.1885 1.8966 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 14 1 0 3 4 2 0 4 11 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 25 1 0 7 26 1 0 8 9 1 0 8 10 1 0 8 16 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 27 1 0 13 14 2 0 13 15 1 0 14 28 1 0 15 29 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 30 1 0 18 19 2 0 18 31 1 0 19 20 1 0 19 32 1 0 20 21 2 0 20 33 1 0 21 34 1 0 M END > Phyto_00030 > Alpinetin $$$$ Phyto_00031 SciTegic07211614013D 72 76 0 0 0 0 999 V2000 4.0627 0.3479 3.4072 C 0 0 4.2254 0.3253 2.1076 C 0 0 3.1991 -0.3452 1.2312 C 0 0 2 0 0 0 2.3942 -0.7292 1.8581 H 0 0 3.8572 -1.5133 0.4993 C 0 0 1 0 0 0 4.7044 -0.9803 -0.6308 C 0 0 4.1546 -0.0322 -1.4249 C 0 0 2.8865 0.3352 -1.1163 O 0 0 2.6270 0.6812 0.2641 C 0 0 1 0 0 0 3.0742 1.6528 0.4740 H 0 0 1.2145 0.7687 0.4626 O 0 0 0.5802 1.7861 -0.3149 C 0 0 1 0 0 0 0.8185 1.6403 -1.3685 H 0 0 -0.9361 1.7076 -0.1189 C 0 0 2 0 0 0 -1.4220 0.4270 -0.6007 O 0 0 -1.4612 -0.5864 0.2876 C 0 0 -1.9417 -1.9108 -0.1294 C 0 0 -3.3089 -2.2353 -0.0219 C 0 0 -4.2700 -1.2414 0.5118 C 0 0 -5.4409 -0.9561 -0.1875 C 0 0 -6.3376 -0.0300 0.3196 C 0 0 -7.4834 0.2469 -0.3567 O 0 0 -6.0638 0.6187 1.5157 C 0 0 -4.8994 0.3403 2.2074 C 0 0 -4.0026 -0.5846 1.7128 C 0 0 -3.7513 -3.4897 -0.4185 C 0 0 -2.8502 -4.4203 -0.9190 C 0 0 -3.2900 -5.6451 -1.3044 O 0 0 -1.5021 -4.1060 -1.0271 C 0 0 -1.0421 -2.8605 -0.6367 C 0 0 0.2760 -2.5586 -0.7440 O 0 0 -1.0991 -0.4043 1.4337 O 0 0 -1.1723 1.8118 0.9401 H 0 0 -1.6042 2.8382 -0.9074 C 0 0 1 0 0 0 -3.0135 2.8175 -0.6716 O 0 0 -1.4093 2.7052 -1.9715 H 0 0 -1.0268 4.1793 -0.4443 C 0 0 2 0 0 0 -1.5901 5.2363 -1.2237 O 0 0 -1.2650 4.3345 0.6080 H 0 0 0.4930 4.1623 -0.6278 C 0 0 2 0 0 0 1.0479 3.0690 0.1064 O 0 0 0.7302 4.0476 -1.6854 H 0 0 1.0842 5.4757 -0.1118 C 0 0 2.4859 5.5080 -0.3876 O 0 0 3.0885 -2.1749 0.1000 H 0 0 4.7542 -2.2795 1.4783 C 0 0 5.6687 -3.2148 0.6794 C 0 0 6.5590 -2.4208 -0.1097 O 0 0 6.0085 -1.4511 -0.8662 C 0 0 6.6567 -0.9700 -1.7765 O 0 0 3.1931 -0.1141 3.8507 H 0 0 4.7983 0.8285 4.0353 H 0 0 5.0951 0.7873 1.6641 H 0 0 4.6925 0.4045 -2.2533 H 0 0 -5.6507 -1.4586 -1.1202 H 0 0 -7.3987 0.9681 -0.9954 H 0 0 -6.7623 1.3434 1.9072 H 0 0 -4.6910 0.8485 3.1373 H 0 0 -3.0938 -0.7995 2.2553 H 0 0 -4.7981 -3.7426 -0.3375 H 0 0 -3.2805 -6.3063 -0.5989 H 0 0 -0.8086 -4.8383 -1.4134 H 0 0 0.5215 -2.1645 -1.5922 H 0 0 -3.5010 3.5082 -1.1410 H 0 0 -1.2648 6.1157 -0.9872 H 0 0 0.5966 6.3140 -0.6095 H 0 0 0.9237 5.5486 0.9638 H 0 0 2.9274 6.3142 -0.0873 H 0 0 5.3602 -1.5744 2.0473 H 0 0 4.1361 -2.8656 2.1584 H 0 0 5.0658 -3.8462 0.0266 H 0 0 6.2438 -3.8372 1.3649 H 0 0 1 2 2 0 1 51 1 0 1 52 1 0 2 3 1 0 2 53 1 0 3 9 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 45 1 0 5 46 1 0 6 49 1 0 6 7 2 0 7 8 1 0 7 54 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 41 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 33 1 0 14 34 1 0 15 16 1 0 16 17 1 0 16 32 2 0 17 30 1 0 17 18 2 0 18 19 1 0 18 26 1 0 19 25 1 0 19 20 2 0 20 21 1 0 20 55 1 0 21 22 1 0 21 23 2 0 22 56 1 0 23 24 1 0 23 57 1 0 24 25 2 0 24 58 1 0 25 59 1 0 26 27 2 0 26 60 1 0 27 28 1 0 27 29 1 0 28 61 1 0 29 30 2 0 29 62 1 0 30 31 1 0 31 63 1 0 34 35 1 0 34 36 1 0 34 37 1 0 35 64 1 0 37 38 1 0 37 39 1 0 37 40 1 0 38 65 1 0 40 41 1 0 40 42 1 0 40 43 1 0 43 44 1 0 43 66 1 0 43 67 1 0 44 68 1 0 46 47 1 0 46 69 1 0 46 70 1 0 47 48 1 0 47 71 1 0 47 72 1 0 48 49 1 0 49 50 2 0 M END > Phyto_00031 > Amarogentin $$$$ Phyto_00032 SciTegic07211614013D 58 63 0 0 0 0 999 V2000 -4.1515 3.4260 -0.9188 C 0 0 -3.9718 4.7722 -0.6898 C 0 0 -2.9380 5.2076 0.1305 C 0 0 -2.0842 4.2875 0.7270 C 0 0 -2.2597 2.9392 0.5073 C 0 0 -3.2984 2.4968 -0.3167 C 0 0 -3.4902 1.0538 -0.5549 C 0 0 -4.5098 0.6532 -1.3615 C 0 0 -4.7083 -0.7271 -1.6009 C 0 0 -5.6123 -1.1224 -2.3191 O 0 0 -3.7808 -1.6683 -0.9498 C 0 0 -2.7655 -1.1491 -0.1316 C 0 0 -2.6522 0.1851 0.0328 O 0 0 -1.8724 -2.0253 0.4911 C 0 0 -2.0060 -3.4033 0.3016 C 0 0 -3.0167 -3.9089 -0.5049 C 0 0 -3.9041 -3.0525 -1.1313 C 0 0 -4.8903 -3.5507 -1.9191 O 0 0 -1.1414 -4.2538 0.9108 O 0 0 -0.7906 -1.4948 1.3549 C 0 0 -1.0154 -1.3043 2.7241 C 0 0 -0.0028 -0.8077 3.5323 C 0 0 1.2275 -0.4998 2.9931 C 0 0 1.4625 -0.6862 1.6273 C 0 0 0.4468 -1.1799 0.8070 C 0 0 2.7805 -0.3558 1.0528 C 0 0 3.7494 0.1288 1.8752 C 0 0 5.0220 0.4454 1.3433 C 0 0 5.9160 0.8778 2.0527 O 0 0 5.2252 0.2331 -0.0998 C 0 0 6.4522 0.5187 -0.7111 C 0 0 6.6026 0.3050 -2.0691 C 0 0 5.5421 -0.1897 -2.8199 C 0 0 4.3243 -0.4743 -2.2211 C 0 0 4.1547 -0.2671 -0.8613 C 0 0 2.9760 -0.5397 -0.2626 O 0 0 5.7004 -0.3959 -4.1523 O 0 0 7.4862 1.0012 0.0237 O 0 0 -2.2253 -1.6054 3.2609 O 0 0 -2.7613 6.5358 0.3494 O 0 0 -4.9526 3.0887 -1.5597 H 0 0 -4.6328 5.4906 -1.1517 H 0 0 -1.2819 4.6302 1.3635 H 0 0 -1.5953 2.2249 0.9707 H 0 0 -5.1628 1.3835 -1.8161 H 0 0 -3.1102 -4.9758 -0.6441 H 0 0 -5.7131 -3.7394 -1.4473 H 0 0 -1.4278 -4.5445 1.7875 H 0 0 -0.1796 -0.6617 4.5877 H 0 0 2.0120 -0.1133 3.6268 H 0 0 0.6235 -1.3209 -0.2491 H 0 0 3.5504 0.2669 2.9277 H 0 0 7.5461 0.5226 -2.5474 H 0 0 3.5075 -0.8575 -2.8147 H 0 0 6.0181 -1.2808 -4.3784 H 0 0 8.0575 0.3157 0.3963 H 0 0 -2.8520 -0.8689 3.2562 H 0 0 -2.1733 6.9645 -0.2875 H 0 0 1 6 1 0 1 2 2 0 1 41 1 0 2 3 1 0 2 42 1 0 3 4 2 0 3 40 1 0 4 5 1 0 4 43 1 0 5 6 2 0 5 44 1 0 6 7 1 0 7 13 1 0 7 8 2 0 8 9 1 0 8 45 1 0 9 10 2 0 9 11 1 0 11 17 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 2 0 16 46 1 0 17 18 1 0 18 47 1 0 19 48 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 39 1 0 22 23 2 0 22 49 1 0 23 24 1 0 23 50 1 0 24 25 2 0 24 26 1 0 25 51 1 0 26 36 1 0 26 27 2 0 27 28 1 0 27 52 1 0 28 29 2 0 28 30 1 0 30 35 1 0 30 31 2 0 31 32 1 0 31 38 1 0 32 33 2 0 32 53 1 0 33 34 1 0 33 37 1 0 34 35 2 0 34 54 1 0 35 36 1 0 37 55 1 0 38 56 1 0 39 57 1 0 40 58 1 0 M END > Phyto_00032 > Amentoflavone $$$$ Phyto_00033 SciTegic07211614013D 59 61 0 0 0 0 999 V2000 -6.9375 3.0002 0.2556 C 0 0 -6.6824 2.0600 -0.7252 C 0 0 -5.4622 1.4115 -0.7603 C 0 0 -4.5005 1.6960 0.1911 C 0 0 -4.7574 2.6326 1.1748 C 0 0 -5.9760 3.2844 1.2073 C 0 0 -3.1720 0.9855 0.1556 C 0 0 2 0 0 0 -2.7378 0.9769 1.1553 H 0 0 -2.2649 1.6869 -0.7674 C 0 0 -1.5649 2.2283 -1.4797 N 0 0 -3.3622 -0.3580 -0.2926 O 0 0 -2.4163 -1.2876 0.2394 C 0 0 1 0 0 0 -2.4270 -1.2342 1.3281 H 0 0 -2.7870 -2.7046 -0.2061 C 0 0 1 0 0 0 -2.8161 -2.7482 -1.2948 H 0 0 -1.7355 -3.6876 0.3177 C 0 0 2 0 0 0 -1.7401 -3.6821 1.4077 H 0 0 -0.3552 -3.2607 -0.1911 C 0 0 1 0 0 0 -0.3352 -3.3156 -1.2795 H 0 0 -0.0784 -1.8223 0.2539 C 0 0 2 0 0 0 -0.0585 -1.7760 1.3427 H 0 0 -1.1095 -0.9653 -0.2407 O 0 0 1.2729 -1.3674 -0.3010 C 0 0 1.5842 -0.0689 0.2080 O 0 0 2.8332 0.4515 -0.2515 C 0 0 1 0 0 0 2.8510 0.4446 -1.3413 H 0 0 3.0048 1.8868 0.2528 C 0 0 1 0 0 0 2.9464 1.8998 1.3412 H 0 0 4.3714 2.4162 -0.1926 C 0 0 2 0 0 0 4.4120 2.4501 -1.2814 H 0 0 5.4651 1.4807 0.3320 C 0 0 1 0 0 0 5.4565 1.4854 1.4219 H 0 0 5.1983 0.0613 -0.1757 C 0 0 2 0 0 0 5.2472 0.0494 -1.2645 H 0 0 3.8995 -0.3583 0.2477 O 0 0 6.2526 -0.8906 0.3930 C 0 0 6.0733 -2.1915 -0.1705 O 0 0 6.7393 1.9245 -0.1386 O 0 0 4.5723 3.7292 0.3343 O 0 0 1.9724 2.7110 -0.2920 O 0 0 0.6427 -4.1285 0.3505 O 0 0 -2.0334 -5.0029 -0.1549 O 0 0 -4.0692 -3.0509 0.3214 O 0 0 -7.8895 3.5094 0.2810 H 0 0 -7.4353 1.8348 -1.4661 H 0 0 -5.2614 0.6799 -1.5291 H 0 0 -4.0061 2.8549 1.9181 H 0 0 -6.1768 4.0159 1.9761 H 0 0 2.0466 -2.0721 0.0037 H 0 0 1.2246 -1.3290 -1.3893 H 0 0 7.2475 -0.5210 0.1447 H 0 0 6.1455 -0.9460 1.4764 H 0 0 6.7088 -2.8481 0.1458 H 0 0 6.9741 2.8185 0.1458 H 0 0 3.9142 4.3749 0.0426 H 0 0 1.0782 2.4304 -0.0537 H 0 0 0.5292 -5.0578 0.1084 H 0 0 -2.8947 -5.3376 0.1301 H 0 0 -4.7836 -2.4660 0.0343 H 0 0 1 6 1 0 1 2 2 0 1 44 1 0 2 3 1 0 2 45 1 0 3 4 2 0 3 46 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 47 1 0 6 48 1 0 7 8 1 0 7 9 1 0 7 11 1 0 9 10 3 0 11 12 1 0 12 13 1 0 12 22 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 43 1 0 16 17 1 0 16 18 1 0 16 42 1 0 18 19 1 0 18 20 1 0 18 41 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 23 49 1 0 23 50 1 0 24 25 1 0 25 26 1 0 25 35 1 0 25 27 1 0 27 28 1 0 27 29 1 0 27 40 1 0 29 30 1 0 29 31 1 0 29 39 1 0 31 32 1 0 31 33 1 0 31 38 1 0 33 34 1 0 33 35 1 0 33 36 1 0 36 37 1 0 36 51 1 0 36 52 1 0 37 53 1 0 38 54 1 0 39 55 1 0 40 56 1 0 41 57 1 0 42 58 1 0 43 59 1 0 M END > Phyto_00033 > Amygdalin $$$$ Phyto_00034 SciTegic07211614013D 81 85 0 0 0 0 999 V2000 -3.3950 -1.7421 -1.8276 C 0 0 -3.7930 -1.0193 -0.5354 C 0 0 1 0 0 0 -3.2320 -1.7688 0.6684 C 0 0 -1.7213 -1.9511 0.5423 C 0 0 -0.9899 -0.6306 0.3675 C 0 0 2 0 0 0 -1.7052 0.3156 -0.5482 C 0 0 -1.0855 1.1113 -1.3811 C 0 0 0.4033 1.1755 -1.5535 C 0 0 1.1001 0.4895 -0.3803 C 0 0 1 0 0 0 0.9414 1.1403 0.5067 H 0 0 0.4532 -0.8595 -0.1127 C 0 0 1 0 0 0 1.2182 -1.6908 0.9090 C 0 0 2.7150 -1.7465 0.5627 C 0 0 3.2398 -0.3125 0.5688 C 0 0 2 0 0 0 2.8267 0.1556 1.4989 H 0 0 2.6156 0.4563 -0.5882 C 0 0 2 0 0 0 3.1263 1.9080 -0.5503 C 0 0 4.6483 1.9155 -0.6560 C 0 0 5.2620 1.1986 0.5396 C 0 0 1 0 0 0 5.0202 1.7529 1.4529 H 0 0 4.7436 -0.2331 0.6828 C 0 0 5.1437 -0.7000 2.1046 C 0 0 5.4625 -1.1506 -0.3055 C 0 0 6.6866 1.1667 0.3943 O 0 0 2.9818 -0.1327 -1.9451 C 0 0 0.3636 -1.6676 -1.4190 C 0 0 -3.2223 0.3971 -0.5613 C 0 0 2 0 0 0 -3.5330 0.8928 -1.4917 H 0 0 -3.7086 1.1998 0.6373 C 0 0 -5.2350 1.2513 0.6921 C 0 0 -5.8007 -0.1665 0.7239 C 0 0 -5.3192 -0.9771 -0.4719 C 0 0 -5.6534 1.9753 1.9822 C 0 0 -5.7880 2.0229 -0.5045 C 0 0 -0.9183 0.0369 1.7495 C 0 0 -2.3083 -1.7852 -1.8999 H 0 0 -3.7988 -2.7545 -1.8168 H 0 0 -3.7950 -1.2005 -2.6848 H 0 0 -3.4686 -1.2282 1.5842 H 0 0 -3.7057 -2.7562 0.7190 H 0 0 -1.5130 -2.6683 -0.2439 H 0 0 -1.3661 -2.4155 1.4831 H 0 0 -1.6962 1.7683 -1.9876 H 0 0 0.7034 2.2306 -1.5794 H 0 0 0.6660 0.7281 -2.5080 H 0 0 1.1349 -1.2913 1.9167 H 0 0 0.8305 -2.7149 0.9080 H 0 0 3.2180 -2.3370 1.3318 H 0 0 2.8557 -2.2254 -0.3964 H 0 0 2.6984 2.4567 -1.3886 H 0 0 2.8172 2.3697 0.3854 H 0 0 4.9907 2.9609 -0.6504 H 0 0 4.9833 1.4688 -1.5862 H 0 0 4.8092 -1.7260 2.2578 H 0 0 6.2274 -0.6515 2.2114 H 0 0 4.6762 -0.0510 2.8452 H 0 0 5.3046 -0.7860 -1.3205 H 0 0 6.5297 -1.1580 -0.0840 H 0 0 5.0659 -2.1620 -0.2168 H 0 0 7.0917 2.0394 0.2978 H 0 0 2.3919 0.3523 -2.7229 H 0 0 4.0420 0.0307 -2.1380 H 0 0 2.7732 -1.2026 -1.9450 H 0 0 1.3676 -1.9228 -1.7580 H 0 0 -0.2036 -2.5816 -1.2427 H 0 0 -0.1368 -1.0710 -2.1818 H 0 0 -3.3597 0.7387 1.5648 H 0 0 -3.3157 2.2169 0.5846 H 0 0 -5.4915 -0.6600 1.6494 H 0 0 -6.8941 -0.1164 0.7096 H 0 0 -5.6893 -2.0053 -0.3789 H 0 0 -5.7108 -0.5609 -1.3994 H 0 0 -5.2472 2.9868 1.9793 H 0 0 -6.7411 2.0207 2.0370 H 0 0 -5.2686 1.4317 2.8451 H 0 0 -5.4835 1.5293 -1.4274 H 0 0 -6.8762 2.0491 -0.4485 H 0 0 -5.3989 3.0411 -0.4916 H 0 0 -0.4929 1.0355 1.6490 H 0 0 -1.9211 0.1099 2.1702 H 0 0 -0.2899 -0.5609 2.4096 H 0 0 1 2 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 27 1 0 2 32 1 0 2 3 1 0 3 4 1 0 3 39 1 0 3 40 1 0 4 5 1 0 4 41 1 0 4 42 1 0 5 11 1 0 5 6 1 0 5 35 1 0 6 7 2 0 6 27 1 0 7 8 1 0 7 43 1 0 8 9 1 0 8 44 1 0 8 45 1 0 9 10 1 0 9 16 1 0 9 11 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 46 1 0 12 47 1 0 13 14 1 0 13 48 1 0 13 49 1 0 14 15 1 0 14 21 1 0 14 16 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 50 1 0 17 51 1 0 18 19 1 0 18 52 1 0 18 53 1 0 19 20 1 0 19 21 1 0 19 24 1 0 21 22 1 0 21 23 1 0 22 54 1 0 22 55 1 0 22 56 1 0 23 57 1 0 23 58 1 0 23 59 1 0 24 60 1 0 25 61 1 0 25 62 1 0 25 63 1 0 26 64 1 0 26 65 1 0 26 66 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 67 1 0 29 68 1 0 30 31 1 0 30 33 1 0 30 34 1 0 31 32 1 0 31 69 1 0 31 70 1 0 32 71 1 0 32 72 1 0 33 73 1 0 33 74 1 0 33 75 1 0 34 76 1 0 34 77 1 0 34 78 1 0 35 79 1 0 35 80 1 0 35 81 1 0 M END > Phyto_00034 > beta-Amyrin $$$$ Phyto_00035 SciTegic07211614013D 53 55 0 0 0 0 999 V2000 -4.9152 -0.5285 0.6127 C 0 0 -3.6632 0.2333 0.1734 C 0 0 1 0 0 0 -3.7125 1.6554 0.7329 C 0 0 -2.4629 2.4170 0.2843 C 0 0 -1.2205 1.7068 0.8229 C 0 0 -1.1631 0.2778 0.2765 C 0 0 2 0 0 0 -2.4184 -0.4872 0.6985 C 0 0 2 0 0 0 -2.4627 -0.5437 1.7861 H 0 0 -2.3865 -1.9024 0.1142 C 0 0 -1.1958 -2.6713 0.6940 C 0 0 0.0607 -1.8693 0.4343 C 0 0 1.1041 -2.4183 -0.1365 C 0 0 0.0777 -0.4166 0.8518 C 0 0 1 0 0 0 0.0653 -0.3489 1.9396 H 0 0 1.3399 0.2578 0.3106 C 0 0 2.5583 -0.2386 1.0916 C 0 0 3.8132 0.3246 0.4761 C 0 0 4.4348 1.4309 0.8761 C 0 0 5.6384 1.6080 -0.0198 C 0 0 5.6097 0.4938 -0.9556 O 0 0 4.5333 -0.2584 -0.6592 C 0 0 4.2069 -1.2711 -1.2466 O 0 0 -1.0711 0.3089 -1.2504 C 0 0 -3.6118 0.2893 -1.3547 C 0 0 -4.8479 0.8037 -1.8543 O 0 0 -4.8830 -1.5419 0.2124 H 0 0 -4.9526 -0.5689 1.7013 H 0 0 -5.8018 -0.0175 0.2374 H 0 0 -4.6019 2.1629 0.3593 H 0 0 -3.7445 1.6174 1.8217 H 0 0 -2.4977 3.4348 0.6730 H 0 0 -2.4235 2.4443 -0.8046 H 0 0 -1.2634 1.6771 1.9116 H 0 0 -0.3286 2.2502 0.5109 H 0 0 -3.3113 -2.4206 0.3677 H 0 0 -2.2884 -1.8452 -0.9699 H 0 0 -1.3316 -2.8038 1.7673 H 0 0 -1.1170 -3.6451 0.2108 H 0 0 1.0764 -3.4584 -0.4261 H 0 0 1.9921 -1.8308 -0.3176 H 0 0 1.4596 0.0113 -0.7445 H 0 0 1.2515 1.3383 0.4235 H 0 0 2.4834 0.0892 2.1285 H 0 0 2.5934 -1.3275 1.0565 H 0 0 4.1367 2.0781 1.6876 H 0 0 6.5556 1.5804 0.5686 H 0 0 5.5669 2.5527 -0.5587 H 0 0 -1.4194 1.2749 -1.6159 H 0 0 -0.0357 0.1569 -1.5552 H 0 0 -1.6927 -0.4832 -1.6681 H 0 0 -3.4494 -0.7135 -1.7498 H 0 0 -2.7948 0.9396 -1.6672 H 0 0 -4.8865 0.8671 -2.8185 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 7 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 13 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 12 2 0 11 13 1 0 12 39 1 0 12 40 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 41 1 0 15 42 1 0 16 17 1 0 16 43 1 0 16 44 1 0 17 21 1 0 17 18 2 0 18 19 1 0 18 45 1 0 19 20 1 0 19 46 1 0 19 47 1 0 20 21 1 0 21 22 2 0 23 48 1 0 23 49 1 0 23 50 1 0 24 25 1 0 24 51 1 0 24 52 1 0 25 53 1 0 M END > Phyto_00035 > Andrograpanin $$$$ Phyto_00036 SciTegic07211614013D 55 57 0 0 0 0 999 V2000 -1.1285 -0.5882 1.1555 C 0 0 -1.1803 -0.2520 -0.3362 C 0 0 1 0 0 0 -1.5581 -1.5046 -1.1312 C 0 0 -2.9394 -1.9958 -0.6969 C 0 0 -3.9718 -0.8981 -0.9650 C 0 0 2 0 0 0 -3.9782 -0.6550 -2.0276 H 0 0 -3.6033 0.3475 -0.1584 C 0 0 1 0 0 0 -2.2177 0.8454 -0.5782 C 0 0 1 0 0 0 -2.2307 1.1078 -1.6360 H 0 0 -1.8683 2.0843 0.2513 C 0 0 -0.5230 2.6507 -0.2119 C 0 0 0.5102 1.5480 -0.1353 C 0 0 1.6431 1.7293 0.4969 C 0 0 0.1966 0.2309 -0.8094 C 0 0 1 0 0 0 0.1845 0.3657 -1.8909 H 0 0 1.2597 -0.8031 -0.4333 C 0 0 2.5717 -0.4305 -1.0743 C 0 0 3.6955 -0.4720 -0.3626 C 0 0 3.8574 -1.0033 1.0469 C 0 0 1 0 0 0 3.5989 -2.0613 1.0881 H 0 0 5.3512 -0.8041 1.3529 C 0 0 5.9359 -0.1946 0.1737 O 0 0 5.0220 -0.0061 -0.7860 C 0 0 5.2601 0.4877 -1.8707 O 0 0 3.0528 -0.2541 1.9597 O 0 0 -4.6381 1.4443 -0.4175 C 0 0 -3.5899 0.0027 1.3322 C 0 0 -4.9210 -0.2824 1.7672 O 0 0 -5.2675 -1.3552 -0.5722 O 0 0 -1.6961 -1.4998 1.3424 H 0 0 -0.0921 -0.7369 1.4587 H 0 0 -1.5604 0.2326 1.7282 H 0 0 -0.8212 -2.2865 -0.9476 H 0 0 -1.5762 -1.2661 -2.1947 H 0 0 -2.9246 -2.2295 0.3677 H 0 0 -3.2027 -2.8893 -1.2629 H 0 0 -1.8032 1.8095 1.3041 H 0 0 -2.6440 2.8388 0.1210 H 0 0 -0.6075 3.0041 -1.2396 H 0 0 -0.2287 3.4755 0.4371 H 0 0 1.8224 2.6512 1.0302 H 0 0 2.3978 0.9568 0.4849 H 0 0 1.3779 -0.8252 0.6500 H 0 0 0.9500 -1.7872 -0.7851 H 0 0 2.6000 -0.1298 -2.1112 H 0 0 5.8268 -1.7644 1.5521 H 0 0 5.4681 -0.1434 2.2120 H 0 0 3.1181 -0.5518 2.8774 H 0 0 -4.6468 1.6922 -1.4789 H 0 0 -5.6249 1.0907 -0.1189 H 0 0 -4.3797 2.3315 0.1607 H 0 0 -2.9589 -0.8706 1.4975 H 0 0 -3.1962 0.8476 1.8971 H 0 0 -4.9882 -0.5097 2.7047 H 0 0 -5.5661 -2.1443 -1.0446 H 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 8 1 0 2 14 1 0 2 3 1 0 3 4 1 0 3 33 1 0 3 34 1 0 4 5 1 0 4 35 1 0 4 36 1 0 5 6 1 0 5 7 1 0 5 29 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 12 1 0 11 39 1 0 11 40 1 0 12 13 2 0 12 14 1 0 13 41 1 0 13 42 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 43 1 0 16 44 1 0 17 18 2 0 17 45 1 0 18 23 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 25 1 0 21 22 1 0 21 46 1 0 21 47 1 0 22 23 1 0 23 24 2 0 25 48 1 0 26 49 1 0 26 50 1 0 26 51 1 0 27 28 1 0 27 52 1 0 27 53 1 0 28 54 1 0 29 55 1 0 M END > Phyto_00036 > Andrographolide $$$$ Phyto_00037 SciTegic07211614013D 47 50 0 0 0 0 999 V2000 -1.3516 -0.6212 -1.8687 C 0 0 -1.6015 -0.3904 -0.3770 C 0 0 2 0 0 0 -2.4165 -1.5585 0.1492 C 0 0 -3.9029 -1.3987 -0.1662 C 0 0 -4.3596 -0.0909 0.4502 C 0 0 -5.3522 -0.0240 1.1447 O 0 0 -3.5370 1.0893 0.1626 C 0 0 -2.2686 0.9412 -0.2191 C 0 0 -1.4706 2.1967 -0.5199 C 0 0 -0.1286 2.1151 0.2103 C 0 0 0.5837 0.8193 -0.1891 C 0 0 2 0 0 0 0.6858 0.7689 -1.2732 H 0 0 -0.2344 -0.3770 0.3179 C 0 0 2 0 0 0 -0.3933 -0.2687 1.3908 H 0 0 0.4742 -1.7019 0.0524 C 0 0 1.9023 -1.7061 0.6204 C 0 0 2.6386 -0.5410 -0.0112 C 0 0 1 0 0 0 1.9464 0.7595 0.4781 C 0 0 1 0 0 0 1.8404 0.7539 1.5629 H 0 0 2.9492 1.8226 0.0163 C 0 0 4.3131 1.1608 0.3539 C 0 0 4.0701 -0.3445 0.3924 C 0 0 4.8669 -1.2026 0.6875 O 0 0 2.5409 -0.6346 -1.5352 C 0 0 -2.2975 -0.5695 -2.4079 H 0 0 -0.6755 0.1456 -2.2468 H 0 0 -0.9038 -1.6043 -2.0142 H 0 0 -2.2874 -1.6238 1.2296 H 0 0 -2.0533 -2.4794 -0.3071 H 0 0 -4.0517 -1.3714 -1.2457 H 0 0 -4.4642 -2.2282 0.2640 H 0 0 -3.9594 2.0785 0.2599 H 0 0 -1.2983 2.2716 -1.5936 H 0 0 -2.0218 3.0714 -0.1746 H 0 0 0.4887 2.9700 -0.0656 H 0 0 -0.2989 2.1212 1.2869 H 0 0 -0.0948 -2.5083 0.5149 H 0 0 0.5189 -1.8718 -1.0234 H 0 0 1.8717 -1.5831 1.7030 H 0 0 2.4003 -2.6418 0.3660 H 0 0 2.8176 2.7468 0.5790 H 0 0 2.8634 2.0078 -1.0544 H 0 0 4.6657 1.5070 1.3254 H 0 0 5.0455 1.4011 -0.4168 H 0 0 1.4939 -0.5926 -1.8354 H 0 0 3.0817 0.1976 -1.9857 H 0 0 2.9774 -1.5756 -1.8701 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 8 1 0 2 13 1 0 2 3 1 0 3 4 1 0 3 28 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 32 1 0 8 9 1 0 9 10 1 0 9 33 1 0 9 34 1 0 10 11 1 0 10 35 1 0 10 36 1 0 11 12 1 0 11 18 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 37 1 0 15 38 1 0 16 17 1 0 16 39 1 0 16 40 1 0 17 22 1 0 17 18 1 0 17 24 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 41 1 0 20 42 1 0 21 22 1 0 21 43 1 0 21 44 1 0 22 23 2 0 24 45 1 0 24 46 1 0 24 47 1 0 M END > Phyto_00037 > Androstenedione $$$$ Phyto_00038 SciTegic07211614013D 22 24 0 0 0 0 999 V2000 0.5349 -2.1200 0.5543 C 0 0 -0.5340 -2.1206 -0.5543 C 0 0 -0.7133 -0.6248 -0.2704 C 0 0 1 0 0 0 0.7128 -0.6241 0.2702 C 0 0 1 0 0 0 0.9517 0.2348 1.4828 C 0 0 2.0317 0.9705 1.2214 C 0 0 2.5299 0.6494 -0.1196 C 0 0 3.5032 1.1561 -0.6422 O 0 0 1.7486 -0.2917 -0.6870 O 0 0 -0.9525 0.2338 -1.4832 C 0 0 -2.0301 0.9725 -1.2202 C 0 0 -2.5298 0.6495 0.1198 C 0 0 -3.5016 1.1580 0.6434 O 0 0 -1.7516 -0.2955 0.6851 O 0 0 1.4140 -2.7179 0.3138 H 0 0 0.1358 -2.3319 1.5462 H 0 0 -0.1347 -2.3322 -1.5462 H 0 0 -1.4126 -2.7193 -0.3138 H 0 0 0.3652 0.2487 2.3895 H 0 0 2.4721 1.6920 1.8937 H 0 0 -0.3654 0.2484 -2.3896 H 0 0 -2.4681 1.6968 -1.8910 H 0 0 1 4 1 0 1 2 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 17 1 0 2 18 1 0 3 14 1 0 3 4 1 0 3 10 1 0 4 9 1 0 4 5 1 0 5 6 2 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 2 0 7 9 1 0 10 11 2 0 10 21 1 0 11 12 1 0 11 22 1 0 12 13 2 0 12 14 1 0 M END > Phyto_00038 > Anemonin $$$$ Phyto_00039 SciTegic07211614013D 82 86 0 0 0 0 999 V2000 -4.7603 -2.6822 -1.7925 C 0 0 -4.4224 -2.5170 -0.3332 C 0 0 -4.3585 -1.1368 0.2754 C 0 0 2 0 0 0 -4.1517 -1.2024 1.3393 H 0 0 -5.6826 -0.4128 0.0227 C 0 0 -5.3378 0.8081 -0.8441 C 0 0 -3.8955 1.1103 -0.3770 C 0 0 1 0 0 0 -3.9419 1.6588 1.0245 C 0 0 -4.4552 2.8781 1.2513 O 0 0 -3.5171 1.0013 1.9449 O 0 0 -3.2980 -0.2962 -0.4345 C 0 0 1 0 0 0 -3.2456 -0.6304 -1.4782 H 0 0 -1.9041 -0.2601 0.1836 C 0 0 1 0 0 0 -1.9872 0.1017 1.2161 H 0 0 -1.2800 -1.6551 0.2502 C 0 0 0.1142 -1.5714 0.8863 C 0 0 0.9835 -0.6161 0.0742 C 0 0 2 0 0 0 1.0081 -1.0247 -0.9614 H 0 0 2.4451 -0.6531 0.5236 C 0 0 1 0 0 0 2.5724 -0.4046 2.0205 C 0 0 2.9935 -2.0642 0.2322 C 0 0 4.4705 -2.1202 0.6112 C 0 0 5.2801 -1.1446 -0.2305 C 0 0 2 0 0 0 5.2691 -1.4762 -1.2755 H 0 0 6.6406 -1.1464 0.2234 O 0 0 4.7390 0.2829 -0.1630 C 0 0 1 0 0 0 5.2275 0.9680 1.1127 C 0 0 5.3760 1.0432 -1.3539 C 0 0 6.7995 1.0115 -1.2326 O 0 0 3.2371 0.3355 -0.3219 C 0 0 2 0 0 0 3.0293 0.0491 -1.3869 H 0 0 2.6669 1.7432 -0.1673 C 0 0 1.2475 1.7422 -0.7560 C 0 0 0.3636 0.7704 0.0252 C 0 0 2 0 0 0 0.1610 1.3505 1.4339 C 0 0 -1.0230 0.6781 -0.6389 C 0 0 1 0 0 0 -0.8640 0.1197 -2.0579 C 0 0 -1.6413 2.0724 -0.7690 C 0 0 -3.0779 2.0188 -1.2890 C 0 0 -4.1841 -3.5711 0.4073 C 0 0 -3.8437 -2.6633 -2.3821 H 0 0 -5.2690 -3.6345 -1.9422 H 0 0 -5.4125 -1.8682 -2.1088 H 0 0 -6.3674 -1.0698 -0.5145 H 0 0 -6.1287 -0.1005 0.9642 H 0 0 -5.9964 1.6447 -0.6210 H 0 0 -5.3559 0.5566 -1.9016 H 0 0 -4.4635 3.1874 2.1675 H 0 0 -1.9038 -2.2914 0.8883 H 0 0 -1.2131 -2.1042 -0.7332 H 0 0 0.0165 -1.2485 1.9173 H 0 0 0.5590 -2.5711 0.8687 H 0 0 2.3766 0.6466 2.2322 H 0 0 1.8510 -1.0233 2.5542 H 0 0 3.5809 -0.6591 2.3465 H 0 0 2.4357 -2.7911 0.8192 H 0 0 2.8753 -2.2760 -0.8292 H 0 0 4.8376 -3.1399 0.4131 H 0 0 4.6159 -1.9274 1.6699 H 0 0 7.0581 -2.0185 0.2112 H 0 0 4.8798 0.4089 1.9814 H 0 0 6.3171 1.0000 1.1135 H 0 0 4.8342 1.9838 1.1531 H 0 0 5.0803 0.5671 -2.2888 H 0 0 5.0338 2.0781 -1.3491 H 0 0 7.2652 1.4694 -1.9457 H 0 0 2.6453 2.0527 0.8690 H 0 0 3.2646 2.4597 -0.7363 H 0 0 0.8368 2.7502 -0.6819 H 0 0 1.3136 1.4532 -1.8023 H 0 0 -0.4464 2.2534 1.3712 H 0 0 -0.3443 0.6154 2.0603 H 0 0 1.1301 1.5940 1.8694 H 0 0 -0.4140 -0.8719 -2.0098 H 0 0 -1.8425 0.0519 -2.5334 H 0 0 -0.2226 0.7819 -2.6393 H 0 0 -1.6167 2.6086 0.1719 H 0 0 -1.0421 2.6426 -1.4937 H 0 0 -3.5047 3.0284 -1.2740 H 0 0 -3.1028 1.6469 -2.3130 H 0 0 -4.2297 -4.5584 -0.0281 H 0 0 -3.9419 -3.4527 1.4531 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 3 1 0 2 40 2 0 3 4 1 0 3 11 1 0 3 5 1 0 5 6 1 0 5 44 1 0 5 45 1 0 6 7 1 0 6 46 1 0 6 47 1 0 7 39 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 2 0 9 48 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 36 1 0 13 15 1 0 15 16 1 0 15 49 1 0 15 50 1 0 16 17 1 0 16 51 1 0 16 52 1 0 17 18 1 0 17 34 1 0 17 19 1 0 19 30 1 0 19 20 1 0 19 21 1 0 20 53 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 58 1 0 22 59 1 0 23 24 1 0 23 25 1 0 23 26 1 0 25 60 1 0 26 27 1 0 26 28 1 0 26 30 1 0 27 61 1 0 27 62 1 0 27 63 1 0 28 29 1 0 28 64 1 0 28 65 1 0 29 66 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 67 1 0 32 68 1 0 33 34 1 0 33 69 1 0 33 70 1 0 34 35 1 0 34 36 1 0 35 71 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 1 0 37 74 1 0 37 75 1 0 37 76 1 0 38 39 1 0 38 77 1 0 38 78 1 0 39 79 1 0 39 80 1 0 40 81 1 0 40 82 1 0 M END > Phyto_00039 > Anemosapogenin $$$$ Phyto_00040 SciTegic07211614013D 23 23 0 0 0 0 999 V2000 4.7210 0.0227 -0.0004 C 0 0 3.2513 0.3562 -0.0001 C 0 0 2.3507 -0.6170 0.0007 C 0 0 0.9096 -0.2900 0.0010 C 0 0 -0.0400 -1.3130 0.0018 C 0 0 -1.3834 -1.0040 -0.0037 C 0 0 -1.7924 0.3230 0.0006 C 0 0 -0.8508 1.3436 -0.0002 C 0 0 0.4945 1.0426 0.0000 C 0 0 -3.1174 0.6236 -0.0001 O 0 0 -4.0318 -0.4745 0.0008 C 0 0 4.9614 -0.5592 -0.8901 H 0 0 5.3027 0.9445 -0.0010 H 0 0 4.9619 -0.5583 0.8898 H 0 0 2.9317 1.3878 -0.0005 H 0 0 2.6704 -1.6486 0.0011 H 0 0 0.2774 -2.3454 0.0022 H 0 0 -2.1187 -1.7950 -0.0072 H 0 0 -1.1728 2.3744 -0.0007 H 0 0 1.2263 1.8369 -0.0010 H 0 0 -3.8697 -1.0816 0.8915 H 0 0 -5.0540 -0.0962 0.0002 H 0 0 -3.8692 -1.0835 -0.8885 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 3 2 0 2 15 1 0 3 4 1 0 3 16 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 17 1 0 6 7 2 0 6 18 1 0 7 8 1 0 7 10 1 0 8 9 2 0 8 19 1 0 9 20 1 0 10 11 1 0 11 21 1 0 11 22 1 0 11 23 1 0 M END > Phyto_00040 > trans-Anethole $$$$ Phyto_00041 SciTegic07211614013D 13 13 0 0 0 0 999 V2000 2.4858 -0.5809 0.0000 C 0 0 1.0699 -0.0649 0.0000 C 0 0 0.7653 1.2140 0.0000 C 0 0 -0.7494 1.2874 0.0000 C 0 0 -1.1608 -0.1730 0.0000 C 0 0 -2.2844 -0.6175 0.0000 O 0 0 -0.0111 -0.8665 0.0000 O 0 0 2.4753 -1.6708 -0.0004 H 0 0 3.0032 -0.2221 -0.8897 H 0 0 3.0030 -0.2229 0.8902 H 0 0 1.4550 2.0451 0.0003 H 0 0 -1.1110 1.7899 -0.8971 H 0 0 -1.1137 1.7906 0.8956 H 0 0 1 2 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 6 2 0 5 7 1 0 M END > Phyto_00041 > a-Angelica lactone $$$$ Phyto_00042 SciTegic07211614013D 20 22 0 0 0 0 999 V2000 0.3937 -2.2045 -0.0043 C 0 0 1.7061 -1.8416 0.0013 C 0 0 2.0693 -0.4935 0.0009 C 0 0 1.0754 0.4963 0.0004 C 0 0 1.7926 1.7762 -0.0005 C 0 0 3.0979 1.4717 -0.0005 C 0 0 3.2605 0.1373 0.0003 O 0 0 -0.2763 0.1335 0.0008 C 0 0 -0.6151 -1.2283 0.0017 C 0 0 -2.0296 -1.6067 0.0013 C 0 0 -2.9600 -0.6170 0.0004 C 0 0 -2.5469 0.7311 -0.0001 C 0 0 -3.3894 1.6109 -0.0009 O 0 0 -1.2483 1.0683 -0.0001 O 0 0 0.1270 -3.2510 -0.0083 H 0 0 2.4723 -2.6027 0.0017 H 0 0 1.3567 2.7643 -0.0007 H 0 0 3.9016 2.1930 -0.0016 H 0 0 -2.3254 -2.6454 0.0013 H 0 0 -4.0119 -0.8617 -0.0004 H 0 0 1 9 1 0 1 2 2 0 1 15 1 0 2 3 1 0 2 16 1 0 3 7 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 17 1 0 6 7 1 0 6 18 1 0 8 14 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 19 1 0 11 12 1 0 11 20 1 0 12 13 2 0 12 14 1 0 M END > Phyto_00042 > Angelicin $$$$ Phyto_00043 SciTegic07211614013D 18 18 0 0 0 0 999 V2000 -3.3926 -0.9303 0.0009 C 0 0 -2.7144 0.3275 0.0003 O 0 0 -1.3582 0.2960 0.0001 C 0 0 -0.6374 1.4854 -0.0005 C 0 0 0.7335 1.4590 -0.0003 C 0 0 1.4078 0.2317 0.0006 C 0 0 0.6772 -0.9631 -0.0046 C 0 0 -0.6934 -0.9257 0.0010 C 0 0 2.8760 0.1975 0.0009 C 0 0 3.4579 -0.8667 0.0017 O 0 0 -3.1129 -1.4944 -0.8889 H 0 0 -3.1126 -1.4936 0.8911 H 0 0 -4.4696 -0.7624 0.0010 H 0 0 -1.1583 2.4314 -0.0016 H 0 0 1.2924 2.3832 -0.0004 H 0 0 1.1925 -1.9122 -0.0084 H 0 0 -1.2578 -1.8465 0.0018 H 0 0 3.4376 1.1200 -0.0040 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 5 15 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 16 1 0 8 17 1 0 9 10 2 0 9 18 1 0 M END > Phyto_00043 > p-Anisaldehyde $$$$ Phyto_00044 SciTegic07211614013D 43 46 0 0 0 0 999 V2000 -3.7595 -0.1451 -1.0874 C 0 0 -2.4073 -0.8294 -0.9229 C 0 0 2 0 0 0 -2.1698 -1.4004 -1.8303 H 0 0 -2.3872 -1.7553 0.2992 C 0 0 -0.9333 -1.7739 0.7872 C 0 0 2 0 0 0 -0.8497 -1.4096 1.8038 H 0 0 -0.2014 -0.8610 -0.2018 C 0 0 1 0 0 0 -1.2655 0.1524 -0.6128 C 0 0 1 0 0 0 -0.7307 0.9260 -1.8294 C 0 0 0.5283 1.6744 -1.3936 C 0 0 2 0 0 0 0.9051 2.2632 -2.2380 H 0 0 1.6237 0.6990 -0.9442 C 0 0 2 0 0 0 1.1065 -0.1815 0.1977 C 0 0 1 0 0 0 1.1492 0.4433 1.5848 C 0 0 2.2282 -0.4836 1.8669 O 0 0 2.1725 -1.1360 0.6981 C 0 0 2.7390 -2.1003 0.2220 O 0 0 2.8555 1.4881 -0.4979 C 0 0 1.9965 -0.1265 -2.0533 O 0 0 0.2343 2.5445 -0.2842 O 0 0 -0.6563 2.2280 0.6511 C 0 0 -0.6580 2.8565 1.7024 O 0 0 -1.6743 1.1250 0.4771 C 0 0 2 0 0 0 -2.6129 1.6367 0.1852 H 0 0 -1.9167 0.4914 1.7302 O 0 0 0.0844 -1.6772 -1.3564 O 0 0 -0.4102 -3.1047 0.7000 O 0 0 -3.9870 0.4305 -0.1902 H 0 0 -3.7266 0.5222 -1.9486 H 0 0 -4.5318 -0.8988 -1.2411 H 0 0 -3.0497 -1.3841 1.0763 H 0 0 -2.6895 -2.7634 0.0051 H 0 0 -1.4874 1.6389 -2.1582 H 0 0 -0.5026 0.2327 -2.6338 H 0 0 1.4272 1.4957 1.6325 H 0 0 0.2537 0.2504 2.1932 H 0 0 3.6429 0.7953 -0.2011 H 0 0 3.2084 2.1076 -1.3224 H 0 0 2.5930 2.1237 0.3477 H 0 0 2.3339 0.3658 -2.8142 H 0 0 -2.1783 1.1001 2.4346 H 0 0 0.6561 -2.4347 -1.1708 H 0 0 -0.8807 -3.7488 1.2466 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 8 1 0 2 4 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 7 1 0 5 27 1 0 7 13 1 0 7 8 1 0 7 26 1 0 8 23 1 0 8 9 1 0 9 10 1 0 9 33 1 0 9 34 1 0 10 11 1 0 10 12 1 0 10 20 1 0 12 13 1 0 12 18 1 0 12 19 1 0 13 16 1 0 13 14 1 0 14 15 1 0 14 35 1 0 14 36 1 0 15 16 1 0 16 17 2 0 18 37 1 0 18 38 1 0 18 39 1 0 19 40 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 23 25 1 0 25 41 1 0 26 42 1 0 27 43 1 0 M END > Phyto_00044 > Anisatin $$$$ Phyto_00045 SciTegic07211614013D 45 47 0 0 0 0 999 V2000 -5.6361 0.3242 -0.8858 C 0 0 -4.2468 -0.1516 -0.8462 N 0 0 -3.3009 0.9340 -1.2184 C 0 0 -1.9252 0.2843 -1.4376 C 0 0 -1.4381 -0.3097 -0.1128 C 0 0 1 0 0 0 -1.2546 0.4946 0.5995 H 0 0 -2.5064 -1.2557 0.4504 C 0 0 -3.8427 -0.5017 0.5415 C 0 0 -3.5703 0.8637 1.2138 C 0 0 2 0 0 0 -4.4622 1.2160 1.7320 H 0 0 -3.2123 1.8123 0.0509 C 0 0 -2.4751 0.7593 2.1257 O 0 0 -0.2063 -1.0451 -0.3372 O 0 0 0.9422 -0.3607 -0.2183 C 0 0 0.9191 0.8139 0.0639 O 0 0 2.2606 -1.0573 -0.4368 C 0 0 2 0 0 0 2.2963 -1.4579 -1.4499 H 0 0 2.4059 -2.2010 0.5692 C 0 0 1.4080 -3.1910 0.3123 O 0 0 3.3862 -0.0738 -0.2454 C 0 0 3.5413 0.5718 0.9671 C 0 0 4.5765 1.4707 1.1440 C 0 0 5.4509 1.7311 0.1055 C 0 0 5.2929 1.0890 -1.1085 C 0 0 4.2603 0.1869 -1.2841 C 0 0 -5.8753 0.6634 -1.8937 H 0 0 -6.3066 -0.4888 -0.6073 H 0 0 -5.7571 1.1509 -0.1859 H 0 0 -3.6360 1.4910 -2.0933 H 0 0 -2.0095 -0.5064 -2.1831 H 0 0 -1.2166 1.0373 -1.7825 H 0 0 -2.2085 -1.5920 1.4435 H 0 0 -2.6173 -2.1168 -0.2086 H 0 0 -4.6066 -1.0813 1.0598 H 0 0 -2.2008 2.1991 0.1746 H 0 0 -3.9286 2.6320 -0.0043 H 0 0 -2.2590 1.5867 2.5771 H 0 0 3.3951 -2.6480 0.4706 H 0 0 2.2815 -1.8134 1.5803 H 0 0 1.4405 -3.9475 0.9138 H 0 0 2.8557 0.3714 1.7771 H 0 0 4.7001 1.9721 2.0926 H 0 0 6.2576 2.4359 0.2427 H 0 0 5.9761 1.2924 -1.9198 H 0 0 4.1367 -0.3145 -2.2326 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 8 1 0 2 3 1 0 3 11 1 0 3 4 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 7 1 0 5 13 1 0 7 8 1 0 7 32 1 0 7 33 1 0 8 9 1 0 8 34 1 0 9 10 1 0 9 11 1 0 9 12 1 0 11 35 1 0 11 36 1 0 12 37 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 16 20 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 40 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 41 1 0 22 23 2 0 22 42 1 0 23 24 1 0 23 43 1 0 24 25 2 0 24 44 1 0 25 45 1 0 M END > Phyto_00045 > Anisodamine $$$$ Phyto_00046 SciTegic07211614013D 44 47 0 0 0 0 999 V2000 -5.1426 -1.1471 0.1841 C 0 0 -4.1275 -0.2303 0.7197 N 0 0 -2.8884 -0.9646 1.0899 C 0 0 2 0 0 0 -3.1014 -1.8886 1.6275 H 0 0 -2.0109 0.0023 1.9010 C 0 0 -1.5990 1.1712 1.0015 C 0 0 1 0 0 0 -1.0655 1.9138 1.5948 H 0 0 -0.7316 0.6843 -0.0563 O 0 0 0.5870 0.6714 0.1945 C 0 0 1.5490 0.1794 -0.8560 C 0 0 1 0 0 0 2.8088 -0.3137 -0.1920 C 0 0 3.2461 -1.6063 -0.4128 C 0 0 4.4045 -2.0569 0.1921 C 0 0 5.1198 -1.2183 1.0264 C 0 0 4.6795 0.0725 1.2517 C 0 0 3.5241 0.5249 0.6423 C 0 0 0.9476 -0.8893 -1.5896 O 0 0 1.8907 1.3247 -1.8112 C 0 0 2.3688 2.4435 -1.0617 O 0 0 1.0027 1.0542 1.2625 O 0 0 -2.8450 1.8122 0.3838 C 0 0 -3.6659 0.7226 -0.3245 C 0 0 1 0 0 0 -4.4941 1.1398 -0.8974 H 0 0 -2.6989 -0.0985 -1.2083 C 0 0 1 0 0 0 -2.0561 0.4428 -1.9025 H 0 0 -2.1825 -1.2238 -0.2610 C 0 0 2 0 0 0 -1.1396 -1.5403 -0.2405 H 0 0 -2.9992 -1.4898 -1.4030 O 0 0 -4.7187 -1.7148 -0.6442 H 0 0 -5.4628 -1.8330 0.9684 H 0 0 -5.9997 -0.5738 -0.1693 H 0 0 -1.1206 -0.5196 2.2519 H 0 0 -2.5752 0.3792 2.7539 H 0 0 2.6848 -2.2629 -1.0611 H 0 0 4.7487 -3.0653 0.0159 H 0 0 6.0229 -1.5716 1.5019 H 0 0 5.2383 0.7277 1.9035 H 0 0 3.1801 1.5334 0.8183 H 0 0 0.7043 -1.6513 -1.0462 H 0 0 2.6621 0.9983 -2.5087 H 0 0 0.9980 1.6137 -2.3659 H 0 0 2.6051 3.2083 -1.6042 H 0 0 -3.4469 2.2705 1.1685 H 0 0 -2.5451 2.5711 -0.3389 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 22 1 0 2 3 1 0 3 4 1 0 3 26 1 0 3 5 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 8 1 0 6 21 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 10 17 1 0 10 18 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 34 1 0 13 14 2 0 13 35 1 0 14 15 1 0 14 36 1 0 15 16 2 0 15 37 1 0 16 38 1 0 17 39 1 0 18 19 1 0 18 40 1 0 18 41 1 0 19 42 1 0 21 22 1 0 21 43 1 0 21 44 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 28 1 0 24 26 1 0 26 27 1 0 26 28 1 0 M END > Phyto_00046 > Anisodine $$$$ Phyto_00047 SciTegic07211614013D 24 26 0 0 0 0 999 V2000 -3.6594 -0.6911 -0.2607 C 0 0 -3.6596 0.6913 -0.2587 C 0 0 -2.4748 1.3934 -0.1133 C 0 0 -1.2761 0.7038 0.0313 C 0 0 -1.2760 -0.7038 0.0301 C 0 0 -2.4751 -1.3933 -0.1115 C 0 0 0.0000 -1.4362 0.1848 C 0 0 -0.0001 -2.6252 0.4349 O 0 0 1.2762 -0.7038 0.0309 C 0 0 2.4748 -1.3933 -0.1141 C 0 0 3.6598 -0.6912 -0.2579 C 0 0 3.6597 0.6912 -0.2587 C 0 0 2.4746 1.3934 -0.1151 C 0 0 1.2761 0.7038 0.0308 C 0 0 0.0000 1.4362 0.1854 C 0 0 0.0001 2.6251 0.4356 O 0 0 -4.5899 -1.2273 -0.3750 H 0 0 -4.5904 1.2275 -0.3709 H 0 0 -2.4818 2.4734 -0.1126 H 0 0 -2.4824 -2.4733 -0.1090 H 0 0 2.4817 -2.4733 -0.1141 H 0 0 4.5906 -1.2274 -0.3700 H 0 0 4.5903 1.2275 -0.3718 H 0 0 2.4813 2.4734 -0.1166 H 0 0 1 6 1 0 1 2 2 0 1 17 1 0 2 3 1 0 2 18 1 0 3 4 2 0 3 19 1 0 4 15 1 0 4 5 1 0 5 6 2 0 5 7 1 0 6 20 1 0 7 8 2 0 7 9 1 0 9 14 1 0 9 10 2 0 10 11 1 0 10 21 1 0 11 12 2 0 11 22 1 0 12 13 1 0 12 23 1 0 13 14 2 0 13 24 1 0 14 15 1 0 15 16 2 0 M END > Phyto_00047 > Anthraquinone $$$$ Phyto_00048 SciTegic07211614013D 30 32 0 0 0 0 999 V2000 3.0729 -1.1319 -0.0010 C 0 0 4.4340 -0.9216 -0.0056 C 0 0 4.9391 0.3731 -0.0081 C 0 0 4.0741 1.4608 -0.0112 C 0 0 2.7116 1.2596 -0.0120 C 0 0 2.1992 -0.0408 -0.0095 C 0 0 0.7407 -0.2612 -0.0098 C 0 0 0.2721 -1.5381 -0.0074 C 0 0 -1.1240 -1.7690 -0.0076 C 0 0 -1.5794 -2.9013 -0.0060 O 0 0 -2.0060 -0.5896 -0.0104 C 0 0 -3.3997 -0.7239 -0.0103 C 0 0 -4.1931 0.4088 -0.0125 C 0 0 -3.6091 1.6705 -0.0149 C 0 0 -2.2296 1.8108 -0.0155 C 0 0 -1.4181 0.6874 -0.0128 C 0 0 -0.0734 0.8063 -0.0124 O 0 0 -4.3971 2.7759 -0.0171 O 0 0 -3.9678 -1.9565 -0.0076 O 0 0 6.2815 0.5758 -0.0069 O 0 0 2.6811 -2.1383 0.0054 H 0 0 5.1097 -1.7641 -0.0036 H 0 0 4.4708 2.4652 -0.0127 H 0 0 2.0401 2.1054 -0.0140 H 0 0 0.9608 -2.3700 -0.0009 H 0 0 -5.2688 0.3130 -0.0121 H 0 0 -1.7873 2.7960 -0.0180 H 0 0 -4.6255 3.0979 0.8657 H 0 0 -4.1325 -2.3116 0.8766 H 0 0 6.6693 0.6363 0.8769 H 0 0 1 6 1 0 1 2 2 0 1 21 1 0 2 3 1 0 2 22 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 23 1 0 5 6 2 0 5 24 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 25 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 26 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 27 1 0 16 17 1 0 18 28 1 0 19 29 1 0 20 30 1 0 M END > Phyto_00048 > Apigenin $$$$ Phyto_00049 SciTegic07211614013D 51 54 0 0 0 0 999 V2000 -5.3015 -1.5851 -0.4539 C 0 0 -6.5655 -2.0895 -0.6648 C 0 0 -7.6752 -1.2614 -0.5459 C 0 0 -7.5145 0.0798 -0.2191 C 0 0 -6.2544 0.5914 -0.0012 C 0 0 -5.1356 -0.2380 -0.1198 C 0 0 -3.7837 0.3069 0.1066 C 0 0 -3.6537 1.6229 0.4250 C 0 0 -2.3651 2.1621 0.6508 C 0 0 -2.2117 3.3373 0.9424 O 0 0 -1.2159 1.2512 0.5150 C 0 0 0.0952 1.6995 0.7164 C 0 0 1.1470 0.8121 0.5798 C 0 0 0.9022 -0.5150 0.2450 C 0 0 -0.3936 -0.9655 0.0437 C 0 0 -1.4605 -0.0911 0.1765 C 0 0 -2.7282 -0.5138 -0.0148 O 0 0 1.9419 -1.3778 0.1134 O 0 0 3.2526 -0.8527 0.3331 C 0 0 1 0 0 0 3.2960 -0.3831 1.3159 H 0 0 4.2761 -1.9891 0.2646 C 0 0 1 0 0 0 4.2044 -2.4861 -0.7028 H 0 0 5.6831 -1.4100 0.4411 C 0 0 2 0 0 0 5.7703 -0.9584 1.4293 H 0 0 5.9237 -0.3455 -0.6338 C 0 0 1 0 0 0 5.8871 -0.8087 -1.6198 H 0 0 4.8366 0.7275 -0.5306 C 0 0 2 0 0 0 4.9010 1.2180 0.4407 H 0 0 3.5521 0.1175 -0.6724 O 0 0 5.0349 1.7631 -1.6392 C 0 0 4.0931 2.8249 -1.4732 O 0 0 7.2059 0.2531 -0.4346 O 0 0 6.6500 -2.4534 0.3053 O 0 0 4.0135 -2.9316 1.3062 O 0 0 0.3321 2.9951 1.0436 O 0 0 -8.9194 -1.7626 -0.7551 O 0 0 -4.4397 -2.2294 -0.5461 H 0 0 -6.6946 -3.1302 -0.9233 H 0 0 -8.3792 0.7210 -0.1321 H 0 0 -6.1307 1.6328 0.2568 H 0 0 -4.5283 2.2510 0.5088 H 0 0 2.1610 1.1507 0.7333 H 0 0 -0.5716 -1.9985 -0.2161 H 0 0 6.0472 2.1636 -1.5855 H 0 0 4.8822 1.2904 -2.6095 H 0 0 4.1612 3.5193 -2.1428 H 0 0 7.9429 -0.3711 -0.4818 H 0 0 6.5526 -3.1664 0.9513 H 0 0 3.1361 -3.3353 1.2594 H 0 0 0.3392 3.1654 1.9955 H 0 0 -9.3413 -2.1131 0.0413 H 0 0 1 6 1 0 1 2 2 0 1 37 1 0 2 3 1 0 2 38 1 0 3 4 2 0 3 36 1 0 4 5 1 0 4 39 1 0 5 6 2 0 5 40 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 41 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 35 1 0 13 14 2 0 13 42 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 43 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 29 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 34 1 0 23 24 1 0 23 25 1 0 23 33 1 0 25 26 1 0 25 27 1 0 25 32 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 1 0 30 44 1 0 30 45 1 0 31 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 M END > Phyto_00049 > Apigenin 7-glucoside $$$$ Phyto_00050 SciTegic07211614013D 68 72 0 0 0 0 999 V2000 1.0054 3.2517 0.5733 C 0 0 1.6936 4.2578 -0.3756 C 0 0 1 0 0 0 3.1127 3.6789 -0.5714 C 0 0 2 0 0 0 3.2869 3.4413 -1.6209 H 0 0 3.1140 2.3915 0.2824 C 0 0 1 0 0 0 3.5249 2.5909 1.2721 H 0 0 1.7237 2.0134 0.3821 O 0 0 3.8636 1.3636 -0.3685 O 0 0 3.9502 0.1471 0.3762 C 0 0 2 0 0 0 3.9119 0.3693 1.4426 H 0 0 5.2680 -0.5614 0.0479 C 0 0 2 0 0 0 5.3286 -0.7394 -1.0258 H 0 0 5.3150 -1.8992 0.7926 C 0 0 1 0 0 0 5.3043 -1.7183 1.8674 H 0 0 4.0932 -2.7349 0.4023 C 0 0 2 0 0 0 4.1259 -2.9497 -0.6659 H 0 0 2.9023 -2.0055 0.7056 O 0 0 2.7810 -0.7677 0.0019 C 0 0 1 0 0 0 2.7965 -0.9566 -1.0715 H 0 0 1.5493 -0.1362 0.3571 O 0 0 0.4048 -0.7712 -0.0034 C 0 0 0.4741 -1.9800 -0.6867 C 0 0 -0.6855 -2.6353 -1.0588 C 0 0 -1.9277 -2.0720 -0.7421 C 0 0 -1.9949 -0.8496 -0.0511 C 0 0 -0.8219 -0.2106 0.3183 C 0 0 -3.1973 -0.3145 0.2491 O 0 0 -4.3518 -0.9099 -0.0898 C 0 0 -4.3952 -2.0931 -0.7594 C 0 0 -3.1870 -2.7356 -1.1197 C 0 0 -3.1886 -3.7982 -1.7200 O 0 0 -5.6218 -0.2557 0.2775 C 0 0 -6.8403 -0.8479 -0.0664 C 0 0 -8.0238 -0.2358 0.2823 C 0 0 -8.0076 0.9736 0.9667 C 0 0 -6.7984 1.5685 1.3060 C 0 0 -5.6102 0.9609 0.9654 C 0 0 -9.1765 1.5759 1.3043 O 0 0 -0.6200 -3.8156 -1.7254 O 0 0 4.1012 -4.0480 1.1874 C 0 0 3.0271 -4.8773 0.7395 O 0 0 6.5075 -2.6019 0.4372 O 0 0 6.3655 0.2549 0.4616 O 0 0 4.0983 4.5971 -0.0944 O 0 0 0.9533 4.3261 -1.7128 C 0 0 -0.3846 4.7780 -1.4941 O 0 0 1.7595 5.5512 0.2283 O 0 0 -0.0426 3.1285 0.3003 H 0 0 1.0924 3.5850 1.6075 H 0 0 1.4359 -2.4082 -0.9278 H 0 0 -0.8633 0.7267 0.8532 H 0 0 -5.3452 -2.5391 -1.0142 H 0 0 -6.8538 -1.7858 -0.6018 H 0 0 -8.9658 -0.6947 0.0205 H 0 0 -6.7903 2.5084 1.8378 H 0 0 -4.6709 1.4238 1.2298 H 0 0 -9.5133 2.1852 0.6331 H 0 0 -0.6023 -4.5921 -1.1494 H 0 0 3.9786 -3.8369 2.2497 H 0 0 5.0487 -4.5620 1.0260 H 0 0 2.9711 -5.7285 1.1950 H 0 0 6.6008 -3.4619 0.8693 H 0 0 7.2331 -0.1362 0.2899 H 0 0 5.0036 4.2600 -0.1379 H 0 0 1.4672 5.0204 -2.3776 H 0 0 0.9325 3.3357 -2.1676 H 0 0 -0.9138 4.8455 -2.3006 H 0 0 0.8953 5.9360 0.4290 H 0 0 1 7 1 0 1 2 1 0 1 48 1 0 1 49 1 0 2 3 1 0 2 45 1 0 2 47 1 0 3 4 1 0 3 5 1 0 3 44 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 9 18 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 43 1 0 13 14 1 0 13 15 1 0 13 42 1 0 15 16 1 0 15 17 1 0 15 40 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 26 1 0 21 22 2 0 22 23 1 0 22 50 1 0 23 24 2 0 23 39 1 0 24 30 1 0 24 25 1 0 25 26 2 0 25 27 1 0 26 51 1 0 27 28 1 0 28 29 2 0 28 32 1 0 29 30 1 0 29 52 1 0 30 31 2 0 32 37 1 0 32 33 2 0 33 34 1 0 33 53 1 0 34 35 2 0 34 54 1 0 35 36 1 0 35 38 1 0 36 37 2 0 36 55 1 0 37 56 1 0 38 57 1 0 39 58 1 0 40 41 1 0 40 59 1 0 40 60 1 0 41 61 1 0 42 62 1 0 43 63 1 0 44 64 1 0 45 46 1 0 45 65 1 0 45 66 1 0 46 67 1 0 47 68 1 0 M END > Phyto_00050 > Apiin $$$$ Phyto_00051 SciTegic07211614013D 22 22 0 0 0 0 999 V2000 -3.6274 -0.6528 -0.0040 C 0 0 -2.4814 0.3258 -0.0049 C 0 0 -2.7023 1.5185 -0.0118 O 0 0 -1.0971 -0.1645 0.0027 C 0 0 -0.0306 0.7430 0.0019 C 0 0 1.2683 0.2760 0.0090 C 0 0 1.5163 -1.0966 0.0170 C 0 0 0.4589 -1.9977 0.0173 C 0 0 -0.8397 -1.5408 0.0045 C 0 0 2.7946 -1.5533 0.0240 O 0 0 2.3065 1.1544 0.0088 O 0 0 1.9795 2.5454 0.0004 C 0 0 -3.9075 -0.8834 1.0238 H 0 0 -4.4798 -0.2146 -0.5232 H 0 0 -3.3239 -1.5682 -0.5121 H 0 0 -0.2239 1.8056 -0.0046 H 0 0 0.6562 -3.0595 0.0232 H 0 0 -1.6597 -2.2437 -0.0001 H 0 0 3.1683 -1.6899 -0.8573 H 0 0 2.8967 3.1343 0.0011 H 0 0 1.3997 2.7770 -0.8932 H 0 0 1.3925 2.7860 0.8868 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 2 0 2 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 16 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 10 1 0 8 9 2 0 8 17 1 0 9 18 1 0 10 19 1 0 11 12 1 0 12 20 1 0 12 21 1 0 12 22 1 0 M END > Phyto_00051 > Apocynin $$$$ Phyto_00052 SciTegic07211614013D 35 36 0 0 0 0 999 V2000 4.2474 -0.8931 0.5593 C 0 0 3.0045 -1.4450 0.8017 C 0 0 1.8695 -0.8645 0.2555 C 0 0 1.9829 0.2672 -0.5384 C 0 0 3.2252 0.8221 -0.7765 C 0 0 4.3602 0.2419 -0.2299 C 0 0 5.5837 0.7854 -0.4681 O 0 0 0.6460 -1.4080 0.4938 O 0 0 -0.4795 -0.7581 -0.1003 C 0 0 1 0 0 0 -0.3253 -0.6752 -1.1762 H 0 0 -1.7443 -1.5764 0.1726 C 0 0 1 0 0 0 -1.8770 -1.6941 1.2480 H 0 0 -2.9540 -0.8434 -0.4154 C 0 0 2 0 0 0 -2.8457 -0.7708 -1.4975 H 0 0 -3.0300 0.5626 0.1876 C 0 0 1 0 0 0 -3.1895 0.4895 1.2634 H 0 0 -1.7147 1.2976 -0.0840 C 0 0 2 0 0 0 -1.5765 1.4075 -1.1596 H 0 0 -0.6278 0.5473 0.4618 O 0 0 -1.7586 2.6806 0.5688 C 0 0 -0.5814 3.4107 0.2178 O 0 0 -4.1121 1.2802 -0.4091 O 0 0 -4.1479 -1.5633 -0.1017 O 0 0 -1.6220 -2.8625 -0.4383 O 0 0 5.1312 -1.3451 0.9846 H 0 0 2.9167 -2.3288 1.4162 H 0 0 1.0995 0.7166 -0.9673 H 0 0 3.3131 1.7057 -1.3913 H 0 0 6.0233 0.4350 -1.2549 H 0 0 -2.6386 3.2200 0.2184 H 0 0 -1.8079 2.5697 1.6520 H 0 0 -0.5416 4.2990 0.5977 H 0 0 -4.9769 0.8675 -0.2793 H 0 0 -4.1668 -2.4648 -0.4508 H 0 0 -0.8749 -3.3831 -0.1128 H 0 0 1 6 1 0 1 2 2 0 1 25 1 0 2 3 1 0 2 26 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 27 1 0 5 6 2 0 5 28 1 0 6 7 1 0 7 29 1 0 8 9 1 0 9 10 1 0 9 19 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 24 1 0 13 14 1 0 13 15 1 0 13 23 1 0 15 16 1 0 15 17 1 0 15 22 1 0 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 20 30 1 0 20 31 1 0 21 32 1 0 22 33 1 0 23 34 1 0 24 35 1 0 M END > Phyto_00052 > Arbutin $$$$ Phyto_00053 SciTegic07211614013D 51 53 0 0 0 0 999 V2000 6.9943 2.3476 -1.2115 C 0 0 6.6672 1.1250 -0.5479 O 0 0 5.3631 0.9343 -0.2125 C 0 0 4.9734 -0.2340 0.4354 C 0 0 3.6443 -0.4212 0.7797 C 0 0 2.7071 0.5465 0.4698 C 0 0 3.0942 1.7070 -0.1742 C 0 0 4.4194 1.9026 -0.5155 C 0 0 1.2612 0.3388 0.8404 C 0 0 0.5352 -0.3608 -0.3103 C 0 0 1 0 0 0 0.7037 0.1651 -1.2501 H 0 0 0.9818 -1.8342 -0.4219 C 0 0 -0.2467 -2.5898 -0.6243 O 0 0 -1.2456 -1.9666 0.0272 C 0 0 -2.1903 -2.5026 0.5564 O 0 0 -0.9762 -0.4762 -0.0126 C 0 0 2 0 0 0 -1.2096 -0.0219 0.9503 H 0 0 -1.7934 0.1841 -1.1249 C 0 0 -3.2602 0.0955 -0.7907 C 0 0 -3.8642 1.1046 -0.0641 C 0 0 -5.2129 1.0248 0.2436 C 0 0 -5.9565 -0.0723 -0.1803 C 0 0 -5.3449 -1.0803 -0.9083 C 0 0 -4.0001 -0.9920 -1.2164 C 0 0 -7.2803 -0.1554 0.1196 O 0 0 -5.8087 2.0169 0.9580 O 0 0 -4.9839 3.1126 1.3593 C 0 0 5.8958 -1.1873 0.7349 O 0 0 5.4238 -2.3605 1.4004 C 0 0 6.7301 3.1899 -0.5721 H 0 0 8.0635 2.3722 -1.4215 H 0 0 6.4386 2.4131 -2.1469 H 0 0 3.3400 -1.3251 1.2866 H 0 0 2.3597 2.4625 -0.4110 H 0 0 4.7194 2.8104 -1.0179 H 0 0 0.7929 1.3043 1.0320 H 0 0 1.2009 -0.2784 1.7368 H 0 0 1.6526 -1.9632 -1.2713 H 0 0 1.4704 -2.1524 0.4991 H 0 0 -1.5041 1.2311 -1.2157 H 0 0 -1.6040 -0.3283 -2.0681 H 0 0 -3.2848 1.9549 0.2641 H 0 0 -5.9197 -1.9329 -1.2385 H 0 0 -3.5255 -1.7763 -1.7874 H 0 0 -7.8597 0.2437 -0.5439 H 0 0 -4.1728 2.7455 1.9881 H 0 0 -4.5681 3.5970 0.4758 H 0 0 -5.5818 3.8311 1.9201 H 0 0 4.9715 -2.0812 2.3521 H 0 0 4.6806 -2.8576 0.7770 H 0 0 6.2590 -3.0374 1.5798 H 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 28 1 0 5 6 2 0 5 33 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 34 1 0 8 35 1 0 9 10 1 0 9 36 1 0 9 37 1 0 10 11 1 0 10 16 1 0 10 12 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 40 1 0 18 41 1 0 19 24 1 0 19 20 2 0 20 21 1 0 20 42 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 25 1 0 23 24 2 0 23 43 1 0 24 44 1 0 25 45 1 0 26 27 1 0 27 46 1 0 27 47 1 0 27 48 1 0 28 29 1 0 29 49 1 0 29 50 1 0 29 51 1 0 M END > Phyto_00053 > Arctigenin $$$$ Phyto_00054 SciTegic07211614013D 72 75 0 0 0 0 999 V2000 9.5302 -1.9689 2.3051 C 0 0 9.2362 -1.3977 1.0287 O 0 0 7.9233 -1.2536 0.7043 C 0 0 7.5644 -0.7041 -0.5227 C 0 0 6.2254 -0.5643 -0.8506 C 0 0 5.2495 -0.9602 0.0448 C 0 0 5.6061 -1.5058 1.2641 C 0 0 6.9401 -1.6534 1.5952 C 0 0 3.7937 -0.8026 -0.3114 C 0 0 3.2994 0.5673 0.1576 C 0 0 1 0 0 0 3.5411 0.7262 1.2085 H 0 0 3.8945 1.6946 -0.7177 C 0 0 2.7785 2.5954 -0.9884 O 0 0 1.6496 1.8659 -1.0522 C 0 0 0.6975 2.0929 -1.7607 O 0 0 1.7799 0.7105 -0.0809 C 0 0 2 0 0 0 1.3764 -0.2022 -0.5195 H 0 0 1.0620 1.0331 1.2312 C 0 0 -0.4246 1.0864 0.9904 C 0 0 -1.0235 2.2811 0.6366 C 0 0 -2.3895 2.3306 0.4088 C 0 0 -3.1571 1.1783 0.5483 C 0 0 -2.5505 -0.0159 0.9032 C 0 0 -1.1865 -0.0595 1.1234 C 0 0 -4.4989 1.2230 0.3313 O 0 0 -5.2224 0.0006 0.4871 C 0 0 1 0 0 0 -5.0316 -0.4109 1.4782 H 0 0 -6.7207 0.2699 0.3255 C 0 0 1 0 0 0 -6.9068 0.7201 -0.6495 H 0 0 -7.4840 -1.0537 0.4338 C 0 0 2 0 0 0 -7.3380 -1.4787 1.4269 H 0 0 -6.9509 -2.0258 -0.6231 C 0 0 1 0 0 0 -7.1419 -1.6241 -1.6182 H 0 0 -5.4436 -2.2065 -0.4249 C 0 0 2 0 0 0 -5.2560 -2.6472 0.5542 H 0 0 -4.7979 -0.9343 -0.5069 O 0 0 -4.8928 -3.1294 -1.5138 C 0 0 -3.5108 -3.3914 -1.2620 O 0 0 -7.6055 -3.2884 -0.4841 O 0 0 -8.8765 -0.8221 0.2112 O 0 0 -7.1596 1.1598 1.3539 O 0 0 -2.9793 3.5038 0.0552 O 0 0 -2.1293 4.6457 -0.0693 C 0 0 8.5258 -0.3103 -1.4003 O 0 0 8.0837 0.2451 -2.6405 C 0 0 9.1014 -1.3455 3.0897 H 0 0 9.1028 -2.9700 2.3623 H 0 0 10.6106 -2.0270 2.4370 H 0 0 5.9442 -0.1421 -1.8041 H 0 0 4.8407 -1.8177 1.9593 H 0 0 7.2160 -2.0805 2.5480 H 0 0 3.2133 -1.5852 0.1772 H 0 0 3.6734 -0.8819 -1.3918 H 0 0 4.2838 1.2837 -1.6492 H 0 0 4.6824 2.2198 -0.1778 H 0 0 1.4045 1.9980 1.6050 H 0 0 1.2835 0.2593 1.9663 H 0 0 -0.4261 3.1749 0.5333 H 0 0 -3.1435 -0.9124 1.0081 H 0 0 -0.7149 -0.9910 1.3997 H 0 0 -5.4472 -4.0678 -1.5094 H 0 0 -5.0001 -2.6485 -2.4861 H 0 0 -3.0952 -3.9714 -1.9146 H 0 0 -8.5650 -3.2486 -0.5976 H 0 0 -9.2804 -0.2143 0.8456 H 0 0 -6.7137 2.0178 1.3483 H 0 0 -1.6397 4.8400 0.8851 H 0 0 -1.3748 4.4555 -0.8326 H 0 0 -2.7249 5.5126 -0.3552 H 0 0 8.9486 0.5168 -3.2457 H 0 0 7.4832 -0.4910 -3.1748 H 0 0 7.4822 1.1333 -2.4470 H 0 0 1 2 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 44 1 0 5 6 2 0 5 49 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 50 1 0 8 51 1 0 9 10 1 0 9 52 1 0 9 53 1 0 10 11 1 0 10 16 1 0 10 12 1 0 12 13 1 0 12 54 1 0 12 55 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 56 1 0 18 57 1 0 19 24 1 0 19 20 2 0 20 21 1 0 20 58 1 0 21 22 2 0 21 42 1 0 22 23 1 0 22 25 1 0 23 24 2 0 23 59 1 0 24 60 1 0 25 26 1 0 26 27 1 0 26 36 1 0 26 28 1 0 28 29 1 0 28 30 1 0 28 41 1 0 30 31 1 0 30 32 1 0 30 40 1 0 32 33 1 0 32 34 1 0 32 39 1 0 34 35 1 0 34 36 1 0 34 37 1 0 37 38 1 0 37 61 1 0 37 62 1 0 38 63 1 0 39 64 1 0 40 65 1 0 41 66 1 0 42 43 1 0 43 67 1 0 43 68 1 0 43 69 1 0 44 45 1 0 45 70 1 0 45 71 1 0 45 72 1 0 M END > Phyto_00054 > Arctiin $$$$ Phyto_00055 SciTegic07211614013D 24 24 0 0 0 0 999 V2000 -2.8648 -1.8581 0.1123 C 0 0 -2.0368 -0.6620 0.3165 N 0 0 -2.5868 0.4914 -0.4144 C 0 0 -1.8898 1.7603 0.0828 C 0 0 -0.4005 1.5549 0.0765 C 0 0 0.1531 0.3593 0.0027 C 0 0 -0.6478 -0.9076 -0.0911 C 0 0 1.6194 0.2632 0.0116 C 0 0 2.2940 1.2713 0.0866 O 0 0 2.2162 -0.9432 -0.0634 O 0 0 3.6680 -0.9624 -0.0494 C 0 0 -2.8971 -2.1006 -0.9499 H 0 0 -2.4360 -2.6952 0.6632 H 0 0 -3.8756 -1.6661 0.4720 H 0 0 -3.6583 0.5655 -0.2286 H 0 0 -2.4081 0.3703 -1.4828 H 0 0 -2.1437 2.5939 -0.5720 H 0 0 -2.2210 1.9822 1.0973 H 0 0 0.2426 2.4205 0.1356 H 0 0 -0.2080 -1.6618 0.5615 H 0 0 -0.6316 -1.2669 -1.1201 H 0 0 4.0184 -1.9924 -0.1151 H 0 0 4.0471 -0.3947 -0.8993 H 0 0 4.0284 -0.5144 0.8766 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 7 1 0 2 3 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 2 0 5 19 1 0 6 7 1 0 6 8 1 0 7 20 1 0 7 21 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 22 1 0 11 23 1 0 11 24 1 0 M END > Phyto_00055 > Arecoline $$$$ Phyto_00056 SciTegic07211614013D 26 25 0 0 0 0 999 V2000 0.3550 0.2613 0.5309 C 0 0 -0.9633 0.4190 -0.2294 C 0 0 -2.1026 -0.1841 0.5947 C 0 0 1 0 0 0 -2.1150 0.2708 1.5851 H 0 0 -3.4160 0.0795 -0.0956 C 0 0 -3.9357 -0.7879 -0.7570 O 0 0 -4.0086 1.2779 0.0243 O 0 0 -1.8995 -1.6332 0.7240 N 0 0 1.4943 0.8644 -0.2932 C 0 0 2.7567 0.7134 0.4348 N 0 0 3.7152 -0.0136 -0.0666 C 0 0 3.5935 -0.5324 -1.3340 N 0 0 4.8481 -0.2617 0.6718 N 0 0 0.5513 -0.7971 0.7022 H 0 0 0.2863 0.7777 1.4884 H 0 0 -1.1596 1.4774 -0.4006 H 0 0 -0.8946 -0.0973 -1.1868 H 0 0 -4.8499 1.3998 -0.4367 H 0 0 -2.6035 -2.0455 1.3178 H 0 0 -1.8843 -2.0784 -0.1814 H 0 0 1.5631 0.3481 -1.2506 H 0 0 1.2981 1.9228 -0.4644 H 0 0 2.8663 -0.2448 -1.9080 H 0 0 4.2348 -1.1859 -1.6542 H 0 0 4.9340 0.1042 1.5660 H 0 0 5.5614 -0.8028 0.2986 H 0 0 1 2 1 0 1 9 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 16 1 0 2 17 1 0 3 4 1 0 3 5 1 0 3 8 1 0 5 6 2 0 5 7 1 0 7 18 1 0 8 19 1 0 8 20 1 0 9 10 1 0 9 21 1 0 9 22 1 0 10 11 2 0 11 12 1 0 11 13 1 0 12 23 1 0 12 24 1 0 13 25 1 0 13 26 1 0 M END > Phyto_00056 > L-Arginine $$$$ Phyto_00057 SciTegic07211614013D 33 37 0 0 0 0 999 V2000 -5.5167 -0.5547 -0.0255 C 0 0 -4.1410 -0.9412 -0.0256 O 0 0 -3.2202 0.0568 -0.0048 C 0 0 -3.6276 1.3730 0.0103 C 0 0 -2.6988 2.4057 0.0362 C 0 0 -1.3591 2.1380 0.0435 C 0 0 -0.9111 0.8184 0.0243 C 0 0 0.5128 0.4815 0.0326 C 0 0 0.8283 -0.8733 0.0118 C 0 0 -0.0980 -1.9225 -0.0163 C 0 0 -1.4228 -1.6005 -0.0240 C 0 0 -1.8438 -0.2505 -0.0035 C 0 0 0.6397 -3.1040 -0.0300 N 0 0 1.9691 -2.8299 -0.0110 C 0 0 2.8674 -3.6515 -0.0169 O 0 0 2.1363 -1.3743 0.0168 C 0 0 3.1706 -0.4472 0.0445 C 0 0 2.8823 0.9158 0.0665 C 0 0 1.5710 1.3964 0.0603 C 0 0 1.6013 2.7564 0.0838 O 0 0 2.9374 3.1196 -0.3098 C 0 0 3.7303 1.9892 0.0953 O 0 0 -6.1444 -1.4456 -0.0432 H 0 0 -5.7316 0.0234 0.8732 H 0 0 -5.7234 0.0530 -0.9065 H 0 0 -4.6825 1.6047 0.0057 H 0 0 -3.0392 3.4306 0.0503 H 0 0 -0.6468 2.9494 0.0644 H 0 0 -2.1616 -2.3879 -0.0463 H 0 0 0.2580 -3.9955 -0.0498 H 0 0 4.1972 -0.7827 0.0501 H 0 0 2.9940 3.2605 -1.3891 H 0 0 3.2592 4.0205 0.2127 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 12 1 0 3 4 2 0 4 5 1 0 4 26 1 0 5 6 2 0 5 27 1 0 6 7 1 0 6 28 1 0 7 12 1 0 7 8 2 0 8 19 1 0 8 9 1 0 9 16 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 11 29 1 0 13 14 1 0 13 30 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 17 31 1 0 18 22 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 32 1 0 21 33 1 0 M END > Phyto_00057 > Aristolactam $$$$ Phyto_00058 SciTegic07211614013D 36 39 0 0 0 0 999 V2000 -5.4973 -1.5401 -0.1152 C 0 0 -4.0689 -1.5702 -0.0875 O 0 0 -3.4277 -0.3738 -0.0473 C 0 0 -4.1498 0.8016 -0.0404 C 0 0 -3.5037 2.0302 0.0051 C 0 0 -2.1401 2.1039 0.0334 C 0 0 -1.3781 0.9340 0.0220 C 0 0 0.0867 0.9743 0.0505 C 0 0 0.7981 -0.2438 0.0370 C 0 0 0.0988 -1.4669 -0.0019 C 0 0 -1.2516 -1.5067 -0.0284 C 0 0 -2.0214 -0.3238 -0.0183 C 0 0 0.8606 -2.7361 -0.0137 N 0 3 1.5613 -3.0169 -0.9696 O 0 0 0.7868 -3.4996 0.9325 O 0 5 2.2139 -0.2178 0.0632 C 0 0 2.8794 1.0043 0.1006 C 0 0 2.1711 2.1967 0.1141 C 0 0 0.7806 2.1916 0.0901 C 0 0 0.3379 3.4804 0.1118 O 0 0 1.4714 4.2836 -0.2654 C 0 0 2.6010 3.4938 0.1499 O 0 0 2.9766 -1.4747 0.0501 C 0 0 2.9004 -2.2418 0.9900 O 0 0 3.7606 -1.7765 -1.0045 O 0 0 -5.8816 -2.5597 -0.1462 H 0 0 -5.8322 -0.9985 -0.9998 H 0 0 -5.8675 -1.0394 0.7794 H 0 0 -5.2289 0.7659 -0.0668 H 0 0 -4.0870 2.9392 0.0143 H 0 0 -1.6516 3.0666 0.0650 H 0 0 -1.7521 -2.4632 -0.0581 H 0 0 3.9591 1.0241 0.1196 H 0 0 1.4886 4.4396 -1.3441 H 0 0 1.4554 5.2392 0.2587 H 0 0 4.2427 -2.6139 -0.9677 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 3 12 1 0 3 4 2 0 4 5 1 0 4 29 1 0 5 6 2 0 5 30 1 0 6 7 1 0 6 31 1 0 7 12 1 0 7 8 2 0 8 19 1 0 8 9 1 0 9 10 2 0 9 16 1 0 10 11 1 0 10 13 1 0 11 12 2 0 11 32 1 0 13 14 2 0 13 15 1 0 16 17 2 0 16 23 1 0 17 18 1 0 17 33 1 0 18 22 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 34 1 0 21 35 1 0 23 24 2 0 23 25 1 0 25 36 1 0 M CHG 2 13 1 15 -1 M END > Phyto_00058 > Aristolochic acid I $$$$ Phyto_00059 SciTegic07211614013D 32 35 0 0 0 0 999 V2000 2.3452 -3.5422 0.3792 C 0 0 0.9920 -3.8442 -0.0082 O 0 0 0.3360 -2.6451 -0.0036 C 0 0 1.2797 -1.6239 -0.0267 C 0 0 2.5243 -2.1788 -0.0467 O 0 0 0.8618 -0.2859 -0.0262 C 0 0 -0.5139 0.0239 -0.0069 C 0 0 -1.4596 -1.0298 0.0207 C 0 0 -1.0193 -2.3502 0.0194 C 0 0 -2.8992 -0.7306 0.0443 C 0 0 -3.3885 -0.1737 1.0077 O 0 0 -3.6763 -1.0740 -1.0024 O 0 0 -0.9329 1.3705 -0.0008 C 0 0 -0.0432 2.3860 -0.0214 C 0 0 1.3489 2.1431 -0.0459 C 0 0 2.2670 3.2026 -0.0678 C 0 0 3.6051 2.9380 -0.0937 C 0 0 4.0743 1.6299 -0.0983 C 0 0 3.2056 0.5759 -0.0770 C 0 0 1.8303 0.8139 -0.0500 C 0 0 -2.3807 1.6775 0.0239 N 0 3 -3.0831 1.3781 -0.9251 O 0 0 -2.8697 2.2296 0.9933 O 0 5 2.4620 -3.6247 1.4598 H 0 0 3.0467 -4.1995 -0.1345 H 0 0 -1.7407 -3.1538 0.0360 H 0 0 -4.6166 -0.8567 -0.9411 H 0 0 -0.4026 3.4045 -0.0188 H 0 0 1.9163 4.2241 -0.0638 H 0 0 4.3095 3.7565 -0.1104 H 0 0 5.1381 1.4445 -0.1194 H 0 0 3.5810 -0.4368 -0.0813 H 0 0 1 5 1 0 1 2 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 9 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 20 1 0 6 7 2 0 7 8 1 0 7 13 1 0 8 9 2 0 8 10 1 0 9 26 1 0 10 11 2 0 10 12 1 0 12 27 1 0 13 14 2 0 13 21 1 0 14 15 1 0 14 28 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 29 1 0 17 18 2 0 17 30 1 0 18 19 1 0 18 31 1 0 19 20 2 0 19 32 1 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > Phyto_00059 > Aristolochic acid II $$$$ Phyto_00060 SciTegic07211614013D 33 36 0 0 0 0 999 V2000 1.5989 -3.8572 -0.2459 C 0 0 0.2290 -3.9693 0.1823 O 0 0 -0.2722 -2.6984 0.1358 C 0 0 0.7923 -1.8043 0.0925 C 0 0 1.9579 -2.5101 0.1128 O 0 0 0.5453 -0.4257 0.0387 C 0 0 1.6446 0.5424 -0.0088 C 0 0 2.9781 0.1312 0.0001 C 0 0 3.9825 1.0775 -0.0468 C 0 0 3.6724 2.4369 -0.1018 C 0 0 2.3770 2.8585 -0.1111 C 0 0 1.3344 1.9209 -0.0642 C 0 0 -0.0159 2.3360 -0.0712 C 0 0 -1.0270 1.4412 -0.0258 C 0 0 -0.7811 0.0541 0.0235 C 0 0 -1.8516 -0.8718 0.0746 C 0 0 -1.5797 -2.2361 0.1274 C 0 0 -3.2424 -0.3950 0.0657 C 0 0 -3.6679 0.2555 1.0004 O 0 0 -4.0458 -0.6792 -0.9790 O 0 0 -2.4249 1.9282 -0.0343 N 0 3 -3.1496 1.6825 -0.9819 O 0 0 -2.8503 2.5747 0.9062 O 0 5 5.2823 0.6822 -0.0387 O 0 0 1.6765 -4.0006 -1.3236 H 0 0 2.2258 -4.5748 0.2834 H 0 0 3.2228 -0.9198 0.0429 H 0 0 4.4699 3.1643 -0.1378 H 0 0 2.1528 3.9141 -0.1543 H 0 0 -0.2447 3.3906 -0.1133 H 0 0 -2.3961 -2.9424 0.1618 H 0 0 -4.9521 -0.3443 -0.9397 H 0 0 5.6644 0.6047 0.8463 H 0 0 1 5 1 0 1 2 1 0 1 25 1 0 1 26 1 0 2 3 1 0 3 17 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 15 1 0 6 7 2 0 7 12 1 0 7 8 1 0 8 9 2 0 8 27 1 0 9 10 1 0 9 24 1 0 10 11 2 0 10 28 1 0 11 12 1 0 11 29 1 0 12 13 2 0 13 14 1 0 13 30 1 0 14 15 2 0 14 21 1 0 15 16 1 0 16 17 2 0 16 18 1 0 17 31 1 0 18 19 2 0 18 20 1 0 20 32 1 0 21 22 2 0 21 23 1 0 24 33 1 0 M CHG 2 21 1 23 -1 M END > Phyto_00060 > Aristolochic acid C $$$$ Phyto_00061 SciTegic07211614013D 104109 0 0 0 0 999 V2000 -2.4273 0.1550 -2.3853 C 0 0 -2.2975 1.0257 -1.1339 C 0 0 1 0 0 0 -3.5460 1.9020 -1.0107 C 0 0 -4.7887 1.0137 -0.9271 C 0 0 -4.6840 0.1086 0.3023 C 0 0 2 0 0 0 -4.6064 0.7221 1.1999 H 0 0 -3.4405 -0.7737 0.1781 C 0 0 1 0 0 0 -3.3338 -1.6805 1.4058 C 0 0 -4.5793 -2.5646 1.4962 C 0 0 2 0 0 0 -4.5035 -3.2107 2.3708 H 0 0 -4.6801 -3.3674 0.3183 O 0 0 -5.8230 -1.6823 1.6201 C 0 0 1 0 0 0 -6.7103 -2.3122 1.6845 H 0 0 -5.7222 -0.8796 2.7980 O 0 0 -5.9296 -0.7753 0.3925 C 0 0 -7.1733 0.1071 0.5167 C 0 0 -6.0377 -1.6347 -0.8688 C 0 0 -3.5541 -1.6386 -1.0789 C 0 0 -2.3249 -2.3360 -1.2900 O 0 0 -2.1937 0.1039 0.0795 C 0 0 2 0 0 0 -1.3104 -0.5274 -0.0168 H 0 0 -2.0736 0.9736 1.3364 C 0 0 -0.8388 1.8235 1.1977 C 0 0 -0.3964 2.2115 0.0378 C 0 0 -1.0639 1.8954 -1.2692 C 0 0 2 0 0 0 -1.4986 3.2206 -1.8983 C 0 0 -0.0494 1.2675 -2.2253 C 0 0 1.1757 2.2041 -2.3580 C 0 0 1.8378 2.3431 -0.9901 C 0 0 2 0 0 0 2.1748 0.9737 -0.4590 C 0 0 2.9561 0.1498 -1.1750 O 0 0 3.2391 -1.1539 -0.6017 C 0 0 1 0 0 0 2.3022 -1.6596 -0.3680 H 0 0 4.0345 -1.9916 -1.6064 C 0 0 2 0 0 0 4.9527 -1.4675 -1.8715 H 0 0 3.2479 -2.2031 -2.7805 O 0 0 4.3808 -3.3423 -0.9722 C 0 0 1 0 0 0 3.4632 -3.8879 -0.7523 H 0 0 5.1843 -4.1030 -1.8766 O 0 0 5.1566 -3.1005 0.3263 C 0 0 2 0 0 0 6.0976 -2.5990 0.1002 H 0 0 5.4220 -4.3514 0.9642 O 0 0 4.3180 -2.2198 1.2562 C 0 0 1 0 0 0 3.3952 -2.7392 1.5144 H 0 0 5.1108 -1.9238 2.5308 C 0 0 4.2868 -1.2000 3.4470 O 0 0 4.0049 -0.9927 0.5940 O 0 0 1.7417 0.6173 0.6112 O 0 0 0.8748 3.0388 -0.0209 C 0 0 2 0 0 0 0.6483 4.0431 -0.3789 H 0 0 1.5223 3.1003 1.3622 C 0 0 2.8164 3.9141 1.2715 C 0 0 2.4921 5.3335 0.8015 C 0 0 3.4757 3.9756 2.6507 C 0 0 3.7760 3.2571 0.2786 C 0 0 3.1176 3.1697 -1.1016 C 0 0 -2.0784 -0.8536 -2.1639 H 0 0 -3.4716 0.1183 -2.6956 H 0 0 -1.8245 0.5801 -3.1878 H 0 0 -3.4743 2.5117 -0.1100 H 0 0 -3.6217 2.5511 -1.8831 H 0 0 -5.6776 1.6389 -0.8437 H 0 0 -4.8582 0.4002 -1.8254 H 0 0 -2.4477 -2.3091 1.3174 H 0 0 -3.2569 -1.0682 2.3042 H 0 0 -5.4485 -3.9543 0.3069 H 0 0 -5.6513 -1.3895 3.6165 H 0 0 -7.2491 0.7534 -0.3578 H 0 0 -8.0607 -0.5227 0.5809 H 0 0 -7.0964 0.7191 1.4153 H 0 0 -5.7874 -2.6677 -0.6272 H 0 0 -7.0563 -1.5881 -1.2540 H 0 0 -5.3463 -1.2604 -1.6238 H 0 0 -4.3631 -2.3582 -0.9528 H 0 0 -3.7639 -1.0032 -1.9394 H 0 0 -2.3495 -2.9625 -2.0262 H 0 0 -2.9520 1.6124 1.4278 H 0 0 -1.9871 0.3378 2.2175 H 0 0 -0.3042 2.1198 2.0881 H 0 0 -0.6236 3.8500 -2.0608 H 0 0 -1.9886 3.0264 -2.8524 H 0 0 -2.1932 3.7295 -1.2301 H 0 0 0.2659 0.2994 -1.8362 H 0 0 -0.5080 1.1335 -3.2050 H 0 0 0.8655 3.1870 -2.7128 H 0 0 1.8858 1.7715 -3.0628 H 0 0 2.9878 -1.3883 -3.2317 H 0 0 4.7556 -4.2877 -2.7235 H 0 0 5.9503 -4.9607 0.4306 H 0 0 5.4262 -2.8614 2.9885 H 0 0 5.9887 -1.3274 2.2825 H 0 0 4.7256 -0.9778 4.2795 H 0 0 0.8390 3.5788 2.0639 H 0 0 1.7497 2.0904 1.7037 H 0 0 1.8143 5.8057 1.5126 H 0 0 3.4124 5.9139 0.7364 H 0 0 2.0185 5.2922 -0.1794 H 0 0 3.7042 2.9652 2.9896 H 0 0 4.3971 4.5547 2.5874 H 0 0 2.7957 4.4509 3.3576 H 0 0 4.6871 3.8513 0.2082 H 0 0 4.0240 2.2536 0.6244 H 0 0 3.8014 2.6907 -1.8023 H 0 0 2.8749 4.1722 -1.4541 H 0 0 1 2 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 20 1 0 2 25 1 0 2 3 1 0 3 4 1 0 3 60 1 0 3 61 1 0 4 5 1 0 4 62 1 0 4 63 1 0 5 15 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 18 1 0 7 20 1 0 8 9 1 0 8 64 1 0 8 65 1 0 9 10 1 0 9 11 1 0 9 12 1 0 11 66 1 0 12 13 1 0 12 14 1 0 12 15 1 0 14 67 1 0 15 16 1 0 15 17 1 0 16 68 1 0 16 69 1 0 16 70 1 0 17 71 1 0 17 72 1 0 17 73 1 0 18 19 1 0 18 74 1 0 18 75 1 0 19 76 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 77 1 0 22 78 1 0 23 24 2 0 23 79 1 0 24 49 1 0 24 25 1 0 25 26 1 0 25 27 1 0 26 80 1 0 26 81 1 0 26 82 1 0 27 28 1 0 27 83 1 0 27 84 1 0 28 29 1 0 28 85 1 0 28 86 1 0 29 56 1 0 29 30 1 0 29 49 1 0 30 31 1 0 30 48 2 0 31 32 1 0 32 33 1 0 32 47 1 0 32 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 36 87 1 0 37 38 1 0 37 39 1 0 37 40 1 0 39 88 1 0 40 41 1 0 40 42 1 0 40 43 1 0 42 89 1 0 43 44 1 0 43 45 1 0 43 47 1 0 45 46 1 0 45 90 1 0 45 91 1 0 46 92 1 0 49 50 1 0 49 51 1 0 51 52 1 0 51 93 1 0 51 94 1 0 52 53 1 0 52 54 1 0 52 55 1 0 53 95 1 0 53 96 1 0 53 97 1 0 54 98 1 0 54 99 1 0 54100 1 0 55 56 1 0 55101 1 0 55102 1 0 56103 1 0 56104 1 0 M END > Phyto_00061 > Arjunetin $$$$ Phyto_00062 SciTegic07211614013D 84 88 0 0 0 0 999 V2000 0.1006 -1.7866 -1.1302 C 0 0 0.3481 -0.8418 0.0617 C 0 0 1 0 0 0 1.1303 -1.6097 1.1171 C 0 0 2.5949 -1.8006 0.6917 C 0 0 3.1986 -0.4119 0.4900 C 0 0 2 0 0 0 2.8687 0.1890 1.3766 H 0 0 2.5453 0.2505 -0.7169 C 0 0 1 0 0 0 1.0538 0.4143 -0.4132 C 0 0 1 0 0 0 1.0195 1.1715 0.4039 H 0 0 0.3094 1.0292 -1.5948 C 0 0 -1.1672 1.0452 -1.3395 C 0 0 -1.7780 0.3743 -0.3923 C 0 0 -1.0397 -0.4584 0.6037 C 0 0 1 0 0 0 -1.8036 -1.6882 1.0630 C 0 0 -3.2946 -1.4070 1.2417 C 0 0 -3.9021 -0.8782 -0.0514 C 0 0 2 0 0 0 -3.2921 0.4641 -0.4191 C 0 0 1 0 0 0 -3.5706 0.6700 -1.4796 H 0 0 -3.7938 1.6203 0.4228 C 0 0 1 0 0 0 -3.4224 2.5631 -0.0051 H 0 0 -5.3238 1.6790 0.4399 C 0 0 -5.8736 0.3483 0.9473 C 0 0 -5.4228 -0.8008 0.0579 C 0 0 -5.7598 2.7942 1.4014 C 0 0 -5.8614 1.9911 -0.9539 C 0 0 -3.3420 1.5402 1.7741 O 0 0 -3.5971 -1.8599 -1.1703 C 0 0 -2.9625 -1.5000 -2.1335 O 0 0 -4.0327 -3.1269 -1.0889 O 0 0 -0.8061 0.4078 1.8543 C 0 0 3.1399 1.6585 -0.8949 C 0 0 4.6530 1.5598 -1.0723 C 0 0 2 0 0 0 4.9047 0.9554 -1.9399 H 0 0 5.2830 0.9699 0.1848 C 0 0 1 0 0 0 5.0947 1.6423 1.0287 H 0 0 4.7085 -0.4081 0.5149 C 0 0 2 0 0 0 5.3215 -1.4635 -0.4042 C 0 0 5.1698 -0.7377 1.9563 C 0 0 6.5978 -0.7412 2.0103 O 0 0 6.6984 0.8576 -0.0004 O 0 0 5.1796 2.8792 -1.2809 O 0 0 2.7747 -0.5267 -2.0066 C 0 0 -0.3683 -1.2315 -1.9427 H 0 0 1.0508 -2.1973 -1.4717 H 0 0 -0.5557 -2.5994 -0.8193 H 0 0 1.1328 -1.1028 2.0786 H 0 0 0.6833 -2.6017 1.2490 H 0 0 2.6455 -2.4001 -0.2072 H 0 0 3.1141 -2.3262 1.4967 H 0 0 0.4993 0.4913 -2.5213 H 0 0 0.6484 2.0648 -1.7312 H 0 0 -1.7872 1.6578 -1.9824 H 0 0 -1.6615 -2.5487 0.4218 H 0 0 -1.4064 -1.9806 2.0566 H 0 0 -3.7991 -2.3429 1.5124 H 0 0 -3.4485 -0.6964 2.0504 H 0 0 -5.5276 0.1785 1.9703 H 0 0 -6.9673 0.3928 0.9580 H 0 0 -5.8518 -0.7012 -0.9405 H 0 0 -5.7886 -1.7450 0.4821 H 0 0 -5.3555 3.7471 1.0599 H 0 0 -6.8482 2.8488 1.4248 H 0 0 -5.3853 2.5782 2.4020 H 0 0 -5.5444 1.2129 -1.6482 H 0 0 -6.9503 2.0290 -0.9232 H 0 0 -5.4735 2.9541 -1.2857 H 0 0 -3.6477 2.2664 2.3347 H 0 0 -3.8141 -3.7145 -1.8251 H 0 0 -1.7576 0.5878 2.3545 H 0 0 -0.1304 -0.1108 2.5344 H 0 0 -0.3647 1.3599 1.5595 H 0 0 2.6974 2.1216 -1.7765 H 0 0 2.9098 2.2550 -0.0130 H 0 0 4.9940 -1.2876 -1.4288 H 0 0 6.4086 -1.4013 -0.3546 H 0 0 4.9994 -2.4547 -0.0849 H 0 0 4.7821 0.0148 2.6429 H 0 0 4.7930 -1.7195 2.2428 H 0 0 6.9578 -0.9408 2.8853 H 0 0 7.1348 1.6939 -0.2134 H 0 0 6.1393 2.9059 -1.3969 H 0 0 2.1821 -0.0846 -2.8075 H 0 0 3.8312 -0.4867 -2.2719 H 0 0 2.4751 -1.5649 -1.8635 H 0 0 1 2 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 8 1 0 2 13 1 0 2 3 1 0 3 4 1 0 3 46 1 0 3 47 1 0 4 5 1 0 4 48 1 0 4 49 1 0 5 6 1 0 5 36 1 0 5 7 1 0 7 8 1 0 7 31 1 0 7 42 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 50 1 0 10 51 1 0 11 12 2 0 11 52 1 0 12 17 1 0 12 13 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 53 1 0 14 54 1 0 15 16 1 0 15 55 1 0 15 56 1 0 16 23 1 0 16 17 1 0 16 27 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 19 26 1 0 21 22 1 0 21 24 1 0 21 25 1 0 22 23 1 0 22 57 1 0 22 58 1 0 23 59 1 0 23 60 1 0 24 61 1 0 24 62 1 0 24 63 1 0 25 64 1 0 25 65 1 0 25 66 1 0 26 67 1 0 27 28 2 0 27 29 1 0 29 68 1 0 30 69 1 0 30 70 1 0 30 71 1 0 31 32 1 0 31 72 1 0 31 73 1 0 32 33 1 0 32 34 1 0 32 41 1 0 34 35 1 0 34 36 1 0 34 40 1 0 36 37 1 0 36 38 1 0 37 74 1 0 37 75 1 0 37 76 1 0 38 39 1 0 38 77 1 0 38 78 1 0 39 79 1 0 40 80 1 0 41 81 1 0 42 82 1 0 42 83 1 0 42 84 1 0 M END > Phyto_00062 > Arjungenin $$$$ Phyto_00063 SciTegic07211614013D 83 87 0 0 0 0 999 V2000 -0.3084 1.8070 -1.0040 C 0 0 -0.5473 0.8422 0.1710 C 0 0 1 0 0 0 -1.2794 1.6000 1.2697 C 0 0 -2.7497 1.8347 0.8905 C 0 0 -3.3897 0.4639 0.6766 C 0 0 2 0 0 0 -3.0460 -0.1635 1.5398 H 0 0 -2.7882 -0.1850 -0.5638 C 0 0 1 0 0 0 -1.2923 -0.3915 -0.3067 C 0 0 1 0 0 0 -1.2572 -1.1664 0.4918 H 0 0 -0.5913 -0.9948 -1.5199 C 0 0 0.8967 -0.9924 -1.3418 C 0 0 1.5490 -0.3599 -0.3959 C 0 0 0.8448 0.4134 0.6727 C 0 0 1 0 0 0 1.6265 1.6138 1.1785 C 0 0 3.1184 1.3136 1.3013 C 0 0 3.6907 0.8685 -0.0391 C 0 0 2 0 0 0 3.0611 -0.4388 -0.4861 C 0 0 1 0 0 0 3.3015 -0.5663 -1.5680 H 0 0 3.5821 -1.6592 0.2493 C 0 0 1 0 0 0 3.1956 -2.5643 -0.2411 H 0 0 5.1105 -1.7218 0.2220 C 0 0 5.6767 -0.4378 0.8240 C 0 0 5.2131 0.7780 0.0355 C 0 0 5.6121 -1.9164 -1.2066 C 0 0 5.5685 -2.9135 1.0761 C 0 0 3.1618 -1.6807 1.6133 O 0 0 3.3722 1.9293 -1.0796 C 0 0 2.7115 1.6443 -2.0502 O 0 0 3.8249 3.1829 -0.9203 O 0 0 0.6326 -0.5193 1.8740 C 0 0 -3.4217 -1.5737 -0.7559 C 0 0 -4.9374 -1.4389 -0.8800 C 0 0 2 0 0 0 -5.2034 -0.8095 -1.7264 H 0 0 -5.5146 -0.8634 0.4083 C 0 0 1 0 0 0 -5.3173 -1.5585 1.2315 H 0 0 -4.8984 0.4937 0.7499 C 0 0 -5.3066 0.8015 2.2122 C 0 0 -5.5150 1.5838 -0.1257 C 0 0 -6.9318 -0.7142 0.2701 O 0 0 -5.4998 -2.7415 -1.0994 O 0 0 -3.0368 0.6284 -1.8270 C 0 0 -1.2625 2.2127 -1.3408 H 0 0 0.3385 2.6219 -0.6793 H 0 0 0.1678 1.2698 -1.8242 H 0 0 -0.8051 2.5757 1.4184 H 0 0 -1.2639 1.0605 2.2147 H 0 0 -2.8109 2.4529 0.0053 H 0 0 -3.2338 2.3548 1.7200 H 0 0 -0.8346 -0.4632 -2.4377 H 0 0 -0.9224 -2.0362 -1.6398 H 0 0 1.4918 -1.5621 -2.0466 H 0 0 1.4693 2.5064 0.5863 H 0 0 1.2564 1.8526 2.1957 H 0 0 3.6359 2.2265 1.6211 H 0 0 3.2875 0.5492 2.0560 H 0 0 6.7695 -0.4868 0.8131 H 0 0 5.3472 -0.3489 1.8628 H 0 0 5.6251 0.7588 -0.9743 H 0 0 5.5903 1.6848 0.5285 H 0 0 6.7003 -1.9790 -1.2043 H 0 0 5.1961 -2.8372 -1.6155 H 0 0 5.2981 -1.0720 -1.8201 H 0 0 5.2032 -2.7915 2.0957 H 0 0 5.1699 -3.8366 0.6553 H 0 0 6.6576 -2.9581 1.0832 H 0 0 3.4361 -2.4719 2.0969 H 0 0 3.5966 3.8228 -1.6084 H 0 0 0.1905 -1.4556 1.5335 H 0 0 1.5918 -0.7224 2.3502 H 0 0 -0.0352 -0.0419 2.5912 H 0 0 -3.0194 -2.0238 -1.6637 H 0 0 -3.1759 -2.1992 0.1011 H 0 0 -4.8983 1.7679 2.5077 H 0 0 -6.3936 0.8278 2.2881 H 0 0 -4.9151 0.0253 2.8697 H 0 0 -5.3401 1.3488 -1.1756 H 0 0 -6.5876 1.6364 0.0610 H 0 0 -5.0572 2.5438 0.1129 H 0 0 -7.3943 -1.5352 0.0528 H 0 0 -6.4629 -2.7447 -1.1854 H 0 0 -2.4688 0.1999 -2.6527 H 0 0 -4.0996 0.6088 -2.0684 H 0 0 -2.7201 1.6585 -1.6640 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 8 1 0 2 13 1 0 2 3 1 0 3 4 1 0 3 45 1 0 3 46 1 0 4 5 1 0 4 47 1 0 4 48 1 0 5 6 1 0 5 36 1 0 5 7 1 0 7 8 1 0 7 31 1 0 7 41 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 49 1 0 10 50 1 0 11 12 2 0 11 51 1 0 12 17 1 0 12 13 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 52 1 0 14 53 1 0 15 16 1 0 15 54 1 0 15 55 1 0 16 23 1 0 16 17 1 0 16 27 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 19 26 1 0 21 22 1 0 21 24 1 0 21 25 1 0 22 23 1 0 22 56 1 0 22 57 1 0 23 58 1 0 23 59 1 0 24 60 1 0 24 61 1 0 24 62 1 0 25 63 1 0 25 64 1 0 25 65 1 0 26 66 1 0 27 28 2 0 27 29 1 0 29 67 1 0 30 68 1 0 30 69 1 0 30 70 1 0 31 32 1 0 31 71 1 0 31 72 1 0 32 33 1 0 32 34 1 0 32 40 1 0 34 35 1 0 34 36 1 0 34 39 1 0 36 37 1 0 36 38 1 0 37 73 1 0 37 74 1 0 37 75 1 0 38 76 1 0 38 77 1 0 38 78 1 0 39 79 1 0 40 80 1 0 41 81 1 0 41 82 1 0 41 83 1 0 M END > Phyto_00063 > Arjunic acid $$$$ Phyto_00064 SciTegic07211614013D 39 41 0 0 0 0 999 V2000 2.0446 -2.1991 0.8261 C 0 0 1.9537 -1.3828 -0.4639 C 0 0 2 0 0 0 1.9911 -2.0346 -1.3336 H 0 0 3.0961 -0.3392 -0.5066 C 0 0 2.5125 0.9722 0.0730 C 0 0 1.0361 0.6907 0.3588 C 0 0 2 0 0 0 0.9202 0.4520 1.4223 H 0 0 0.6791 -0.5361 -0.4936 C 0 0 2 0 0 0 0.5125 -0.2301 -1.5249 H 0 0 -0.5647 -1.2053 0.0381 C 0 0 1 0 0 0 -0.4627 -2.2924 0.1763 H 0 0 -1.4638 -0.5239 1.0173 C 0 0 2 0 0 0 -1.8261 -1.2772 1.7507 H 0 0 -1.9716 -0.7842 -0.3869 C 0 0 -2.1435 0.3347 -1.4019 C 0 0 -3.0050 -1.9239 -0.5392 C 0 0 -1.3733 0.7840 1.7050 C 0 0 -1.1023 2.0649 0.8968 C 0 0 0.0939 1.7740 -0.0074 C 0 0 0.2892 2.4983 -1.0927 C 0 0 1.1837 -2.8638 0.8968 H 0 0 2.9604 -2.7902 0.8182 H 0 0 2.0546 -1.5251 1.6826 H 0 0 3.4267 -0.1817 -1.5338 H 0 0 3.9408 -0.6780 0.0982 H 0 0 2.6293 1.7882 -0.6448 H 0 0 3.0295 1.2410 1.0024 H 0 0 -1.6529 0.0574 -2.3349 H 0 0 -3.2053 0.4994 -1.5846 H 0 0 -1.6954 1.2493 -1.0137 H 0 0 -3.1196 -2.4402 0.4139 H 0 0 -3.9646 -1.5059 -0.8436 H 0 0 -2.6596 -2.6290 -1.2953 H 0 0 -2.3204 0.9340 2.2571 H 0 0 -0.6106 0.7033 2.4964 H 0 0 -1.9771 2.3679 0.3160 H 0 0 -0.8586 2.8942 1.5796 H 0 0 1.1431 2.3043 -1.7249 H 0 0 -0.4047 3.2851 -1.3489 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 8 1 0 2 4 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 19 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 14 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 17 1 0 14 15 1 0 14 16 1 0 15 28 1 0 15 29 1 0 15 30 1 0 16 31 1 0 16 32 1 0 16 33 1 0 17 18 1 0 17 34 1 0 17 35 1 0 18 19 1 0 18 36 1 0 18 37 1 0 19 20 2 0 20 38 1 0 20 39 1 0 M END > Phyto_00064 > (+)-Aromadendrene $$$$ Phyto_00065 SciTegic07211614013D 42 45 0 0 0 0 999 V2000 1.7457 -3.4211 0.4529 C 0 0 0.7155 -2.2918 0.5164 C 0 0 2 0 0 0 0.8180 -1.7497 1.4565 H 0 0 -0.7024 -2.8734 0.4027 C 0 0 -1.7410 -1.7554 0.3658 C 0 0 -1.4526 -0.7689 -0.7754 C 0 0 1 0 0 0 -1.4642 -1.2895 -1.7330 H 0 0 -2.5092 0.3398 -0.7479 C 0 0 2 0 0 0 -2.5281 0.8564 -1.7075 H 0 0 -2.1283 1.3098 0.3496 C 0 0 -2.5240 2.4514 0.3515 O 0 0 -1.3257 0.8375 1.3262 O 0 0 -0.0091 0.3832 0.9068 C 0 0 1 0 0 0 0.3272 -0.4024 1.5834 H 0 0 -0.0643 -0.1655 -0.5193 C 0 0 1 0 0 0 0.9205 -1.3434 -0.6484 C 0 0 1 0 0 0 0.6469 -1.8908 -1.5504 H 0 0 2.3408 -0.8422 -0.8403 C 0 0 2.7120 0.0484 0.3632 C 0 0 2.0249 1.4025 0.1323 C 0 0 2 0 0 0 0.8868 1.4925 0.9871 O 0 0 1.5837 1.4585 -1.2317 O 0 0 0.2591 0.8520 -1.4521 O 0 0 2.9987 2.5436 0.4327 C 0 0 -3.8850 -0.2618 -0.4542 C 0 0 2.7499 -3.0001 0.5034 H 0 0 1.5935 -4.0994 1.2924 H 0 0 1.6278 -3.9683 -0.4824 H 0 0 -0.7766 -3.4631 -0.5110 H 0 0 -0.8969 -3.5163 1.2612 H 0 0 -2.7298 -2.1906 0.2207 H 0 0 -1.7225 -1.2187 1.3143 H 0 0 2.4027 -0.2600 -1.7596 H 0 0 3.0242 -1.6897 -0.8933 H 0 0 3.7929 0.1812 0.4103 H 0 0 2.3492 -0.4019 1.2872 H 0 0 3.3248 2.4793 1.4708 H 0 0 3.8641 2.4655 -0.2254 H 0 0 2.5011 3.4991 0.2667 H 0 0 -3.8634 -0.7628 0.5136 H 0 0 -4.6321 0.5317 -0.4359 H 0 0 -4.1396 -0.9828 -1.2310 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 16 1 0 2 4 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 15 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 25 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 21 1 0 13 15 1 0 15 23 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 20 1 0 19 35 1 0 19 36 1 0 20 21 1 0 20 22 1 0 20 24 1 0 22 23 1 0 24 37 1 0 24 38 1 0 24 39 1 0 25 40 1 0 25 41 1 0 25 42 1 0 M END > Phyto_00065 > Artemisinin $$$$ Phyto_00066 SciTegic07211614013D 44 49 0 0 0 0 999 V2000 -0.6278 -0.3890 0.8771 C 0 0 -0.5247 -0.0958 -0.6385 C 0 0 2 0 0 0 -0.5081 -0.9828 -1.2718 H 0 0 0.7718 0.7721 -0.7154 C 0 0 1 0 0 0 1.3695 0.5618 -1.6023 H 0 0 0.2568 2.2223 -0.6743 C 0 0 -1.1626 2.1681 -0.4586 O 0 0 -1.6248 0.9224 -1.0193 C 0 0 2 0 0 0 -1.7141 1.0009 -2.1028 H 0 0 -2.9448 0.5263 -0.4094 C 0 0 -3.8672 -0.1788 -1.1596 C 0 0 -5.0814 -0.5440 -0.6010 C 0 0 -5.3692 -0.1988 0.7171 C 0 0 -4.4401 0.5083 1.4629 C 0 0 -3.2306 0.8692 0.8991 C 0 0 -6.6124 -0.6681 1.0295 O 0 0 -7.2467 -0.9462 -0.2328 C 0 0 -6.1442 -1.2296 -1.1145 O 0 0 1.5071 0.4644 0.6020 C 0 0 1 0 0 0 1.5733 1.3676 1.2086 H 0 0 0.7454 -0.5434 1.2925 O 0 0 2.8892 -0.0586 0.3066 C 0 0 3.9794 0.7871 0.3918 C 0 0 5.2516 0.3072 0.1257 C 0 0 5.4271 -1.0256 -0.2381 C 0 0 4.3292 -1.8660 -0.3270 C 0 0 3.0635 -1.3817 -0.0546 C 0 0 6.7570 -1.2485 -0.4501 O 0 0 7.4369 -0.1482 0.1826 C 0 0 6.4716 0.9194 0.1416 O 0 0 -1.0934 0.4476 1.3980 H 0 0 -1.1884 -1.3073 1.0521 H 0 0 0.4688 2.7176 -1.6218 H 0 0 0.7349 2.7641 0.1418 H 0 0 -3.6396 -0.4491 -2.1801 H 0 0 -4.6606 0.7774 2.4853 H 0 0 -2.5075 1.4204 1.4819 H 0 0 -7.8025 -0.0760 -0.5821 H 0 0 -7.9042 -1.8117 -0.1512 H 0 0 3.8399 1.8213 0.6698 H 0 0 4.4624 -2.9000 -0.6088 H 0 0 2.2088 -2.0382 -0.1244 H 0 0 7.6901 -0.3962 1.2134 H 0 0 8.3315 0.1227 -0.3780 H 0 0 1 21 1 0 1 2 1 0 1 31 1 0 1 32 1 0 2 3 1 0 2 8 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 19 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 35 1 0 12 18 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 14 36 1 0 15 37 1 0 16 17 1 0 17 18 1 0 17 38 1 0 17 39 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 27 1 0 22 23 2 0 23 24 1 0 23 40 1 0 24 30 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 26 41 1 0 27 42 1 0 28 29 1 0 29 30 1 0 29 43 1 0 29 44 1 0 M END > Phyto_00066 > (-)-Asarinin $$$$ Phyto_00067 SciTegic07211614013D 31 31 0 0 0 0 999 V2000 4.8282 -0.5015 0.0008 C 0 0 3.3327 -0.6873 0.0005 C 0 0 2.5328 0.3710 0.0002 C 0 0 1.0672 0.1889 -0.0001 C 0 0 0.5214 -1.0960 -0.0002 C 0 0 -0.8507 -1.2619 0.0000 C 0 0 -1.6891 -0.1495 0.0006 C 0 0 -1.1520 1.1285 -0.0050 C 0 0 0.2211 1.3043 0.0001 C 0 0 0.7469 2.5574 0.0001 O 0 0 -0.1762 3.6483 0.0003 C 0 0 -3.0381 -0.3176 0.0012 O 0 0 -3.8393 0.8656 0.0019 C 0 0 -1.3835 -2.5139 -0.0001 O 0 0 -0.4659 -3.6094 -0.0008 C 0 0 5.1256 0.0532 -0.8891 H 0 0 5.1251 0.0533 0.8909 H 0 0 5.3154 -1.4765 0.0010 H 0 0 2.9121 -1.6821 0.0004 H 0 0 2.9533 1.3657 0.0003 H 0 0 1.1705 -1.9592 0.0000 H 0 0 -1.8057 1.9882 -0.0093 H 0 0 0.3736 4.5895 0.0004 H 0 0 -0.8032 3.5938 -0.8896 H 0 0 -0.8030 3.5937 0.8904 H 0 0 -3.6180 1.4548 -0.8881 H 0 0 -3.6172 1.4543 0.8919 H 0 0 -4.8940 0.5902 0.0023 H 0 0 0.1609 -3.5578 -0.8910 H 0 0 0.1617 -3.5582 0.8889 H 0 0 -1.0205 -4.5478 -0.0008 H 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 20 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 21 1 0 6 7 2 0 6 14 1 0 7 8 1 0 7 12 1 0 8 9 2 0 8 22 1 0 9 10 1 0 10 11 1 0 11 23 1 0 11 24 1 0 11 25 1 0 12 13 1 0 13 26 1 0 13 27 1 0 13 28 1 0 14 15 1 0 15 29 1 0 15 30 1 0 15 31 1 0 M END > Phyto_00067 > a-Asarone $$$$ Phyto_00068 SciTegic07211614013D 31 31 0 0 0 0 999 V2000 3.1211 1.0690 1.1237 C 0 0 3.5215 0.0361 0.1021 C 0 0 2.5916 -0.6775 -0.5192 C 0 0 1.1632 -0.3544 -0.3291 C 0 0 0.7408 0.9761 -0.3259 C 0 0 -0.5971 1.2740 -0.1481 C 0 0 -1.5239 0.2490 0.0273 C 0 0 -1.1087 -1.0736 0.0305 C 0 0 0.2285 -1.3816 -0.1520 C 0 0 0.6341 -2.6787 -0.1542 O 0 0 -0.3743 -3.6740 0.0320 C 0 0 -2.8388 0.5469 0.2014 O 0 0 -3.7354 -0.5521 0.3756 C 0 0 -1.0096 2.5706 -0.1448 O 0 0 -0.0063 3.5711 -0.3300 C 0 0 4.0146 1.4851 1.5891 H 0 0 2.5615 1.8662 0.6344 H 0 0 2.4976 0.6029 1.8867 H 0 0 4.5654 -0.1233 -0.1242 H 0 0 2.8793 -1.4947 -1.1640 H 0 0 1.4585 1.7716 -0.4618 H 0 0 -1.8300 -1.8649 0.1716 H 0 0 0.0830 -4.6632 0.0092 H 0 0 -0.8621 -3.5213 0.9947 H 0 0 -1.1128 -3.5967 -0.7660 H 0 0 -3.4448 -1.1217 1.2584 H 0 0 -3.6949 -1.1968 -0.5023 H 0 0 -4.7505 -0.1761 0.5038 H 0 0 0.4825 3.4217 -1.2928 H 0 0 -0.4685 4.5580 -0.3065 H 0 0 0.7326 3.4968 0.4679 H 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 20 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 21 1 0 6 7 2 0 6 14 1 0 7 8 1 0 7 12 1 0 8 9 2 0 8 22 1 0 9 10 1 0 10 11 1 0 11 23 1 0 11 24 1 0 11 25 1 0 12 13 1 0 13 26 1 0 13 27 1 0 13 28 1 0 14 15 1 0 15 29 1 0 15 30 1 0 15 31 1 0 M END > Phyto_00068 > beta-Asarone $$$$ Phyto_00069 SciTegic07211614013D 26 26 0 0 0 0 999 V2000 -2.6814 -2.1772 0.0017 C 0 0 -2.4869 -0.7615 0.0037 O 0 0 -1.2054 -0.3158 0.0033 C 0 0 -0.1568 -1.2189 0.0011 C 0 0 1.1530 -0.7641 -0.0002 C 0 0 1.4231 0.6060 0.0011 C 0 0 0.3886 1.5161 0.0043 C 0 0 -0.9392 1.0645 -0.0007 C 0 0 -2.0435 2.0267 -0.0044 C 0 0 -3.1913 1.6330 -0.0041 O 0 0 2.7116 1.0434 -0.0002 O 0 0 2.9165 2.4576 0.0014 C 0 0 2.1774 -1.6547 -0.0024 O 0 0 1.8316 -3.0413 -0.0033 C 0 0 -2.2211 -2.6084 0.8906 H 0 0 -2.2226 -2.6057 -0.8893 H 0 0 -3.7490 -2.3972 0.0022 H 0 0 -0.3590 -2.2798 0.0000 H 0 0 0.5998 2.5752 0.0057 H 0 0 -1.8362 3.0866 -0.0075 H 0 0 3.9857 2.6698 0.0001 H 0 0 2.4588 2.8920 -0.8874 H 0 0 2.4614 2.8897 0.8926 H 0 0 1.2439 -3.2686 -0.8927 H 0 0 2.7408 -3.6425 -0.0050 H 0 0 1.2463 -3.2703 0.8873 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 18 1 0 5 6 2 0 5 13 1 0 6 7 1 0 6 11 1 0 7 8 2 0 7 19 1 0 8 9 1 0 9 10 2 0 9 20 1 0 11 12 1 0 12 21 1 0 12 22 1 0 12 23 1 0 13 14 1 0 14 24 1 0 14 25 1 0 14 26 1 0 M END > Phyto_00069 > Asarylaldehyde $$$$ Phyto_00070 SciTegic07211614013D 28 29 0 0 0 0 999 V2000 -2.7797 1.2749 -0.2604 C 0 0 -2.2182 -0.0022 0.3677 C 0 0 -2.8171 -1.2222 -0.3351 C 0 0 -0.6962 -0.0203 0.2124 C 0 0 -0.0971 -1.3414 0.7177 C 0 0 1.4192 -1.3273 0.5064 C 0 0 1.8331 0.0031 -0.1402 C 0 0 1.0349 0.1496 -1.4300 C 0 0 -0.2839 0.1374 -1.2462 C 0 0 1.3860 1.0709 0.7774 O 0 0 -0.0786 1.0470 0.9577 O 0 0 3.3427 0.0597 -0.3831 C 0 0 -2.5222 1.3028 -1.3191 H 0 0 -3.8640 1.2878 -0.1497 H 0 0 -2.3530 2.1440 0.2403 H 0 0 -2.4757 -0.0301 1.4265 H 0 0 -2.4170 -2.1320 0.1123 H 0 0 -3.9014 -1.2093 -0.2245 H 0 0 -2.5596 -1.1943 -1.3939 H 0 0 -0.5334 -2.1733 0.1649 H 0 0 -0.3149 -1.4566 1.7795 H 0 0 1.9211 -1.4358 1.4678 H 0 0 1.7027 -2.1526 -0.1468 H 0 0 1.4952 0.2529 -2.4015 H 0 0 -0.9942 0.2304 -2.0544 H 0 0 3.6345 -0.7535 -1.0477 H 0 0 3.6014 1.0142 -0.8415 H 0 0 3.8676 -0.0413 0.5668 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 4 1 0 2 16 1 0 3 17 1 0 3 18 1 0 3 19 1 0 4 9 1 0 4 11 1 0 4 5 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 22 1 0 6 23 1 0 7 8 1 0 7 10 1 0 7 12 1 0 8 9 2 0 8 24 1 0 9 25 1 0 10 11 1 0 12 26 1 0 12 27 1 0 12 28 1 0 M END > Phyto_00070 > Ascaridole $$$$ Phyto_00071 SciTegic07211614013D 83 87 0 0 0 0 999 V2000 -5.7038 -2.9966 -1.5422 C 0 0 -5.3510 -1.8737 -0.5659 C 0 0 2 0 0 0 -5.7151 -2.1275 0.4271 H 0 0 -5.9888 -0.5646 -1.0352 C 0 0 -5.6519 0.5408 -0.0346 C 0 0 -4.1376 0.7247 0.0716 C 0 0 2 0 0 0 -3.5683 1.2167 -1.2555 C 0 0 -2.0848 1.5558 -1.1214 C 0 0 -1.2664 0.3806 -0.6073 C 0 0 2 0 0 0 -1.9603 -0.3725 0.4881 C 0 0 -1.3271 -0.8733 1.5162 C 0 0 0.1500 -0.7662 1.7491 C 0 0 0.8583 -0.3444 0.4642 C 0 0 1 0 0 0 0.7939 -1.2041 -0.2379 H 0 0 0.1316 0.8388 -0.1584 C 0 0 1 0 0 0 0.8889 1.4426 -1.3313 C 0 0 2.3551 1.7154 -0.9653 C 0 0 2.9857 0.3750 -0.5864 C 0 0 2 0 0 0 2.6621 -0.3445 -1.3802 H 0 0 2.3541 -0.1274 0.7072 C 0 0 2 0 0 0 2.9723 -1.4941 1.0527 C 0 0 4.4823 -1.3420 1.2175 C 0 0 2 0 0 0 4.7257 -0.6414 2.0122 H 0 0 5.1114 -0.8947 -0.0954 C 0 0 1 0 0 0 4.9716 -1.6804 -0.8465 H 0 0 4.4959 0.4026 -0.6228 C 0 0 2 0 0 0 5.0857 1.6004 0.1206 C 0 0 4.9374 0.5234 -2.1022 C 0 0 6.3644 0.5523 -2.1727 O 0 0 6.5167 -0.7027 0.0922 O 0 0 5.0340 -2.6217 1.5806 O 0 0 2.6032 0.8123 1.8802 C 0 0 -0.0853 1.9390 0.8975 C 0 0 -3.4608 -0.5897 0.4541 C 0 0 2 0 0 0 -3.7974 -0.8787 1.4612 H 0 0 -3.8276 -1.6969 -0.5271 C 0 0 1 0 0 0 -3.4901 -1.4411 -1.5300 H 0 0 -3.1925 -3.0189 -0.0897 C 0 0 -1.0794 -0.5900 -1.7806 C 0 0 -3.8765 1.7490 1.1524 C 0 0 -3.2187 1.4509 2.1210 O 0 0 -4.3754 2.9896 1.0359 O 0 0 -5.2366 -3.9246 -1.2127 H 0 0 -6.7857 -3.1252 -1.5725 H 0 0 -5.3404 -2.7403 -2.5374 H 0 0 -5.6069 -0.3025 -2.0198 H 0 0 -7.0709 -0.6911 -1.0885 H 0 0 -6.1071 1.4759 -0.3607 H 0 0 -6.0530 0.2746 0.9446 H 0 0 -3.7129 0.4574 -2.0223 H 0 0 -4.1144 2.1195 -1.5581 H 0 0 -1.7155 1.8095 -2.1357 H 0 0 -1.9781 2.4543 -0.5253 H 0 0 -1.9182 -1.4084 2.2495 H 0 0 0.5275 -1.7508 2.0558 H 0 0 0.3232 -0.0730 2.5664 H 0 0 0.8912 0.7916 -2.2040 H 0 0 0.4242 2.3927 -1.6128 H 0 0 2.8496 2.1325 -1.8441 H 0 0 2.4074 2.4321 -0.1569 H 0 0 2.7572 -2.1951 0.2478 H 0 0 2.5384 -1.8550 1.9830 H 0 0 4.8381 1.5286 1.1796 H 0 0 6.1690 1.6052 0.0002 H 0 0 4.6707 2.5218 -0.2880 H 0 0 4.5631 -0.3324 -2.6641 H 0 0 4.5339 1.4421 -2.5279 H 0 0 6.7123 0.6270 -3.0718 H 0 0 6.9792 -1.4835 0.4260 H 0 0 5.9932 -2.6161 1.7027 H 0 0 2.3297 1.8284 1.5961 H 0 0 1.9998 0.4982 2.7319 H 0 0 3.6584 0.7825 2.1518 H 0 0 -0.7304 2.7153 0.4861 H 0 0 -0.5548 1.5070 1.7812 H 0 0 0.8759 2.3734 1.1724 H 0 0 -3.5558 -3.2858 0.9027 H 0 0 -3.4611 -3.8029 -0.7978 H 0 0 -2.1084 -2.9098 -0.0625 H 0 0 -0.5811 -1.4934 -1.4289 H 0 0 -2.0532 -0.8503 -2.1955 H 0 0 -0.4712 -0.1159 -2.5509 H 0 0 -4.1819 3.6097 1.7522 H 0 0 1 2 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 3 1 0 2 36 1 0 2 4 1 0 4 5 1 0 4 46 1 0 4 47 1 0 5 6 1 0 5 48 1 0 5 49 1 0 6 34 1 0 6 7 1 0 6 40 1 0 7 8 1 0 7 50 1 0 7 51 1 0 8 9 1 0 8 52 1 0 8 53 1 0 9 15 1 0 9 10 1 0 9 39 1 0 10 11 2 0 10 34 1 0 11 12 1 0 11 54 1 0 12 13 1 0 12 55 1 0 12 56 1 0 13 14 1 0 13 20 1 0 13 15 1 0 15 16 1 0 15 33 1 0 16 17 1 0 16 57 1 0 16 58 1 0 17 18 1 0 17 59 1 0 17 60 1 0 18 19 1 0 18 26 1 0 18 20 1 0 20 21 1 0 20 32 1 0 21 22 1 0 21 61 1 0 21 62 1 0 22 23 1 0 22 24 1 0 22 31 1 0 24 25 1 0 24 26 1 0 24 30 1 0 26 27 1 0 26 28 1 0 27 63 1 0 27 64 1 0 27 65 1 0 28 29 1 0 28 66 1 0 28 67 1 0 29 68 1 0 30 69 1 0 31 70 1 0 32 71 1 0 32 72 1 0 32 73 1 0 33 74 1 0 33 75 1 0 33 76 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 77 1 0 38 78 1 0 38 79 1 0 39 80 1 0 39 81 1 0 39 82 1 0 40 41 2 0 40 42 1 0 42 83 1 0 M END > Phyto_00071 > Asiatic acid $$$$ Phyto_00072 SciTegic07211614013D 56 58 0 0 0 0 999 V2000 1.4877 -1.0955 1.7886 O 0 0 1.6226 -0.5169 0.7302 C 0 0 0.4465 -0.0724 -0.0147 C 0 0 -0.8446 -0.3082 0.4936 C 0 0 -1.0028 -0.9499 1.6778 O 0 0 -1.9508 0.1119 -0.2206 C 0 0 -3.3346 -0.1438 0.3188 C 0 0 2 0 0 0 -3.2691 -0.4211 1.3709 H 0 0 -3.9876 -1.2820 -0.4696 C 0 0 1 0 0 0 -4.0165 -1.0224 -1.5278 H 0 0 -3.2315 -2.4815 -0.2915 O 0 0 -5.4147 -1.4955 0.0443 C 0 0 2 0 0 0 -5.3837 -1.8034 1.0894 H 0 0 -6.0583 -2.5071 -0.7332 O 0 0 -6.1922 -0.1816 -0.0799 C 0 0 1 0 0 0 -6.2667 0.0997 -1.1304 H 0 0 -7.5032 -0.3492 0.4636 O 0 0 -5.4541 0.9142 0.6934 C 0 0 2 0 0 0 -5.4165 0.6507 1.7504 H 0 0 -6.1924 2.2436 0.5246 C 0 0 -5.5712 3.2402 1.3388 O 0 0 -4.1241 1.0400 0.1861 O 0 0 -1.7912 0.7742 -1.4313 C 0 0 -2.8830 1.1872 -2.1226 O 0 0 -0.5205 1.0159 -1.9392 C 0 0 0.5977 0.5991 -1.2427 C 0 0 1.8368 0.8366 -1.7402 O 0 0 3.0029 -0.2569 0.1841 C 0 0 4.0478 -0.8192 1.1501 C 0 0 5.4281 -0.5592 0.6040 C 0 0 6.0906 0.6090 0.9317 C 0 0 7.3598 0.8496 0.4305 C 0 0 8.0131 1.9982 0.7522 O 0 0 7.9647 -0.0868 -0.4024 C 0 0 9.2104 0.1446 -0.8965 O 0 0 7.2951 -1.2557 -0.7269 C 0 0 6.0313 -1.4921 -0.2189 C 0 0 -1.0700 -1.9113 1.5982 H 0 0 -3.5916 -3.2467 -0.7603 H 0 0 -6.9694 -2.6891 -0.4652 H 0 0 -8.0269 -1.0328 0.0237 H 0 0 -6.1524 2.5513 -0.5203 H 0 0 -7.2323 2.1227 0.8282 H 0 0 -5.9882 4.1108 1.2816 H 0 0 -3.1767 2.0805 -1.8969 H 0 0 -0.4066 1.5309 -2.8817 H 0 0 2.2190 1.6789 -1.4583 H 0 0 3.1071 -0.7419 -0.7864 H 0 0 3.1528 0.8169 0.0716 H 0 0 3.9436 -0.3342 2.1206 H 0 0 3.8978 -1.8930 1.2626 H 0 0 5.6188 1.3343 1.5780 H 0 0 8.5558 1.9318 1.5498 H 0 0 9.9242 -0.1869 -0.3346 H 0 0 7.7623 -1.9841 -1.3731 H 0 0 5.5124 -2.4058 -0.4687 H 0 0 1 2 2 0 2 3 1 0 2 28 1 0 3 26 1 0 3 4 2 0 4 5 1 0 4 6 1 0 5 38 1 0 6 7 1 0 6 23 2 0 7 8 1 0 7 22 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 11 39 1 0 12 13 1 0 12 14 1 0 12 15 1 0 14 40 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 41 1 0 18 19 1 0 18 20 1 0 18 22 1 0 20 21 1 0 20 42 1 0 20 43 1 0 21 44 1 0 23 24 1 0 23 25 1 0 24 45 1 0 25 26 2 0 25 46 1 0 26 27 1 0 27 47 1 0 28 29 1 0 28 48 1 0 28 49 1 0 29 30 1 0 29 50 1 0 29 51 1 0 30 37 1 0 30 31 2 0 31 32 1 0 31 52 1 0 32 33 1 0 32 34 2 0 33 53 1 0 34 35 1 0 34 36 1 0 35 54 1 0 36 37 2 0 36 55 1 0 37 56 1 0 M END > Phyto_00072 > Aspalathin $$$$ Phyto_00073 SciTegic07211614013D 17 16 0 0 0 0 999 V2000 0.5614 0.5888 -0.4003 C 0 0 -0.4477 -0.2913 0.3400 C 0 0 1 0 0 0 -0.2705 -0.2234 1.4133 H 0 0 -1.8459 0.1785 0.0309 C 0 0 -2.5098 -0.4025 -0.7946 O 0 0 -2.3536 1.2424 0.6728 O 0 0 -0.2926 -1.6860 -0.0945 N 0 0 1.9598 0.1986 0.0038 C 0 0 2.1323 -0.6955 0.8050 O 0 0 3.0188 0.8394 -0.5293 N 0 0 0.3878 1.6342 -0.1450 H 0 0 0.4424 0.4527 -1.4752 H 0 0 -3.2546 1.5063 0.4408 H 0 0 -0.9035 -2.2971 0.4264 H 0 0 -0.4520 -1.7754 -1.0869 H 0 0 3.9190 0.5855 -0.2723 H 0 0 2.8808 1.5544 -1.1701 H 0 0 1 2 1 0 1 8 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 4 1 0 2 7 1 0 4 5 2 0 4 6 1 0 6 13 1 0 7 14 1 0 7 15 1 0 8 9 2 0 8 10 1 0 10 16 1 0 10 17 1 0 M END > Phyto_00073 > L-Asparagine $$$$ Phyto_00074 SciTegic07211614013D 16 15 0 0 0 0 999 V2000 0.5224 0.5788 -0.4165 C 0 0 -0.4790 -0.2877 0.3499 C 0 0 1 0 0 0 -0.3004 -0.1887 1.4206 H 0 0 -1.8811 0.1633 0.0307 C 0 0 -2.5422 -0.4451 -0.7771 O 0 0 -2.3954 1.2410 0.6438 O 0 0 -0.3145 -1.6927 -0.0461 N 0 0 1.9243 0.2099 -0.0045 C 0 0 2.1040 -0.6570 0.8177 O 0 0 2.9735 0.8407 -0.5550 O 0 0 0.3417 1.6295 -0.1899 H 0 0 0.4025 0.4121 -1.4869 H 0 0 -3.2986 1.4918 0.4063 H 0 0 -0.4750 -1.8108 -1.0353 H 0 0 0.5966 -2.0380 0.2161 H 0 0 3.8534 0.5669 -0.2621 H 0 0 1 2 1 0 1 8 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 4 1 0 2 7 1 0 4 5 2 0 4 6 1 0 6 13 1 0 7 14 1 0 7 15 1 0 8 9 2 0 8 10 1 0 10 16 1 0 M END > Phyto_00074 > L-Aspartic acid $$$$ Phyto_00075 SciTegic07211614013D 54 57 0 0 0 0 999 V2000 -1.6983 3.7370 -2.1879 C 0 0 -1.7598 2.7881 -0.9892 C 0 0 1 0 0 0 -0.8992 2.9621 -0.3434 H 0 0 -3.0483 3.0419 -0.2024 C 0 0 1 0 0 0 -3.9082 2.9075 -0.8585 H 0 0 -3.1314 2.0483 0.9604 C 0 0 2 0 0 0 -2.2983 2.2155 1.6431 H 0 0 -3.0606 0.6225 0.4052 C 0 0 2 0 0 0 -3.0634 -0.0901 1.2300 H 0 0 -1.7717 0.4621 -0.4051 C 0 0 1 0 0 0 -1.7364 -0.5376 -0.8382 H 0 0 -1.7437 1.4357 -1.4507 O 0 0 -0.6436 0.6503 0.4517 O 0 0 0.5910 0.1931 -0.1040 C 0 0 2 0 0 0 0.5030 0.1129 -1.1875 H 0 0 0.9604 -1.1719 0.4949 C 0 0 2 0 0 0 1.0340 -1.0857 1.5790 H 0 0 2.2156 -1.5964 -0.0363 O 0 0 3.2715 -0.7524 0.0390 C 0 0 4.5603 -1.2516 -0.0208 C 0 0 5.6477 -0.3899 0.0508 C 0 0 5.4591 0.9802 0.1811 C 0 0 4.1785 1.5007 0.2440 C 0 0 3.0762 0.6345 0.1774 C 0 0 1.7076 1.1574 0.2540 C 0 0 1.4800 2.3037 0.5819 O 0 0 3.9901 2.8378 0.3689 O 0 0 6.9069 -0.8917 -0.0077 O 0 0 -0.1022 -2.1804 0.1415 C 0 0 -1.1301 -2.4389 1.0290 C 0 0 -2.1079 -3.3659 0.7056 C 0 0 -2.0523 -4.0348 -0.5133 C 0 0 -1.0192 -3.7710 -1.3983 C 0 0 -0.0500 -2.8409 -1.0719 C 0 0 -3.0094 -4.9458 -0.8350 O 0 0 -3.1196 -3.6217 1.5778 O 0 0 -4.1884 0.3822 -0.4389 O 0 0 -4.3651 2.2309 1.6580 O 0 0 -3.0410 4.3767 0.3080 O 0 0 -2.5592 3.5632 -2.8334 H 0 0 -1.7107 4.7685 -1.8357 H 0 0 -0.7813 3.5554 -2.7484 H 0 0 4.7216 -2.3146 -0.1230 H 0 0 6.3127 1.6398 0.2330 H 0 0 3.9250 3.3063 -0.4745 H 0 0 7.2641 -0.9543 -0.9041 H 0 0 -1.1712 -1.9181 1.9743 H 0 0 -0.9737 -4.2888 -2.3450 H 0 0 0.7522 -2.6329 -1.7645 H 0 0 -3.7691 -4.5703 -1.3008 H 0 0 -3.8949 -3.0565 1.4575 H 0 0 -4.2058 -0.5022 -0.8297 H 0 0 -4.4848 1.6330 2.4085 H 0 0 -2.9854 5.0587 -0.3752 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 39 1 0 6 7 1 0 6 8 1 0 6 38 1 0 8 9 1 0 8 10 1 0 8 37 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 25 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 29 1 0 18 19 1 0 19 24 1 0 19 20 2 0 20 21 1 0 20 43 1 0 21 22 2 0 21 28 1 0 22 23 1 0 22 44 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 27 45 1 0 28 46 1 0 29 34 1 0 29 30 2 0 30 31 1 0 30 47 1 0 31 32 2 0 31 36 1 0 32 33 1 0 32 35 1 0 33 34 2 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 37 52 1 0 38 53 1 0 39 54 1 0 M END > Phyto_00075 > Astilbin $$$$ Phyto_00076 SciTegic07211614013D 38 38 0 0 0 0 999 V2000 4.8146 -0.9647 0.2977 C 0 0 4.5796 0.4871 -0.0312 C 0 0 5.7489 1.4285 -0.1634 C 0 0 3.3390 0.9380 -0.2049 C 0 0 2.2003 0.0114 -0.1143 C 0 0 0.8248 0.5275 -0.1838 C 0 0 -0.2051 -0.2944 0.0071 C 0 0 -1.6147 0.2324 -0.0741 C 0 0 1 0 0 0 -1.5947 1.3010 -0.2883 H 0 0 -2.3747 -0.5001 -1.1820 C 0 0 -3.8389 -0.1813 -1.1023 C 0 0 -4.4145 0.3286 -0.0611 C 0 0 -3.6962 0.6821 1.2082 C 0 0 -2.3361 -0.0178 1.2563 C 0 0 -5.8983 0.5837 -0.1279 C 0 0 0.0387 -1.7515 0.3043 C 0 0 2.3963 -1.1823 0.0181 O 0 0 4.2056 -1.2458 1.1568 H 0 0 4.5404 -1.5803 -0.5591 H 0 0 5.8678 -1.1181 0.5331 H 0 0 5.9694 1.8726 0.8073 H 0 0 6.6205 0.8779 -0.5174 H 0 0 5.5026 2.2159 -0.8757 H 0 0 3.1687 1.9841 -0.4122 H 0 0 0.6502 1.5733 -0.3896 H 0 0 -1.9890 -0.1874 -2.1523 H 0 0 -2.2342 -1.5749 -1.0667 H 0 0 -4.4504 -0.3899 -1.9677 H 0 0 -3.5493 1.7612 1.2517 H 0 0 -4.2953 0.3663 2.0623 H 0 0 -2.4797 -1.0888 1.3995 H 0 0 -1.7439 0.3884 2.0763 H 0 0 -6.2757 0.2792 -1.1040 H 0 0 -6.4009 0.0104 0.6511 H 0 0 -6.0914 1.6461 0.0211 H 0 0 -0.9119 -2.2453 0.5059 H 0 0 0.6867 -1.8410 1.1762 H 0 0 0.5177 -2.2223 -0.5542 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 4 2 0 3 21 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 17 2 0 6 7 2 0 6 25 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 14 1 0 8 10 1 0 10 11 1 0 10 26 1 0 10 27 1 0 11 12 2 0 11 28 1 0 12 13 1 0 12 15 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 31 1 0 14 32 1 0 15 33 1 0 15 34 1 0 15 35 1 0 16 36 1 0 16 37 1 0 16 38 1 0 M END > Phyto_00076 > a-Atlantone $$$$ Phyto_00077 SciTegic07211614013D 35 37 0 0 0 0 999 V2000 3.0800 -2.1953 0.1077 C 0 0 2.5306 -0.7955 0.0083 C 0 0 1.2380 -0.4480 0.0384 C 0 0 -0.0119 -1.2858 0.1485 C 0 0 -1.1443 -0.4659 -0.4872 C 0 0 1 0 0 0 -0.9458 -0.3362 -1.5511 H 0 0 -2.4600 -1.1858 -0.3046 C 0 0 -2.5034 -2.4015 0.1814 C 0 0 -3.7269 -0.4576 -0.7012 C 0 0 -3.7308 0.9219 -0.0353 C 0 0 -2.4390 1.6659 -0.3824 C 0 0 -1.2420 0.9045 0.1836 C 0 0 2 0 0 0 0.0258 1.6972 -0.0182 C 0 0 1.1877 1.0236 -0.0680 C 0 0 2.4558 1.4553 -0.1906 O 0 0 3.2884 0.3949 -0.1337 C 0 0 4.5029 0.4513 -0.1957 O 0 0 -1.4673 0.7056 1.6838 C 0 0 3.1640 -2.6244 -0.8908 H 0 0 4.0643 -2.1670 0.5750 H 0 0 2.4089 -2.8070 0.7107 H 0 0 0.1184 -2.2238 -0.3911 H 0 0 -0.2364 -1.4860 1.1962 H 0 0 -1.5891 -2.9051 0.4587 H 0 0 -3.4534 -2.9002 0.3047 H 0 0 -4.5949 -1.0265 -0.3683 H 0 0 -3.7573 -0.3406 -1.7844 H 0 0 -3.8013 0.8026 1.0458 H 0 0 -4.5865 1.4947 -0.3929 H 0 0 -2.4695 2.6666 0.0485 H 0 0 -2.3427 1.7402 -1.4656 H 0 0 0.0004 2.7722 -0.1191 H 0 0 -0.6318 0.1471 2.1058 H 0 0 -1.5386 1.6773 2.1725 H 0 0 -2.3921 0.1507 1.8419 H 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 16 1 0 2 3 2 0 3 14 1 0 3 4 1 0 4 5 1 0 4 22 1 0 4 23 1 0 5 6 1 0 5 12 1 0 5 7 1 0 7 8 2 0 7 9 1 0 8 24 1 0 8 25 1 0 9 10 1 0 9 26 1 0 9 27 1 0 10 11 1 0 10 28 1 0 10 29 1 0 11 12 1 0 11 30 1 0 11 31 1 0 12 13 1 0 12 18 1 0 13 14 2 0 13 32 1 0 14 15 1 0 15 16 1 0 16 17 2 0 18 33 1 0 18 34 1 0 18 35 1 0 M END > Phyto_00077 > Atractylenolide I $$$$ Phyto_00078 SciTegic07211614013D 38 40 0 0 0 0 999 V2000 -2.7181 2.4517 -0.2063 C 0 0 -2.3183 1.0022 -0.1055 C 0 0 -1.1242 0.5620 0.2365 C 0 0 0.1565 1.3235 0.4802 C 0 0 1.2174 0.6745 -0.4275 C 0 0 1 0 0 0 0.9878 0.8745 -1.4741 H 0 0 2.5715 1.2463 -0.0753 C 0 0 2.6796 2.2713 0.7332 C 0 0 3.7989 0.6026 -0.6827 C 0 0 3.7340 -0.9072 -0.4302 C 0 0 2.4083 -1.4569 -0.9601 C 0 0 1.2450 -0.8361 -0.1873 C 0 0 2 0 0 0 -0.0737 -1.4732 -0.6370 C 0 0 -1.1934 -0.9544 0.2689 C 0 0 2 0 0 0 -2.5085 -1.2949 -0.2310 O 0 0 -3.1982 -0.1433 -0.3726 C 0 0 -4.3725 -0.0657 -0.6759 O 0 0 -1.0144 -1.4328 1.6035 O 0 0 1.4420 -1.0998 1.3069 C 0 0 -2.5279 2.8116 -1.2175 H 0 0 -3.7792 2.5527 0.0217 H 0 0 -2.1363 3.0393 0.5039 H 0 0 0.0257 2.3712 0.2091 H 0 0 0.4471 1.2407 1.5274 H 0 0 1.7936 2.7196 1.1581 H 0 0 3.6545 2.6681 0.9749 H 0 0 4.6953 1.0132 -0.2179 H 0 0 3.8194 0.7937 -1.7556 H 0 0 3.8052 -1.0999 0.6403 H 0 0 4.5615 -1.3972 -0.9433 H 0 0 2.3118 -1.2129 -2.0180 H 0 0 2.3892 -2.5396 -0.8356 H 0 0 -0.2807 -1.1977 -1.6711 H 0 0 -0.0053 -2.5577 -0.5520 H 0 0 -1.6953 -1.1356 2.2225 H 0 0 2.4407 -0.7795 1.6037 H 0 0 0.6977 -0.5423 1.8755 H 0 0 1.3281 -2.1654 1.5059 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 16 1 0 2 3 2 0 3 14 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 12 1 0 5 7 1 0 7 8 2 0 7 9 1 0 8 25 1 0 8 26 1 0 9 10 1 0 9 27 1 0 9 28 1 0 10 11 1 0 10 29 1 0 10 30 1 0 11 12 1 0 11 31 1 0 11 32 1 0 12 13 1 0 12 19 1 0 13 14 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 2 0 18 35 1 0 19 36 1 0 19 37 1 0 19 38 1 0 M END > Phyto_00078 > Atractylenolide III $$$$ Phyto_00079 SciTegic07211614013D 24 24 0 0 0 0 999 V2000 -7.5780 -0.1727 -0.0062 C 0 0 -6.0937 -0.4333 -0.0047 C 0 0 -5.2359 0.5905 0.0004 C 0 0 -3.8255 0.3429 0.0018 C 0 0 -2.6692 0.1398 0.0030 C 0 0 -1.3129 -0.0983 0.0044 C 0 0 -0.1566 -0.3013 0.0056 C 0 0 1.2538 -0.5489 0.0070 C 0 0 2.1262 0.4923 0.0065 C 0 0 3.5218 0.2473 0.0020 C 0 0 4.5147 1.2042 -0.0045 C 0 0 5.7376 0.5117 -0.0035 C 0 0 5.4496 -0.8070 -0.0058 C 0 0 4.1162 -0.9637 -0.0025 O 0 0 -7.8485 0.3930 0.8854 H 0 0 -7.8456 0.3994 -0.8946 H 0 0 -8.1136 -1.1221 -0.0105 H 0 0 -5.7236 -1.4479 -0.0077 H 0 0 -5.6061 1.6051 0.0035 H 0 0 1.6239 -1.5635 0.0039 H 0 0 1.7560 1.5069 0.0096 H 0 0 4.3791 2.2756 -0.0071 H 0 0 6.7236 0.9523 -0.0049 H 0 0 6.1749 -1.6072 -0.0095 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 19 1 0 4 5 3 0 5 6 1 0 6 7 3 0 7 8 1 0 8 9 2 0 8 20 1 0 9 10 1 0 9 21 1 0 10 14 1 0 10 11 2 0 11 12 1 0 11 22 1 0 12 13 2 0 12 23 1 0 13 14 1 0 13 24 1 0 M END > Phyto_00079 > Atractylodin $$$$ Phyto_00080 SciTegic07211614013D 44 46 0 0 0 0 999 V2000 5.3078 0.7366 -0.6619 C 0 0 4.2853 -0.2738 -0.3594 N 0 0 3.0998 -0.1135 -1.2429 C 0 0 2 0 0 0 3.3802 0.0592 -2.2820 H 0 0 2.3338 1.0851 -0.6372 C 0 0 2.7492 1.1095 0.8485 C 0 0 3.7285 -0.0766 1.0055 C 0 0 1 0 0 0 4.5065 0.1147 1.7446 H 0 0 2.9019 -1.3271 1.3454 C 0 0 1.7189 -1.4175 0.3771 C 0 0 1 0 0 0 1.1873 -2.3549 0.5407 H 0 0 0.8171 -0.3038 0.6111 O 0 0 -0.4844 -0.5094 0.3549 C 0 0 -1.4799 0.6006 0.5740 C 0 0 2 0 0 0 -1.4622 0.9031 1.6210 H 0 0 -2.8606 0.1151 0.2147 C 0 0 -3.8610 0.1086 1.1687 C 0 0 -5.1276 -0.3363 0.8390 C 0 0 -5.3923 -0.7800 -0.4432 C 0 0 -4.3930 -0.7698 -1.3982 C 0 0 -3.1266 -0.3241 -1.0688 C 0 0 -1.1138 1.7956 -0.3085 C 0 0 -1.9868 2.8886 -0.0163 O 0 0 -0.8577 -1.5843 -0.0513 O 0 0 2.2274 -1.3666 -1.0665 C 0 0 6.1197 0.6596 0.0613 H 0 0 5.6982 0.5692 -1.6657 H 0 0 4.8642 1.7306 -0.6057 H 0 0 2.6295 2.0119 -1.1289 H 0 0 1.2583 0.9329 -0.7279 H 0 0 1.8780 0.9692 1.4883 H 0 0 3.2490 2.0482 1.0873 H 0 0 2.5318 -1.2532 2.3680 H 0 0 3.5253 -2.2155 1.2441 H 0 0 -3.6531 0.4514 2.1715 H 0 0 -5.9092 -0.3413 1.5843 H 0 0 -6.3807 -1.1317 -0.6995 H 0 0 -4.6007 -1.1132 -2.4009 H 0 0 -2.3450 -0.3193 -1.8140 H 0 0 -0.0833 2.0908 -0.1110 H 0 0 -1.2176 1.5180 -1.3574 H 0 0 -1.8120 3.6824 -0.5402 H 0 0 2.8204 -2.2568 -1.2762 H 0 0 1.3800 -1.3208 -1.7506 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 7 1 0 2 3 1 0 3 4 1 0 3 25 1 0 3 5 1 0 5 6 1 0 5 29 1 0 5 30 1 0 6 7 1 0 6 31 1 0 6 32 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 33 1 0 9 34 1 0 10 11 1 0 10 12 1 0 10 25 1 0 12 13 1 0 13 14 1 0 13 24 2 0 14 15 1 0 14 16 1 0 14 22 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 35 1 0 18 19 2 0 18 36 1 0 19 20 1 0 19 37 1 0 20 21 2 0 20 38 1 0 21 39 1 0 22 23 1 0 22 40 1 0 22 41 1 0 23 42 1 0 25 43 1 0 25 44 1 0 M END > Phyto_00080 > Atropine $$$$ Phyto_00081 SciTegic07211614013D 46 48 0 0 0 0 999 V2000 -2.6733 -1.8203 1.2691 C 0 0 -1.8164 -1.1753 2.0104 C 0 0 -1.0940 -0.1336 1.5588 O 0 0 -0.9856 0.0939 0.1654 C 0 0 2 0 0 0 -0.6887 1.1296 0.0004 H 0 0 -2.2799 -0.1638 -0.5736 C 0 0 1 0 0 0 -2.0867 -0.1733 -1.6463 H 0 0 -2.9425 -1.4863 -0.1662 C 0 0 2 0 0 0 -2.6608 -2.3083 -0.8242 H 0 0 -4.4436 -1.1269 -0.3142 C 0 0 1 0 0 0 -5.0316 -1.6234 0.4577 H 0 0 -4.4928 0.3732 -0.1323 C 0 0 -3.3054 0.9019 -0.2735 C 0 0 -3.0025 2.3732 -0.1533 C 0 0 -4.2071 3.0854 0.1360 O 0 0 -4.9172 -1.4877 -1.6133 O 0 0 0.0263 -0.7649 -0.3643 O 0 0 1.3399 -0.4852 0.1238 C 0 0 1 0 0 0 1.3362 -0.5113 1.2135 H 0 0 2.3170 -1.5366 -0.4087 C 0 0 1 0 0 0 2.2905 -1.5396 -1.4984 H 0 0 3.7319 -1.1959 0.0692 C 0 0 2 0 0 0 3.7701 -1.2420 1.1576 H 0 0 4.0895 0.2189 -0.3966 C 0 0 1 0 0 0 4.1004 0.2528 -1.4860 H 0 0 3.0439 1.2024 0.1355 C 0 0 2 0 0 0 3.0625 1.1984 1.2253 H 0 0 1.7476 0.8104 -0.3205 O 0 0 3.3604 2.6096 -0.3750 C 0 0 2.4541 3.5448 0.2132 O 0 0 5.3792 0.5751 0.1052 O 0 0 4.6611 -2.1303 -0.4835 O 0 0 1.9449 -2.8261 0.0817 O 0 0 -3.2182 -2.6399 1.7137 H 0 0 -1.6803 -1.4914 3.0342 H 0 0 -5.3899 0.9338 0.0850 H 0 0 -2.2845 2.5318 0.6513 H 0 0 -2.5827 2.7356 -1.0916 H 0 0 -4.0871 4.0406 0.2272 H 0 0 -5.8511 -1.2854 -1.7616 H 0 0 4.3823 2.8736 -0.1028 H 0 0 3.2553 2.6348 -1.4597 H 0 0 2.5965 4.4595 -0.0661 H 0 0 6.0916 -0.0071 -0.1924 H 0 0 4.4901 -3.0490 -0.2348 H 0 0 1.0564 -3.1048 -0.1793 H 0 0 1 8 1 0 1 2 2 0 1 34 1 0 2 3 1 0 2 35 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 17 1 0 6 7 1 0 6 13 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 16 1 0 12 13 2 0 12 36 1 0 13 14 1 0 14 15 1 0 14 37 1 0 14 38 1 0 15 39 1 0 16 40 1 0 17 18 1 0 18 19 1 0 18 28 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 33 1 0 22 23 1 0 22 24 1 0 22 32 1 0 24 25 1 0 24 26 1 0 24 31 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 29 41 1 0 29 42 1 0 30 43 1 0 31 44 1 0 32 45 1 0 33 46 1 0 M END > Phyto_00081 > Aucubine $$$$ Phyto_00082 SciTegic07211614013D 38 40 0 0 0 0 999 V2000 5.0898 1.9225 -0.5056 C 0 0 3.8020 1.1871 -0.2379 C 0 0 3.8153 -0.1898 -0.0897 C 0 0 2.6259 -0.8842 0.1599 C 0 0 1.4265 -0.1816 0.2584 C 0 0 1.4231 1.2206 0.1047 C 0 0 2.6156 1.8929 -0.1426 C 0 0 0.1507 1.9626 0.2059 C 0 0 0.1520 3.1729 0.3242 O 0 0 -1.1236 1.2174 0.1614 C 0 0 -2.3258 1.8872 -0.0329 C 0 0 -3.5190 1.1757 -0.0727 C 0 0 -3.5202 -0.2057 0.0812 C 0 0 -2.3211 -0.8925 0.2767 C 0 0 -1.1177 -0.1851 0.3173 C 0 0 0.1593 -0.8917 0.5213 C 0 0 0.1692 -2.0468 0.9023 O 0 0 -2.3246 -2.2407 0.4272 O 0 0 -4.6934 -0.8902 0.0406 O 0 0 -5.1280 -1.3574 -1.2381 C 0 0 -4.6910 1.8339 -0.2688 O 0 0 2.6407 -2.2328 0.3054 O 0 0 2.4645 -3.0149 -0.8775 C 0 0 4.9870 -0.8688 -0.1865 O 0 0 5.2531 1.9896 -1.5812 H 0 0 5.0296 2.9259 -0.0839 H 0 0 5.9182 1.3841 -0.0452 H 0 0 2.6155 2.9665 -0.2598 H 0 0 -2.3328 2.9605 -0.1532 H 0 0 -2.2390 -2.7293 -0.4029 H 0 0 -4.3798 -2.0338 -1.6513 H 0 0 -6.0750 -1.8860 -1.1291 H 0 0 -5.2607 -0.5088 -1.9091 H 0 0 -5.1219 2.1218 0.5476 H 0 0 1.5004 -2.7795 -1.3285 H 0 0 3.2618 -2.7879 -1.5853 H 0 0 2.4968 -4.0738 -0.6211 H 0 0 5.1995 -1.1606 -1.0836 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 24 1 0 4 5 2 0 4 22 1 0 5 16 1 0 5 6 1 0 6 7 2 0 6 8 1 0 7 28 1 0 8 9 2 0 8 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 29 1 0 12 13 2 0 12 21 1 0 13 14 1 0 13 19 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 18 30 1 0 19 20 1 0 20 31 1 0 20 32 1 0 20 33 1 0 21 34 1 0 22 23 1 0 23 35 1 0 23 36 1 0 23 37 1 0 24 38 1 0 M END > Phyto_00082 > Aurantio-obtusin $$$$ Phyto_00083 SciTegic07211614013D 44 45 0 0 0 0 999 V2000 -5.4639 2.5488 0.0364 C 0 0 -6.5781 1.5538 -0.1627 C 0 0 -6.2985 0.2986 -0.4126 C 0 0 -4.8692 -0.1257 -0.6321 C 0 0 -4.5025 -1.2209 0.3713 C 0 0 -3.0732 -1.6452 0.1518 C 0 0 -2.1137 -1.1074 0.8633 C 0 0 -0.6767 -1.4637 0.5820 C 0 0 0.1182 -0.2762 0.5869 O 0 0 1.4464 -0.4227 0.3481 C 0 0 2.2698 0.6911 0.3397 C 0 0 3.6269 0.5428 0.0959 C 0 0 4.1502 -0.7419 -0.1405 C 0 0 3.3036 -1.8564 -0.1279 C 0 0 1.9697 -1.6920 0.1086 C 0 0 5.5846 -0.8875 -0.3969 C 0 0 6.3540 0.2322 -0.3941 C 0 0 5.7627 1.4888 -0.1502 C 0 0 6.4638 2.4847 -0.1513 O 0 0 4.4471 1.6154 0.0837 O 0 0 -2.7478 -2.6882 -0.8861 C 0 0 -8.0140 2.0027 -0.0743 C 0 0 -5.1333 2.9228 -0.9325 H 0 0 -5.8231 3.3798 0.6434 H 0 0 -4.6294 2.0633 0.5425 H 0 0 -7.0922 -0.4321 -0.4614 H 0 0 -4.2102 0.7311 -0.4917 H 0 0 -4.7556 -0.5091 -1.6461 H 0 0 -5.1615 -2.0777 0.2309 H 0 0 -4.6161 -0.8375 1.3853 H 0 0 -2.3525 -0.4087 1.6515 H 0 0 -0.6058 -1.9443 -0.3938 H 0 0 -0.3145 -2.1465 1.3505 H 0 0 1.8563 1.6719 0.5229 H 0 0 3.7040 -2.8430 -0.3091 H 0 0 1.3159 -2.5516 0.1138 H 0 0 6.0193 -1.8587 -0.5817 H 0 0 7.4156 0.1600 -0.5787 H 0 0 -2.1896 -3.5012 -0.4217 H 0 0 -3.6724 -3.0787 -1.3112 H 0 0 -2.1458 -2.2392 -1.6761 H 0 0 -8.6722 1.1508 -0.2446 H 0 0 -8.2048 2.4171 0.9156 H 0 0 -8.2035 2.7650 -0.8300 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 4 28 1 0 5 6 1 0 5 29 1 0 5 30 1 0 6 7 2 0 6 21 1 0 7 8 1 0 7 31 1 0 8 9 1 0 8 32 1 0 8 33 1 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 34 1 0 12 20 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 14 35 1 0 15 36 1 0 16 17 2 0 16 37 1 0 17 18 1 0 17 38 1 0 18 19 2 0 18 20 1 0 21 39 1 0 21 40 1 0 21 41 1 0 22 42 1 0 22 43 1 0 22 44 1 0 M END > Phyto_00083 > Aurapten $$$$ Phyto_00084 SciTegic07211614013D 49 52 0 0 0 0 999 V2000 -1.4560 1.1373 1.6821 C 0 0 -2.6778 1.7596 1.8228 C 0 0 -3.0979 2.6914 0.8839 C 0 0 -2.2819 3.0102 -0.2001 C 0 0 -1.0533 2.3947 -0.3447 C 0 0 -0.6322 1.4523 0.5979 C 0 0 0.6781 0.7926 0.4490 C 0 0 0.7501 -0.5613 0.5845 C 0 0 2.0037 -1.2111 0.4441 C 0 0 2.1067 -2.4220 0.5592 O 0 0 3.1747 -0.3682 0.1547 C 0 0 4.4506 -0.9254 -0.0001 C 0 0 5.5259 -0.0998 -0.2716 C 0 0 5.3401 1.2732 -0.3899 C 0 0 4.0804 1.8317 -0.2379 C 0 0 2.9897 1.0205 0.0345 C 0 0 1.7563 1.5485 0.1794 O 0 0 6.4027 2.0746 -0.6575 O 0 0 4.6299 -2.2657 0.1154 O 0 0 -0.3713 -1.2845 0.8519 O 0 0 -0.8013 -2.2088 -0.1495 C 0 0 1 0 0 0 0.0442 -2.7915 -0.5151 H 0 0 -1.8945 -3.1431 0.4148 C 0 0 1 0 0 0 -1.8204 -3.2054 1.5005 H 0 0 -3.2191 -2.4641 0.0007 C 0 0 2 0 0 0 -3.7981 -3.1207 -0.6487 H 0 0 -2.7696 -1.1999 -0.7649 C 0 0 1 0 0 0 -2.7454 -0.3397 -0.0959 H 0 0 -1.4382 -1.5083 -1.2401 O 0 0 -3.7063 -0.9300 -1.9441 C 0 0 -3.3442 0.3038 -2.5674 O 0 0 -3.9806 -2.1057 1.1556 O 0 0 -1.7936 -4.4427 -0.1707 O 0 0 -2.6947 3.9275 -1.1153 O 0 0 -4.3054 3.2984 1.0248 O 0 0 -1.1334 0.4096 2.4121 H 0 0 -3.3114 1.5189 2.6636 H 0 0 -0.4200 2.6408 -1.1842 H 0 0 6.5125 -0.5222 -0.3919 H 0 0 3.9486 2.8995 -0.3321 H 0 0 6.8571 2.4016 0.1310 H 0 0 4.5356 -2.7484 -0.7172 H 0 0 -3.6225 -1.7409 -2.6676 H 0 0 -4.7337 -0.8680 -1.5852 H 0 0 -3.8974 0.5390 -3.3249 H 0 0 -4.2378 -2.8580 1.7060 H 0 0 -0.9551 -4.8903 0.0074 H 0 0 -2.4360 4.8355 -0.9063 H 0 0 -5.0332 2.8316 0.5918 H 0 0 1 6 1 0 1 2 2 0 1 36 1 0 2 3 1 0 2 37 1 0 3 4 2 0 3 35 1 0 4 5 1 0 4 34 1 0 5 6 2 0 5 38 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 39 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 40 1 0 16 17 1 0 18 41 1 0 19 42 1 0 20 21 1 0 21 22 1 0 21 29 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 33 1 0 25 26 1 0 25 27 1 0 25 32 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 1 0 30 43 1 0 30 44 1 0 31 45 1 0 32 46 1 0 33 47 1 0 34 48 1 0 35 49 1 0 M END > Phyto_00084 > Avicularin $$$$ Phyto_00085 SciTegic07211614013D 95102 0 0 0 0 999 V2000 3.6421 -5.4233 -1.8662 C 0 0 3.7149 -4.2898 -0.8758 C 0 0 2.9519 -3.2120 -1.0408 C 0 0 2.0151 -3.1250 -2.2181 C 0 0 3.0228 -2.1067 -0.0750 C 0 0 3.7783 -2.1769 0.8744 O 0 0 2.2500 -1.0150 -0.2422 O 0 0 2.3724 0.0376 0.7505 C 0 0 1 0 0 0 2.6354 -0.4048 1.7113 H 0 0 3.4732 1.0121 0.3228 C 0 0 3.1372 1.8085 -0.9489 C 0 0 2 0 0 0 3.9374 2.5174 -1.1617 H 0 0 1.8431 2.5559 -0.7106 C 0 0 1 0 0 0 1.1424 3.2425 -1.8808 C 0 0 -0.2899 3.0056 -1.7121 O 0 0 -0.4954 2.2796 -0.4901 C 0 0 2 0 0 0 -0.5908 2.9364 0.3745 H 0 0 0.8027 1.4509 -0.4286 C 0 0 2 0 0 0 0.8216 0.7157 -1.2330 H 0 0 1.0350 0.7706 0.8793 C 0 0 2 0 0 0 1.0441 1.6861 2.1290 C 0 0 0.6755 0.8175 3.2198 O 0 0 -0.0512 -0.3158 2.7191 C 0 0 1 0 0 0 -0.1536 -0.1504 1.1856 C 0 0 1 0 0 0 -0.0409 -1.1104 0.6817 H 0 0 -1.4985 0.4739 0.8605 C 0 0 2 0 0 0 -1.5870 1.2225 -0.4729 C 0 0 2 0 0 0 -2.5634 1.6983 -0.5643 H 0 0 -1.3918 0.3087 -1.5540 O 0 0 -1.8539 1.4524 1.9816 C 0 0 -2.5512 -0.6364 0.8551 C 0 0 1 0 0 0 -4.0157 -0.2458 1.1529 C 0 0 2 0 0 0 -4.1661 0.0401 2.1939 H 0 0 -4.8196 -1.5250 0.7625 C 0 0 -4.1118 -1.9006 -0.5660 C 0 0 2 0 0 0 -4.3456 -2.9146 -0.8905 H 0 0 -2.6093 -1.7133 -0.2444 C 0 0 2 0 0 0 -2.1586 -1.9938 1.0803 O 0 0 -1.6219 -1.7389 -1.4129 C 0 0 -4.4820 -0.8557 -1.6143 C 0 0 1 0 0 0 -5.9839 -0.7282 -1.7686 C 0 0 -6.2316 0.5621 -1.9187 C 0 0 -5.1027 1.3205 -1.9030 O 0 0 -4.1077 0.5691 -1.1469 C 0 0 1 0 0 0 -3.0836 0.8407 -1.4029 H 0 0 -4.3985 0.7765 0.2325 O 0 0 -3.8540 -1.1558 -2.8624 O 0 0 0.6886 -1.5864 3.0497 C 0 0 1.6619 -1.5502 3.7647 O 0 0 0.2663 -2.7584 2.5498 O 0 0 1.0273 -3.9413 2.9102 C 0 0 -1.3594 -0.3515 3.2930 O 0 0 1.9665 3.4939 0.4624 C 0 0 3.0292 3.6246 1.0223 O 0 0 0.8959 4.1843 0.8851 O 0 0 1.0882 5.0691 2.0203 C 0 0 2.9783 0.8985 -2.0691 O 0 0 4.0724 0.6359 -2.8009 C 0 0 5.1281 1.1494 -2.5149 O 0 0 3.9842 -0.2995 -3.9792 C 0 0 3.9129 -5.0582 -2.8569 H 0 0 4.3335 -6.2114 -1.5679 H 0 0 2.6272 -5.8203 -1.8902 H 0 0 4.3862 -4.3522 -0.0321 H 0 0 2.5315 -2.6640 -3.0600 H 0 0 1.6879 -4.1267 -2.4968 H 0 0 1.1483 -2.5214 -1.9489 H 0 0 4.3891 0.4476 0.1481 H 0 0 3.6487 1.7149 1.1373 H 0 0 1.3480 4.3127 -1.8625 H 0 0 1.4829 2.8131 -2.8231 H 0 0 0.3138 2.4875 2.0172 H 0 0 2.0395 2.0995 2.2914 H 0 0 -1.4357 0.7189 -2.4286 H 0 0 -2.4142 2.2910 1.5680 H 0 0 -2.4616 0.9430 2.7295 H 0 0 -0.9391 1.8205 2.4461 H 0 0 -5.8706 -1.2892 0.5961 H 0 0 -4.7078 -2.3147 1.5055 H 0 0 -0.6135 -1.5587 -1.0405 H 0 0 -1.6606 -2.7132 -1.9001 H 0 0 -1.8882 -0.9630 -2.1307 H 0 0 -6.7071 -1.5302 -1.7581 H 0 0 -7.2242 0.9701 -2.0406 H 0 0 -4.0549 -0.5233 -3.5658 H 0 0 2.0559 -3.8302 2.5671 H 0 0 1.0168 -4.0641 3.9933 H 0 0 0.5804 -4.8178 2.4409 H 0 0 -1.3643 -0.3780 4.2596 H 0 0 0.1470 5.5647 2.2582 H 0 0 1.4210 4.4889 2.8809 H 0 0 1.8409 5.8179 1.7738 H 0 0 3.7429 0.2692 -4.8772 H 0 0 4.9407 -0.8042 -4.1148 H 0 0 3.2052 -1.0399 -3.7978 H 0 0 1 2 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 3 2 0 2 64 1 0 3 4 1 0 3 5 1 0 4 65 1 0 4 66 1 0 4 67 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 20 1 0 8 10 1 0 10 11 1 0 10 68 1 0 10 69 1 0 11 12 1 0 11 13 1 0 11 57 1 0 13 18 1 0 13 14 1 0 13 53 1 0 14 15 1 0 14 70 1 0 14 71 1 0 15 16 1 0 16 17 1 0 16 27 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 24 1 0 20 21 1 0 21 22 1 0 21 72 1 0 21 73 1 0 22 23 1 0 23 24 1 0 23 48 1 0 23 52 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 30 1 0 26 31 1 0 27 28 1 0 27 29 1 0 29 74 1 0 30 75 1 0 30 76 1 0 30 77 1 0 31 37 1 0 31 38 1 0 31 32 1 0 32 33 1 0 32 46 1 0 32 34 1 0 34 35 1 0 34 78 1 0 34 79 1 0 35 36 1 0 35 37 1 0 35 40 1 0 37 38 1 0 37 39 1 0 39 80 1 0 39 81 1 0 39 82 1 0 40 44 1 0 40 41 1 0 40 47 1 0 41 42 2 0 41 83 1 0 42 43 1 0 42 84 1 0 43 44 1 0 44 45 1 0 44 46 1 0 47 85 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 86 1 0 51 87 1 0 51 88 1 0 52 89 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 90 1 0 56 91 1 0 56 92 1 0 57 58 1 0 58 59 2 0 58 60 1 0 60 93 1 0 60 94 1 0 60 95 1 0 M END > Phyto_00085 > Azadirachtin $$$$ Phyto_00086 SciTegic07211614013D 80 84 0 0 0 0 999 V2000 -3.3612 0.0425 -3.0135 C 0 0 -2.3392 -0.7855 -2.2681 C 0 0 -2.4806 -1.1366 -1.0014 C 0 0 -3.4700 -0.3550 -0.1687 C 0 0 2 0 0 0 -4.3707 -0.1448 -0.7856 H 0 0 -2.8003 0.9657 0.1519 C 0 0 -3.3522 2.0018 -0.2195 O 0 0 -1.5052 1.0671 0.9089 C 0 0 2 0 0 0 -1.4460 2.4764 1.5234 C 0 0 2 0 0 0 -2.4522 2.7275 1.8708 H 0 0 -0.9768 3.4934 0.4976 C 0 0 0.4849 3.1967 0.1688 C 0 0 2 0 0 0 0.8502 3.8427 -0.6395 H 0 0 0.8025 1.7293 -0.0466 C 0 0 2 0 0 0 -0.2791 0.6822 0.1556 C 0 0 1 0 0 0 -0.6976 0.5978 -0.8672 H 0 0 0.3463 -0.6965 0.3984 C 0 0 1 0 0 0 0.1813 -1.0940 1.3821 H 0 0 -0.1147 -1.7111 -0.7059 C 0 0 1 0 0 0 -1.5320 -2.1011 -0.4080 C 0 0 -1.7766 -3.4502 -1.1727 C 0 0 -1.7467 -2.5139 1.0370 C 0 0 0.1003 -1.0262 -2.0355 C 0 0 -1.0830 -1.2439 -2.9840 C 0 0 2 0 0 0 -1.1487 -2.2707 -3.2973 H 0 0 -0.8893 -0.4215 -4.1444 O 0 0 0.7360 -2.8457 -0.6094 O 0 0 1.8069 -0.5904 0.2577 O 0 0 2.5545 -1.4528 0.9733 C 0 0 2.0169 -2.2698 1.6937 O 0 0 4.0282 -1.4048 0.8821 C 0 0 4.6493 -0.4707 0.0506 C 0 0 6.0259 -0.4282 -0.0262 C 0 0 6.7908 -1.3152 0.7106 C 0 0 6.1816 -2.2471 1.5322 C 0 0 4.8061 -2.2971 1.6225 C 0 0 1.7822 1.8365 1.1370 C 0 0 1.3571 3.1972 1.3028 O 0 0 1.5056 1.5342 -1.3131 O 0 0 2.4876 2.4016 -1.6047 C 0 0 2.7548 3.2932 -0.8343 O 0 0 3.2570 2.2633 -2.8932 C 0 0 -0.5702 2.4341 2.6485 O 0 0 -1.6470 0.2499 2.1839 C 0 0 -3.9638 -1.0364 1.0013 O 0 0 -5.2051 -0.7273 1.4080 C 0 0 -5.8544 0.0898 0.7993 O 0 0 -5.7888 -1.3995 2.6240 C 0 0 -3.0221 0.2031 -4.0369 H 0 0 -4.3159 -0.4833 -3.0255 H 0 0 -3.4824 1.0045 -2.5157 H 0 0 -1.0571 4.5061 0.9047 H 0 0 -1.5751 3.4273 -0.4094 H 0 0 -0.9997 -4.1661 -0.9042 H 0 0 -2.7518 -3.8522 -0.8976 H 0 0 -1.7482 -3.2692 -2.2472 H 0 0 -1.2616 -1.7942 1.6964 H 0 0 -2.8149 -2.5412 1.2521 H 0 0 -1.3179 -3.5027 1.1999 H 0 0 0.9780 -1.4918 -2.5187 H 0 0 0.2973 0.0223 -1.9569 H 0 0 -1.6024 -0.4842 -4.7944 H 0 0 1.6782 -2.6373 -0.6720 H 0 0 4.0533 0.2197 -0.5279 H 0 0 6.5078 0.2967 -0.6655 H 0 0 7.8681 -1.2801 0.6439 H 0 0 6.7845 -2.9367 2.1043 H 0 0 4.3319 -3.0250 2.2641 H 0 0 1.5476 1.1837 1.9766 H 0 0 2.8321 1.7488 0.8327 H 0 0 2.7633 2.8405 -3.6749 H 0 0 4.2716 2.6358 -2.7522 H 0 0 3.2926 1.2134 -3.1842 H 0 0 -0.4707 3.2825 3.1017 H 0 0 -2.2512 -0.6349 1.9831 H 0 0 -0.6601 -0.0554 2.5315 H 0 0 -2.1314 0.8543 2.9508 H 0 0 -5.1660 -1.1843 3.4922 H 0 0 -6.7971 -1.0237 2.7980 H 0 0 -5.8256 -2.4766 2.4612 H 0 0 1 2 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 24 1 0 2 3 2 0 3 20 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 45 1 0 6 7 2 0 6 8 1 0 8 15 1 0 8 9 1 0 8 44 1 0 9 10 1 0 9 11 1 0 9 43 1 0 11 12 1 0 11 52 1 0 11 53 1 0 12 13 1 0 12 38 1 0 12 14 1 0 14 15 1 0 14 37 1 0 14 39 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 28 1 0 19 20 1 0 19 23 1 0 19 27 1 0 20 21 1 0 20 22 1 0 21 54 1 0 21 55 1 0 21 56 1 0 22 57 1 0 22 58 1 0 22 59 1 0 23 24 1 0 23 60 1 0 23 61 1 0 24 25 1 0 24 26 1 0 26 62 1 0 27 63 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 36 1 0 31 32 2 0 32 33 1 0 32 64 1 0 33 34 2 0 33 65 1 0 34 35 1 0 34 66 1 0 35 36 2 0 35 67 1 0 36 68 1 0 37 38 1 0 37 69 1 0 37 70 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 71 1 0 42 72 1 0 42 73 1 0 43 74 1 0 44 75 1 0 44 76 1 0 44 77 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 78 1 0 48 79 1 0 48 80 1 0 M END > Phyto_00086 > Baccatin III $$$$ Phyto_00087 SciTegic07211614013D 81 85 0 0 0 0 999 V2000 4.5632 2.3543 -1.5210 C 0 0 4.3387 2.2662 -0.0334 C 0 0 4.1832 3.3595 0.6714 C 0 0 4.2928 0.9154 0.6459 C 0 0 2 0 0 0 4.1077 1.0388 1.7120 H 0 0 5.6158 0.1757 0.3953 C 0 0 5.2539 -1.1935 -0.1755 C 0 0 3.7941 -1.3815 0.2596 C 0 0 1 0 0 0 3.2306 0.0141 -0.0064 C 0 0 1 0 0 0 3.2300 0.2120 -1.0857 H 0 0 1.8120 0.0871 0.5508 C 0 0 1 0 0 0 1.8451 -0.1414 1.6238 H 0 0 1.2183 1.4894 0.4117 C 0 0 -0.2065 1.5144 0.9818 C 0 0 -1.0600 0.4820 0.2512 C 0 0 2 0 0 0 -1.0212 0.7540 -0.8267 H 0 0 -2.5395 0.6074 0.6169 C 0 0 1 0 0 0 -3.0330 1.9809 0.1195 C 0 0 -4.5167 2.1309 0.4393 C 0 0 -5.3400 1.0645 -0.2652 C 0 0 2 0 0 0 -6.3775 1.1248 0.0965 H 0 0 -4.8295 -0.3529 -0.0178 C 0 0 -3.3254 -0.4609 -0.1349 C 0 0 2 0 0 0 -3.0837 -0.3082 -1.2174 H 0 0 -2.8004 -1.8504 0.2115 C 0 0 -1.3470 -1.9601 -0.2688 C 0 0 -0.4757 -0.9107 0.4192 C 0 0 1 0 0 0 0.9426 -0.9347 -0.1802 C 0 0 2 0 0 0 1.5320 -2.3450 -0.0946 C 0 0 2.9889 -2.3895 -0.5542 C 0 0 0.8666 -0.5743 -1.6448 C 0 0 -0.2019 -0.3264 -2.1513 O 0 0 1.9862 -0.5295 -2.3839 O 0 0 -0.3545 -1.3012 1.9010 C 0 0 -5.3671 -0.8819 1.3110 C 0 0 -5.4548 -1.2339 -1.1315 C 0 0 -5.3527 1.3210 -1.6747 O 0 0 -2.7432 0.5590 2.1253 C 0 0 3.7721 -1.7433 1.7451 C 0 0 3.6025 2.3316 -2.0354 H 0 0 5.0793 3.2851 -1.7560 H 0 0 5.1702 1.5098 -1.8475 H 0 0 4.2159 4.3239 0.1864 H 0 0 4.0223 3.2963 1.7375 H 0 0 6.1630 0.0608 1.3312 H 0 0 6.2221 0.7306 -0.3219 H 0 0 5.8760 -1.9697 0.2620 H 0 0 5.3250 -1.1925 -1.2591 H 0 0 1.8232 2.1897 0.9999 H 0 0 1.2107 1.8142 -0.6212 H 0 0 -0.1661 1.3211 2.0489 H 0 0 -0.6231 2.5129 0.8189 H 0 0 -2.4685 2.7641 0.6227 H 0 0 -2.8749 2.0443 -0.9557 H 0 0 -4.8462 3.1196 0.0784 H 0 0 -4.6955 2.1101 1.5109 H 0 0 -2.8544 -2.0386 1.2785 H 0 0 -3.3842 -2.6160 -0.3071 H 0 0 -0.9732 -2.9573 -0.0221 H 0 0 -1.3343 -1.8326 -1.3487 H 0 0 1.4567 -2.7464 0.9088 H 0 0 0.9483 -2.9976 -0.7596 H 0 0 3.3902 -3.3958 -0.3847 H 0 0 3.0646 -2.1622 -1.6172 H 0 0 1.8875 -0.2941 -3.3166 H 0 0 0.2342 -2.2143 1.9891 H 0 0 0.1371 -0.4976 2.4494 H 0 0 -1.3487 -1.4684 2.3152 H 0 0 -6.4481 -1.0039 1.2429 H 0 0 -4.9060 -1.8445 1.5321 H 0 0 -5.1306 -0.1746 2.1060 H 0 0 -5.1372 -0.8660 -2.1071 H 0 0 -5.1248 -2.2653 -1.0071 H 0 0 -6.5417 -1.1895 -1.0626 H 0 0 -5.6662 2.2048 -1.9108 H 0 0 -2.5800 -0.4582 2.4815 H 0 0 -2.0349 1.2314 2.6094 H 0 0 -3.7603 0.8691 2.3648 H 0 0 4.1938 -2.7389 1.8829 H 0 0 4.3629 -1.0179 2.3045 H 0 0 2.7440 -1.7309 2.1069 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 2 0 2 4 1 0 3 43 1 0 3 44 1 0 4 5 1 0 4 9 1 0 4 6 1 0 6 7 1 0 6 45 1 0 6 46 1 0 7 8 1 0 7 47 1 0 7 48 1 0 8 30 1 0 8 9 1 0 8 39 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 28 1 0 11 13 1 0 13 14 1 0 13 49 1 0 13 50 1 0 14 15 1 0 14 51 1 0 14 52 1 0 15 16 1 0 15 27 1 0 15 17 1 0 17 23 1 0 17 18 1 0 17 38 1 0 18 19 1 0 18 53 1 0 18 54 1 0 19 20 1 0 19 55 1 0 19 56 1 0 20 21 1 0 20 22 1 0 20 37 1 0 22 23 1 0 22 35 1 0 22 36 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 57 1 0 25 58 1 0 26 27 1 0 26 59 1 0 26 60 1 0 27 28 1 0 27 34 1 0 28 29 1 0 28 31 1 0 29 30 1 0 29 61 1 0 29 62 1 0 30 63 1 0 30 64 1 0 31 32 2 0 31 33 1 0 33 65 1 0 34 66 1 0 34 67 1 0 34 68 1 0 35 69 1 0 35 70 1 0 35 71 1 0 36 72 1 0 36 73 1 0 36 74 1 0 37 75 1 0 38 76 1 0 38 77 1 0 38 78 1 0 39 79 1 0 39 80 1 0 39 81 1 0 M END > Phyto_00087 > Bacosine $$$$ Phyto_00088 SciTegic07211614013D 30 32 0 0 0 0 999 V2000 5.6236 0.6173 -0.0100 C 0 0 4.7203 1.6655 -0.0151 C 0 0 3.3645 1.4119 -0.0114 C 0 0 2.9041 0.0934 -0.0019 C 0 0 3.8213 -0.9596 0.0094 C 0 0 5.1744 -0.6915 -0.0011 C 0 0 1.4540 -0.1859 0.0020 C 0 0 1.0379 -1.4797 0.0112 C 0 0 -0.3486 -1.7674 0.0147 C 0 0 -0.7577 -2.9171 0.0233 O 0 0 -1.2776 -0.6248 0.0080 C 0 0 -2.6643 -0.8158 0.0170 C 0 0 -3.5045 0.2861 0.0042 C 0 0 -2.9691 1.5727 -0.0055 C 0 0 -1.5966 1.7659 -0.0078 C 0 0 -0.7415 0.6751 -0.0014 C 0 0 0.5979 0.8476 -0.0044 O 0 0 -3.7999 2.6473 -0.0124 O 0 0 -4.8547 0.1117 0.0069 O 0 0 -3.1823 -2.0714 0.0326 O 0 0 6.6841 0.8216 -0.0133 H 0 0 5.0777 2.6847 -0.0224 H 0 0 2.6605 2.2309 -0.0161 H 0 0 3.4721 -1.9815 0.0213 H 0 0 5.8848 -1.5049 0.0028 H 0 0 1.7599 -2.2829 0.0155 H 0 0 -1.1930 2.7676 -0.0150 H 0 0 -4.0396 2.9648 0.8690 H 0 0 -5.2457 0.0549 -0.8757 H 0 0 -3.3329 -2.4457 -0.8462 H 0 0 1 6 1 0 1 2 2 0 1 21 1 0 2 3 1 0 2 22 1 0 3 4 2 0 3 23 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 24 1 0 6 25 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 26 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 20 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 27 1 0 16 17 1 0 18 28 1 0 19 29 1 0 20 30 1 0 M END > Phyto_00088 > Baicalein $$$$ Phyto_00089 SciTegic07211614013D 50 53 0 0 0 0 999 V2000 -5.6265 3.9145 0.7706 C 0 0 -4.2477 3.8916 0.8849 C 0 0 -3.5560 2.7137 0.6934 C 0 0 -4.2506 1.5423 0.3841 C 0 0 -5.6417 1.5737 0.2655 C 0 0 -6.3211 2.7576 0.4643 C 0 0 -3.5168 0.2774 0.1772 C 0 0 -4.2217 -0.8452 -0.1226 C 0 0 -3.5356 -2.0674 -0.3245 C 0 0 -4.1363 -3.0947 -0.5947 O 0 0 -2.0688 -2.0503 -0.1951 C 0 0 -1.3104 -3.2134 -0.3723 C 0 0 0.0685 -3.1540 -0.2472 C 0 0 0.6902 -1.9462 0.0638 C 0 0 -0.0579 -0.7937 0.2455 C 0 0 -1.4375 -0.8336 0.1186 C 0 0 -2.1797 0.2812 0.2922 O 0 0 2.0418 -1.8980 0.1896 O 0 0 2.6188 -0.6303 0.5091 C 0 0 1 0 0 0 2.1582 -0.2396 1.4164 H 0 0 4.1244 -0.7961 0.7315 C 0 0 1 0 0 0 4.5794 -1.2249 -0.1613 H 0 0 4.7450 0.5755 1.0140 C 0 0 2 0 0 0 4.3260 0.9828 1.9341 H 0 0 4.4299 1.5163 -0.1530 C 0 0 1 0 0 0 4.8911 1.1342 -1.0637 H 0 0 2.9125 1.5928 -0.3413 C 0 0 2 0 0 0 2.4558 2.0131 0.5548 H 0 0 2.3954 0.2803 -0.5693 O 0 0 2.5966 2.4702 -1.5251 C 0 0 2.0704 1.9970 -2.5044 O 0 0 2.8998 3.7774 -1.4917 O 0 0 4.9433 2.8192 0.1319 O 0 0 6.1611 0.4405 1.1503 O 0 0 4.3500 -1.6623 1.8455 O 0 0 0.8162 -4.2782 -0.4229 O 0 0 -1.9207 -4.3899 -0.6698 O 0 0 -6.1630 4.8397 0.9208 H 0 0 -3.7118 4.7983 1.1241 H 0 0 -2.4798 2.6974 0.7822 H 0 0 -6.1847 0.6723 0.0225 H 0 0 -7.3972 2.7825 0.3767 H 0 0 -5.2977 -0.8053 -0.2067 H 0 0 0.4349 0.1367 0.4865 H 0 0 2.6780 4.2997 -2.2747 H 0 0 4.7792 3.4679 -0.5662 H 0 0 6.4328 -0.1481 1.8678 H 0 0 3.9789 -2.5485 1.7361 H 0 0 0.9583 -4.7866 0.3873 H 0 0 -2.0234 -4.5510 -1.6177 H 0 0 1 6 1 0 1 2 2 0 1 38 1 0 2 3 1 0 2 39 1 0 3 4 2 0 3 40 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 41 1 0 6 42 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 43 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 37 1 0 13 14 2 0 13 36 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 44 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 29 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 35 1 0 23 24 1 0 23 25 1 0 23 34 1 0 25 26 1 0 25 27 1 0 25 33 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 2 0 30 32 1 0 32 45 1 0 33 46 1 0 34 47 1 0 35 48 1 0 36 49 1 0 37 50 1 0 M END > Phyto_00089 > Baicalin $$$$ Phyto_00090 SciTegic07211614013D 20 22 0 0 0 0 999 V2000 -1.3906 1.9627 0.0004 C 0 0 -0.0276 2.0306 0.0004 C 0 0 0.7388 0.8672 -0.0002 C 0 0 0.1074 -0.3873 -0.0008 C 0 0 0.9286 -1.5979 -0.0014 C 0 0 2.2804 -1.4576 -0.0010 C 0 0 2.8487 -0.1676 0.0001 C 0 0 4.0615 -0.0532 0.0006 O 0 0 2.0879 0.9373 0.0003 O 0 0 -1.2961 -0.4639 -0.0012 C 0 0 -2.0391 0.7239 -0.0006 C 0 0 -3.4465 0.3056 -0.0008 C 0 0 -3.4372 -1.0345 -0.0014 C 0 0 -2.1710 -1.4862 0.0042 O 0 0 -1.9726 2.8724 0.0008 H 0 0 0.4608 2.9939 0.0005 H 0 0 0.4728 -2.5770 -0.0019 H 0 0 2.9164 -2.3305 -0.0011 H 0 0 -4.3143 0.9483 -0.0008 H 0 0 -4.3178 -1.6598 -0.0017 H 0 0 1 11 1 0 1 2 2 0 1 15 1 0 2 3 1 0 2 16 1 0 3 9 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 17 1 0 6 7 1 0 6 18 1 0 7 8 2 0 7 9 1 0 10 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 19 1 0 13 14 1 0 13 20 1 0 M END > Phyto_00090 > Bakuchicin $$$$ Phyto_00091 SciTegic07211614013D 43 43 0 0 0 0 999 V2000 5.7963 0.1778 -0.8571 C 0 0 5.4217 -1.0158 -0.0169 C 0 0 4.3334 -0.9885 0.7117 C 0 0 3.3943 0.1866 0.6195 C 0 0 1.9863 -0.3108 0.2859 C 0 0 1.0329 0.8822 0.1924 C 0 0 1 0 0 0 1.0086 1.6219 1.5315 C 0 0 1.5046 1.8185 -0.8902 C 0 0 0.7278 2.0835 -1.9112 C 0 0 -0.3539 0.3924 -0.1362 C 0 0 -1.3569 0.6337 0.6967 C 0 0 -2.7168 0.1534 0.3745 C 0 0 -3.7739 0.4065 1.2500 C 0 0 -5.0401 -0.0478 0.9485 C 0 0 -5.2667 -0.7460 -0.2302 C 0 0 -4.2175 -1.0001 -1.1036 C 0 0 -2.9474 -0.5541 -0.8063 C 0 0 -6.5171 -1.1868 -0.5269 O 0 0 6.2993 -2.2410 -0.0148 C 0 0 5.8531 1.0638 -0.2247 H 0 0 6.7648 0.0030 -1.3255 H 0 0 5.0417 0.3301 -1.6288 H 0 0 4.1091 -1.8080 1.3784 H 0 0 3.7354 0.8638 -0.1635 H 0 0 3.3769 0.7135 1.5735 H 0 0 1.6452 -0.9880 1.0689 H 0 0 2.0037 -0.8377 -0.6681 H 0 0 0.6674 0.9447 2.3145 H 0 0 2.0116 1.9762 1.7691 H 0 0 0.3294 2.4718 1.4648 H 0 0 2.4830 2.2710 -0.8243 H 0 0 -0.2506 1.6310 -1.9771 H 0 0 1.0658 2.7546 -2.6870 H 0 0 -0.5307 -0.1553 -1.0501 H 0 0 -1.1801 1.1814 1.6106 H 0 0 -3.5994 0.9537 2.1647 H 0 0 -5.8577 0.1438 1.6276 H 0 0 -4.3968 -1.5477 -2.0171 H 0 0 -2.1319 -0.7522 -1.4861 H 0 0 -6.7119 -2.0725 -0.1912 H 0 0 5.9743 -2.9220 -0.8013 H 0 0 7.3337 -1.9473 -0.1930 H 0 0 6.2245 -2.7398 0.9515 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 8 1 0 6 10 1 0 7 28 1 0 7 29 1 0 7 30 1 0 8 9 2 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 2 0 10 34 1 0 11 12 1 0 11 35 1 0 12 17 1 0 12 13 2 0 13 14 1 0 13 36 1 0 14 15 2 0 14 37 1 0 15 16 1 0 15 18 1 0 16 17 2 0 16 38 1 0 17 39 1 0 18 40 1 0 19 41 1 0 19 42 1 0 19 43 1 0 M END > Phyto_00091 > Bakuchiol $$$$ Phyto_00092 SciTegic07211614013D 44 46 0 0 0 0 999 V2000 6.5205 -1.2088 -0.4076 C 0 0 6.0394 -0.3345 0.7216 C 0 0 6.7347 -0.3788 2.0579 C 0 0 5.0167 0.4641 0.5416 C 0 0 4.3213 0.5085 -0.7947 C 0 0 2.8510 0.2380 -0.6050 C 0 0 2.4008 -1.0707 -0.4519 C 0 0 3.2906 -2.0947 -0.4726 O 0 0 1.0501 -1.3367 -0.2787 C 0 0 0.1382 -0.2942 -0.2569 C 0 0 0.6021 1.0251 -0.4068 C 0 0 -0.3676 2.1303 -0.3688 C 0 0 -1.8348 1.7488 -0.4526 C 0 0 -2.0253 0.4869 0.4016 C 0 0 1 0 0 0 -1.7637 0.7051 1.4370 H 0 0 -3.4635 0.0428 0.3290 C 0 0 -3.8866 -0.7584 -0.7154 C 0 0 -5.2045 -1.1668 -0.7843 C 0 0 -6.1036 -0.7727 0.1960 C 0 0 -7.4008 -1.1728 0.1303 O 0 0 -5.6766 0.0308 1.2432 C 0 0 -4.3576 0.4365 1.3074 C 0 0 -1.1805 -0.5514 -0.0944 O 0 0 -0.0133 3.2870 -0.2757 O 0 0 1.9652 1.2778 -0.5836 C 0 0 6.8194 -0.5839 -1.2491 H 0 0 7.3735 -1.7988 -0.0722 H 0 0 5.7167 -1.8763 -0.7182 H 0 0 6.2658 -1.1357 2.6866 H 0 0 7.7859 -0.6278 1.9123 H 0 0 6.6555 0.5950 2.5411 H 0 0 4.6719 1.0907 1.3508 H 0 0 4.7483 -0.2492 -1.4518 H 0 0 4.4549 1.4938 -1.2412 H 0 0 3.4498 -2.4597 -1.3539 H 0 0 0.7101 -2.3551 -0.1615 H 0 0 -2.1056 1.5408 -1.4877 H 0 0 -2.4516 2.5581 -0.0619 H 0 0 -3.1862 -1.0649 -1.4783 H 0 0 -5.5335 -1.7960 -1.5981 H 0 0 -7.5779 -2.0089 0.5827 H 0 0 -6.3747 0.3392 2.0073 H 0 0 -4.0246 1.0621 2.1225 H 0 0 2.3172 2.2919 -0.7028 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 4 2 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 25 1 0 6 7 2 0 7 8 1 0 7 9 1 0 8 35 1 0 9 10 2 0 9 36 1 0 10 23 1 0 10 11 1 0 11 12 1 0 11 25 2 0 12 13 1 0 12 24 2 0 13 14 1 0 13 37 1 0 13 38 1 0 14 15 1 0 14 16 1 0 14 23 1 0 16 22 1 0 16 17 2 0 17 18 1 0 17 39 1 0 18 19 2 0 18 40 1 0 19 20 1 0 19 21 1 0 20 41 1 0 21 22 2 0 21 42 1 0 22 43 1 0 25 44 1 0 M END > Phyto_00092 > Bavachin $$$$ Phyto_00093 SciTegic07211614013D 47 49 0 0 0 0 999 V2000 5.8261 -2.0187 0.0915 C 0 0 5.7089 -0.7912 0.9577 C 0 0 4.9491 0.2069 0.5800 C 0 0 4.2972 0.1855 -0.7785 C 0 0 2.8020 0.2873 -0.6198 C 0 0 2.2012 1.5374 -0.4979 C 0 0 0.8260 1.6480 -0.3487 C 0 0 0.0405 0.5075 -0.3204 C 0 0 0.6545 -0.7508 -0.4557 C 0 0 2.0415 -0.8474 -0.5966 C 0 0 -0.1838 -1.9590 -0.4343 C 0 0 0.2536 -3.0439 -0.7565 O 0 0 -1.6256 -1.7780 0.0057 C 0 0 -2.1268 -0.4636 -0.6105 C 0 0 2 0 0 0 -2.0835 -0.5314 -1.6976 H 0 0 -1.3000 0.6121 -0.1670 O 0 0 -3.5491 -0.2159 -0.1784 C 0 0 -3.8051 0.3994 1.0330 C 0 0 -5.1079 0.6328 1.4288 C 0 0 -6.1600 0.2390 0.6147 C 0 0 -5.9006 -0.3833 -0.5977 C 0 0 -4.5959 -0.6093 -0.9916 C 0 0 -7.4427 0.4629 1.0042 O 0 0 2.9668 2.6571 -0.5259 O 0 0 2.2902 3.9090 -0.3960 C 0 0 6.4657 -0.7118 2.2585 C 0 0 6.5910 -1.8560 -0.6678 H 0 0 6.1027 -2.8737 0.7084 H 0 0 4.8693 -2.2144 -0.3927 H 0 0 4.7900 1.0451 1.2422 H 0 0 4.5461 -0.7463 -1.2863 H 0 0 4.6582 1.0283 -1.3680 H 0 0 0.3689 2.6220 -0.2550 H 0 0 2.5103 -1.8158 -0.6912 H 0 0 -1.6777 -1.7217 1.0930 H 0 0 -2.2315 -2.6104 -0.3522 H 0 0 -2.9858 0.7015 1.6685 H 0 0 -5.3073 1.1174 2.3731 H 0 0 -6.7179 -0.6904 -1.2334 H 0 0 -4.3934 -1.0933 -1.9355 H 0 0 -7.8296 -0.2595 1.5175 H 0 0 1.7617 3.9393 0.5569 H 0 0 3.0170 4.7205 -0.4343 H 0 0 1.5758 4.0223 -1.2114 H 0 0 6.2579 0.2427 2.7421 H 0 0 6.1519 -1.5260 2.9117 H 0 0 7.5347 -0.7947 2.0625 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 24 1 0 7 8 2 0 7 33 1 0 8 16 1 0 8 9 1 0 9 10 2 0 9 11 1 0 10 34 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 35 1 0 13 36 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 18 37 1 0 19 20 2 0 19 38 1 0 20 21 1 0 20 23 1 0 21 22 2 0 21 39 1 0 22 40 1 0 23 41 1 0 24 25 1 0 25 42 1 0 25 43 1 0 25 44 1 0 26 45 1 0 26 46 1 0 26 47 1 0 M END > Phyto_00093 > Bavachinin $$$$ Phyto_00094 SciTegic07211614013D 83 87 0 0 0 0 999 V2000 0.0717 -1.9012 -0.7339 C 0 0 0.2377 -0.7330 0.2554 C 0 0 1 0 0 0 1.0158 -1.2422 1.4620 C 0 0 2.4877 -1.4889 1.0934 C 0 0 3.0776 -0.1527 0.6407 C 0 0 2 0 0 0 2.7481 0.5988 1.4002 H 0 0 2.4289 0.2663 -0.6718 C 0 0 1 0 0 0 0.9248 0.4350 -0.4311 C 0 0 1 0 0 0 0.8290 1.3316 0.2170 H 0 0 0.2050 0.7593 -1.7402 C 0 0 -1.2742 0.8466 -1.5066 C 0 0 -1.8898 0.3711 -0.4573 C 0 0 -1.1803 -0.3099 0.6719 C 0 0 1 0 0 0 -1.9617 -1.4816 1.2422 C 0 0 -3.4548 -1.1769 1.3611 C 0 0 -4.0377 -0.7732 0.0116 C 0 0 2 0 0 0 -3.4002 0.5361 -0.4454 C 0 0 1 0 0 0 -3.7286 0.7528 -1.4731 H 0 0 -3.7940 1.6863 0.4706 C 0 0 -5.3127 1.8394 0.5488 C 0 0 -5.9416 0.5314 1.0218 C 0 0 -5.5556 -0.6258 0.1100 C 0 0 -5.6415 2.9409 1.5687 C 0 0 -5.8786 2.2456 -0.8106 C 0 0 -3.7446 -1.8466 -1.0118 C 0 0 -3.0955 -1.5820 -1.9959 O 0 0 -4.2056 -3.0937 -0.8272 O 0 0 -1.0309 0.7240 1.8017 C 0 0 2.9888 1.6334 -1.0912 C 0 0 4.5053 1.6212 -1.1820 C 0 0 1 0 0 0 4.8303 2.6706 -1.3560 H 0 0 5.1649 1.1551 0.1026 C 0 0 1 0 0 0 5.0495 1.9372 0.8669 H 0 0 4.5887 -0.1462 0.6564 C 0 0 2 0 0 0 5.2046 -1.3476 -0.0575 C 0 0 5.0502 -0.2224 2.1362 C 0 0 6.4781 -0.2183 2.1907 O 0 0 6.5713 0.9773 -0.1253 O 0 0 4.9684 0.8705 -2.3015 O 0 0 2.6937 -0.7269 -1.7978 C 0 0 1.0533 -2.2890 -1.0061 H 0 0 -0.5148 -2.6923 -0.2668 H 0 0 -0.4409 -1.5491 -1.6290 H 0 0 1.0066 -0.5354 2.2879 H 0 0 0.5845 -2.1880 1.8025 H 0 0 2.5567 -2.2423 0.3212 H 0 0 3.0020 -1.8477 1.9869 H 0 0 0.5569 1.7312 -2.1089 H 0 0 0.3947 0.0174 -2.5105 H 0 0 -1.8801 1.3294 -2.2638 H 0 0 -1.8290 -2.4037 0.6890 H 0 0 -1.5849 -1.6785 2.2647 H 0 0 -3.6152 -0.3796 2.0861 H 0 0 -3.9728 -2.0743 1.7170 H 0 0 -3.4269 1.5069 1.4834 H 0 0 -3.3580 2.6174 0.1004 H 0 0 -5.6110 0.3189 2.0423 H 0 0 -7.0311 0.6389 1.0294 H 0 0 -5.9685 -1.5557 0.5197 H 0 0 -5.9728 -0.4824 -0.8861 H 0 0 -5.1895 3.8795 1.2481 H 0 0 -6.7225 3.0626 1.6363 H 0 0 -5.2455 2.6619 2.5452 H 0 0 -5.6369 1.4803 -1.5481 H 0 0 -6.9611 2.3503 -0.7369 H 0 0 -5.4416 3.1961 -1.1167 H 0 0 -3.9927 -3.7458 -1.5087 H 0 0 -0.5875 1.6364 1.4029 H 0 0 -2.0119 0.9495 2.2198 H 0 0 -0.3876 0.3185 2.5826 H 0 0 2.5689 1.8955 -2.0678 H 0 0 2.6664 2.3843 -0.3658 H 0 0 4.7972 -2.2675 0.3620 H 0 0 4.9699 -1.2980 -1.1207 H 0 0 6.2862 -1.3349 0.0769 H 0 0 4.6719 -1.1394 2.5880 H 0 0 4.6633 0.6381 2.6822 H 0 0 6.8377 -0.2641 3.0872 H 0 0 7.0147 1.7607 -0.4785 H 0 0 5.9314 0.8442 -2.3863 H 0 0 2.4536 -1.7343 -1.4577 H 0 0 2.0722 -0.4758 -2.6574 H 0 0 3.7446 -0.6807 -2.0835 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 8 1 0 2 13 1 0 2 3 1 0 3 4 1 0 3 44 1 0 3 45 1 0 4 5 1 0 4 46 1 0 4 47 1 0 5 6 1 0 5 34 1 0 5 7 1 0 7 8 1 0 7 29 1 0 7 40 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 48 1 0 10 49 1 0 11 12 2 0 11 50 1 0 12 17 1 0 12 13 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 51 1 0 14 52 1 0 15 16 1 0 15 53 1 0 15 54 1 0 16 22 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 55 1 0 19 56 1 0 20 21 1 0 20 23 1 0 20 24 1 0 21 22 1 0 21 57 1 0 21 58 1 0 22 59 1 0 22 60 1 0 23 61 1 0 23 62 1 0 23 63 1 0 24 64 1 0 24 65 1 0 24 66 1 0 25 26 2 0 25 27 1 0 27 67 1 0 28 68 1 0 28 69 1 0 28 70 1 0 29 30 1 0 29 71 1 0 29 72 1 0 30 31 1 0 30 32 1 0 30 39 1 0 32 33 1 0 32 34 1 0 32 38 1 0 34 35 1 0 34 36 1 0 35 73 1 0 35 74 1 0 35 75 1 0 36 37 1 0 36 76 1 0 36 77 1 0 37 78 1 0 38 79 1 0 39 80 1 0 40 81 1 0 40 82 1 0 40 83 1 0 M END > Phyto_00094 > Bayogenin $$$$ Phyto_00095 SciTegic07211614013D 14 14 0 0 0 0 999 V2000 2.2221 0.2872 -0.0010 C 0 0 1.3138 1.3315 0.0008 C 0 0 -0.0404 1.0722 0.0006 C 0 0 -0.4953 -0.2503 -0.0010 C 0 0 0.4288 -1.3000 0.0036 C 0 0 1.7798 -1.0243 -0.0021 C 0 0 -1.9390 -0.5359 -0.0012 C 0 0 -2.7375 0.3766 -0.0001 O 0 0 3.2816 0.4968 -0.0011 H 0 0 1.6667 2.3522 0.0021 H 0 0 -0.7480 1.8881 0.0020 H 0 0 0.0852 -2.3239 0.0069 H 0 0 2.4948 -1.8338 -0.0031 H 0 0 -2.2872 -1.5582 -0.0025 H 0 0 1 6 1 0 1 2 2 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 12 1 0 6 13 1 0 7 8 2 0 7 14 1 0 M END > Phyto_00095 > Benzaldehyde $$$$ Phyto_00096 SciTegic07211614013D 15 15 0 0 0 0 999 V2000 -2.5974 -0.0586 -0.0015 C 0 0 -1.8708 -1.2362 0.0035 C 0 0 -0.4918 -1.1995 -0.0019 C 0 0 0.1706 0.0297 -0.0008 C 0 0 -0.5689 1.2141 -0.0001 C 0 0 -1.9473 1.1628 -0.0004 C 0 0 1.6471 0.0768 0.0000 C 0 0 2.2206 1.1476 0.0014 O 0 0 2.3575 -1.0677 -0.0007 O 0 0 -3.6768 -0.0931 -0.0018 H 0 0 -2.3844 -2.1862 0.0071 H 0 0 0.0741 -2.1193 -0.0025 H 0 0 -0.0627 2.1682 0.0004 H 0 0 -2.5205 2.0782 0.0005 H 0 0 3.3211 -0.9864 -0.0001 H 0 0 1 6 1 0 1 2 2 0 1 10 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 13 1 0 6 14 1 0 7 8 2 0 7 9 1 0 9 15 1 0 M END > Phyto_00096 > Benzoic acid $$$$ Phyto_00097 SciTegic07211614013D 74 80 0 0 0 0 999 V2000 -0.4884 0.6424 4.5301 C 0 0 0.2992 1.1727 3.3303 C 0 0 2 0 0 0 0.0814 2.6539 3.0485 C 0 0 0.5722 3.0082 1.6506 C 0 0 2 0 0 0 0.1110 4.2690 1.1610 O 0 0 0.3954 1.8476 0.6584 C 0 0 2 0 0 0 0.4910 2.1113 -0.3948 H 0 0 -0.7711 0.9161 1.0111 C 0 0 0.1670 0.3121 2.0636 C 0 0 2 0 0 0 0.0168 -1.0890 2.3011 O 0 0 -0.2677 -1.8505 1.1259 C 0 0 1 0 0 0 0.3851 -1.5260 0.3155 H 0 0 -0.0293 -3.3359 1.4098 C 0 0 2 0 0 0 -0.6522 -3.6513 2.2468 H 0 0 1.3468 -3.5454 1.7331 O 0 0 -0.3938 -4.1506 0.1650 C 0 0 1 0 0 0 0.2623 -3.8704 -0.6592 H 0 0 -0.2442 -5.5439 0.4449 O 0 0 -1.8483 -3.8577 -0.2156 C 0 0 2 0 0 0 -2.5080 -4.1836 0.5885 H 0 0 -2.1774 -4.5566 -1.4178 O 0 0 -2.0165 -2.3522 -0.4368 C 0 0 1 0 0 0 -1.3867 -2.0343 -1.2677 H 0 0 -3.4801 -2.0441 -0.7590 C 0 0 -3.6257 -0.6274 -1.0415 O 0 0 -4.8624 -0.1884 -1.3460 C 0 0 -5.0860 1.2409 -1.6450 C 0 0 -4.0188 2.1406 -1.6073 C 0 0 -4.2340 3.4732 -1.8914 C 0 0 -5.5054 3.9206 -2.2042 C 0 0 -6.5683 3.0354 -2.2387 C 0 0 -6.3665 1.6993 -1.9610 C 0 0 -5.7936 -0.9678 -1.3747 O 0 0 -1.6315 -1.6519 0.7478 O 0 0 1.3608 0.7595 1.1864 C 0 0 1 0 0 0 2.0055 -0.2282 0.2119 C 0 0 3.1777 0.3814 -0.3903 O 0 0 3.8653 -0.3619 -1.2788 C 0 0 5.0688 0.1931 -1.9316 C 0 0 5.4930 1.4897 -1.6342 C 0 0 6.6201 2.0000 -2.2442 C 0 0 7.3240 1.2339 -3.1563 C 0 0 6.9064 -0.0500 -3.4592 C 0 0 5.7838 -0.5746 -2.8530 C 0 0 3.4958 -1.4884 -1.5433 O 0 0 2.2700 1.5327 2.1791 C 0 0 1 0 0 0 3.3206 1.2708 2.0534 H 0 0 2.0302 2.9265 1.8875 O 0 0 1.7702 1.1789 3.4869 O 0 0 -0.1968 -0.3888 4.7290 H 0 0 -0.2740 1.2558 5.4052 H 0 0 -1.5553 0.6826 4.3108 H 0 0 -0.9814 2.8830 3.1261 H 0 0 0.6287 3.2447 3.7831 H 0 0 0.2227 4.9984 1.7860 H 0 0 -1.0383 0.2246 0.2120 H 0 0 -1.6338 1.4303 1.4348 H 0 0 1.5699 -4.4665 1.9251 H 0 0 0.6528 -5.7998 0.7000 H 0 0 -2.0883 -5.5172 -1.3512 H 0 0 -3.7899 -2.6220 -1.6297 H 0 0 -4.1038 -2.3104 0.0944 H 0 0 -3.0266 1.7933 -1.3596 H 0 0 -3.4090 4.1697 -1.8655 H 0 0 -5.6690 4.9657 -2.4221 H 0 0 -7.5582 3.3913 -2.4832 H 0 0 -7.1969 1.0094 -1.9883 H 0 0 2.3004 -1.1292 0.7498 H 0 0 1.2900 -0.4884 -0.5681 H 0 0 4.9419 2.0904 -0.9258 H 0 0 6.9515 3.0014 -2.0123 H 0 0 8.2036 1.6397 -3.6338 H 0 0 7.4604 -0.6427 -4.1721 H 0 0 5.4589 -1.5769 -3.0903 H 0 0 1 2 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 9 1 0 2 49 1 0 2 3 1 0 3 4 1 0 3 53 1 0 3 54 1 0 4 48 1 0 4 5 1 0 4 6 1 0 5 55 1 0 6 7 1 0 6 35 1 0 6 8 1 0 8 9 1 0 8 56 1 0 8 57 1 0 9 10 1 0 9 35 1 0 10 11 1 0 11 12 1 0 11 34 1 0 11 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 15 58 1 0 16 17 1 0 16 18 1 0 16 19 1 0 18 59 1 0 19 20 1 0 19 21 1 0 19 22 1 0 21 60 1 0 22 23 1 0 22 24 1 0 22 34 1 0 24 25 1 0 24 61 1 0 24 62 1 0 25 26 1 0 26 27 1 0 26 33 2 0 27 32 1 0 27 28 2 0 28 29 1 0 28 63 1 0 29 30 2 0 29 64 1 0 30 31 1 0 30 65 1 0 31 32 2 0 31 66 1 0 32 67 1 0 35 36 1 0 35 46 1 0 36 37 1 0 36 68 1 0 36 69 1 0 37 38 1 0 38 39 1 0 38 45 2 0 39 44 1 0 39 40 2 0 40 41 1 0 40 70 1 0 41 42 2 0 41 71 1 0 42 43 1 0 42 72 1 0 43 44 2 0 43 73 1 0 44 74 1 0 46 47 1 0 46 48 1 0 46 49 1 0 M END > Phyto_00097 > Benzoylpaeoniflorin $$$$ Phyto_00098 SciTegic07211614013D 16 16 0 0 0 0 999 V2000 2.2778 0.0004 -0.2187 C 0 0 1.5983 1.1974 -0.0902 C 0 0 0.2393 1.1969 0.1628 C 0 0 -0.4401 -0.0005 0.2877 C 0 0 0.2405 -1.1974 0.1648 C 0 0 1.5985 -1.1969 -0.0934 C 0 0 -1.9216 -0.0010 0.5639 C 0 0 -2.6368 0.0009 -0.6732 O 0 0 3.3395 0.0008 -0.4167 H 0 0 2.1291 2.1328 -0.1877 H 0 0 -0.2916 2.1320 0.2632 H 0 0 -0.2895 -2.1329 0.2668 H 0 0 2.1294 -2.1321 -0.1935 H 0 0 -2.1845 -0.8918 1.1342 H 0 0 -2.1846 0.8881 1.1370 H 0 0 -3.5984 0.0007 -0.5716 H 0 0 1 6 1 0 1 2 2 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 12 1 0 6 13 1 0 7 8 1 0 7 14 1 0 7 15 1 0 8 16 1 0 M END > Phyto_00098 > Benzyl alcohol $$$$ Phyto_00099 SciTegic07211614013D 28 29 0 0 0 0 999 V2000 4.8154 -1.0831 -0.0006 C 0 0 4.2400 -0.6995 -1.1976 C 0 0 3.0886 0.0655 -1.1972 C 0 0 2.5129 0.4473 0.0002 C 0 0 3.0914 0.0685 1.1971 C 0 0 4.2396 -0.7013 1.1967 C 0 0 1.2579 1.2816 0.0006 C 0 0 0.0969 0.4096 -0.0002 O 0 0 -1.1129 1.0020 0.0000 C 0 0 -1.1958 2.2138 0.0009 O 0 0 -2.3389 0.1778 -0.0008 C 0 0 -3.5945 0.7885 -0.0005 C 0 0 -4.7352 0.0129 -0.0008 C 0 0 -4.6372 -1.3673 -0.0014 C 0 0 -3.3961 -1.9791 0.0041 C 0 0 -2.2473 -1.2155 -0.0013 C 0 0 5.7146 -1.6813 -0.0009 H 0 0 4.6899 -0.9978 -2.1330 H 0 0 2.6391 0.3652 -2.1323 H 0 0 2.6441 0.3705 2.1326 H 0 0 4.6890 -1.0013 2.1319 H 0 0 1.2400 1.9113 -0.8889 H 0 0 1.2397 1.9100 0.8910 H 0 0 -3.6724 1.8657 0.0003 H 0 0 -5.7071 0.4840 -0.0003 H 0 0 -5.5335 -1.9699 -0.0016 H 0 0 -3.3267 -3.0568 0.0082 H 0 0 -1.2792 -1.6942 -0.0015 H 0 0 1 6 1 0 1 2 2 0 1 17 1 0 2 3 1 0 2 18 1 0 3 4 2 0 3 19 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 24 1 0 13 14 2 0 13 25 1 0 14 15 1 0 14 26 1 0 15 16 2 0 15 27 1 0 16 28 1 0 M END > Phyto_00099 > Benzyl benzoate $$$$ Phyto_00100 SciTegic07211614013D 32 33 0 0 0 0 999 V2000 -5.8548 1.3379 0.0005 C 0 0 -5.2939 0.9360 -1.1973 C 0 0 -4.1780 0.1201 -1.1986 C 0 0 -3.6233 -0.2942 -0.0021 C 0 0 -4.1877 0.1030 1.1956 C 0 0 -5.3004 0.9232 1.1970 C 0 0 -2.4071 -1.1841 -0.0036 C 0 0 -1.2271 -0.3780 0.0037 O 0 0 -0.0434 -1.0251 0.0035 C 0 0 -0.0150 -2.2409 -0.0028 O 0 0 1.2056 -0.2645 0.0047 C 0 0 2.3895 -0.9116 -0.0012 C 0 0 3.6465 -0.1461 0.0000 C 0 0 3.6180 1.2521 0.0014 C 0 0 4.8000 1.9621 0.0088 C 0 0 6.0124 1.2946 0.0023 C 0 0 6.0490 -0.0890 -0.0049 C 0 0 4.8757 -0.8132 -0.0061 C 0 0 -6.7264 1.9757 0.0015 H 0 0 -5.7272 1.2597 -2.1321 H 0 0 -3.7397 -0.1939 -2.1344 H 0 0 -3.7570 -0.2243 2.1304 H 0 0 -5.7389 1.2369 2.1328 H 0 0 -2.4149 -1.8086 -0.8968 H 0 0 -2.4196 -1.8179 0.8831 H 0 0 1.1804 0.8152 0.0102 H 0 0 2.4147 -1.9913 -0.0068 H 0 0 2.6727 1.7744 0.0012 H 0 0 4.7797 3.0419 0.0151 H 0 0 6.9349 1.8563 0.0032 H 0 0 6.9990 -0.6026 -0.0100 H 0 0 4.9058 -1.8928 -0.0114 H 0 0 1 6 1 0 1 2 2 0 1 19 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 21 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 22 1 0 6 23 1 0 7 8 1 0 7 24 1 0 7 25 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 26 1 0 12 13 1 0 12 27 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 28 1 0 15 16 2 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 2 0 17 31 1 0 18 32 1 0 M END > Phyto_00100 > Benzyl cinnamate $$$$ Phyto_00101 SciTegic07211614013D 43 47 0 0 0 0 999 V2000 -6.4027 1.9386 -0.2357 C 0 0 -5.6884 0.7024 -0.1740 O 0 0 -4.3305 0.7747 -0.1415 C 0 0 -3.5864 -0.3878 -0.0775 C 0 0 -2.1821 -0.3065 -0.0469 C 0 0 -1.3752 -1.4492 0.0296 C 0 0 -0.0623 -1.3501 0.0463 N 0 3 0.5548 -0.1667 -0.0287 C 0 0 -0.1566 1.0201 -0.0784 C 0 0 -1.5594 0.9699 -0.0887 C 0 0 -2.3476 2.1282 -0.1423 C 0 0 -3.7058 2.0224 -0.1690 C 0 0 2.0389 -0.1122 -0.0879 C 0 0 2.6990 1.0911 0.1838 C 0 0 4.0845 1.0735 0.1454 C 0 0 4.7904 -0.1030 -0.1552 C 0 0 4.1280 -1.2934 -0.4322 C 0 0 2.7434 -1.2738 -0.3963 C 0 0 1.9706 -2.5338 -0.6981 C 0 0 0.7169 -2.5876 0.1690 C 0 0 6.1158 0.1630 -0.1175 O 0 0 6.2385 1.4139 0.5909 C 0 0 4.9729 2.0692 0.3670 O 0 0 -4.2047 -1.5976 -0.0480 O 0 0 -4.5302 -2.1286 1.2381 C 0 0 -6.1624 2.5411 0.6402 H 0 0 -6.1165 2.4789 -1.1380 H 0 0 -7.4740 1.7386 -0.2564 H 0 0 -1.8363 -2.4247 0.0757 H 0 0 0.3592 1.9685 -0.1086 H 0 0 -1.8796 3.1013 -0.1620 H 0 0 -4.3081 2.9178 -0.2118 H 0 0 2.1529 1.9942 0.4130 H 0 0 4.6711 -2.1971 -0.6664 H 0 0 2.5952 -3.4018 -0.4869 H 0 0 1.6847 -2.5401 -1.7499 H 0 0 1.0077 -2.7256 1.2103 H 0 0 0.1014 -3.4306 -0.1452 H 0 0 6.3938 1.2365 1.6551 H 0 0 7.0558 2.0068 0.1803 H 0 0 -3.6180 -2.2516 1.8220 H 0 0 -5.2025 -1.4434 1.7546 H 0 0 -5.0184 -3.0958 1.1189 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 3 12 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 29 1 0 7 20 1 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 30 1 0 10 11 1 0 11 12 2 0 11 31 1 0 12 32 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 33 1 0 15 23 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 17 34 1 0 18 19 1 0 19 20 1 0 19 35 1 0 19 36 1 0 20 37 1 0 20 38 1 0 21 22 1 0 22 23 1 0 22 39 1 0 22 40 1 0 24 25 1 0 25 41 1 0 25 42 1 0 25 43 1 0 M CHG 1 7 1 M END > Phyto_00101 > Berberine $$$$ Phyto_00102 SciTegic07211614013D 47 49 0 0 0 0 999 V2000 -6.1972 2.1866 0.3169 C 0 0 -7.0164 0.9226 0.2718 C 0 0 -6.4765 -0.1931 -0.1524 C 0 0 -5.0797 -0.1868 -0.7181 C 0 0 -4.1913 -1.1205 0.1064 C 0 0 -2.7945 -1.1143 -0.4593 C 0 0 -1.8870 -0.3156 0.0454 C 0 0 -0.4607 -0.3976 -0.4340 C 0 0 0.4220 -0.3645 0.6893 O 0 0 1.7517 -0.4298 0.4297 C 0 0 2.4921 0.7410 0.2229 C 0 0 1.8499 2.0542 0.2822 C 0 0 2.6186 3.1555 0.0729 C 0 0 3.9947 3.0099 -0.1922 C 0 0 4.6700 4.0054 -0.3829 O 0 0 4.5802 1.8035 -0.2458 O 0 0 3.8754 0.6662 -0.0472 C 0 0 4.5031 -0.5637 -0.1084 C 0 0 3.7776 -1.7314 0.0953 C 0 0 2.3985 -1.6633 0.3649 C 0 0 1.9595 -3.0565 0.5234 C 0 0 3.0497 -3.8131 0.3463 C 0 0 4.1189 -3.0362 0.0947 O 0 0 -2.4418 -2.0267 -1.6056 C 0 0 -8.4567 0.9419 0.7147 C 0 0 -6.2407 2.6826 -0.6528 H 0 0 -6.5964 2.8512 1.0831 H 0 0 -5.1619 1.9404 0.5529 H 0 0 -7.0324 -1.1174 -0.0966 H 0 0 -4.6769 0.8253 -0.6802 H 0 0 -5.1052 -0.5292 -1.7526 H 0 0 -4.5941 -2.1327 0.0685 H 0 0 -4.1659 -0.7782 1.1409 H 0 0 -2.1611 0.4015 0.8050 H 0 0 -0.2481 0.4480 -1.0882 H 0 0 -0.3148 -1.3276 -0.9834 H 0 0 0.7934 2.1461 0.4865 H 0 0 2.1755 4.1397 0.1094 H 0 0 5.5618 -0.6175 -0.3153 H 0 0 0.9589 -3.4008 0.7393 H 0 0 3.0682 -4.8917 0.3981 H 0 0 -1.9978 -2.9432 -1.2171 H 0 0 -3.3437 -2.2697 -2.1675 H 0 0 -1.7287 -1.5271 -2.2615 H 0 0 -8.5119 0.7231 1.7811 H 0 0 -8.8824 1.9269 0.5234 H 0 0 -9.0175 0.1897 0.1599 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 2 0 6 24 1 0 7 8 1 0 7 34 1 0 8 9 1 0 8 35 1 0 8 36 1 0 9 10 1 0 10 20 1 0 10 11 2 0 11 17 1 0 11 12 1 0 12 13 2 0 12 37 1 0 13 14 1 0 13 38 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 39 1 0 19 23 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 40 1 0 22 23 1 0 22 41 1 0 24 42 1 0 24 43 1 0 24 44 1 0 25 45 1 0 25 46 1 0 25 47 1 0 M END > Phyto_00102 > Bergamottin $$$$ Phyto_00103 SciTegic07211614013D 24 26 0 0 0 0 999 V2000 1.1294 3.0795 -0.7703 C 0 0 0.9844 2.2843 0.4081 O 0 0 0.7315 0.9634 0.2322 C 0 0 -0.5873 0.4984 0.1527 C 0 0 -1.7153 1.4255 0.2456 C 0 0 -2.9731 0.9182 0.1557 C 0 0 -3.1590 -0.4664 -0.0267 C 0 0 -4.2918 -0.9069 -0.1055 O 0 0 -2.1215 -1.3131 -0.1164 O 0 0 -0.8439 -0.8767 -0.0354 C 0 0 0.2068 -1.7698 -0.1314 C 0 0 1.5190 -1.3195 -0.0485 C 0 0 1.7810 0.0507 0.1340 C 0 0 3.2448 0.1691 0.1768 C 0 0 3.7236 -1.0718 0.0249 C 0 0 2.7110 -1.9477 -0.1075 O 0 0 1.9595 2.6991 -1.3655 H 0 0 0.2111 3.0326 -1.3556 H 0 0 1.3282 4.1136 -0.4886 H 0 0 -1.5530 2.4840 0.3854 H 0 0 -3.8278 1.5748 0.2244 H 0 0 0.0071 -2.8219 -0.2711 H 0 0 3.8189 1.0748 0.3052 H 0 0 4.7716 -1.3323 0.0112 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 3 13 1 0 3 4 2 0 4 10 1 0 4 5 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 22 1 0 12 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 23 1 0 15 16 1 0 15 24 1 0 M END > Phyto_00103 > Bergapten $$$$ Phyto_00104 SciTegic07211614013D 39 41 0 0 0 0 999 V2000 -4.0113 -2.5344 1.0268 C 0 0 -3.7669 -1.8781 -0.2188 O 0 0 -2.9798 -0.7708 -0.1886 C 0 0 -3.5545 0.4842 -0.0074 C 0 0 -2.7551 1.6121 0.0319 C 0 0 -1.3738 1.4903 -0.1222 C 0 0 -0.7977 0.2286 -0.3160 C 0 0 -1.6015 -0.8946 -0.3449 C 0 0 -1.0461 -2.1227 -0.5265 O 0 0 0.6865 0.1114 -0.5014 C 0 0 1 0 0 0 0.9074 0.1103 -1.5687 H 0 0 1.3871 1.3092 0.1443 C 0 0 1 0 0 0 1.2338 1.2686 1.2227 H 0 0 2.8824 1.2215 -0.1578 C 0 0 2 0 0 0 3.0428 1.2621 -1.2351 H 0 0 3.4061 -0.1112 0.3936 C 0 0 1 0 0 0 3.3025 -0.1201 1.4787 H 0 0 2.6050 -1.2702 -0.2012 C 0 0 2 0 0 0 2.7703 -1.3084 -1.2780 H 0 0 1.2080 -1.0900 0.0583 O 0 0 3.0695 -2.5842 0.4299 C 0 0 2.4064 -3.6787 -0.2060 O 0 0 4.7845 -0.2596 0.0471 O 0 0 3.5658 2.3067 0.4724 O 0 0 0.8084 2.5340 -0.3776 O 0 0 -0.5098 2.6900 -0.0782 C 0 0 -0.9622 3.7789 0.2152 O 0 0 -4.9019 0.6007 0.1360 O 0 0 -4.5039 -1.8435 1.7111 H 0 0 -3.0646 -2.8597 1.4580 H 0 0 -4.6520 -3.4006 0.8615 H 0 0 -3.1996 2.5855 0.1772 H 0 0 -0.9767 -2.3898 -1.4533 H 0 0 4.1470 -2.6881 0.3015 H 0 0 2.8289 -2.5817 1.4930 H 0 0 2.6532 -4.5455 0.1445 H 0 0 5.1834 -1.0816 0.3637 H 0 0 4.5209 2.3112 0.3208 H 0 0 -5.2060 0.5472 1.0524 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 28 1 0 5 6 2 0 5 32 1 0 6 26 1 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 33 1 0 10 11 1 0 10 20 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 25 1 0 14 15 1 0 14 16 1 0 14 24 1 0 16 17 1 0 16 18 1 0 16 23 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 21 34 1 0 21 35 1 0 22 36 1 0 23 37 1 0 24 38 1 0 25 26 1 0 26 27 2 0 28 39 1 0 M END > Phyto_00104 > Bergenin $$$$ Phyto_00105 SciTegic07211614013D 82 86 0 0 0 0 999 V2000 4.5604 2.7139 -1.6228 C 0 0 4.2008 2.5534 -0.1682 C 0 0 3.9134 3.6069 0.5556 C 0 0 4.1718 1.1789 0.4549 C 0 0 2 0 0 0 3.9444 1.2461 1.5143 H 0 0 5.5416 0.4852 0.2283 C 0 0 5.2421 -0.7909 -0.6069 C 0 0 3.7972 -1.1141 -0.1828 C 0 0 1 0 0 0 3.1539 0.2943 -0.2638 C 0 0 1 0 0 0 3.1237 0.6145 -1.3111 H 0 0 1.7567 0.2271 0.3044 C 0 0 1 0 0 0 1.8143 -0.1309 1.3393 H 0 0 1.0975 1.6054 0.3437 C 0 0 -0.3177 1.4906 0.9263 C 0 0 -1.1316 0.5195 0.0772 C 0 0 2 0 0 0 -1.1148 0.9261 -0.9591 H 0 0 -2.6136 0.5343 0.4576 C 0 0 1 0 0 0 -3.1649 1.9388 0.1438 C 0 0 -4.6636 1.9717 0.4288 C 0 0 -5.4005 0.9932 -0.4753 C 0 0 1 0 0 0 -5.3046 1.3234 -1.5162 H 0 0 -4.8543 -0.4301 -0.3605 C 0 0 -3.3451 -0.4664 -0.4280 C 0 0 2 0 0 0 -3.0775 -0.1819 -1.4804 H 0 0 -2.7659 -1.8650 -0.2316 C 0 0 -1.3189 -1.8485 -0.7514 C 0 0 -0.4866 -0.8569 0.0621 C 0 0 1 0 0 0 0.9232 -0.7407 -0.5460 C 0 0 2 0 0 0 1.5758 -2.1157 -0.6440 C 0 0 3.0368 -2.0349 -1.1113 C 0 0 0.8078 -0.1966 -1.9756 C 0 0 -0.3304 -1.4260 1.4810 C 0 0 -5.4121 -1.1063 0.8911 C 0 0 -5.4110 -1.2072 -1.5801 C 0 0 -6.7921 0.9870 -0.1329 O 0 0 -2.8092 0.2785 1.9457 C 0 0 3.8108 -1.6636 1.2436 C 0 0 4.4142 -2.9590 1.2493 O 0 0 4.7658 1.7352 -2.0564 H 0 0 3.7295 3.1792 -2.1533 H 0 0 5.4458 3.3435 -1.7109 H 0 0 3.9342 4.5903 0.1098 H 0 0 3.6558 3.4918 1.5981 H 0 0 5.9925 0.2199 1.1822 H 0 0 6.2044 1.1478 -0.3285 H 0 0 5.9110 -1.6026 -0.3305 H 0 0 5.2906 -0.5804 -1.6718 H 0 0 1.0561 2.0501 -0.6437 H 0 0 1.6803 2.2592 1.0024 H 0 0 -0.7832 2.4804 0.8937 H 0 0 -0.2538 1.1666 1.9595 H 0 0 -2.9822 2.1635 -0.9057 H 0 0 -2.6568 2.6684 0.7723 H 0 0 -4.8726 1.7611 1.4734 H 0 0 -5.0329 2.9877 0.2189 H 0 0 -2.7891 -2.1647 0.8075 H 0 0 -3.3252 -2.5946 -0.8218 H 0 0 -0.8987 -2.8499 -0.6452 H 0 0 -1.3391 -1.5721 -1.8025 H 0 0 1.0168 -2.7029 -1.3859 H 0 0 1.5276 -2.6456 0.2996 H 0 0 3.0915 -1.6678 -2.1356 H 0 0 3.4819 -3.0362 -1.0763 H 0 0 0.3352 0.7853 -1.9536 H 0 0 1.8024 -0.1114 -2.4133 H 0 0 0.2038 -0.8772 -2.5757 H 0 0 0.2994 -2.3150 1.4487 H 0 0 0.1314 -0.6768 2.1241 H 0 0 -1.3112 -1.6897 1.8767 H 0 0 -6.4864 -1.2515 0.7774 H 0 0 -4.9273 -2.0728 1.0286 H 0 0 -5.2206 -0.4768 1.7601 H 0 0 -5.0723 -0.7305 -2.5000 H 0 0 -5.0517 -2.2358 -1.5504 H 0 0 -6.5005 -1.2017 -1.5479 H 0 0 -7.2244 1.8466 -0.2282 H 0 0 -3.8432 0.4902 2.2179 H 0 0 -2.5809 -0.7638 2.1683 H 0 0 -2.1434 0.9261 2.5162 H 0 0 4.3826 -0.9936 1.8857 H 0 0 2.7884 -1.7375 1.6143 H 0 0 4.4567 -3.3692 2.1239 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 3 2 0 2 4 1 0 3 42 1 0 3 43 1 0 4 5 1 0 4 9 1 0 4 6 1 0 6 7 1 0 6 44 1 0 6 45 1 0 7 8 1 0 7 46 1 0 7 47 1 0 8 30 1 0 8 9 1 0 8 37 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 28 1 0 11 13 1 0 13 14 1 0 13 48 1 0 13 49 1 0 14 15 1 0 14 50 1 0 14 51 1 0 15 16 1 0 15 27 1 0 15 17 1 0 17 23 1 0 17 18 1 0 17 36 1 0 18 19 1 0 18 52 1 0 18 53 1 0 19 20 1 0 19 54 1 0 19 55 1 0 20 21 1 0 20 22 1 0 20 35 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 56 1 0 25 57 1 0 26 27 1 0 26 58 1 0 26 59 1 0 27 28 1 0 27 32 1 0 28 29 1 0 28 31 1 0 29 30 1 0 29 60 1 0 29 61 1 0 30 62 1 0 30 63 1 0 31 64 1 0 31 65 1 0 31 66 1 0 32 67 1 0 32 68 1 0 32 69 1 0 33 70 1 0 33 71 1 0 33 72 1 0 34 73 1 0 34 74 1 0 34 75 1 0 35 76 1 0 36 77 1 0 36 78 1 0 36 79 1 0 37 38 1 0 37 80 1 0 37 81 1 0 38 82 1 0 M END > Phyto_00105 > Betulin $$$$ Phyto_00106 SciTegic07211614013D 81 85 0 0 0 0 999 V2000 -4.5285 -2.7945 -1.6223 C 0 0 -4.1426 -2.5795 -0.1815 C 0 0 -3.8585 -3.6063 0.5808 C 0 0 -4.0836 -1.1808 0.3835 C 0 0 2 0 0 0 -3.8373 -1.2108 1.4409 H 0 0 -5.4294 -0.4892 0.1582 C 0 0 -5.1412 0.7042 -0.7659 C 0 0 -3.6893 1.0515 -0.3625 C 0 0 1 0 0 0 -3.0647 -0.3435 -0.3886 C 0 0 1 0 0 0 -3.0369 -0.7132 -1.4215 H 0 0 -1.6543 -0.2565 0.1840 C 0 0 1 0 0 0 -1.7142 0.1404 1.2054 H 0 0 -0.9981 -1.6345 0.2824 C 0 0 0.4089 -1.4971 0.8795 C 0 0 1.2357 -0.5546 0.0093 C 0 0 2 0 0 0 1.2443 -1.0018 -1.0105 H 0 0 2.7079 -0.5424 0.4247 C 0 0 1 0 0 0 3.2818 -1.9508 0.1707 C 0 0 4.7659 -1.9614 0.5241 C 0 0 5.5404 -0.9975 -0.3616 C 0 0 1 0 0 0 5.5291 -1.3688 -1.3933 H 0 0 4.9642 0.4181 -0.3451 C 0 0 3.4589 0.4302 -0.4753 C 0 0 2 0 0 0 3.2378 0.0978 -1.5240 H 0 0 2.8597 1.8298 -0.3629 C 0 0 1.4261 1.7757 -0.9154 C 0 0 0.5836 0.8156 -0.0754 C 0 0 1 0 0 0 -0.8175 0.6693 -0.6972 C 0 0 2 0 0 0 -1.4706 2.0436 -0.8641 C 0 0 -2.9214 1.9396 -1.3352 C 0 0 -0.6838 0.0600 -2.0985 C 0 0 0.4051 1.4452 1.3151 C 0 0 5.5597 1.1409 -1.5805 C 0 0 5.4611 1.1707 0.8890 C 0 0 6.9048 -0.9467 0.0772 O 0 0 2.8651 -0.2361 1.9079 C 0 0 -3.6990 1.6523 1.0186 C 0 0 -3.2302 1.0384 1.9477 O 0 0 -4.2284 2.8696 1.2172 O 0 0 -3.6338 -2.7771 -2.2445 H 0 0 -5.0241 -3.7599 -1.7255 H 0 0 -5.2068 -2.0022 -1.9389 H 0 0 -3.5819 -3.4522 1.6133 H 0 0 -3.9007 -4.6069 0.1766 H 0 0 -6.1234 -1.1765 -0.3265 H 0 0 -5.8435 -0.1491 1.1051 H 0 0 -5.8089 1.5358 -0.5505 H 0 0 -5.1914 0.4122 -1.8116 H 0 0 -1.5910 -2.2608 0.9592 H 0 0 -0.9461 -2.1178 -0.6855 H 0 0 0.8757 -2.4864 0.8888 H 0 0 0.3291 -1.1359 1.8994 H 0 0 3.1499 -2.2006 -0.8809 H 0 0 2.7504 -2.6688 0.7919 H 0 0 5.1523 -2.9792 0.3520 H 0 0 4.9260 -1.7332 1.5737 H 0 0 3.4270 2.5358 -0.9741 H 0 0 2.8556 2.1799 0.6606 H 0 0 1.4725 1.4495 -1.9510 H 0 0 0.9950 2.7767 -0.8674 H 0 0 -0.9073 2.5953 -1.6313 H 0 0 -1.4275 2.6197 0.0520 H 0 0 -2.9700 1.5257 -2.3422 H 0 0 -3.3699 2.9399 -1.3470 H 0 0 -1.6740 -0.0619 -2.5376 H 0 0 -0.0867 0.7211 -2.7266 H 0 0 -0.1958 -0.9120 -2.0270 H 0 0 -0.0911 0.7336 1.9752 H 0 0 1.3816 1.7018 1.7259 H 0 0 -0.2018 2.3466 1.2306 H 0 0 5.1936 2.1671 -1.6125 H 0 0 6.6474 1.1453 -1.5095 H 0 0 5.2569 0.6187 -2.4880 H 0 0 5.1431 0.6435 1.7885 H 0 0 6.5494 1.2270 0.8665 H 0 0 5.0451 2.1782 0.8921 H 0 0 7.3444 -1.8078 0.0954 H 0 0 2.6901 0.8259 2.0801 H 0 0 2.1429 -0.8204 2.4781 H 0 0 3.8747 -0.4944 2.2272 H 0 0 -4.2117 3.2134 2.1209 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 2 0 2 4 1 0 3 43 1 0 3 44 1 0 4 5 1 0 4 9 1 0 4 6 1 0 6 7 1 0 6 45 1 0 6 46 1 0 7 8 1 0 7 47 1 0 7 48 1 0 8 30 1 0 8 9 1 0 8 37 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 28 1 0 11 13 1 0 13 14 1 0 13 49 1 0 13 50 1 0 14 15 1 0 14 51 1 0 14 52 1 0 15 16 1 0 15 27 1 0 15 17 1 0 17 23 1 0 17 18 1 0 17 36 1 0 18 19 1 0 18 53 1 0 18 54 1 0 19 20 1 0 19 55 1 0 19 56 1 0 20 21 1 0 20 22 1 0 20 35 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 57 1 0 25 58 1 0 26 27 1 0 26 59 1 0 26 60 1 0 27 28 1 0 27 32 1 0 28 29 1 0 28 31 1 0 29 30 1 0 29 61 1 0 29 62 1 0 30 63 1 0 30 64 1 0 31 65 1 0 31 66 1 0 31 67 1 0 32 68 1 0 32 69 1 0 32 70 1 0 33 71 1 0 33 72 1 0 33 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 35 77 1 0 36 78 1 0 36 79 1 0 36 80 1 0 37 38 2 0 37 39 1 0 39 81 1 0 M END > Phyto_00106 > Betulinic acid $$$$ Phyto_00107 SciTegic07211614013D 58 63 0 0 0 0 999 V2000 -4.0352 -3.1010 -0.4091 C 0 0 -4.1134 -4.3423 -1.0008 C 0 0 -2.9650 -4.9568 -1.4855 C 0 0 -1.7341 -4.3205 -1.3797 C 0 0 -1.6475 -3.0772 -0.7934 C 0 0 -2.8000 -2.4553 -0.3049 C 0 0 -2.7120 -1.1240 0.3242 C 0 0 -3.8508 -0.5436 0.7903 C 0 0 -3.7848 0.7330 1.3966 C 0 0 -4.7858 1.2833 1.8263 O 0 0 -2.4606 1.3718 1.4895 C 0 0 -1.3492 0.6855 0.9766 C 0 0 -1.5114 -0.5304 0.4149 O 0 0 -0.0836 1.2750 1.0552 C 0 0 0.0602 2.5339 1.6461 C 0 0 -1.0459 3.2081 2.1454 C 0 0 -2.3033 2.6357 2.0742 C 0 0 -3.3808 3.2957 2.5695 O 0 0 1.2896 3.1037 1.7269 O 0 0 1.1008 0.5659 0.5199 C 0 0 1.5813 0.8372 -0.7500 C 0 0 2.6435 0.2001 -1.2634 O 0 0 3.4907 -0.5038 -0.4863 C 0 0 4.7368 -0.8784 -0.9686 C 0 0 5.5996 -1.6135 -0.1711 C 0 0 5.2324 -1.9867 1.1170 C 0 0 3.9939 -1.6267 1.6159 C 0 0 3.1224 -0.8739 0.8195 C 0 0 1.8040 -0.4489 1.3217 C 0 0 1.3228 -0.9115 2.3428 O 0 0 3.6281 -1.9957 2.8696 O 0 0 6.8169 -1.9727 -0.6528 O 0 0 0.9030 1.8598 -1.5640 C 0 0 -0.4852 1.8170 -1.7303 C 0 0 -1.1156 2.7783 -2.4885 C 0 0 -0.3735 3.7839 -3.0967 C 0 0 1.0066 3.8277 -2.9387 C 0 0 1.6454 2.8739 -2.1781 C 0 0 -0.9988 4.7262 -3.8480 O 0 0 -3.0459 -6.1824 -2.0637 O 0 0 -4.9276 -2.6258 -0.0293 H 0 0 -5.0680 -4.8405 -1.0847 H 0 0 -0.8441 -4.8017 -1.7574 H 0 0 -0.6904 -2.5837 -0.7109 H 0 0 -4.7982 -1.0539 0.6986 H 0 0 -0.9234 4.1821 2.5957 H 0 0 -3.5643 3.1069 3.4999 H 0 0 1.5198 3.6521 0.9645 H 0 0 5.0350 -0.5961 -1.9675 H 0 0 5.9132 -2.5620 1.7268 H 0 0 3.8683 -1.3559 3.5537 H 0 0 6.8237 -2.8259 -1.1080 H 0 0 -1.0622 1.0336 -1.2615 H 0 0 -2.1878 2.7485 -2.6142 H 0 0 1.5789 4.6112 -3.4130 H 0 0 2.7180 2.9085 -2.0562 H 0 0 -1.0818 4.4927 -4.7827 H 0 0 -2.9406 -6.9173 -1.4441 H 0 0 1 6 1 0 1 2 2 0 1 41 1 0 2 3 1 0 2 42 1 0 3 4 2 0 3 40 1 0 4 5 1 0 4 43 1 0 5 6 2 0 5 44 1 0 6 7 1 0 7 13 1 0 7 8 2 0 8 9 1 0 8 45 1 0 9 10 2 0 9 11 1 0 11 17 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 2 0 16 46 1 0 17 18 1 0 18 47 1 0 19 48 1 0 20 29 1 0 20 21 2 0 21 22 1 0 21 33 1 0 22 23 1 0 23 28 1 0 23 24 2 0 24 25 1 0 24 49 1 0 25 26 2 0 25 32 1 0 26 27 1 0 26 50 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 31 51 1 0 32 52 1 0 33 38 1 0 33 34 2 0 34 35 1 0 34 53 1 0 35 36 2 0 35 54 1 0 36 37 1 0 36 39 1 0 37 38 2 0 37 55 1 0 38 56 1 0 39 57 1 0 40 58 1 0 M END > Phyto_00107 > I3,II8-Biapigenin $$$$ Phyto_00108 SciTegic07211614013D 44 49 0 0 0 0 999 V2000 1.3489 2.9821 -0.6019 C 0 0 0.2145 2.0881 -0.8700 N 0 0 -0.6909 2.6713 -1.8728 C 0 0 -1.6267 1.5733 -2.3789 C 0 0 -2.2551 0.8541 -1.2127 C 0 0 -3.3814 0.0791 -1.4449 C 0 0 -3.9886 -0.6035 -0.4058 C 0 0 -3.4592 -0.5143 0.8794 C 0 0 -2.3399 0.2664 1.1064 C 0 0 -1.7357 0.9499 0.0612 C 0 0 -0.5203 1.7874 0.3627 C 0 0 1 0 0 0 -0.8329 2.7200 0.8324 H 0 0 0.3941 1.0242 1.3230 C 0 0 1 0 0 0 -0.1625 0.7255 2.2113 H 0 0 0.9660 -0.1913 0.6373 C 0 0 2.3560 -0.0260 0.6413 C 0 0 3.1668 -1.0108 0.0645 C 0 0 2.5814 -2.1392 -0.5043 C 0 0 1.2040 -2.2839 -0.4976 C 0 0 0.4007 -1.3089 0.0733 C 0 0 3.5713 -2.9415 -0.9954 O 0 0 4.7373 -2.1014 -1.0848 C 0 0 4.5189 -1.1050 -0.0686 O 0 0 2.6618 1.2501 1.3061 C 0 0 3.7799 1.6943 1.4760 O 0 0 1.5274 1.8541 1.6985 O 0 0 -4.2212 -1.2748 1.7187 O 0 0 -4.9714 -2.1573 0.8635 C 0 0 -5.0841 -1.4170 -0.3708 O 0 0 1.0489 3.7441 0.1174 H 0 0 2.1784 2.4042 -0.1943 H 0 0 1.6612 3.4612 -1.5299 H 0 0 -0.1091 3.0686 -2.7045 H 0 0 -1.2765 3.4716 -1.4204 H 0 0 -1.0590 0.8623 -2.9791 H 0 0 -2.4089 2.0209 -2.9920 H 0 0 -3.7875 0.0081 -2.4431 H 0 0 -1.9310 0.3407 2.1032 H 0 0 0.7536 -3.1604 -0.9395 H 0 0 -0.6727 -1.4288 0.0753 H 0 0 4.8005 -1.6373 -2.0690 H 0 0 5.6411 -2.6727 -0.8732 H 0 0 -4.4328 -3.0927 0.7114 H 0 0 -5.9600 -2.3470 1.2815 H 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 33 1 0 3 34 1 0 4 5 1 0 4 35 1 0 4 36 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 37 1 0 7 29 1 0 7 8 2 0 8 9 1 0 8 27 1 0 9 10 2 0 9 38 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 26 1 0 13 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 24 1 0 17 23 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 19 39 1 0 20 40 1 0 21 22 1 0 22 23 1 0 22 41 1 0 22 42 1 0 24 25 2 0 24 26 1 0 27 28 1 0 28 29 1 0 28 43 1 0 28 44 1 0 M END > Phyto_00108 > (+)-Bicuculline $$$$ Phyto_00109 SciTegic07211614013D 41 44 0 0 0 0 999 V2000 1.6770 -2.0109 -1.5411 C 0 0 1.9718 -1.6793 -0.0768 C 0 0 3.0289 -0.5754 -0.0067 C 0 0 2.4925 -2.9299 0.6344 C 0 0 0.6889 -1.2010 0.6061 C 0 0 2 0 0 0 -0.5419 -1.9375 0.0668 C 0 0 -1.6148 -1.0854 0.7522 C 0 0 1 0 0 0 -1.6152 -1.1590 1.8397 H 0 0 -1.2044 0.2894 0.2112 C 0 0 2 0 0 0 0.3250 0.2184 0.1839 C 0 0 0.9297 0.7525 -1.1179 C 0 0 2 0 0 0 1.2878 -0.0679 -1.7398 H 0 0 2.0802 1.6034 -0.6485 C 0 0 3.0137 1.9458 -1.3348 O 0 0 1.9167 1.9248 0.6385 O 0 0 0.7159 1.3226 1.1710 C 0 0 1 0 0 0 0.9106 0.8968 2.1554 H 0 0 -0.4337 2.2059 1.2360 O 0 0 -1.5334 1.4370 1.1249 C 0 0 -2.5967 1.6349 1.6635 O 0 0 -0.0254 1.5419 -1.8298 O 0 0 -1.8726 0.2693 -1.1640 C 0 0 -3.0756 -0.6089 -0.9447 C 0 0 -4.0603 -0.6226 -1.6448 O 0 0 -2.8947 -1.3706 0.1387 O 0 0 0.7853 -1.3141 2.0273 O 0 0 0.8330 -1.4136 -1.8860 H 0 0 2.5537 -1.7856 -2.1483 H 0 0 1.4342 -3.0696 -1.6321 H 0 0 2.8129 0.0816 0.8358 H 0 0 4.0138 -1.0233 0.1250 H 0 0 3.0131 0.0020 -0.9311 H 0 0 1.7394 -3.7163 0.5845 H 0 0 3.4064 -3.2706 0.1479 H 0 0 2.7025 -2.6937 1.6776 H 0 0 -0.5724 -2.9729 0.4059 H 0 0 -0.6075 -1.8707 -1.0192 H 0 0 0.3066 1.9047 -2.6624 H 0 0 -2.1770 1.2734 -1.4594 H 0 0 -1.2075 -0.1670 -1.9093 H 0 0 0.8804 -2.2228 2.3440 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 30 1 0 3 31 1 0 3 32 1 0 4 33 1 0 4 34 1 0 4 35 1 0 5 10 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 36 1 0 6 37 1 0 7 8 1 0 7 25 1 0 7 9 1 0 9 19 1 0 9 10 1 0 9 22 1 0 10 16 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 21 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 21 38 1 0 22 23 1 0 22 39 1 0 22 40 1 0 23 24 2 0 23 25 1 0 26 41 1 0 M END > Phyto_00109 > (-)-Bilobalide $$$$ Phyto_00110 SciTegic07211614013D 33 35 0 0 0 0 999 V2000 6.3987 0.8816 1.0292 C 0 0 5.8745 0.0524 -0.0099 O 0 0 4.5258 -0.1106 -0.0479 C 0 0 3.9515 -0.9036 -1.0318 C 0 0 2.5830 -1.0710 -1.0731 C 0 0 1.7766 -0.4428 -0.1255 C 0 0 2.3558 0.3575 0.8578 C 0 0 3.7254 0.5166 0.8969 C 0 0 0.3046 -0.6208 -0.1670 C 0 0 -0.2583 -1.8374 0.0489 C 0 0 -1.5740 -2.0491 0.0049 O 0 0 -2.4495 -1.0271 0.0562 C 0 0 -3.7885 -1.2619 0.3358 C 0 0 -4.6862 -0.2070 0.3775 C 0 0 -4.2640 1.0964 0.1389 C 0 0 -2.9339 1.3535 -0.1387 C 0 0 -2.0209 0.2929 -0.1741 C 0 0 -0.5909 0.5199 -0.4442 C 0 0 -0.1729 1.5829 -0.8708 O 0 0 -2.5173 2.6231 -0.3751 O 0 0 -5.9930 -0.4488 0.6539 O 0 0 6.1266 0.4647 1.9989 H 0 0 7.4845 0.9269 0.9449 H 0 0 5.9849 1.8857 0.9363 H 0 0 4.5768 -1.3903 -1.7656 H 0 0 2.1367 -1.6878 -1.8391 H 0 0 1.7333 0.8491 1.5907 H 0 0 4.1752 1.1336 1.6608 H 0 0 0.3900 -2.6721 0.2710 H 0 0 -4.1316 -2.2690 0.5214 H 0 0 -4.9754 1.9084 0.1707 H 0 0 -2.5558 2.8828 -1.3058 H 0 0 -6.5345 -0.6239 -0.1279 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 2 0 5 26 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 27 1 0 8 28 1 0 9 18 1 0 9 10 2 0 10 11 1 0 10 29 1 0 11 12 1 0 12 17 1 0 12 13 2 0 13 14 1 0 13 30 1 0 14 15 2 0 14 21 1 0 15 16 1 0 15 31 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 20 32 1 0 21 33 1 0 M END > Phyto_00110 > Biochanin A $$$$ Phyto_00111 SciTegic07211614013D 42 42 0 0 0 0 999 V2000 5.3037 1.5277 0.0403 C 0 0 3.9551 0.8558 0.0153 C 0 0 2.9092 1.6000 -0.1515 C 0 0 1.5043 1.0754 -0.2083 C 0 0 1.4467 -0.3404 0.3695 C 0 0 2 0 0 0 1.5984 -0.3023 1.4482 H 0 0 2.5559 -1.1790 -0.2780 C 0 0 3.9081 -0.6344 0.1858 C 0 0 0.0842 -0.9656 0.0636 C 0 0 2 0 0 0 -0.0727 -1.1316 -1.4493 C 0 0 -1.0253 -0.0556 0.5945 C 0 0 -2.3878 -0.6809 0.2886 C 0 0 -3.4806 0.2154 0.8115 C 0 0 -4.4260 0.6337 0.0068 C 0 0 -4.4206 0.2185 -1.4418 C 0 0 -5.5188 1.5299 0.5298 C 0 0 -0.0057 -2.2444 0.6950 O 0 0 5.1770 2.6019 -0.0946 H 0 0 5.7873 1.3363 0.9982 H 0 0 5.9223 1.1310 -0.7647 H 0 0 3.0568 2.6647 -0.2568 H 0 0 1.1672 1.0567 -1.2447 H 0 0 0.8511 1.7286 0.3702 H 0 0 2.4532 -2.2204 0.0270 H 0 0 2.4865 -1.1032 -1.3631 H 0 0 4.7034 -1.0907 -0.4035 H 0 0 4.0525 -0.8825 1.2373 H 0 0 -0.0041 -0.1562 -1.9309 H 0 0 0.7177 -1.7799 -1.8275 H 0 0 -1.0433 -1.5770 -1.6672 H 0 0 -0.9568 0.9198 0.1129 H 0 0 -0.9136 0.0627 1.6723 H 0 0 -2.4996 -0.7991 -0.7892 H 0 0 -2.4563 -1.6563 0.7702 H 0 0 -3.4844 0.5130 1.8497 H 0 0 -4.4795 -0.8679 -1.5087 H 0 0 -5.2778 0.6607 -1.9497 H 0 0 -3.5009 0.5623 -1.9150 H 0 0 -5.2173 2.5718 0.4213 H 0 0 -6.4337 1.3556 -0.0364 H 0 0 -5.6958 1.3107 1.5827 H 0 0 0.0853 -2.2152 1.6572 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 8 1 0 2 3 2 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 4 23 1 0 5 6 1 0 5 7 1 0 5 9 1 0 7 8 1 0 7 24 1 0 7 25 1 0 8 26 1 0 8 27 1 0 9 10 1 0 9 11 1 0 9 17 1 0 10 28 1 0 10 29 1 0 10 30 1 0 11 12 1 0 11 31 1 0 11 32 1 0 12 13 1 0 12 33 1 0 12 34 1 0 13 14 2 0 13 35 1 0 14 15 1 0 14 16 1 0 15 36 1 0 15 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 16 41 1 0 17 42 1 0 M END > Phyto_00111 > (-)-a-Bisabolol $$$$ Phyto_00112 SciTegic07211614013D 43 44 0 0 0 0 999 V2000 5.3437 0.2481 -0.6578 C 0 0 3.8769 0.1433 -0.3282 C 0 0 3.3988 -1.0304 -0.0784 C 0 0 1.9639 -1.2946 0.2728 C 0 0 1.0966 -0.0955 -0.1166 C 0 0 2 0 0 0 1.0275 -0.0306 -1.2025 H 0 0 1.7518 1.1768 0.4354 C 0 0 3.0675 1.4069 -0.3115 C 0 0 -0.3143 -0.2572 0.4887 C 0 0 2 0 0 0 -0.8512 -1.6208 0.0571 C 0 0 -2.3524 -1.7089 0.3294 C 0 0 -3.0594 -0.5930 -0.4393 C 0 0 1 0 0 0 -4.1327 -0.6381 -0.2348 H 0 0 -2.5211 0.7696 -0.0057 C 0 0 -1.1143 0.8110 0.0395 O 0 0 -3.0054 1.8142 -1.0340 C 0 0 -3.1274 1.1477 1.3516 C 0 0 -2.8476 -0.7669 -1.8430 O 0 0 -0.1639 -0.2291 2.0149 C 0 0 5.9125 0.3980 0.2599 H 0 0 5.6734 -0.6702 -1.1437 H 0 0 5.5061 1.0922 -1.3279 H 0 0 4.0722 -1.8735 -0.1253 H 0 0 1.8805 -1.4676 1.3457 H 0 0 1.6182 -2.1794 -0.2617 H 0 0 1.9514 1.0539 1.4999 H 0 0 1.0885 2.0277 0.2797 H 0 0 2.8530 1.7121 -1.3356 H 0 0 3.6342 2.1924 0.1885 H 0 0 -0.6623 -1.7667 -1.0082 H 0 0 -0.3351 -2.4061 0.6155 H 0 0 -2.7247 -2.6773 -0.0200 H 0 0 -2.5516 -1.6223 1.3945 H 0 0 -4.0952 1.8261 -1.0542 H 0 0 -2.6365 2.8002 -0.7515 H 0 0 -2.6265 1.5540 -2.0223 H 0 0 -2.8559 0.3962 2.0929 H 0 0 -2.7443 2.1197 1.6625 H 0 0 -4.2128 1.1961 1.2639 H 0 0 -3.1807 -1.6056 -2.1901 H 0 0 0.2756 0.7208 2.3192 H 0 0 -1.1440 -0.3411 2.4787 H 0 0 0.4834 -1.0470 2.3313 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 8 1 0 2 3 2 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 7 1 0 5 9 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 28 1 0 8 29 1 0 9 15 1 0 9 10 1 0 9 19 1 0 10 11 1 0 10 30 1 0 10 31 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 14 1 0 12 18 1 0 14 15 1 0 14 16 1 0 14 17 1 0 16 34 1 0 16 35 1 0 16 36 1 0 17 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 19 41 1 0 19 42 1 0 19 43 1 0 M END > Phyto_00112 > Bisabolol oxide A $$$$ Phyto_00113 SciTegic07211614013D 39 40 0 0 0 0 999 V2000 -6.0946 -1.0700 -0.0014 C 0 0 -7.3420 -0.4889 -0.0033 C 0 0 -7.4666 0.8961 0.0128 C 0 0 -6.3329 1.7014 0.0183 C 0 0 -5.0806 1.1310 0.0145 C 0 0 -4.9491 -0.2637 0.0046 C 0 0 -3.6160 -0.8778 0.0001 C 0 0 -2.5092 -0.0952 0.0059 C 0 0 -1.2305 -0.6843 0.0015 C 0 0 -1.1190 -1.8938 -0.0074 O 0 0 0.0000 0.1857 0.0080 C 0 0 1.2305 -0.6843 0.0016 C 0 0 1.1190 -1.8939 -0.0074 O 0 0 2.5092 -0.0952 0.0060 C 0 0 3.6160 -0.8778 0.0001 C 0 0 4.9491 -0.2637 0.0047 C 0 0 5.0806 1.1310 0.0092 C 0 0 6.3329 1.7014 0.0184 C 0 0 7.4666 0.8961 0.0124 C 0 0 7.3420 -0.4889 0.0026 C 0 0 6.0946 -1.0700 -0.0013 C 0 0 8.6992 1.4640 0.0157 O 0 0 -8.6992 1.4639 0.0165 O 0 0 -5.9990 -2.1458 -0.0090 H 0 0 -8.2258 -1.1096 -0.0125 H 0 0 -6.4354 2.7765 0.0260 H 0 0 -4.2008 1.7574 0.0189 H 0 0 -3.5169 -1.9532 -0.0079 H 0 0 -2.6083 0.9802 0.0139 H 0 0 0.0000 0.8216 -0.8772 H 0 0 0.0000 0.8084 0.9027 H 0 0 2.6083 0.9802 0.0140 H 0 0 3.5169 -1.9532 -0.0078 H 0 0 4.2008 1.7574 0.0098 H 0 0 6.4354 2.7765 0.0260 H 0 0 8.2258 -1.1096 -0.0017 H 0 0 5.9990 -2.1458 -0.0092 H 0 0 9.0559 1.6348 -0.8667 H 0 0 -9.0564 1.6345 -0.8657 H 0 0 1 6 1 0 1 2 2 0 1 24 1 0 2 3 1 0 2 25 1 0 3 4 2 0 3 23 1 0 4 5 1 0 4 26 1 0 5 6 2 0 5 27 1 0 6 7 1 0 7 8 2 0 7 28 1 0 8 9 1 0 8 29 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 30 1 0 11 31 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 32 1 0 15 16 1 0 15 33 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 34 1 0 18 19 2 0 18 35 1 0 19 20 1 0 19 22 1 0 20 21 2 0 20 36 1 0 21 37 1 0 22 38 1 0 23 39 1 0 M END > Phyto_00113 > Bisdemethoxycurcumin $$$$ Phyto_00114 SciTegic07211614013D 35 38 0 0 0 0 999 V2000 -5.0864 1.4454 0.1329 C 0 0 -3.8384 0.6036 0.0637 C 0 0 -3.9260 -0.7802 0.1708 C 0 0 -2.7905 -1.5713 0.1028 C 0 0 -1.5425 -0.9877 -0.0711 C 0 0 -1.4547 0.4134 -0.1646 C 0 0 -2.6054 1.2070 -0.1068 C 0 0 -2.5129 2.5563 -0.2168 O 0 0 -0.1150 1.0106 -0.3155 C 0 0 0.0453 2.1805 -0.6191 O 0 0 1.0130 0.1016 -0.0759 C 0 0 0.7841 -1.2383 0.0136 C 0 0 -0.4387 -1.7543 -0.1480 O 0 0 1.9543 -2.1521 0.2944 C 0 0 3.1487 -1.6251 -0.2819 O 0 0 3.4458 -0.3215 -0.0491 C 0 0 4.7528 0.1090 0.0766 C 0 0 5.0185 1.4473 0.3077 C 0 0 3.9849 2.3603 0.4136 C 0 0 2.6723 1.9437 0.2908 C 0 0 2.3970 0.6035 0.0609 C 0 0 1.6906 -3.4418 -0.2616 O 0 0 -5.1395 -1.3634 0.3435 O 0 0 -5.2820 1.7206 1.1693 H 0 0 -4.9495 2.3478 -0.4630 H 0 0 -5.9304 0.8768 -0.2576 H 0 0 -2.8762 -2.6446 0.1858 H 0 0 -2.3969 3.0128 0.6277 H 0 0 2.0861 -2.2479 1.3722 H 0 0 5.5654 -0.5976 -0.0057 H 0 0 6.0407 1.7814 0.4065 H 0 0 4.2040 3.4025 0.5931 H 0 0 1.8660 2.6574 0.3731 H 0 0 2.3999 -4.0836 -0.1203 H 0 0 -5.3959 -1.4709 1.2697 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 27 1 0 5 13 1 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 8 28 1 0 9 10 2 0 9 11 1 0 11 21 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 22 1 0 14 29 1 0 15 16 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 30 1 0 18 19 2 0 18 31 1 0 19 20 1 0 19 32 1 0 20 21 2 0 20 33 1 0 22 34 1 0 23 35 1 0 M END > Phyto_00114 > Boeravinone B $$$$ Phyto_00115 SciTegic07211614013D 45 48 0 0 0 0 999 V2000 -3.1257 3.5163 0.2130 C 0 0 -3.0477 2.0496 0.2382 N 0 0 -4.1326 1.4529 -0.5431 C 0 0 -4.2035 -0.0469 -0.3099 C 0 0 -2.8424 -0.6715 -0.1885 C 0 0 -2.7647 -2.0572 -0.1135 C 0 0 -1.5408 -2.6962 -0.0298 C 0 0 -0.3705 -1.9468 -0.0105 C 0 0 -0.4468 -0.5556 -0.0749 C 0 0 -1.6871 0.0797 -0.1613 C 0 0 -1.7392 1.5833 -0.2432 C 0 0 2 0 0 0 -1.6051 1.8898 -1.2806 H 0 0 -0.6445 2.2116 0.6167 C 0 0 0.6968 1.6143 0.2885 C 0 0 1.8348 2.3937 0.3193 C 0 0 3.0744 1.8234 0.0716 C 0 0 3.1761 0.4625 -0.2052 C 0 0 2.0355 -0.3208 -0.2476 C 0 0 0.7911 0.2582 -0.0229 C 0 0 4.3946 -0.0965 -0.4340 O 0 0 4.4236 -1.4978 -0.7121 C 0 0 4.1935 2.5953 0.0987 O 0 0 0.8383 -2.5645 0.0650 O 0 0 1.3029 -2.9241 1.3677 C 0 0 -1.4830 -4.0532 0.0391 O 0 0 -4.0463 3.8395 0.6990 H 0 0 -2.2694 3.9349 0.7418 H 0 0 -3.1194 3.8628 -0.8204 H 0 0 -3.9587 1.6434 -1.6021 H 0 0 -5.0784 1.9071 -0.2476 H 0 0 -4.7312 -0.5095 -1.1440 H 0 0 -4.7611 -0.2343 0.6078 H 0 0 -3.6720 -2.6429 -0.1211 H 0 0 -0.6144 3.2854 0.4317 H 0 0 -0.8685 2.0352 1.6687 H 0 0 1.7603 3.4489 0.5372 H 0 0 2.1117 -1.3780 -0.4549 H 0 0 4.0045 -2.0446 0.1326 H 0 0 3.8347 -1.7031 -1.6060 H 0 0 5.4538 -1.8147 -0.8749 H 0 0 4.4221 2.9868 -0.7555 H 0 0 0.6422 -3.6793 1.7934 H 0 0 2.3138 -3.3250 1.2951 H 0 0 1.3069 -2.0422 2.0082 H 0 0 -1.4285 -4.4888 -0.8225 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 33 1 0 7 8 2 0 7 25 1 0 8 9 1 0 8 23 1 0 9 19 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 34 1 0 13 35 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 36 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 37 1 0 20 21 1 0 21 38 1 0 21 39 1 0 21 40 1 0 22 41 1 0 23 24 1 0 24 42 1 0 24 43 1 0 24 44 1 0 25 45 1 0 M END > Phyto_00115 > Boldine $$$$ Phyto_00116 SciTegic07211614013D 29 30 0 0 0 0 999 V2000 0.0559 -2.2407 0.5046 C 0 0 -0.1127 -0.7335 0.3028 C 0 0 1 0 0 0 -0.3855 0.1143 1.5827 C 0 0 -0.0106 1.5593 1.1816 C 0 0 0.4535 1.4485 -0.3029 C 0 0 1 0 0 0 1.0645 2.2666 -0.6843 H 0 0 1.1234 0.0291 -0.2922 C 0 0 1.4701 -0.4523 -1.7025 C 0 0 2.3363 -0.0260 0.6388 C 0 0 -0.8526 1.1448 -1.0986 C 0 0 -1.2275 -0.3002 -0.6974 C 0 0 2 0 0 0 -1.2263 -0.9499 -1.5726 H 0 0 -2.5072 -0.3246 -0.0619 O 0 0 0.2864 -2.7117 -0.4510 H 0 0 0.8698 -2.4246 1.2060 H 0 0 -0.8683 -2.6596 0.9027 H 0 0 -1.4385 0.0576 1.8587 H 0 0 0.2412 -0.2281 2.4061 H 0 0 0.8020 1.9286 1.8072 H 0 0 -0.8792 2.2131 1.2603 H 0 0 2.1852 0.2345 -2.1553 H 0 0 1.9077 -1.4492 -1.6487 H 0 0 0.5644 -0.4853 -2.3081 H 0 0 2.0292 0.2358 1.6514 H 0 0 2.7523 -1.0334 0.6342 H 0 0 3.0913 0.6805 0.2940 H 0 0 -0.6670 1.2055 -2.1710 H 0 0 -1.6434 1.8369 -0.8092 H 0 0 -3.2347 -0.0389 -0.6313 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 7 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 17 1 0 3 18 1 0 4 5 1 0 4 19 1 0 4 20 1 0 5 6 1 0 5 7 1 0 5 10 1 0 7 8 1 0 7 9 1 0 8 21 1 0 8 22 1 0 8 23 1 0 9 24 1 0 9 25 1 0 9 26 1 0 10 11 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 13 1 0 13 29 1 0 M END > Phyto_00116 > Borneol $$$$ Phyto_00117 SciTegic07211614013D 34 35 0 0 0 0 999 V2000 4.0663 0.6430 0.3815 C 0 0 2.8243 -0.1133 -0.0139 C 0 0 2.9189 -1.1878 -0.5583 O 0 0 1.6129 0.4068 0.2386 O 0 0 0.4608 -0.3769 -0.1699 C 0 0 2 0 0 0 0.7055 -1.4391 -0.1758 H 0 0 -0.0605 0.0718 -1.5784 C 0 0 -1.5147 0.5736 -1.3236 C 0 0 2 0 0 0 -2.1705 0.6274 -2.1926 H 0 0 -1.3356 1.8987 -0.5216 C 0 0 -0.8267 1.4520 0.8680 C 0 0 -0.7468 -0.1026 0.7775 C 0 0 1 0 0 0 -1.9604 -0.4006 -0.1722 C 0 0 -1.9840 -1.8595 -0.6325 C 0 0 -3.2932 0.0193 0.4509 C 0 0 -0.7333 -0.8504 2.1122 C 0 0 4.3572 0.3604 1.3932 H 0 0 4.8740 0.4019 -0.3095 H 0 0 3.8661 1.7139 0.3468 H 0 0 -0.0648 -0.7692 -2.2717 H 0 0 0.5579 0.8808 -1.9673 H 0 0 -2.2893 2.4182 -0.4281 H 0 0 -0.6004 2.5404 -1.0073 H 0 0 0.1596 1.8724 1.0646 H 0 0 -1.5302 1.7518 1.6447 H 0 0 -2.0633 -2.5133 0.2360 H 0 0 -2.8404 -2.0200 -1.2875 H 0 0 -1.0652 -2.0845 -1.1741 H 0 0 -3.2770 1.0896 0.6564 H 0 0 -4.1047 -0.2056 -0.2412 H 0 0 -3.4474 -0.5270 1.3814 H 0 0 -1.6374 -0.6110 2.6720 H 0 0 -0.6942 -1.9238 1.9269 H 0 0 0.1414 -0.5491 2.6886 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 7 1 0 7 8 1 0 7 20 1 0 7 21 1 0 8 9 1 0 8 13 1 0 8 10 1 0 10 11 1 0 10 22 1 0 10 23 1 0 11 12 1 0 11 24 1 0 11 25 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 1 0 14 26 1 0 14 27 1 0 14 28 1 0 15 29 1 0 15 30 1 0 15 31 1 0 16 32 1 0 16 33 1 0 16 34 1 0 M END > Phyto_00117 > (-)-Bornyl acetate $$$$ Phyto_00118 SciTegic07211614013D 81 85 0 0 0 0 999 V2000 3.6412 2.2497 -1.2441 C 0 0 4.0760 1.2039 -0.2097 C 0 0 1 0 0 0 3.4912 1.5543 1.1541 C 0 0 1.9738 1.7147 1.0675 C 0 0 1.2947 0.4703 0.5173 C 0 0 2 0 0 0 2.0433 -0.1523 -0.6200 C 0 0 1.4509 -0.7065 -1.6454 C 0 0 -0.0347 -0.7783 -1.8406 C 0 0 -0.7564 -0.4669 -0.5310 C 0 0 1 0 0 0 -0.5759 -1.3322 0.1431 H 0 0 -0.1563 0.7757 0.1063 C 0 0 1 0 0 0 -0.9476 1.2653 1.3118 C 0 0 -2.4453 1.3676 0.9838 C 0 0 -2.9216 -0.0297 0.5872 C 0 0 2 0 0 0 -2.4941 -0.7226 1.3556 H 0 0 -2.2727 -0.4272 -0.7326 C 0 0 2 0 0 0 -2.7342 -1.8492 -1.0989 C 0 0 -4.2551 -1.8793 -1.2151 C 0 0 -4.8968 -1.5333 0.1214 C 0 0 2 0 0 0 -5.9858 -1.4933 -0.0068 H 0 0 -4.4222 -0.1850 0.6634 C 0 0 1 0 0 0 -4.8343 -0.1488 2.1567 C 0 0 -5.1623 0.9324 -0.0229 C 0 0 -4.5480 1.8254 -0.5570 O 0 0 -6.5044 0.9365 -0.0415 O 0 0 -4.5963 -2.5572 1.0764 O 0 0 -2.6615 0.5018 -1.8764 C 0 0 -0.0943 1.9163 -0.9249 C 0 0 3.5625 -0.1674 -0.6418 C 0 0 2 0 0 0 3.8923 -0.3648 -1.6712 H 0 0 4.0843 -1.2581 0.2847 C 0 0 5.6127 -1.2632 0.3265 C 0 0 6.1244 0.1080 0.7620 C 0 0 5.6027 1.2060 -0.1555 C 0 0 6.0701 -2.3092 1.3552 C 0 0 6.1820 -1.6388 -1.0400 C 0 0 1.2470 -0.5607 1.6551 C 0 0 3.9998 3.2330 -0.9395 H 0 0 4.0614 1.9951 -2.2170 H 0 0 2.5533 2.2644 -1.3108 H 0 0 3.9284 2.4992 1.4961 H 0 0 3.7427 0.7793 1.8771 H 0 0 1.7376 2.6175 0.5176 H 0 0 1.6020 1.8770 2.0985 H 0 0 2.0843 -1.1442 -2.4072 H 0 0 -0.3175 -0.0983 -2.6387 H 0 0 -0.2916 -1.7981 -2.1562 H 0 0 -0.8500 0.5996 2.1665 H 0 0 -0.5916 2.2593 1.6011 H 0 0 -2.9645 1.7014 1.8852 H 0 0 -2.6062 2.0908 0.1970 H 0 0 -2.4062 -2.5392 -0.3234 H 0 0 -2.2885 -2.1300 -2.0530 H 0 0 -4.5614 -2.8979 -1.4980 H 0 0 -4.6047 -1.2069 -1.9928 H 0 0 -4.5324 0.8029 2.5940 H 0 0 -5.9156 -0.2593 2.2380 H 0 0 -4.3447 -0.9646 2.6886 H 0 0 -6.9350 1.6746 -0.4941 H 0 0 -4.8688 -3.4434 0.8018 H 0 0 -2.0857 0.2443 -2.7653 H 0 0 -3.7251 0.3921 -2.0880 H 0 0 -2.4517 1.5334 -1.5939 H 0 0 0.3924 1.5594 -1.8326 H 0 0 -1.1054 2.2479 -1.1612 H 0 0 0.4741 2.7494 -0.5115 H 0 0 3.7234 -1.0954 1.3021 H 0 0 3.7316 -2.2328 -0.0609 H 0 0 5.8036 0.3049 1.7884 H 0 0 7.2189 0.1061 0.7385 H 0 0 6.0001 1.0797 -1.1630 H 0 0 5.9376 2.1788 0.2223 H 0 0 5.7032 -3.2925 1.0612 H 0 0 7.1592 -2.3253 1.3972 H 0 0 5.6725 -2.0515 2.3368 H 0 0 5.8499 -0.9143 -1.7836 H 0 0 7.2710 -1.6376 -0.9927 H 0 0 5.8315 -2.6324 -1.3190 H 0 0 0.5959 -0.1955 2.4494 H 0 0 2.2515 -0.7128 2.0500 H 0 0 0.8597 -1.5054 1.2734 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 29 1 0 2 34 1 0 2 3 1 0 3 4 1 0 3 41 1 0 3 42 1 0 4 5 1 0 4 43 1 0 4 44 1 0 5 11 1 0 5 6 1 0 5 37 1 0 6 7 2 0 6 29 1 0 7 8 1 0 7 45 1 0 8 9 1 0 8 46 1 0 8 47 1 0 9 10 1 0 9 16 1 0 9 11 1 0 11 12 1 0 11 28 1 0 12 13 1 0 12 48 1 0 12 49 1 0 13 14 1 0 13 50 1 0 13 51 1 0 14 15 1 0 14 21 1 0 14 16 1 0 16 17 1 0 16 27 1 0 17 18 1 0 17 52 1 0 17 53 1 0 18 19 1 0 18 54 1 0 18 55 1 0 19 20 1 0 19 21 1 0 19 26 1 0 21 22 1 0 21 23 1 0 22 56 1 0 22 57 1 0 22 58 1 0 23 24 2 0 23 25 1 0 25 59 1 0 26 60 1 0 27 61 1 0 27 62 1 0 27 63 1 0 28 64 1 0 28 65 1 0 28 66 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 67 1 0 31 68 1 0 32 33 1 0 32 35 1 0 32 36 1 0 33 34 1 0 33 69 1 0 33 70 1 0 34 71 1 0 34 72 1 0 35 73 1 0 35 74 1 0 35 75 1 0 36 76 1 0 36 77 1 0 36 78 1 0 37 79 1 0 37 80 1 0 37 81 1 0 M END > Phyto_00118 > a-Boswellic acid $$$$ Phyto_00119 SciTegic07211614013D 81 85 0 0 0 0 999 V2000 6.2464 2.3496 -1.0277 C 0 0 5.7110 1.2172 -0.1500 C 0 0 2 0 0 0 6.0584 1.3486 0.8726 H 0 0 6.1963 -0.1273 -0.6968 C 0 0 5.6815 -1.2481 0.2040 C 0 0 4.1535 -1.2424 0.2479 C 0 0 2 0 0 0 3.5839 -1.5639 -1.1288 C 0 0 2.0659 -1.7216 -1.0676 C 0 0 1.3802 -0.4913 -0.4951 C 0 0 2 0 0 0 2.1160 0.0999 0.6691 C 0 0 1.5087 0.6198 1.7049 C 0 0 0.0208 0.6699 1.8881 C 0 0 -0.6837 0.4167 0.5567 C 0 0 1 0 0 0 -0.4883 1.3052 -0.0819 H 0 0 -0.0775 -0.8043 -0.1187 C 0 0 1 0 0 0 -0.8548 -1.2317 -1.3580 C 0 0 -2.3540 -1.3626 -1.0390 C 0 0 -2.8399 0.0183 -0.5991 C 0 0 2 0 0 0 -2.4082 0.7385 -1.3414 H 0 0 -2.2023 0.3737 0.7376 C 0 0 2 0 0 0 -2.6671 1.7842 1.1419 C 0 0 -4.1889 1.8105 1.2468 C 0 0 -4.8219 1.5014 -0.1024 C 0 0 2 0 0 0 -5.9120 1.4524 0.0193 H 0 0 -4.3396 0.1726 -0.6831 C 0 0 1 0 0 0 -4.7399 0.1836 -2.1801 C 0 0 -5.0824 -0.9688 -0.0402 C 0 0 -4.4704 -1.8659 0.4894 O 0 0 -6.4244 -0.9895 -0.0555 O 0 0 -4.5228 2.5557 -1.0254 O 0 0 -2.6063 -0.5883 1.8486 C 0 0 -0.0428 -1.9874 0.8627 C 0 0 3.6330 0.1185 0.7061 C 0 0 2 0 0 0 3.9598 0.2919 1.7425 H 0 0 4.1777 1.2366 -0.1754 C 0 0 1 0 0 0 3.8558 1.1030 -1.2069 H 0 0 3.6965 2.5958 0.3387 C 0 0 1.3547 0.5683 -1.6072 C 0 0 3.7103 -2.3122 1.2539 C 0 0 5.8876 3.3056 -0.6464 H 0 0 7.3362 2.3378 -1.0112 H 0 0 5.8970 2.2124 -2.0511 H 0 0 5.8233 -0.2672 -1.7104 H 0 0 7.2871 -0.1404 -0.7075 H 0 0 6.0683 -1.1074 1.2149 H 0 0 6.0273 -2.2096 -0.1773 H 0 0 4.0247 -2.5013 -1.4855 H 0 0 3.8468 -0.7748 -1.8324 H 0 0 1.8220 -2.6386 -0.5438 H 0 0 1.7077 -1.8585 -2.1068 H 0 0 2.1303 1.0316 2.4893 H 0 0 -0.2491 1.6698 2.2522 H 0 0 -0.2632 -0.0537 2.6472 H 0 0 -0.7648 -0.5139 -2.1695 H 0 0 -0.4906 -2.2032 -1.7018 H 0 0 -2.5112 -2.1120 -0.2774 H 0 0 -2.8658 -1.6699 -1.9540 H 0 0 -2.2301 2.0347 2.1090 H 0 0 -2.3319 2.4980 0.3921 H 0 0 -4.5445 1.1165 2.0038 H 0 0 -4.4981 2.8198 1.5564 H 0 0 -5.8170 0.3260 -2.2671 H 0 0 -4.2234 0.9979 -2.6883 H 0 0 -4.4607 -0.7655 -2.6378 H 0 0 -6.8568 -1.7426 0.3698 H 0 0 -4.8002 3.4319 -0.7249 H 0 0 -2.4272 -1.6135 1.5246 H 0 0 -2.0161 -0.3810 2.7412 H 0 0 -3.6647 -0.4584 2.0747 H 0 0 -1.0619 -2.2939 1.0985 H 0 0 0.4913 -2.8215 0.4076 H 0 0 0.4668 -1.6856 1.7778 H 0 0 4.0476 2.7430 1.3600 H 0 0 4.0921 3.3863 -0.2991 H 0 0 2.6070 2.6259 0.3212 H 0 0 0.9375 1.4960 -1.2156 H 0 0 2.3698 0.7475 -1.9616 H 0 0 0.7388 0.2131 -2.4334 H 0 0 4.0744 -3.2876 0.9311 H 0 0 4.1197 -2.0786 2.2367 H 0 0 2.6218 -2.3306 1.3087 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 2 35 1 0 2 4 1 0 4 5 1 0 4 43 1 0 4 44 1 0 5 6 1 0 5 45 1 0 5 46 1 0 6 33 1 0 6 7 1 0 6 39 1 0 7 8 1 0 7 47 1 0 7 48 1 0 8 9 1 0 8 49 1 0 8 50 1 0 9 15 1 0 9 10 1 0 9 38 1 0 10 11 2 0 10 33 1 0 11 12 1 0 11 51 1 0 12 13 1 0 12 52 1 0 12 53 1 0 13 14 1 0 13 20 1 0 13 15 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 54 1 0 16 55 1 0 17 18 1 0 17 56 1 0 17 57 1 0 18 19 1 0 18 25 1 0 18 20 1 0 20 21 1 0 20 31 1 0 21 22 1 0 21 58 1 0 21 59 1 0 22 23 1 0 22 60 1 0 22 61 1 0 23 24 1 0 23 25 1 0 23 30 1 0 25 26 1 0 25 27 1 0 26 62 1 0 26 63 1 0 26 64 1 0 27 28 2 0 27 29 1 0 29 65 1 0 30 66 1 0 31 67 1 0 31 68 1 0 31 69 1 0 32 70 1 0 32 71 1 0 32 72 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 73 1 0 37 74 1 0 37 75 1 0 38 76 1 0 38 77 1 0 38 78 1 0 39 79 1 0 39 80 1 0 39 81 1 0 M END > Phyto_00119 > beta-Boswellic acid $$$$ Phyto_00120 SciTegic07211614013D 80 84 0 0 0 0 999 V2000 6.4334 -1.9570 1.3596 C 0 0 5.8129 -1.0022 0.3387 C 0 0 2 0 0 0 6.1481 -1.2666 -0.6630 H 0 0 6.2321 0.4347 0.6584 C 0 0 5.6410 1.3662 -0.3983 C 0 0 4.1146 1.2765 -0.3968 C 0 0 2 0 0 0 3.5972 2.1496 -1.5478 C 0 0 3.5590 1.7885 0.9279 C 0 0 2.0368 1.8700 0.8809 C 0 0 1.3905 0.5402 0.5237 C 0 0 2 0 0 0 1.3587 -0.3060 1.8028 C 0 0 2.1440 -0.2302 -0.5169 C 0 0 3.6546 -0.1613 -0.6152 C 0 0 2 0 0 0 3.9593 -0.4800 -1.6220 H 0 0 4.2860 -1.1008 0.4090 C 0 0 1 0 0 0 3.9653 -0.8324 1.4145 H 0 0 3.8754 -2.5469 0.1155 C 0 0 1.5229 -1.0038 -1.4171 C 0 0 0.0641 -1.1784 -1.4155 C 0 0 -0.7015 -0.5682 -0.2648 C 0 0 1 0 0 0 -0.5762 -1.2555 0.6015 H 0 0 -0.0613 0.7682 0.0719 C 0 0 2 0 0 0 0.0258 1.6305 -1.1992 C 0 0 -0.8343 1.5511 1.1206 C 0 0 -2.3238 1.6282 0.7495 C 0 0 -2.8538 0.1984 0.6626 C 0 0 2 0 0 0 -2.4609 -0.3181 1.5767 H 0 0 -2.2075 -0.5216 -0.5172 C 0 0 1 0 0 0 -2.5406 0.1265 -1.8547 C 0 0 -2.7241 -1.9713 -0.5443 C 0 0 -4.2454 -1.9760 -0.6625 C 0 0 -4.8702 -1.3103 0.5567 C 0 0 1 0 0 0 -5.9584 -1.2817 0.4326 H 0 0 -4.5692 -2.0780 1.7272 O 0 0 -4.3597 0.1184 0.7492 C 0 0 2 0 0 0 -5.0546 1.0467 -0.2100 C 0 0 -6.3956 1.0889 -0.2505 O 0 0 -4.4055 1.7539 -0.9437 O 0 0 -4.7858 0.5422 2.1769 C 0 0 -0.4701 -1.8129 -2.3048 O 0 0 6.0892 -1.6934 2.3597 H 0 0 6.1335 -2.9795 1.1299 H 0 0 7.5198 -1.8787 1.3169 H 0 0 7.3202 0.5072 0.6415 H 0 0 5.8652 0.7132 1.6450 H 0 0 6.0136 1.0778 -1.3829 H 0 0 5.9416 2.3930 -0.1886 H 0 0 2.5081 2.1126 -1.5706 H 0 0 3.9227 3.1790 -1.3976 H 0 0 3.9933 1.7775 -2.4926 H 0 0 3.8692 1.1288 1.7394 H 0 0 3.9643 2.7873 1.1243 H 0 0 1.6927 2.1489 1.8971 H 0 0 1.7315 2.6822 0.2322 H 0 0 0.7767 0.2107 2.5659 H 0 0 0.9008 -1.2716 1.5883 H 0 0 2.3761 -0.4584 2.1630 H 0 0 4.2133 -2.8251 -0.8828 H 0 0 4.3304 -3.2103 0.8511 H 0 0 2.7902 -2.6346 0.1693 H 0 0 2.1146 -1.5115 -2.1683 H 0 0 0.4608 1.0430 -2.0078 H 0 0 -0.9736 1.9582 -1.4852 H 0 0 0.6521 2.5013 -1.0053 H 0 0 -0.7564 1.0846 2.1019 H 0 0 -0.4400 2.5695 1.1839 H 0 0 -2.8392 2.1759 1.5415 H 0 0 -2.4495 2.1614 -0.1833 H 0 0 -2.3700 1.2011 -1.7902 H 0 0 -1.9041 -0.2965 -2.6319 H 0 0 -3.5861 -0.0614 -2.0991 H 0 0 -2.4222 -2.4711 0.3755 H 0 0 -2.2907 -2.4896 -1.3986 H 0 0 -4.5875 -3.0206 -0.7057 H 0 0 -4.5712 -1.4869 -1.5757 H 0 0 -4.8631 -2.9981 1.6804 H 0 0 -6.7967 1.7008 -0.8829 H 0 0 -4.4534 1.5626 2.3675 H 0 0 -5.8713 0.4917 2.2621 H 0 0 -4.3325 -0.1296 2.9059 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 3 1 0 2 15 1 0 2 4 1 0 4 5 1 0 4 44 1 0 4 45 1 0 5 6 1 0 5 46 1 0 5 47 1 0 6 13 1 0 6 7 1 0 6 8 1 0 7 48 1 0 7 49 1 0 7 50 1 0 8 9 1 0 8 51 1 0 8 52 1 0 9 10 1 0 9 53 1 0 9 54 1 0 10 22 1 0 10 11 1 0 10 12 1 0 11 55 1 0 11 56 1 0 11 57 1 0 12 13 1 0 12 18 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 58 1 0 17 59 1 0 17 60 1 0 18 19 1 0 18 61 1 0 19 20 1 0 19 40 2 0 20 21 1 0 20 28 1 0 20 22 1 0 22 23 1 0 22 24 1 0 23 62 1 0 23 63 1 0 23 64 1 0 24 25 1 0 24 65 1 0 24 66 1 0 25 26 1 0 25 67 1 0 25 68 1 0 26 27 1 0 26 35 1 0 26 28 1 0 28 29 1 0 28 30 1 0 29 69 1 0 29 70 1 0 29 71 1 0 30 31 1 0 30 72 1 0 30 73 1 0 31 32 1 0 31 74 1 0 31 75 1 0 32 33 1 0 32 34 1 0 32 35 1 0 34 76 1 0 35 36 1 0 35 39 1 0 36 37 1 0 36 38 2 0 37 77 1 0 39 78 1 0 39 79 1 0 39 80 1 0 M END > Phyto_00120 > 11-keto-beta-Boswellic acid $$$$ Phyto_00121 SciTegic07211614013D 35 38 0 0 0 0 999 V2000 -0.6407 2.0364 0.8602 C 0 0 -1.5666 0.8946 0.5450 C 0 0 -2.7448 0.5311 1.1789 C 0 0 -3.4186 -0.5792 0.6790 C 0 0 -2.9315 -1.2929 -0.4079 C 0 0 -1.7481 -0.9280 -1.0431 C 0 0 -1.0775 0.1772 -0.5439 C 0 0 0.2137 0.7905 -1.0194 C 0 0 1 0 0 0 0.2222 0.8600 -2.1071 H 0 0 0.2305 2.1978 -0.4056 C 0 0 2 0 0 0 1.6384 2.6261 -0.0188 C 0 0 2.1954 1.6584 0.8769 O 0 0 2.2894 0.3972 0.3736 C 0 0 1.3654 -0.0545 -0.5519 C 0 0 1.4928 -1.3383 -1.0657 C 0 0 2.5196 -2.1600 -0.6506 C 0 0 3.4437 -1.7062 0.2802 C 0 0 3.3244 -0.4248 0.7944 C 0 0 4.4563 -2.5152 0.6887 O 0 0 -0.3531 3.1527 -1.2942 O 0 0 -3.6255 -2.3709 -0.8615 O 0 0 -4.5792 -0.9738 1.2677 O 0 0 -0.0179 1.7935 1.7212 H 0 0 -1.2089 2.9473 1.0486 H 0 0 -3.1236 1.0859 2.0245 H 0 0 -1.3686 -1.4826 -1.8886 H 0 0 1.6011 3.5983 0.4728 H 0 0 2.2574 2.6931 -0.9135 H 0 0 0.7796 -1.6976 -1.7927 H 0 0 2.6071 -3.1581 -1.0538 H 0 0 4.0367 -0.0665 1.5228 H 0 0 4.2395 -3.0584 1.4588 H 0 0 -0.4164 4.0449 -0.9265 H 0 0 -3.3711 -3.2059 -0.4455 H 0 0 -4.4594 -1.6107 1.9854 H 0 0 1 10 1 0 1 2 1 0 1 23 1 0 1 24 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 25 1 0 4 5 2 0 4 22 1 0 5 6 1 0 5 21 1 0 6 7 2 0 6 26 1 0 7 8 1 0 8 9 1 0 8 14 1 0 8 10 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 27 1 0 11 28 1 0 12 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 2 0 17 19 1 0 18 31 1 0 19 32 1 0 20 33 1 0 21 34 1 0 22 35 1 0 M END > Phyto_00121 > Brazilin $$$$ Phyto_00122 SciTegic07211614013D 55 59 0 0 0 0 999 V2000 -3.9405 -2.6672 0.9217 C 0 0 -3.4125 -1.4022 0.2944 C 0 0 -4.3038 -0.5357 -0.1834 C 0 0 -3.8570 0.7101 -0.8059 C 0 0 -2.3771 0.9083 -1.0703 C 0 0 1 0 0 0 -2.0857 0.3969 -1.9844 H 0 0 -2.1349 2.3129 -1.1904 O 0 0 -1.5972 0.3285 0.1236 C 0 0 1 0 0 0 -2.0902 1.0220 1.3898 C 0 0 -1.9409 -1.1651 0.2178 C 0 0 1 0 0 0 -1.5772 -1.6335 -0.7066 H 0 0 -1.1921 -1.7944 1.3870 C 0 0 0.3126 -1.7383 1.0630 C 0 0 2 0 0 0 0.8717 -2.1844 1.9009 H 0 0 0.7586 -0.3080 0.8698 C 0 0 1 0 0 0 -0.0998 0.4785 -0.1077 C 0 0 2 0 0 0 0.0669 0.0136 -1.1191 H 0 0 0.3706 1.9177 -0.2308 C 0 0 1 0 0 0 -0.0601 2.3546 -1.1501 H 0 0 -0.0215 2.7361 0.8683 O 0 0 1.8879 2.0279 -0.3933 C 0 0 2 0 0 0 2.1706 3.0622 -0.1130 H 0 0 2.2661 1.8456 -1.7541 O 0 0 2.6336 1.0754 0.5324 C 0 0 2 0 0 0 2.1656 1.3258 1.8878 O 0 0 1.0259 0.4786 2.1525 C 0 0 4.1546 1.2538 0.4352 C 0 0 2.2135 -0.3757 0.2965 C 0 0 1 0 0 0 3.0222 -1.2639 1.0841 O 0 0 2.1320 -0.8599 -1.1328 C 0 0 1 0 0 0 1.6005 -0.1603 -1.7739 H 0 0 3.4504 -1.0661 -1.6619 O 0 0 1.3890 -2.1871 -1.1059 C 0 0 0.5260 -2.5055 -0.1496 O 0 0 1.6023 -2.9848 -2.0014 O 0 0 -4.6574 1.5751 -1.1067 O 0 0 -5.0297 -2.6665 0.8795 H 0 0 -3.5564 -3.5302 0.3778 H 0 0 -3.6171 -2.7196 1.9613 H 0 0 -5.3572 -0.7575 -0.1103 H 0 0 -2.6199 2.7353 -1.9125 H 0 0 -3.1576 0.8386 1.5125 H 0 0 -1.5524 0.6286 2.2524 H 0 0 -1.9127 2.0945 1.3092 H 0 0 -1.3926 -1.2838 2.3205 H 0 0 -1.4657 -2.8495 1.4918 H 0 0 0.2732 3.6546 0.7996 H 0 0 1.8113 2.4351 -2.3711 H 0 0 0.1753 1.0702 2.4572 H 0 0 1.2775 -0.2266 2.9552 H 0 0 4.4925 0.9579 -0.5580 H 0 0 4.4097 2.2992 0.6092 H 0 0 4.6422 0.6312 1.1853 H 0 0 3.9346 -1.3442 0.7739 H 0 0 3.4621 -1.4202 -2.5617 H 0 0 1 2 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 10 1 0 2 3 2 0 3 4 1 0 3 40 1 0 4 5 1 0 4 36 2 0 5 6 1 0 5 7 1 0 5 8 1 0 7 41 1 0 8 16 1 0 8 9 1 0 8 10 1 0 9 42 1 0 9 43 1 0 9 44 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 45 1 0 12 46 1 0 13 14 1 0 13 34 1 0 13 15 1 0 15 28 1 0 15 26 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 20 47 1 0 21 22 1 0 21 23 1 0 21 24 1 0 23 48 1 0 24 25 1 0 24 27 1 0 24 28 1 0 25 26 1 0 26 49 1 0 26 50 1 0 27 51 1 0 27 52 1 0 27 53 1 0 28 29 1 0 28 30 1 0 29 54 1 0 30 31 1 0 30 32 1 0 30 33 1 0 32 55 1 0 33 34 1 0 33 35 2 0 M END > Phyto_00122 > Bruceine D $$$$ Phyto_00123 SciTegic07211614013D 55 61 0 0 0 0 999 V2000 -4.3819 -3.0139 0.4991 C 0 0 -4.5885 -1.6018 0.4263 O 0 0 -3.4943 -0.8290 0.1881 C 0 0 -3.6379 0.5490 0.1017 C 0 0 -4.8744 1.0957 0.2490 O 0 0 -4.9706 2.5181 0.1517 C 0 0 -2.5528 1.3848 -0.1261 C 0 0 -1.2961 0.7869 -0.2744 C 0 0 -1.1686 -0.6051 -0.2041 C 0 0 0.2733 -0.9645 -0.4386 C 0 0 2 0 0 0 0.3366 -1.6981 -1.8044 C 0 0 1.1566 -2.9741 -1.5571 C 0 0 1.7335 -2.8599 -0.1870 N 0 0 0.8057 -1.9835 0.5429 C 0 0 1 0 0 0 -0.0346 -2.5972 0.8677 H 0 0 1.4610 -1.4251 1.7892 C 0 0 2.5204 -0.4023 1.3395 C 0 0 2 0 0 0 3.1154 -0.0760 2.1926 H 0 0 1.7766 0.7528 0.7292 C 0 0 2 0 0 0 1.0065 0.9988 1.4603 H 0 0 0.9959 0.3639 -0.5168 C 0 0 2 0 0 0 1.6126 0.4306 -1.4131 H 0 0 -0.0792 1.4003 -0.4754 N 0 0 0.2785 2.7006 -0.4554 C 0 0 1.7089 3.0889 -0.2115 C 0 0 2.5296 2.0455 0.5436 C 0 0 2 0 0 0 2.7730 2.4462 1.5276 H 0 0 3.7580 1.8338 -0.1609 O 0 0 4.7052 0.9910 0.5033 C 0 0 4.5013 -0.4088 -0.0074 C 0 0 3.4047 -1.0582 0.3079 C 0 0 3.0875 -2.3533 -0.3395 C 0 0 -0.5584 3.5600 -0.6347 O 0 0 -2.2503 -1.4339 0.0295 C 0 0 -5.3326 -3.5107 0.6929 H 0 0 -3.6839 -3.2379 1.3058 H 0 0 -3.9717 -3.3703 -0.4457 H 0 0 -6.0085 2.8222 0.2876 H 0 0 -4.3534 2.9777 0.9237 H 0 0 -4.6235 2.8395 -0.8302 H 0 0 -2.6746 2.4560 -0.1905 H 0 0 -0.6680 -1.9558 -2.1398 H 0 0 0.8318 -1.0707 -2.5456 H 0 0 1.9571 -3.0508 -2.2930 H 0 0 0.5106 -3.8500 -1.6173 H 0 0 0.7133 -0.9336 2.4117 H 0 0 1.9379 -2.2299 2.3485 H 0 0 2.1857 3.2728 -1.1742 H 0 0 1.7221 4.0160 0.3616 H 0 0 5.7185 1.3234 0.2778 H 0 0 4.5369 1.0216 1.5798 H 0 0 5.2512 -0.8762 -0.6284 H 0 0 3.7721 -3.1028 0.0577 H 0 0 3.2893 -2.2529 -1.4060 H 0 0 -2.1350 -2.5062 0.0868 H 0 0 1 2 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 3 1 0 3 34 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 1 0 6 38 1 0 6 39 1 0 6 40 1 0 7 8 2 0 7 41 1 0 8 23 1 0 8 9 1 0 9 10 1 0 9 34 2 0 10 14 1 0 10 21 1 0 10 11 1 0 11 12 1 0 11 42 1 0 11 43 1 0 12 13 1 0 12 44 1 0 12 45 1 0 13 32 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 46 1 0 16 47 1 0 17 18 1 0 17 31 1 0 17 19 1 0 19 26 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 24 33 2 0 25 26 1 0 25 48 1 0 25 49 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 29 50 1 0 29 51 1 0 30 31 2 0 30 52 1 0 31 32 1 0 32 53 1 0 32 54 1 0 34 55 1 0 M END > Phyto_00123 > Brucine $$$$ Phyto_00124 SciTegic07211614013D 62 66 0 0 0 0 999 V2000 -2.8947 -0.5025 -2.4236 C 0 0 -3.1879 -0.3473 -0.9300 C 0 0 2 0 0 0 -4.1605 -1.4420 -0.4870 C 0 0 -4.4557 -1.2870 1.0062 C 0 0 -5.0805 0.0858 1.2629 C 0 0 1 0 0 0 -5.2913 0.1959 2.3267 H 0 0 -4.1069 1.1799 0.8199 C 0 0 -3.8119 1.0255 -0.6732 C 0 0 1 0 0 0 -4.7403 1.1136 -1.2376 H 0 0 -2.8396 2.1197 -1.1181 C 0 0 -1.5353 1.9954 -0.3282 C 0 0 -0.9117 0.6215 -0.5847 C 0 0 2 0 0 0 -0.7483 0.5119 -1.6568 H 0 0 -1.8828 -0.4711 -0.1404 C 0 0 2 0 0 0 -2.0876 -0.3688 0.9253 H 0 0 -1.2449 -1.8341 -0.4303 C 0 0 0.0121 -1.9710 0.3809 C 0 0 1.0442 -0.8974 0.0273 C 0 0 1 0 0 0 0.4198 0.5063 0.1159 C 0 0 2 0 0 0 0.2996 0.7518 1.6313 C 0 0 1.6057 0.1491 2.1983 C 0 0 2.0979 -0.8830 1.1667 C 0 0 2 0 0 0 2.1655 -1.8690 1.6265 H 0 0 3.4420 -0.4713 0.6234 C 0 0 3.8193 0.8239 0.6642 C 0 0 5.0129 1.2099 0.1916 O 0 0 5.8650 0.3217 -0.3472 C 0 0 6.9436 0.6949 -0.7764 O 0 0 5.5131 -1.0384 -0.4170 C 0 0 4.3017 -1.4348 0.0684 C 0 0 1.3277 1.4585 -0.4418 O 0 0 1.6823 -1.1519 -1.3398 C 0 0 -6.2968 0.2018 0.5218 O 0 0 -2.2018 0.2769 -2.7407 H 0 0 -2.4501 -1.4806 -2.6069 H 0 0 -3.8235 -0.4142 -2.9873 H 0 0 -3.7146 -2.4197 -0.6695 H 0 0 -5.0887 -1.3550 -1.0517 H 0 0 -3.5276 -1.3751 1.5711 H 0 0 -5.1488 -2.0665 1.3223 H 0 0 -3.1789 1.0911 1.3847 H 0 0 -4.5516 2.1581 1.0032 H 0 0 -3.2841 3.0977 -0.9338 H 0 0 -2.6316 2.0099 -2.1825 H 0 0 -1.7431 2.1071 0.7359 H 0 0 -0.8422 2.7741 -0.6466 H 0 0 -1.9443 -2.6283 -0.1692 H 0 0 -0.9926 -1.9022 -1.4885 H 0 0 0.4459 -2.9562 0.2094 H 0 0 -0.2580 -1.8767 1.4326 H 0 0 0.2453 1.8194 1.8441 H 0 0 -0.5697 0.2338 2.0363 H 0 0 2.3526 0.9323 2.3286 H 0 0 1.4079 -0.3402 3.1520 H 0 0 3.1516 1.5595 1.0878 H 0 0 6.1923 -1.7585 -0.8489 H 0 0 4.0073 -2.4730 0.0265 H 0 0 1.0037 2.3694 -0.4219 H 0 0 2.4676 -0.4170 -1.5167 H 0 0 2.1111 -2.1538 -1.3598 H 0 0 0.9228 -1.0662 -2.1169 H 0 0 -6.9619 -0.4617 0.7511 H 0 0 1 2 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 8 1 0 2 14 1 0 2 3 1 0 3 4 1 0 3 37 1 0 3 38 1 0 4 5 1 0 4 39 1 0 4 40 1 0 5 6 1 0 5 7 1 0 5 33 1 0 7 8 1 0 7 41 1 0 7 42 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 43 1 0 10 44 1 0 11 12 1 0 11 45 1 0 11 46 1 0 12 13 1 0 12 19 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 47 1 0 16 48 1 0 17 18 1 0 17 49 1 0 17 50 1 0 18 22 1 0 18 19 1 0 18 32 1 0 19 20 1 0 19 31 1 0 20 21 1 0 20 51 1 0 20 52 1 0 21 22 1 0 21 53 1 0 21 54 1 0 22 23 1 0 22 24 1 0 24 30 1 0 24 25 2 0 25 26 1 0 25 55 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 29 56 1 0 30 57 1 0 31 58 1 0 32 59 1 0 32 60 1 0 32 61 1 0 33 62 1 0 M END > Phyto_00124 > Bufalin $$$$ Phyto_00125 SciTegic07211614013D 94100 0 0 0 0 999 V2000 -5.5757 -1.3283 2.0201 C 0 0 -4.1091 -0.8925 2.0284 C 0 0 -3.6470 -0.7062 0.6499 N 0 0 -4.3148 0.3979 -0.0122 C 0 0 -3.7490 0.7294 -1.3885 C 0 0 2 0 0 0 -4.2077 2.1198 -1.8421 C 0 0 -5.6347 2.1522 -1.9092 O 0 0 -6.1686 3.4110 -2.3246 C 0 0 -4.2906 -0.2599 -2.4256 C 0 0 -4.0463 -1.6768 -1.9162 C 0 0 -2.5595 -1.8942 -1.7146 C 0 0 2 0 0 0 -2.0934 -2.0040 -2.7024 H 0 0 -2.3851 -3.1343 -1.0175 O 0 0 -2.4048 -4.2850 -1.8646 C 0 0 -1.8305 -0.8058 -0.9745 C 0 0 2 0 0 0 -2.2169 0.6447 -1.3399 C 0 0 2 0 0 0 -1.7508 0.9665 -2.2816 H 0 0 -1.7512 1.4805 -0.1218 C 0 0 1 0 0 0 -0.7947 1.9735 -0.3708 H 0 0 -2.6410 2.4911 0.3181 O 0 0 -1.9912 3.6357 0.8745 C 0 0 -1.4891 0.4634 1.0175 C 0 0 2 0 0 0 -1.8611 0.8302 1.9793 H 0 0 0.0413 0.2113 1.0436 C 0 0 1 0 0 0 0.6763 1.3917 1.6505 O 0 0 0.3147 1.7004 2.9058 C 0 0 0.9230 2.8959 3.5927 C 0 0 -0.4984 1.0198 3.4849 O 0 0 0.2772 -0.9917 1.9345 C 0 0 1.3542 -1.9784 1.5454 C 0 0 2 0 0 0 0.9893 -2.9936 1.8461 H 0 0 2.5559 -1.7704 2.2883 O 0 0 2.6204 -2.5112 3.5086 C 0 0 1.5872 -2.0152 0.0301 C 0 0 1 0 0 0 2.5768 -2.9781 -0.3729 O 0 0 0.1876 -2.3245 -0.5908 C 0 0 -0.3328 -0.9901 -1.1402 C 0 0 2 0 0 0 -0.0930 -0.9408 -2.2075 H 0 0 0.5002 0.0736 -0.4007 C 0 0 2 0 0 0 0.5015 1.0306 -0.9361 H 0 0 1.9041 -0.5832 -0.4552 C 0 0 1 0 0 0 2.2276 -0.6264 -1.5171 H 0 0 2.9420 0.1478 0.3308 C 0 0 4.2489 0.4400 -0.2718 C 0 0 4.4727 0.1729 -1.6282 C 0 0 5.6928 0.4533 -2.1874 C 0 0 6.7110 0.9909 -1.4073 C 0 0 7.9184 1.2609 -1.9640 O 0 0 8.0716 0.9684 -3.3543 C 0 0 6.4960 1.2523 -0.0583 C 0 0 5.2775 0.9813 0.5092 C 0 0 2.7056 0.5003 1.4671 O 0 0 -2.1991 -0.8207 0.5334 C 0 0 1 0 0 0 -1.8408 -1.7314 1.0170 H 0 0 -6.1798 -0.5617 1.5349 H 0 0 -5.6728 -2.2668 1.4744 H 0 0 -5.9193 -1.4668 3.0452 H 0 0 -3.5050 -1.6591 2.5136 H 0 0 -4.0120 0.0461 2.5740 H 0 0 -5.3769 0.1163 -0.1484 H 0 0 -4.3239 1.2771 0.6289 H 0 0 -3.8604 2.8675 -1.1290 H 0 0 -3.7926 2.3361 -2.8265 H 0 0 -5.8620 4.1855 -1.6215 H 0 0 -5.7942 3.6541 -3.3190 H 0 0 -7.2568 3.3536 -2.3500 H 0 0 -3.7667 -0.1052 -3.3678 H 0 0 -5.3565 -0.0860 -2.5598 H 0 0 -4.4191 -2.3947 -2.6557 H 0 0 -4.5817 -1.8393 -0.9811 H 0 0 -1.6002 -4.2113 -2.5962 H 0 0 -2.2666 -5.1824 -1.2616 H 0 0 -3.3626 -4.3389 -2.3821 H 0 0 -1.3970 3.3329 1.7366 H 0 0 -1.3404 4.0846 0.1242 H 0 0 -2.7407 4.3628 1.1872 H 0 0 1.6288 3.3819 2.9191 H 0 0 0.1354 3.5993 3.8630 H 0 0 1.4447 2.5711 4.4930 H 0 0 0.5529 -0.5976 2.9385 H 0 0 -0.6564 -1.5292 2.1128 H 0 0 3.5628 -2.2985 4.0133 H 0 0 1.7900 -2.2229 4.1530 H 0 0 2.5577 -3.5773 3.2902 H 0 0 2.3651 -3.8879 -0.1226 H 0 0 -0.4739 -2.7077 0.1816 H 0 0 0.2961 -3.0473 -1.3976 H 0 0 3.6842 -0.2491 -2.2337 H 0 0 5.8650 0.2522 -3.2345 H 0 0 9.0809 1.2307 -3.6717 H 0 0 7.9028 -0.0952 -3.5226 H 0 0 7.3482 1.5466 -3.9292 H 0 0 7.2899 1.6698 0.5431 H 0 0 5.1115 1.1846 1.5568 H 0 0 1 2 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 3 1 0 2 58 1 0 2 59 1 0 3 53 1 0 3 4 1 0 4 5 1 0 4 60 1 0 4 61 1 0 5 16 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 62 1 0 6 63 1 0 7 8 1 0 8 64 1 0 8 65 1 0 8 66 1 0 9 10 1 0 9 67 1 0 9 68 1 0 10 11 1 0 10 69 1 0 10 70 1 0 11 12 1 0 11 13 1 0 11 15 1 0 13 14 1 0 14 71 1 0 14 72 1 0 14 73 1 0 15 53 1 0 15 37 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 22 1 0 20 21 1 0 21 74 1 0 21 75 1 0 21 76 1 0 22 23 1 0 22 24 1 0 22 53 1 0 24 39 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 26 28 2 0 27 77 1 0 27 78 1 0 27 79 1 0 29 30 1 0 29 80 1 0 29 81 1 0 30 31 1 0 30 32 1 0 30 34 1 0 32 33 1 0 33 82 1 0 33 83 1 0 33 84 1 0 34 41 1 0 34 35 1 0 34 36 1 0 35 85 1 0 36 37 1 0 36 86 1 0 36 87 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 52 2 0 44 51 1 0 44 45 2 0 45 46 1 0 45 88 1 0 46 47 2 0 46 89 1 0 47 48 1 0 47 50 1 0 48 49 1 0 49 90 1 0 49 91 1 0 49 92 1 0 50 51 2 0 50 93 1 0 51 94 1 0 53 54 1 0 M END > Phyto_00125 > Bulleyaconitine A $$$$ Phyto_00126 SciTegic07211614013D 28 28 0 0 0 0 999 V2000 -6.0246 1.1611 -0.0030 C 0 0 -5.0032 0.0220 -0.0064 C 0 0 -3.5887 0.6054 -0.0003 C 0 0 -2.5673 -0.5337 -0.0037 C 0 0 -1.2250 0.0199 0.0021 O 0 0 -0.2017 -0.8568 0.0001 C 0 0 -0.4249 -2.0511 -0.0064 O 0 0 1.1892 -0.3667 0.0057 C 0 0 2.2523 -1.2745 0.0035 C 0 0 3.5493 -0.8126 0.0083 C 0 0 3.8024 0.5542 0.0153 C 0 0 2.7482 1.4604 0.0175 C 0 0 1.4482 1.0070 0.0127 C 0 0 5.0823 1.0052 0.0205 O 0 0 -5.8867 1.7702 0.8903 H 0 0 -5.8826 1.7791 -0.8896 H 0 0 -7.0323 0.7455 -0.0074 H 0 0 -5.1411 -0.5870 -0.8998 H 0 0 -5.1451 -0.5960 0.8801 H 0 0 -3.4508 1.2144 0.8931 H 0 0 -3.4467 1.2234 -0.8869 H 0 0 -2.7052 -1.1428 -0.8970 H 0 0 -2.7093 -1.1517 0.8829 H 0 0 2.0564 -2.3365 -0.0022 H 0 0 4.3711 -1.5133 0.0112 H 0 0 2.9493 2.5215 0.0229 H 0 0 0.6298 1.7117 0.0140 H 0 0 5.4554 1.1401 -0.8614 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 18 1 0 2 19 1 0 3 4 1 0 3 20 1 0 3 21 1 0 4 5 1 0 4 22 1 0 4 23 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 9 24 1 0 10 11 2 0 10 25 1 0 11 12 1 0 11 14 1 0 12 13 2 0 12 26 1 0 13 27 1 0 14 28 1 0 M END > Phyto_00126 > Butyl p-hydroxybenzoate $$$$ Phyto_00127 SciTegic07211614013D 42 44 0 0 0 0 999 V2000 -4.3156 -1.7405 -1.1643 C 0 0 -4.4625 -0.3842 -0.4716 C 0 0 -5.8371 -0.2981 0.1946 C 0 0 -3.3710 -0.2329 0.5899 C 0 0 1 0 0 0 -3.4681 -1.0298 1.3271 H 0 0 -1.9963 -0.3190 -0.0763 C 0 0 -0.9787 -0.2946 0.9266 O 0 0 0.3122 -0.3638 0.4992 C 0 0 0.9289 -1.6029 0.3519 C 0 0 2.2604 -1.6753 -0.0970 C 0 0 2.9735 -0.5124 -0.3837 C 0 0 2.3458 0.7303 -0.2319 C 0 0 1.0082 0.7996 0.2116 C 0 0 0.4120 2.0063 0.3536 O 0 0 1.0648 3.1470 0.0824 C 0 0 0.4864 4.2093 0.2257 O 0 0 2.4013 3.1487 -0.3641 C 0 0 3.0609 1.9719 -0.5291 C 0 0 4.2600 -0.5839 -0.8105 O 0 0 5.2783 -0.5617 0.1919 C 0 0 2.5820 -3.1082 -0.1444 C 0 0 1.4769 -3.7518 0.2514 C 0 0 0.5074 -2.8691 0.5527 O 0 0 -3.5082 1.0339 1.2369 O 0 0 -4.3352 0.6606 -1.4381 O 0 0 -4.4127 -2.5375 -0.4271 H 0 0 -5.0931 -1.8483 -1.9205 H 0 0 -3.3362 -1.8019 -1.6389 H 0 0 -5.9418 0.6681 0.6881 H 0 0 -6.6147 -0.4059 -0.5616 H 0 0 -5.9342 -1.0950 0.9318 H 0 0 -1.8645 0.5289 -0.7484 H 0 0 -1.9251 -1.2470 -0.6437 H 0 0 2.9003 4.0830 -0.5750 H 0 0 4.0852 1.9537 -0.8707 H 0 0 5.2092 0.3663 0.7595 H 0 0 5.1451 -1.4095 0.8639 H 0 0 6.2572 -0.6250 -0.2832 H 0 0 3.5212 -3.5527 -0.4387 H 0 0 1.3810 -4.8248 0.3283 H 0 0 -3.4325 1.7907 0.6399 H 0 0 -4.4179 1.5504 -1.0686 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 25 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 6 1 0 4 24 1 0 6 7 1 0 6 32 1 0 6 33 1 0 7 8 1 0 8 13 1 0 8 9 2 0 9 23 1 0 9 10 1 0 10 11 2 0 10 21 1 0 11 12 1 0 11 19 1 0 12 18 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 34 1 0 18 35 1 0 19 20 1 0 20 36 1 0 20 37 1 0 20 38 1 0 21 22 2 0 21 39 1 0 22 23 1 0 22 40 1 0 24 41 1 0 25 42 1 0 M END > Phyto_00127 > Byakangelicin $$$$ Phyto_00128 SciTegic07211614013D 39 42 0 0 0 0 999 V2000 4.5831 0.3717 -1.8525 C 0 0 4.8125 0.1901 -0.3508 C 0 0 3.5813 0.1149 0.5546 C 0 0 2 0 0 0 3.6617 0.5349 1.5571 H 0 0 4.3756 -1.0324 0.2465 O 0 0 2.2046 0.2264 -0.1035 C 0 0 1.1943 0.2516 0.9068 O 0 0 -0.0972 0.3487 0.4871 C 0 0 -0.6800 1.6016 0.3193 C 0 0 -2.0148 1.7024 -0.1139 C 0 0 -2.7608 0.5548 -0.3772 C 0 0 -2.1669 -0.7019 -0.2058 C 0 0 -0.8280 -0.8001 0.2288 C 0 0 -0.2648 -2.0201 0.3903 O 0 0 -0.9514 -3.1470 0.1462 C 0 0 -0.4017 -4.2222 0.3056 O 0 0 -2.2894 -3.1198 -0.2950 C 0 0 -2.9188 -1.9285 -0.4730 C 0 0 -4.0483 0.6541 -0.7954 O 0 0 -5.0585 0.6800 0.2149 C 0 0 -2.2988 3.1425 -0.1806 C 0 0 -1.1740 3.7624 0.1971 C 0 0 -0.2215 2.8592 0.4913 O 0 0 6.0730 0.8486 0.2133 C 0 0 4.0428 1.3021 -2.0277 H 0 0 5.5443 0.4077 -2.3652 H 0 0 3.9986 -0.4653 -2.2346 H 0 0 2.0437 -0.6311 -0.7569 H 0 0 2.1553 1.1441 -0.6896 H 0 0 -2.8148 -4.0436 -0.4871 H 0 0 -3.9451 -1.8881 -0.8067 H 0 0 -5.0107 -0.2383 0.8002 H 0 0 -4.8962 1.5366 0.8691 H 0 0 -6.0392 0.7615 -0.2538 H 0 0 -3.2279 3.6074 -0.4756 H 0 0 -1.0492 4.8335 0.2570 H 0 0 6.4024 0.3042 1.0983 H 0 0 6.8611 0.8292 -0.5395 H 0 0 5.8537 1.8817 0.4830 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 5 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 6 28 1 0 6 29 1 0 7 8 1 0 8 13 1 0 8 9 2 0 9 23 1 0 9 10 1 0 10 11 2 0 10 21 1 0 11 12 1 0 11 19 1 0 12 18 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 30 1 0 18 31 1 0 19 20 1 0 20 32 1 0 20 33 1 0 20 34 1 0 21 22 2 0 21 35 1 0 22 23 1 0 22 36 1 0 24 37 1 0 24 38 1 0 24 39 1 0 M END > Phyto_00128 > Byakangelicol $$$$ Phyto_00129 SciTegic07211614013D 51 55 0 0 0 0 999 V2000 1.2513 0.7566 1.4026 C 0 0 1.0287 0.5993 -0.0996 C 0 0 1 0 0 0 1.6787 1.8001 -0.8061 C 0 0 3.1286 1.9882 -0.3604 C 0 0 3.8205 0.6608 -0.1894 C 0 0 3.1968 -0.5363 -0.2970 C 0 0 1.7380 -0.6598 -0.6182 C 0 0 1 0 0 0 1.6293 -0.6892 -1.7109 H 0 0 1.1054 -1.9145 -0.0393 C 0 0 -0.3273 -2.0083 -0.5853 C 0 0 -1.1252 -0.7945 -0.1484 C 0 0 2 0 0 0 -0.4454 0.5308 -0.4373 C 0 0 1 0 0 0 -0.4784 0.6342 -1.5578 H 0 0 -1.2479 1.7140 0.0687 C 0 0 -2.0715 1.4807 1.3171 C 0 0 -2.6840 0.0904 1.4221 C 0 0 2 0 0 0 -3.2588 -0.0419 2.3475 H 0 0 -1.5007 -0.9194 1.3420 C 0 0 -3.5123 -0.2819 0.1778 C 0 0 2 0 0 0 -2.4929 -0.7595 -0.8762 C 0 0 -4.3334 0.8930 -0.3420 C 0 0 -5.0758 0.4834 -1.4923 O 0 0 -4.3952 -1.3679 0.5035 O 0 0 4.1581 -1.5316 -0.0667 C 0 0 5.3226 -0.8949 0.1707 C 0 0 5.1088 0.4307 0.0900 O 0 0 2.3057 0.9551 1.5947 H 0 0 0.6516 1.5877 1.7737 H 0 0 0.9556 -0.1607 1.9117 H 0 0 1.6451 1.6260 -1.8841 H 0 0 1.1045 2.6978 -0.5744 H 0 0 3.6639 2.5672 -1.1242 H 0 0 3.1680 2.5494 0.5738 H 0 0 1.6709 -2.7911 -0.3668 H 0 0 1.0921 -1.8843 1.0447 H 0 0 -0.8043 -2.9101 -0.2009 H 0 0 -0.3001 -2.0484 -1.6743 H 0 0 -0.5569 2.5476 0.2621 H 0 0 -1.9045 2.0568 -0.7412 H 0 0 -1.4276 1.6453 2.1986 H 0 0 -2.8581 2.2429 1.3850 H 0 0 -0.7048 -0.6601 2.0224 H 0 0 -1.8604 -1.9342 1.5627 H 0 0 -2.7413 -1.7590 -1.2269 H 0 0 -2.4433 -0.0597 -1.7075 H 0 0 -5.0215 1.2271 0.4345 H 0 0 -3.6660 1.7112 -0.6127 H 0 0 -5.6225 1.1821 -1.8769 H 0 0 -4.9504 -1.6580 -0.2332 H 0 0 3.9995 -2.6002 -0.0752 H 0 0 6.2667 -1.3698 0.3927 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 7 1 0 2 12 1 0 2 3 1 0 3 4 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 26 1 0 5 6 2 0 6 7 1 0 6 24 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 34 1 0 9 35 1 0 10 11 1 0 10 36 1 0 10 37 1 0 11 18 1 0 11 20 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 38 1 0 14 39 1 0 15 16 1 0 15 40 1 0 15 41 1 0 16 17 1 0 16 18 1 0 16 19 1 0 18 42 1 0 18 43 1 0 19 20 1 0 19 21 1 0 19 23 1 0 20 44 1 0 20 45 1 0 21 22 1 0 21 46 1 0 21 47 1 0 22 48 1 0 23 49 1 0 24 25 2 0 24 50 1 0 25 26 1 0 25 51 1 0 M END > Phyto_00129 > Cafestol $$$$ Phyto_00130 SciTegic07211614013D 21 21 0 0 0 0 999 V2000 0.4355 -1.1976 -0.0151 C 0 0 1.7601 -1.5748 -0.0260 C 0 0 2.7604 -0.6117 -0.0086 C 0 0 2.4295 0.7429 0.0092 C 0 0 1.1041 1.1303 0.0150 C 0 0 0.0951 0.1601 0.0028 C 0 0 -1.3173 0.5657 0.0083 C 0 0 -2.2896 -0.3723 -0.0035 C 0 0 -3.6522 0.0190 0.0018 C 0 0 -3.9460 1.1994 0.0170 O 0 0 -4.6233 -0.9178 -0.0099 O 0 0 3.4124 1.6826 0.0215 O 0 0 4.0648 -0.9900 -0.0146 O 0 0 -0.3403 -1.9489 -0.0245 H 0 0 2.0216 -2.6226 -0.0443 H 0 0 0.8467 2.1790 0.0291 H 0 0 -1.5782 1.6136 0.0217 H 0 0 -2.0287 -1.4202 -0.0169 H 0 0 -5.5197 -0.5552 -0.0051 H 0 0 3.6966 1.9660 -0.8583 H 0 0 4.4433 -1.1110 0.8670 H 0 0 1 6 1 0 1 2 2 0 1 14 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 12 1 0 5 6 2 0 5 16 1 0 6 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 19 1 0 12 20 1 0 13 21 1 0 M END > Phyto_00130 > trans-Caffeic acid $$$$ Phyto_00131 SciTegic07211614013D 24 25 0 0 0 0 999 V2000 3.2614 1.1613 0.0013 C 0 0 2.2862 0.0681 0.0009 N 0 0 2.5608 -1.2510 0.0004 C 0 0 1.4446 -1.9342 -0.0006 N 0 0 0.4027 -1.0988 -0.0009 C 0 0 0.9114 0.1939 0.0000 C 0 0 0.0163 1.2853 -0.0007 C 0 0 0.4379 2.4280 0.0005 O 0 0 -1.3120 1.0479 -0.0023 N 0 0 -1.7906 -0.2082 0.0023 C 0 0 -2.9938 -0.3839 0.0058 O 0 0 -0.9714 -1.2767 -0.0018 N 0 0 -1.5337 -2.6294 -0.0023 C 0 0 -2.2466 2.1761 -0.0031 C 0 0 3.5027 1.4325 1.0290 H 0 0 4.1677 0.8398 -0.5120 H 0 0 2.8395 2.0248 -0.5129 H 0 0 3.5521 -1.6797 0.0012 H 0 0 -1.6739 -2.9650 1.0252 H 0 0 -2.4947 -2.6232 -0.5168 H 0 0 -0.8511 -3.3065 -0.5157 H 0 0 -2.4772 2.4561 -1.0309 H 0 0 -1.7936 3.0235 0.5115 H 0 0 -3.1643 1.8880 0.5096 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 6 1 0 2 3 1 0 3 4 2 0 3 18 1 0 4 5 1 0 5 12 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 19 1 0 13 20 1 0 13 21 1 0 14 22 1 0 14 23 1 0 14 24 1 0 M END > Phyto_00131 > Caffeine $$$$ Phyto_00132 SciTegic07211614013D 22 22 0 0 0 0 999 V2000 0.0408 1.1078 -0.1407 C 0 0 1.3447 1.5546 -0.0869 C 0 0 2.3893 0.6463 -0.0007 C 0 0 2.1261 -0.7211 0.0314 C 0 0 0.8208 -1.1751 -0.0164 C 0 0 -0.2298 -0.2610 -0.1085 C 0 0 -1.6262 -0.7412 -0.1656 C 0 0 -2.6236 0.1287 -0.2476 C 0 0 -4.0476 -0.3611 -0.3059 C 0 0 -4.8555 0.4168 0.5797 O 0 0 3.1524 -1.6093 0.1160 O 0 0 3.6727 1.0914 0.0530 O 0 0 -0.7708 1.8172 -0.2074 H 0 0 1.5527 2.6141 -0.1115 H 0 0 0.6150 -2.2349 0.0132 H 0 0 -1.8343 -1.8006 -0.1406 H 0 0 -2.4155 1.1881 -0.2726 H 0 0 -4.0843 -1.4083 -0.0058 H 0 0 -4.4248 -0.2614 -1.3237 H 0 0 -5.7867 0.1564 0.5937 H 0 0 3.4023 -1.8365 1.0221 H 0 0 3.9969 1.2497 0.9502 H 0 0 1 6 1 0 1 2 2 0 1 13 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 11 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 18 1 0 9 19 1 0 10 20 1 0 11 21 1 0 12 22 1 0 M END > Phyto_00132 > Caffeoyl alcohol $$$$ Phyto_00133 SciTegic07211614013D 33 33 0 0 0 0 999 V2000 2.8956 0.5484 0.9880 C 0 0 4.1749 0.8492 1.4005 C 0 0 5.2651 0.4624 0.6322 C 0 0 5.0715 -0.2421 -0.5556 C 0 0 3.7928 -0.5526 -0.9741 C 0 0 2.6929 -0.1584 -0.2031 C 0 0 1.3294 -0.4862 -0.6426 C 0 0 0.2694 -0.1049 0.1031 C 0 0 -1.0460 -0.4211 -0.3209 C 0 0 -1.2202 -1.0357 -1.3562 O 0 0 -2.1048 -0.0402 0.4238 O 0 0 -3.4011 -0.3925 -0.0636 C 0 0 -4.4187 0.6564 0.3895 C 0 0 -4.0966 1.9800 -0.2549 C 0 0 -3.1503 2.0748 -1.0001 O 0 0 -4.8611 3.0538 -0.0010 O 0 0 -3.7934 -1.7414 0.4819 C 0 0 -3.0817 -2.2992 1.2833 O 0 0 -4.9333 -2.3233 0.0773 O 0 0 6.1424 -0.6229 -1.3023 O 0 0 6.5239 0.7661 1.0417 O 0 0 2.0495 0.8541 1.5855 H 0 0 4.3303 1.3907 2.3219 H 0 0 3.6416 -1.0978 -1.8940 H 0 0 1.1749 -1.0319 -1.5616 H 0 0 0.4240 0.4409 1.0221 H 0 0 -3.3813 -0.4327 -1.1527 H 0 0 -5.4199 0.3426 0.0943 H 0 0 -4.3754 0.7600 1.4737 H 0 0 -4.6152 3.8809 -0.4375 H 0 0 -5.1426 -3.1885 0.4550 H 0 0 6.4917 -1.4950 -1.0729 H 0 0 6.8496 1.6159 0.7148 H 0 0 1 6 1 0 1 2 2 0 1 22 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 21 1 0 4 5 1 0 4 20 1 0 5 6 2 0 5 24 1 0 6 7 1 0 7 8 2 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 12 27 1 0 13 14 1 0 13 28 1 0 13 29 1 0 14 15 2 0 14 16 1 0 16 30 1 0 17 18 2 0 17 19 1 0 19 31 1 0 20 32 1 0 21 33 1 0 M END > Phyto_00133 > Caffeoylmalic acid $$$$ Phyto_00134 SciTegic07211614013D 42 43 0 0 0 0 999 V2000 8.8145 -0.8807 0.9567 C 0 0 8.1753 -0.5509 -0.2780 O 0 0 6.8907 -0.1124 -0.2099 C 0 0 6.2094 0.2255 -1.3703 C 0 0 4.9036 0.6705 -1.2984 C 0 0 6.2586 -0.0018 1.0200 C 0 0 4.9525 0.4433 1.0865 C 0 0 4.2756 0.7794 -0.0714 C 0 0 2.8513 1.2657 0.0041 C 0 0 1.8991 0.0718 -0.0904 C 0 0 0.5144 0.5445 -0.0170 N 0 0 -0.5029 -0.3373 -0.0804 C 0 0 -1.8853 0.1346 -0.0072 C 0 0 -2.9042 -0.7485 -0.0706 C 0 0 -4.2936 -0.2741 0.0030 C 0 0 -4.5623 1.0922 0.1389 C 0 0 -5.8655 1.5341 0.2077 C 0 0 -6.9143 0.6269 0.1426 C 0 0 -8.1969 1.0685 0.2110 O 0 0 -6.6547 -0.7368 0.0067 C 0 0 -7.6852 -1.6219 -0.0572 O 0 0 -5.3520 -1.1878 -0.0684 C 0 0 -0.2712 -1.5264 -0.1987 O 0 0 8.2590 -1.6771 1.4521 H 0 0 9.8329 -1.2158 0.7605 H 0 0 8.8391 -0.0007 1.5995 H 0 0 6.6981 0.1364 -2.3293 H 0 0 4.3730 0.9340 -2.2014 H 0 0 6.7868 -0.2642 1.9247 H 0 0 4.4598 0.5292 2.0437 H 0 0 2.6934 1.7822 0.9508 H 0 0 2.6572 1.9513 -0.8207 H 0 0 2.0570 -0.4448 -1.0372 H 0 0 2.0932 -0.6139 0.7344 H 0 0 0.3298 1.4921 0.0772 H 0 0 -2.0909 1.1897 0.0977 H 0 0 -2.6986 -1.8035 -0.1756 H 0 0 -3.7484 1.8003 0.1895 H 0 0 -6.0717 2.5891 0.3123 H 0 0 -8.5863 1.2803 -0.6484 H 0 0 -8.0011 -1.7936 -0.9548 H 0 0 -5.1499 -2.2430 -0.1782 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 3 4 1 0 3 6 2 0 4 5 2 0 4 27 1 0 5 8 1 0 5 28 1 0 6 7 1 0 6 29 1 0 7 8 2 0 7 30 1 0 8 9 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 11 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 23 2 0 13 14 2 0 13 36 1 0 14 15 1 0 14 37 1 0 15 22 1 0 15 16 2 0 16 17 1 0 16 38 1 0 17 18 2 0 17 39 1 0 18 19 1 0 18 20 1 0 19 40 1 0 20 21 1 0 20 22 2 0 21 41 1 0 22 42 1 0 M END > Phyto_00134 > N-Caffeoyl O-methyltyramine $$$$ Phyto_00135 SciTegic07211614013D 34 34 0 0 0 0 999 V2000 3.0639 -0.6442 -0.8838 C 0 0 4.3290 -1.0073 -1.2897 C 0 0 5.4432 -0.5335 -0.6096 C 0 0 5.2876 0.3121 0.4883 C 0 0 4.0232 0.6856 0.8989 C 0 0 2.8993 0.2042 0.2172 C 0 0 1.5507 0.5934 0.6526 C 0 0 0.4676 0.1321 -0.0101 C 0 0 -0.8335 0.5075 0.4100 C 0 0 -0.9745 1.2449 1.3671 O 0 0 -1.9153 0.0468 -0.2519 O 0 0 -3.1952 0.4656 0.2261 C 0 0 2 0 0 0 -3.1430 0.6379 1.3011 H 0 0 -4.2299 -0.6229 -0.0663 C 0 0 2 0 0 0 -5.1861 -0.3435 0.3760 H 0 0 -3.7656 -1.9291 0.5249 C 0 0 -3.4976 -2.8585 -0.1992 O 0 0 -3.6499 -2.0600 1.8557 O 0 0 -4.3829 -0.7674 -1.4797 O 0 0 -3.5980 1.7410 -0.4682 C 0 0 -2.9055 2.1943 -1.3485 O 0 0 -4.7232 2.3764 -0.1050 O 0 0 6.3816 0.7733 1.1516 O 0 0 6.6882 -0.8944 -1.0151 O 0 0 2.1993 -1.0137 -1.4151 H 0 0 4.4549 -1.6620 -2.1394 H 0 0 3.9016 1.3440 1.7463 H 0 0 1.4255 1.2481 1.5024 H 0 0 0.5928 -0.5226 -0.8598 H 0 0 -3.3484 -2.9166 2.1880 H 0 0 -3.5696 -1.0159 -1.9400 H 0 0 -4.9380 3.1930 -0.5763 H 0 0 6.7273 1.6081 0.8072 H 0 0 7.0775 -0.2973 -1.6685 H 0 0 1 6 1 0 1 2 2 0 1 25 1 0 2 3 1 0 2 26 1 0 3 4 2 0 3 24 1 0 4 5 1 0 4 23 1 0 5 6 2 0 5 27 1 0 6 7 1 0 7 8 2 0 7 28 1 0 8 9 1 0 8 29 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 20 1 0 14 15 1 0 14 16 1 0 14 19 1 0 16 17 2 0 16 18 1 0 18 30 1 0 19 31 1 0 20 21 2 0 20 22 1 0 22 32 1 0 23 33 1 0 24 34 1 0 M END > Phyto_00135 > Caftaric acid $$$$ Phyto_00136 SciTegic07211614013D 47 52 0 0 0 0 999 V2000 0.9771 -3.4997 0.6078 C 0 0 -0.0218 -2.6270 -0.0237 N 0 3 -0.6484 -1.7857 0.9962 C 0 0 1 0 0 0 -1.2691 -2.4125 1.6364 H 0 0 0.4374 -1.1331 1.8495 C 0 0 1.4540 -0.4602 0.9601 C 0 0 2.3000 0.4798 1.5479 C 0 0 3.2336 1.0901 0.7375 C 0 0 3.3259 0.7792 -0.6200 C 0 0 4.4313 1.6117 -1.1966 C 0 0 4.6740 2.6663 -0.2426 O 0 0 4.2789 2.1227 1.0338 C 0 0 2.4880 -0.1484 -1.2004 C 0 0 1.5421 -0.7681 -0.3806 C 0 0 0.6320 -1.7804 -1.0221 C 0 0 2 0 0 0 1.2326 -2.4102 -1.6783 H 0 0 -0.4319 -1.0720 -1.8580 C 0 0 -1.4272 -0.3895 -0.9514 C 0 0 -2.2406 0.5919 -1.5148 C 0 0 -3.1172 1.2545 -0.6923 C 0 0 -3.2242 0.9141 0.6648 C 0 0 -2.4237 -0.0724 1.2168 C 0 0 -1.5105 -0.7163 0.3807 C 0 0 -4.1790 1.6851 1.2332 O 0 0 -4.9370 2.2334 0.1346 C 0 0 -4.0047 2.2373 -0.9666 O 0 0 -1.0479 -3.4507 -0.6768 C 0 0 0.4900 -4.1311 1.3508 H 0 0 1.4440 -4.1265 -0.1519 H 0 0 1.7384 -2.8888 1.0929 H 0 0 -0.0159 -0.3913 2.5071 H 0 0 0.9315 -1.8954 2.4518 H 0 0 2.2265 0.7208 2.5981 H 0 0 4.1234 2.0342 -2.1530 H 0 0 5.3296 1.0078 -1.3251 H 0 0 3.8623 2.9085 1.6639 H 0 0 5.1340 1.6604 1.5271 H 0 0 2.5604 -0.3878 -2.2510 H 0 0 0.0451 -0.3287 -2.4968 H 0 0 -0.9499 -1.8026 -2.4794 H 0 0 -2.1567 0.8543 -2.5591 H 0 0 -2.5035 -0.3347 2.2614 H 0 0 -5.7938 1.5991 -0.0925 H 0 0 -5.2639 3.2474 0.3646 H 0 0 -1.7895 -2.8035 -1.1451 H 0 0 -0.5812 -4.0776 -1.4367 H 0 0 -1.5344 -4.0822 0.0666 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 15 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 23 1 0 3 5 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 14 1 0 6 7 2 0 7 8 1 0 7 33 1 0 8 12 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 12 1 0 12 36 1 0 12 37 1 0 13 14 2 0 13 38 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 39 1 0 17 40 1 0 18 23 1 0 18 19 2 0 19 20 1 0 19 41 1 0 20 26 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 22 42 1 0 24 25 1 0 25 26 1 0 25 43 1 0 25 44 1 0 27 45 1 0 27 46 1 0 27 47 1 0 M CHG 1 2 1 M END > Phyto_00136 > Californidine perchlorate $$$$ Phyto_00137 SciTegic07211614013D 45 47 0 0 0 0 999 V2000 5.4743 -0.9357 -0.9287 C 0 0 4.8301 -0.5960 0.3008 O 0 0 3.5079 -0.2772 0.2384 C 0 0 2.5535 -1.2811 0.2526 C 0 0 1.1958 -0.9444 0.1885 C 0 0 0.8031 0.4033 0.1103 C 0 0 1.7735 1.3984 0.0966 C 0 0 3.1176 1.0583 0.1609 C 0 0 4.0616 2.0365 0.1476 O 0 0 4.4606 2.5357 -1.1306 C 0 0 1.4054 2.7072 0.0211 O 0 0 1.1855 3.3915 1.2562 C 0 0 -0.5091 0.7186 0.0497 O 0 0 -1.4737 -0.2169 0.0613 C 0 0 -1.1984 -1.5496 0.1348 C 0 0 0.1510 -1.9809 0.2080 C 0 0 0.4348 -3.1661 0.2798 O 0 0 -2.2105 -2.4594 0.1434 O 0 0 -2.3105 -3.3295 -0.9858 C 0 0 -2.8820 0.2144 -0.0086 C 0 0 -3.2785 1.1629 -0.9558 C 0 0 -4.5962 1.5589 -1.0209 C 0 0 -5.5286 1.0254 -0.1395 C 0 0 -5.1378 0.0867 0.8075 C 0 0 -3.8234 -0.3196 0.8761 C 0 0 -6.8254 1.4230 -0.2035 O 0 0 2.9324 -2.5842 0.3286 O 0 0 4.9299 -1.7469 -1.4120 H 0 0 5.4872 -0.0653 -1.5847 H 0 0 6.4971 -1.2539 -0.7271 H 0 0 5.2810 3.2422 -1.0048 H 0 0 4.7879 1.7069 -1.7583 H 0 0 3.6172 3.0387 -1.6037 H 0 0 0.3890 2.8947 1.8100 H 0 0 2.1015 3.3785 1.8468 H 0 0 0.8984 4.4234 1.0537 H 0 0 -3.1027 -4.0582 -0.8140 H 0 0 -1.3633 -3.8494 -1.1288 H 0 0 -2.5418 -2.7444 -1.8759 H 0 0 -2.5536 1.5814 -1.6383 H 0 0 -4.9044 2.2881 -1.7556 H 0 0 -5.8659 -0.3254 1.4906 H 0 0 -3.5206 -1.0493 1.6125 H 0 0 -7.0301 2.1879 0.3515 H 0 0 3.0731 -3.0037 -0.5312 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 27 1 0 5 16 1 0 5 6 2 0 6 7 1 0 6 13 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 31 1 0 10 32 1 0 10 33 1 0 11 12 1 0 12 34 1 0 12 35 1 0 12 36 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 19 37 1 0 19 38 1 0 19 39 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 40 1 0 22 23 2 0 22 41 1 0 23 24 1 0 23 26 1 0 24 25 2 0 24 42 1 0 25 43 1 0 26 44 1 0 27 45 1 0 M END > Phyto_00137 > Calycopterin $$$$ Phyto_00138 SciTegic07211614013D 33 35 0 0 0 0 999 V2000 6.1450 -1.1481 0.5428 C 0 0 5.4753 -0.1120 -0.1782 O 0 0 4.1253 -0.0327 -0.0340 C 0 0 3.4109 0.9535 -0.7090 C 0 0 2.0374 1.0344 -0.5631 C 0 0 1.3715 0.1241 0.2556 C 0 0 2.0924 -0.8576 0.9330 C 0 0 3.4625 -0.9342 0.7847 C 0 0 -0.1017 0.2032 0.4097 C 0 0 -0.6862 1.2803 0.9959 C 0 0 -2.0031 1.3880 1.1722 O 0 0 -2.8654 0.5948 0.5091 C 0 0 -2.4155 -0.5739 -0.1301 C 0 0 -0.9750 -0.8831 -0.0748 C 0 0 -0.5340 -1.9704 -0.4053 O 0 0 -3.3108 -1.4030 -0.8052 C 0 0 -4.6353 -1.0725 -0.8525 C 0 0 -5.0921 0.0874 -0.2297 C 0 0 -4.2157 0.9174 0.4475 C 0 0 -6.4102 0.4065 -0.2877 O 0 0 4.0629 1.8371 -1.5112 O 0 0 7.2148 -1.0992 0.3396 H 0 0 5.9718 -1.0178 1.6111 H 0 0 5.7594 -2.1177 0.2279 H 0 0 1.4819 1.7988 -1.0861 H 0 0 1.5783 -1.5614 1.5708 H 0 0 4.0194 -1.6980 1.3071 H 0 0 -0.0541 2.0877 1.3348 H 0 0 -2.9586 -2.3025 -1.2882 H 0 0 -5.3311 -1.7123 -1.3750 H 0 0 -4.5804 1.8138 0.9270 H 0 0 -6.9352 0.0434 0.4388 H 0 0 4.1467 1.5467 -2.4298 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 5 25 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 26 1 0 8 27 1 0 9 14 1 0 9 10 2 0 10 11 1 0 10 28 1 0 11 12 1 0 12 19 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 2 0 16 29 1 0 17 18 1 0 17 30 1 0 18 19 2 0 18 20 1 0 19 31 1 0 20 32 1 0 21 33 1 0 M END > Phyto_00138 > Calycosin $$$$ Phyto_00139 SciTegic07211614013D 54 57 0 0 0 0 999 V2000 9.1038 0.9760 -1.2601 C 0 0 8.5742 0.0860 -0.2756 O 0 0 7.2262 0.0954 -0.0960 C 0 0 6.6447 -0.7473 0.8475 C 0 0 7.4246 -1.5785 1.5894 O 0 0 5.2733 -0.7386 1.0303 C 0 0 4.4769 0.1147 0.2688 C 0 0 3.0062 0.1269 0.4612 C 0 0 2.4583 0.5377 1.6345 C 0 0 1.1444 0.5495 1.8596 O 0 0 0.2604 0.4597 0.8484 C 0 0 0.6703 0.0206 -0.4229 C 0 0 -0.2490 -0.0914 -1.4655 C 0 0 -1.5589 0.2305 -1.2502 C 0 0 -1.9748 0.6799 0.0016 C 0 0 -3.2775 1.0059 0.1995 O 0 0 -4.1576 0.8689 -0.9180 C 0 0 2 0 0 0 -3.7235 1.3658 -1.7856 H 0 0 -5.5081 1.5088 -0.5857 C 0 0 2 0 0 0 -6.1659 1.4418 -1.4522 H 0 0 -5.3137 2.8814 -0.2388 O 0 0 -6.1405 0.7669 0.5958 C 0 0 1 0 0 0 -5.5074 0.8765 1.4762 H 0 0 -7.4343 1.3107 0.8645 O 0 0 -6.2707 -0.7177 0.2414 C 0 0 2 0 0 0 -6.9446 -0.8318 -0.6077 H 0 0 -6.7913 -1.4328 1.3637 O 0 0 -4.8907 -1.2717 -0.1228 C 0 0 1 0 0 0 -4.2290 -1.1955 0.7399 H 0 0 -5.0228 -2.7387 -0.5367 C 0 0 -3.7235 -3.2879 -0.7655 O 0 0 -4.3474 -0.5174 -1.2082 O 0 0 -1.0742 0.7920 1.0466 C 0 0 2.0960 -0.3072 -0.6161 C 0 0 2.4966 -0.8996 -1.6032 O 0 0 5.0639 0.9523 -0.6779 C 0 0 6.4330 0.9439 -0.8531 C 0 0 8.6770 0.7361 -2.2340 H 0 0 8.8508 2.0027 -0.9955 H 0 0 10.1877 0.8682 -1.3020 H 0 0 7.5642 -2.4479 1.1896 H 0 0 4.8208 -1.3920 1.7616 H 0 0 3.1183 0.8703 2.4220 H 0 0 0.0723 -0.4354 -2.4376 H 0 0 -2.2742 0.1407 -2.0544 H 0 0 -4.9141 3.4119 -0.9416 H 0 0 -7.4266 2.2510 1.0901 H 0 0 -7.6653 -1.1338 1.6496 H 0 0 -5.5185 -3.2970 0.2574 H 0 0 -5.6122 -2.8066 -1.4511 H 0 0 -3.7308 -4.2174 -1.0320 H 0 0 -1.4081 1.1367 2.0142 H 0 0 4.4477 1.6112 -1.2717 H 0 0 6.8869 1.5965 -1.5842 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 3 37 1 0 3 4 2 0 4 5 1 0 4 6 1 0 5 41 1 0 6 7 2 0 6 42 1 0 7 8 1 0 7 36 1 0 8 34 1 0 8 9 2 0 9 10 1 0 9 43 1 0 10 11 1 0 11 33 1 0 11 12 2 0 12 13 1 0 12 34 1 0 13 14 2 0 13 44 1 0 14 15 1 0 14 45 1 0 15 16 1 0 15 33 2 0 16 17 1 0 17 18 1 0 17 32 1 0 17 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 21 46 1 0 22 23 1 0 22 24 1 0 22 25 1 0 24 47 1 0 25 26 1 0 25 27 1 0 25 28 1 0 27 48 1 0 28 29 1 0 28 30 1 0 28 32 1 0 30 31 1 0 30 49 1 0 30 50 1 0 31 51 1 0 33 52 1 0 34 35 2 0 36 37 2 0 36 53 1 0 37 54 1 0 M END > Phyto_00139 > Calycosin 7-glucoside $$$$ Phyto_00140 SciTegic07211614013D 26 27 0 0 0 0 999 V2000 -1.9664 0.7262 0.9888 C 0 0 -0.8240 0.4752 0.0026 C 0 0 0.4829 1.1667 0.4987 C 0 0 1.4698 1.0322 -0.7017 C 0 0 1.8104 -0.4750 -0.7546 C 0 0 1.0034 -1.1015 0.4233 C 0 0 1.0538 0.0698 1.4664 C 0 0 -0.4600 -1.0419 -0.0368 C 0 0 -1.2222 -2.0460 -0.3933 C 0 0 -1.2015 0.9867 -1.3891 C 0 0 -2.1426 1.7984 1.0755 H 0 0 -2.8715 0.2373 0.6285 H 0 0 -1.6990 0.3218 1.9651 H 0 0 0.3678 2.1677 0.9145 H 0 0 2.3701 1.6197 -0.5219 H 0 0 0.9879 1.3462 -1.6276 H 0 0 2.8794 -0.6286 -0.6072 H 0 0 1.4912 -0.9038 -1.7046 H 0 0 1.3518 -2.0727 0.7746 H 0 0 0.3954 -0.1097 2.3164 H 0 0 2.0726 0.2929 1.7833 H 0 0 -0.8302 -3.0523 -0.3813 H 0 0 -2.2425 -1.8676 -0.6990 H 0 0 -0.4654 0.6415 -2.1151 H 0 0 -2.1861 0.6065 -1.6612 H 0 0 -1.2219 2.0765 -1.3825 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 8 1 0 2 3 1 0 2 10 1 0 3 7 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 15 1 0 4 16 1 0 5 6 1 0 5 17 1 0 5 18 1 0 6 7 1 0 6 8 1 0 6 19 1 0 7 20 1 0 7 21 1 0 8 9 2 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 M END > Phyto_00140 > D,L-Camphene $$$$ Phyto_00141 SciTegic07211614013D 27 28 0 0 0 0 999 V2000 2.2764 -0.6980 0.0890 C 0 0 0.9121 -0.3152 -0.4882 C 0 0 0.7410 1.2432 -0.6170 C 0 0 0.8379 1.6672 0.8810 C 0 0 0.1777 0.5008 1.6559 C 0 0 -0.2459 -0.5154 0.5518 C 0 0 -1.4103 0.1699 -0.1771 C 0 0 -2.5768 -0.1412 -0.1484 O 0 0 -0.7820 1.3250 -0.9429 C 0 0 -0.4994 -1.9530 1.0099 C 0 0 0.6317 -1.0374 -1.8076 C 0 0 2.2640 -1.7468 0.3857 H 0 0 3.0469 -0.5431 -0.6662 H 0 0 2.4901 -0.0769 0.9589 H 0 0 1.4085 1.7503 -1.3137 H 0 0 1.8806 1.7806 1.1777 H 0 0 0.2919 2.5953 1.0499 H 0 0 -0.6965 0.8554 2.2019 H 0 0 0.8939 0.0438 2.3387 H 0 0 -0.9476 1.2050 -2.0136 H 0 0 -1.1926 2.2749 -0.6006 H 0 0 -0.7426 -2.5720 0.1463 H 0 0 0.3951 -2.3426 1.4958 H 0 0 -1.3314 -1.9686 1.7139 H 0 0 -0.2884 -0.6503 -2.2453 H 0 0 1.4600 -0.8706 -2.4962 H 0 0 0.5239 -2.1059 -1.6211 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 6 1 0 2 3 1 0 2 11 1 0 3 9 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 1 0 6 10 1 0 7 8 2 0 7 9 1 0 9 20 1 0 9 21 1 0 10 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 11 27 1 0 M END > Phyto_00141 > DL-Camphor $$$$ Phyto_00142 SciTegic07211614013D 42 46 0 0 0 0 999 V2000 -4.3463 -2.8950 1.2099 C 0 0 -3.2169 -1.8637 1.2521 C 0 0 -3.1448 -1.1313 -0.0893 C 0 0 2 0 0 0 -2.0384 -0.1075 -0.0480 C 0 0 -2.2957 1.2263 0.0061 C 0 0 -3.6956 1.7804 -0.0097 C 0 0 -4.6616 0.7404 0.2943 O 0 0 -4.4571 -0.4295 -0.3531 C 0 0 -5.2829 -0.8909 -1.1048 O 0 0 -1.2162 2.1322 0.0659 C 0 0 -1.4381 3.3307 0.1266 O 0 0 0.0563 1.6912 0.0564 N 0 0 1.3271 2.4262 0.1054 C 0 0 2.4220 1.3918 0.0587 C 0 0 3.7784 1.4836 0.0710 C 0 0 4.5262 0.2899 0.0149 C 0 0 5.9289 0.3075 0.0236 C 0 0 6.6176 -0.8666 -0.0302 C 0 0 5.9471 -2.0864 -0.0940 C 0 0 4.5876 -2.1411 -0.1050 C 0 0 3.8399 -0.9499 -0.0514 C 0 0 2.5066 -0.9769 -0.0618 N 0 0 1.7929 0.1366 -0.0099 C 0 0 0.3269 0.3536 -0.0030 C 0 0 -0.7097 -0.5530 -0.0604 C 0 0 -2.8872 -2.0716 -1.1340 O 0 0 -5.2932 -2.3894 1.0208 H 0 0 -4.1527 -3.6136 0.4135 H 0 0 -4.3976 -3.4169 2.1655 H 0 0 -2.2700 -2.3694 1.4412 H 0 0 -3.4105 -1.1452 2.0485 H 0 0 -3.7762 2.5738 0.7333 H 0 0 -3.9085 2.1901 -0.9971 H 0 0 1.3926 2.9982 1.0310 H 0 0 1.4069 3.0939 -0.7525 H 0 0 4.2692 2.4442 0.1231 H 0 0 6.4599 1.2467 0.0724 H 0 0 7.6974 -0.8518 -0.0230 H 0 0 6.5159 -3.0035 -0.1350 H 0 0 4.0840 -3.0952 -0.1543 H 0 0 -0.4973 -1.6107 -0.1109 H 0 0 -3.5638 -2.7568 -1.2222 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 30 1 0 2 31 1 0 3 8 1 0 3 4 1 0 3 26 1 0 4 25 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 6 32 1 0 6 33 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 12 1 0 12 24 1 0 12 13 1 0 13 14 1 0 13 34 1 0 13 35 1 0 14 23 1 0 14 15 2 0 15 16 1 0 15 36 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 37 1 0 18 19 2 0 18 38 1 0 19 20 1 0 19 39 1 0 20 21 2 0 20 40 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 41 1 0 26 42 1 0 M END > Phyto_00142 > Camptothecin $$$$ Phyto_00143 SciTegic07211614013D 46 50 0 0 0 0 999 V2000 6.3723 2.0245 0.3413 C 0 0 5.6834 0.7786 0.2171 O 0 0 4.3244 0.8244 0.1922 C 0 0 3.5888 -0.3484 0.0734 C 0 0 2.1993 -0.3038 0.0468 C 0 0 1.5517 0.9091 0.1462 C 0 0 0.0488 1.0040 0.1332 C 0 0 -0.5601 -0.2931 -0.4087 C 0 0 -2.0541 -0.2418 -0.2074 C 0 0 -2.6997 0.9361 -0.5898 C 0 0 -4.0711 1.0111 -0.4120 C 0 0 -4.7878 -0.0638 0.1358 C 0 0 -4.1411 -1.2300 0.5113 C 0 0 -2.7607 -1.2958 0.3272 C 0 0 -2.0683 -2.5724 0.7395 C 0 0 -0.7114 -2.6642 0.0441 C 0 0 0.0397 -1.4260 0.3033 N 0 0 1.4430 -1.5965 -0.1000 C 0 0 -6.0960 0.2720 0.2006 O 0 0 -6.1342 1.7067 0.0511 C 0 0 -4.9354 2.0134 -0.6911 O 0 0 2.2875 2.0794 0.2619 C 0 0 3.6672 2.0408 0.2845 C 0 0 4.2301 -1.5442 -0.0175 O 0 0 4.5640 -2.0032 -1.3289 C 0 0 6.1163 2.6667 -0.5014 H 0 0 6.0785 2.5110 1.2714 H 0 0 7.4475 1.8459 0.3485 H 0 0 -0.2548 1.8375 -0.5002 H 0 0 -0.3108 1.1752 1.1478 H 0 0 -0.3405 -0.3796 -1.4728 H 0 0 -2.1467 1.7629 -1.0107 H 0 0 -4.6880 -2.0604 0.9329 H 0 0 -2.6815 -3.4269 0.4536 H 0 0 -1.9236 -2.5745 1.8198 H 0 0 -0.1569 -3.5167 0.4364 H 0 0 -0.8585 -2.7843 -1.0292 H 0 0 1.4810 -1.9185 -1.1407 H 0 0 1.9070 -2.3573 0.5277 H 0 0 -6.1146 2.1930 1.0264 H 0 0 -7.0185 2.0111 -0.5088 H 0 0 1.7768 3.0283 0.3345 H 0 0 4.2330 2.9564 0.3740 H 0 0 3.6535 -2.1137 -1.9179 H 0 0 5.2226 -1.2803 -1.8102 H 0 0 5.0705 -2.9659 -1.2589 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 3 23 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 18 1 0 5 6 2 0 6 7 1 0 6 22 1 0 7 8 1 0 7 29 1 0 7 30 1 0 8 17 1 0 8 9 1 0 8 31 1 0 9 14 1 0 9 10 2 0 10 11 1 0 10 32 1 0 11 21 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 33 1 0 14 15 1 0 15 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 36 1 0 16 37 1 0 17 18 1 0 18 38 1 0 18 39 1 0 19 20 1 0 20 21 1 0 20 40 1 0 20 41 1 0 22 23 2 0 22 42 1 0 23 43 1 0 24 25 1 0 25 44 1 0 25 45 1 0 25 46 1 0 M END > Phyto_00143 > Canadine $$$$ Phyto_00144 SciTegic07211614013D 26 28 0 0 0 0 999 V2000 0.3540 -1.4024 -1.7494 C 0 0 0.0161 -0.7722 -0.3968 C 0 0 1 0 0 0 1.0490 -1.1064 0.7198 C 0 0 1 0 0 0 0.9506 -2.0964 1.1650 H 0 0 2.4503 -0.7807 0.1215 C 0 0 2.4673 0.7692 0.1115 C 0 0 1.0732 1.1328 0.7048 C 0 0 1 0 0 0 0.9844 2.1308 1.1340 H 0 0 0.0222 0.7869 -0.4106 C 0 0 2 0 0 0 -1.3823 1.1198 0.1081 C 0 0 -1.8178 2.2359 0.2646 O 0 0 -2.0509 -0.0095 0.3527 O 0 0 -1.3646 -1.1278 0.1056 C 0 0 -1.7825 -2.2508 0.2603 O 0 0 0.3462 1.3901 -1.7789 C 0 0 0.8588 0.0216 1.6349 O 0 0 0.3669 -2.4879 -1.6514 H 0 0 -0.3981 -1.1127 -2.4832 H 0 0 1.3340 -1.0555 -2.0771 H 0 0 3.2429 -1.1715 0.7595 H 0 0 2.5388 -1.1744 -0.8911 H 0 0 2.5648 1.1478 -0.9059 H 0 0 3.2681 1.1535 0.7434 H 0 0 -0.3973 1.0628 -2.5056 H 0 0 0.3318 2.4778 -1.7091 H 0 0 1.3351 1.0596 -2.0967 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 9 1 0 2 13 1 0 2 3 1 0 3 4 1 0 3 16 1 0 3 5 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 22 1 0 6 23 1 0 7 8 1 0 7 9 1 0 7 16 1 0 9 10 1 0 9 15 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 15 24 1 0 15 25 1 0 15 26 1 0 M END > Phyto_00144 > Cantharidin $$$$ Phyto_00145 SciTegic07211614013D 32 31 0 0 0 0 999 V2000 6.7247 -0.2331 0.0000 C 0 0 5.4326 0.5862 0.0000 C 0 0 4.2294 -0.3588 0.0000 C 0 0 2.9373 0.4605 0.0000 C 0 0 1.7341 -0.4846 0.0000 C 0 0 0.4420 0.3348 0.0000 C 0 0 -0.7612 -0.6103 0.0000 C 0 0 -2.0533 0.2091 0.0000 C 0 0 -3.2565 -0.7360 0.0000 C 0 0 -4.5292 0.0711 0.0000 C 0 0 -4.4790 1.2783 0.0000 O 0 0 -5.7185 -0.5512 0.0000 O 0 0 6.7564 -0.8616 0.8900 H 0 0 6.7564 -0.8617 -0.8900 H 0 0 7.5819 0.4402 0.0000 H 0 0 5.4010 1.2147 -0.8900 H 0 0 5.4010 1.2148 0.8900 H 0 0 4.2611 -0.9873 0.8900 H 0 0 4.2611 -0.9874 -0.8900 H 0 0 2.9056 1.0890 -0.8900 H 0 0 2.9056 1.0891 0.8900 H 0 0 1.7658 -1.1131 0.8900 H 0 0 1.7658 -1.1131 -0.8900 H 0 0 0.4103 0.9633 -0.8900 H 0 0 0.4103 0.9633 0.8900 H 0 0 -0.7295 -1.2388 0.8900 H 0 0 -0.7295 -1.2388 -0.8900 H 0 0 -2.0850 0.8376 -0.8900 H 0 0 -2.0850 0.8376 0.8900 H 0 0 -3.2249 -1.3645 0.8900 H 0 0 -3.2249 -1.3645 -0.8900 H 0 0 -6.5070 0.0087 0.0000 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 16 1 0 2 17 1 0 3 4 1 0 3 18 1 0 3 19 1 0 4 5 1 0 4 20 1 0 4 21 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 2 0 10 12 1 0 12 32 1 0 M END > Phyto_00145 > Capric acid $$$$ Phyto_00146 SciTegic07211614013D 20 19 0 0 0 0 999 V2000 4.1274 -0.2151 0.0000 C 0 0 2.7948 0.5366 0.0000 C 0 0 1.6419 -0.4692 0.0000 C 0 0 0.3093 0.2825 0.0000 C 0 0 -0.8437 -0.7233 0.0000 C 0 0 -2.1562 0.0171 0.0000 C 0 0 -2.1683 1.2253 0.0000 O 0 0 -3.3119 -0.6656 0.0000 O 0 0 4.1914 -0.8412 0.8900 H 0 0 4.1914 -0.8412 -0.8900 H 0 0 4.9488 0.5014 0.0000 H 0 0 2.7308 1.1626 -0.8900 H 0 0 2.7308 1.1627 0.8900 H 0 0 1.7059 -1.0953 0.8900 H 0 0 1.7059 -1.0953 -0.8900 H 0 0 0.2453 0.9085 -0.8900 H 0 0 0.2453 0.9086 0.8900 H 0 0 -0.7797 -1.3494 0.8900 H 0 0 -0.7797 -1.3494 -0.8900 H 0 0 -4.1281 -0.1471 0.0000 H 0 0 1 2 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 3 1 0 2 12 1 0 2 13 1 0 3 4 1 0 3 14 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 2 0 6 8 1 0 8 20 1 0 M END > Phyto_00146 > Caproic acid $$$$ Phyto_00147 SciTegic07211614013D 49 49 0 0 0 0 999 V2000 8.4635 -1.8385 1.2112 C 0 0 8.2804 -0.3403 0.9610 C 0 0 9.5478 0.2283 0.3196 C 0 0 7.1097 -0.1247 0.0369 C 0 0 6.0832 0.5854 0.4347 C 0 0 4.9125 0.8010 -0.4894 C 0 0 3.6260 0.3460 0.2027 C 0 0 2.4374 0.5649 -0.7355 C 0 0 1.1509 0.1099 -0.0435 C 0 0 -0.0198 0.3254 -0.9676 C 0 0 0.1573 0.7966 -2.0711 O 0 0 -1.2637 -0.0053 -0.5679 N 0 0 -2.4010 0.1986 -1.4685 C 0 0 -3.6675 -0.2546 -0.7889 C 0 0 -4.4022 0.6394 -0.0325 C 0 0 -5.5669 0.2243 0.5929 C 0 0 -5.9941 -1.0932 0.4577 C 0 0 -5.2529 -1.9841 -0.3019 C 0 0 -4.0949 -1.5620 -0.9279 C 0 0 -7.1363 -1.5054 1.0700 O 0 0 -6.2906 1.1023 1.3377 O 0 0 -5.7915 2.4380 1.4326 C 0 0 7.5606 -2.2436 1.6681 H 0 0 8.6501 -2.3449 0.2642 H 0 0 9.3103 -1.9944 1.8796 H 0 0 8.0938 0.1661 1.9080 H 0 0 9.4174 1.2957 0.1414 H 0 0 10.3946 0.0724 0.9880 H 0 0 9.7344 -0.2781 -0.6274 H 0 0 7.1169 -0.5556 -0.9534 H 0 0 6.0760 1.0164 1.4250 H 0 0 5.0584 0.2226 -1.4017 H 0 0 4.8363 1.8594 -0.7384 H 0 0 3.4801 0.9244 1.1150 H 0 0 3.7022 -0.7124 0.4517 H 0 0 2.5833 -0.0135 -1.6479 H 0 0 2.3612 1.6233 -0.9846 H 0 0 1.0050 0.6882 0.8688 H 0 0 1.2271 -0.9486 0.2055 H 0 0 -1.4054 -0.3822 0.3146 H 0 0 -2.4814 1.2565 -1.7184 H 0 0 -2.2509 -0.3797 -2.3801 H 0 0 -4.0686 1.6614 0.0705 H 0 0 -5.5823 -3.0071 -0.4084 H 0 0 -3.5205 -2.2563 -1.5233 H 0 0 -7.9318 -1.4002 0.5304 H 0 0 -6.4613 3.0328 2.0537 H 0 0 -4.7978 2.4236 1.8804 H 0 0 -5.7348 2.8763 0.4363 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 4 1 0 2 26 1 0 3 27 1 0 3 28 1 0 3 29 1 0 4 5 2 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 32 1 0 6 33 1 0 7 8 1 0 7 34 1 0 7 35 1 0 8 9 1 0 8 36 1 0 8 37 1 0 9 10 1 0 9 38 1 0 9 39 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 40 1 0 13 14 1 0 13 41 1 0 13 42 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 43 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 44 1 0 19 45 1 0 20 46 1 0 21 22 1 0 22 47 1 0 22 48 1 0 22 49 1 0 M END > Phyto_00147 > Capsaicin $$$$ Phyto_00148 SciTegic07211614013D 34 35 0 0 0 0 999 V2000 2.6681 -3.2404 -0.3053 C 0 0 1.8469 -2.1787 0.1850 O 0 0 2.3128 -0.9147 0.0234 C 0 0 3.5313 -0.6986 -0.5928 C 0 0 4.0099 0.5950 -0.7597 C 0 0 3.2703 1.6809 -0.3095 C 0 0 2.0466 1.4826 0.3034 C 0 0 1.5582 0.1780 0.4813 C 0 0 0.2604 -0.0427 1.1383 C 0 0 0.2146 -0.2783 2.3327 O 0 0 -0.9762 0.0208 0.3565 C 0 0 -2.1711 -0.0772 0.9752 C 0 0 -3.4139 -0.0134 0.1895 C 0 0 -3.3605 0.1545 -1.1980 C 0 0 -4.5292 0.2071 -1.9278 C 0 0 -5.7531 0.1066 -1.2893 C 0 0 -5.8144 -0.0539 0.0841 C 0 0 -4.6546 -0.1145 0.8272 C 0 0 1.3229 2.5450 0.7371 O 0 0 5.2070 0.7985 -1.3657 O 0 0 3.6331 -3.2169 0.2010 H 0 0 2.1800 -4.1958 -0.1129 H 0 0 2.8176 -3.1183 -1.3781 H 0 0 4.1126 -1.5376 -0.9458 H 0 0 3.6497 2.6832 -0.4428 H 0 0 -0.9317 0.1460 -0.7152 H 0 0 -2.2156 -0.2024 2.0470 H 0 0 -2.4063 0.2378 -1.6970 H 0 0 -4.4896 0.3315 -2.9998 H 0 0 -6.6652 0.1534 -1.8659 H 0 0 -6.7733 -0.1315 0.5750 H 0 0 -4.7040 -0.2402 1.8987 H 0 0 1.5175 2.8085 1.6469 H 0 0 5.1490 0.9063 -2.3250 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 25 1 0 7 8 2 0 7 19 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 26 1 0 12 13 1 0 12 27 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 28 1 0 15 16 2 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 2 0 17 31 1 0 18 32 1 0 19 33 1 0 20 34 1 0 M END > Phyto_00148 > Cardamomin $$$$ Phyto_00149 SciTegic07211614013D 26 27 0 0 0 0 999 V2000 -3.2710 -0.6967 -0.0809 C 0 0 -1.8617 -0.1788 0.0483 C 0 0 -1.6314 1.1080 -0.0346 C 0 0 -0.2269 1.6435 0.0988 C 0 0 0.7130 0.7642 -0.7413 C 0 0 2 0 0 0 1.0424 1.1874 -1.6902 H 0 0 0.4430 -0.7489 -0.6503 C 0 0 2 0 0 0 0.5852 -1.3536 -1.5459 H 0 0 -0.7246 -1.1465 0.2668 C 0 0 1.6798 -0.1459 0.0189 C 0 0 3.0385 -0.4271 -0.6259 C 0 0 1.6815 -0.0543 1.5461 C 0 0 -3.9525 0.1394 -0.2373 H 0 0 -3.3313 -1.3783 -0.9294 H 0 0 -3.5485 -1.2260 0.8307 H 0 0 -2.4528 1.7907 -0.1951 H 0 0 -0.1904 2.6703 -0.2652 H 0 0 0.0793 1.6117 1.1444 H 0 0 -1.0517 -2.1579 0.0255 H 0 0 -0.4035 -1.1041 1.3076 H 0 0 3.8239 0.0536 -0.0427 H 0 0 3.2124 -1.5028 -0.6524 H 0 0 3.0471 -0.0325 -1.6419 H 0 0 0.6599 -0.1402 1.9164 H 0 0 2.2863 -0.8622 1.9579 H 0 0 2.0994 0.9048 1.8521 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 9 1 0 2 3 2 0 3 4 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 10 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 19 1 0 9 20 1 0 10 11 1 0 10 12 1 0 11 21 1 0 11 22 1 0 11 23 1 0 12 24 1 0 12 25 1 0 12 26 1 0 M END > Phyto_00149 > alpha-Carene $$$$ Phyto_00150 SciTegic07211614013D 55 58 0 0 0 0 999 V2000 -4.1695 2.5572 -0.2629 C 0 0 -4.2798 1.0622 -0.1090 C 0 0 -3.1471 0.3041 0.1597 C 0 0 -3.2530 -1.0964 0.2985 C 0 0 -4.4860 -1.7184 0.1667 C 0 0 -5.6206 -0.9609 -0.1077 C 0 0 -5.5202 0.4303 -0.2512 C 0 0 -6.7258 1.2306 -0.5413 C 0 0 -7.3915 1.6786 0.3708 O 0 0 -7.0881 1.4644 -1.8178 O 0 0 -6.8245 -1.5688 -0.2369 O 0 0 -2.0386 -1.8941 0.5907 C 0 0 -2.1345 -3.0471 0.9633 O 0 0 -0.7129 -1.2735 0.4178 C 0 0 -0.6101 0.1280 0.2723 C 0 0 -1.8274 0.9549 0.2956 C 0 0 -1.7479 2.1619 0.4258 O 0 0 0.6458 0.7176 0.1070 C 0 0 1.7882 -0.0772 0.0869 C 0 0 1.6911 -1.4483 0.2297 C 0 0 0.4395 -2.0570 0.3963 C 0 0 0.3503 -3.4031 0.5363 O 0 0 2.8146 -2.2101 0.2090 O 0 0 3.1412 0.5622 -0.0914 C 0 0 1 0 0 0 3.0159 1.5844 -0.4484 H 0 0 3.8799 0.5763 1.2494 C 0 0 1 0 0 0 3.9696 -0.4424 1.6266 H 0 0 5.2764 1.1725 1.0479 C 0 0 2 0 0 0 5.1869 2.2075 0.7180 H 0 0 6.0185 0.3579 -0.0161 C 0 0 1 0 0 0 6.1515 -0.6652 0.3355 H 0 0 5.1972 0.3522 -1.3081 C 0 0 2 0 0 0 5.0990 1.3717 -1.6811 H 0 0 3.8999 -0.1856 -1.0439 O 0 0 5.9027 -0.5093 -2.3574 C 0 0 5.1978 -0.4223 -3.5973 O 0 0 7.2964 0.9471 -0.2652 O 0 0 6.0010 1.1239 2.2786 O 0 0 3.1520 1.3717 2.1873 O 0 0 0.7516 2.0623 -0.0332 O 0 0 -3.8561 2.7957 -1.2793 H 0 0 -5.1384 3.0154 -0.0645 H 0 0 -3.4341 2.9419 0.4437 H 0 0 -4.5653 -2.7898 0.2765 H 0 0 -7.8851 1.9937 -1.9580 H 0 0 -7.3171 -1.6459 0.5916 H 0 0 0.2494 -3.8797 -0.2990 H 0 0 3.2145 -2.3448 1.0790 H 0 0 6.9235 -0.1523 -2.4939 H 0 0 5.9222 -1.5464 -2.0225 H 0 0 5.5899 -0.9449 -4.3102 H 0 0 7.8708 0.9837 0.5118 H 0 0 6.8979 1.4807 2.2213 H 0 0 3.5634 1.4249 3.0608 H 0 0 0.8575 2.5377 0.8022 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 7 1 0 2 3 2 0 3 16 1 0 3 4 1 0 4 5 2 0 4 12 1 0 5 6 1 0 5 44 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 45 1 0 11 46 1 0 12 13 2 0 12 14 1 0 14 21 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 2 0 18 40 1 0 19 20 1 0 19 24 1 0 20 21 2 0 20 23 1 0 21 22 1 0 22 47 1 0 23 48 1 0 24 25 1 0 24 34 1 0 24 26 1 0 26 27 1 0 26 28 1 0 26 39 1 0 28 29 1 0 28 30 1 0 28 38 1 0 30 31 1 0 30 32 1 0 30 37 1 0 32 33 1 0 32 34 1 0 32 35 1 0 35 36 1 0 35 49 1 0 35 50 1 0 36 51 1 0 37 52 1 0 38 53 1 0 39 54 1 0 40 55 1 0 M END > Phyto_00150 > Carminic acid $$$$ Phyto_00151 SciTegic07211614013D 52 54 0 0 0 0 999 V2000 -5.0230 -1.0658 -1.2057 C 0 0 -4.6105 -0.3420 0.0776 C 0 0 -5.0514 -1.1635 1.2907 C 0 0 -3.1130 -0.1754 0.1011 C 0 0 -2.5562 1.0919 0.1570 C 0 0 -1.1740 1.2332 0.1689 C 0 0 -0.3518 0.1123 0.1358 C 0 0 -0.9108 -1.1481 0.0862 C 0 0 -2.2932 -1.2845 0.0675 C 0 0 -0.0846 -2.4072 0.0593 C 0 0 1.3730 -2.1062 -0.2871 C 0 0 1.8462 -0.9529 0.5982 C 0 0 2 0 0 0 1.5877 -1.1620 1.6362 H 0 0 1.1358 0.3210 0.1432 C 0 0 2 0 0 0 1.5300 1.4735 1.0645 C 0 0 3.0449 1.6836 0.9740 C 0 0 3.7752 0.4058 1.3879 C 0 0 3.3561 -0.7547 0.4795 C 0 0 4.0767 -2.0324 0.9145 C 0 0 3.7178 -0.4271 -0.9706 C 0 0 1.5740 0.6479 -1.2612 C 0 0 2.0826 1.7172 -1.5018 O 0 0 1.3994 -0.2488 -2.2446 O 0 0 -0.6220 2.4751 0.2188 O 0 0 -3.3569 2.1904 0.1945 O 0 0 -4.5478 -2.0462 -1.2387 H 0 0 -6.1062 -1.1864 -1.2228 H 0 0 -4.7089 -0.4806 -2.0700 H 0 0 -5.0858 0.6384 0.1105 H 0 0 -4.7575 -0.6479 2.2049 H 0 0 -6.1346 -1.2841 1.2736 H 0 0 -4.5762 -2.1439 1.2577 H 0 0 -2.7314 -2.2707 0.0265 H 0 0 -0.1279 -2.8837 1.0387 H 0 0 -0.4955 -3.0880 -0.6863 H 0 0 1.9852 -2.9885 -0.1000 H 0 0 1.4502 -1.8202 -1.3361 H 0 0 1.2556 1.2307 2.0911 H 0 0 1.0160 2.3834 0.7546 H 0 0 3.3374 2.4982 1.6366 H 0 0 3.3129 1.9374 -0.0516 H 0 0 3.5253 0.1648 2.4212 H 0 0 4.8509 0.5605 1.3041 H 0 0 3.7684 -2.8592 0.2746 H 0 0 5.1539 -1.8890 0.8291 H 0 0 3.8212 -2.2591 1.9495 H 0 0 3.5595 0.6357 -1.1533 H 0 0 4.7643 -0.6745 -1.1488 H 0 0 3.0874 -1.0092 -1.6427 H 0 0 1.6963 0.0061 -3.1289 H 0 0 -0.5319 2.9005 -0.6449 H 0 0 -3.5961 2.4725 1.0879 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 29 1 0 3 30 1 0 3 31 1 0 3 32 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 25 1 0 6 7 2 0 6 24 1 0 7 14 1 0 7 8 1 0 8 9 2 0 8 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 18 1 0 12 14 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 38 1 0 15 39 1 0 16 17 1 0 16 40 1 0 16 41 1 0 17 18 1 0 17 42 1 0 17 43 1 0 18 19 1 0 18 20 1 0 19 44 1 0 19 45 1 0 19 46 1 0 20 47 1 0 20 48 1 0 20 49 1 0 21 22 2 0 21 23 1 0 23 50 1 0 24 51 1 0 25 52 1 0 M END > Phyto_00151 > Carnosic acid $$$$ Phyto_00152 SciTegic07211614013D 50 53 0 0 0 0 999 V2000 -4.9994 -1.0465 -1.0966 C 0 0 -4.5201 -0.3887 0.1989 C 0 0 -4.8036 -1.3202 1.3791 C 0 0 -3.0388 -0.1260 0.1109 C 0 0 -2.5632 1.1709 0.2166 C 0 0 -1.1899 1.4266 0.1350 C 0 0 -0.3381 0.3767 -0.0496 C 0 0 -0.8429 -0.9251 -0.1270 C 0 0 -2.1798 -1.1793 -0.0407 C 0 0 0.2445 -1.9584 -0.3355 C 0 0 2 0 0 0 -0.1649 -2.9642 -0.4298 H 0 0 1.2116 -1.8429 0.8585 C 0 0 1.7475 -0.4111 0.9739 C 0 0 2 0 0 0 1.4539 0.0140 1.9337 H 0 0 1.1630 0.4365 -0.1673 C 0 0 2 0 0 0 1.6983 1.8472 -0.1511 C 0 0 3.2276 1.8298 -0.2446 C 0 0 3.7958 1.0215 0.9239 C 0 0 3.2733 -0.4147 0.8578 C 0 0 3.8699 -1.2275 2.0087 C 0 0 3.6814 -1.0440 -0.4757 C 0 0 1.5185 -0.2875 -1.4592 C 0 0 2.1766 0.2200 -2.3362 O 0 0 1.0251 -1.5558 -1.5431 O 0 0 -0.7135 2.6962 0.2381 O 0 0 -3.4340 2.1991 0.4009 O 0 0 -4.7974 -0.3829 -1.9374 H 0 0 -4.4713 -1.9888 -1.2425 H 0 0 -6.0708 -1.2365 -1.0329 H 0 0 -5.0482 0.5537 0.3449 H 0 0 -4.4622 -0.8515 2.3021 H 0 0 -5.8751 -1.5101 1.4428 H 0 0 -4.2756 -2.2625 1.2332 H 0 0 -2.5519 -2.1898 -0.1230 H 0 0 2.0457 -2.5298 0.7148 H 0 0 0.6824 -2.1049 1.7747 H 0 0 1.2904 2.3985 -0.9984 H 0 0 1.3982 2.3372 0.7752 H 0 0 3.6066 2.8507 -0.1993 H 0 0 3.5294 1.3703 -1.1858 H 0 0 3.4866 1.4771 1.8646 H 0 0 4.8842 1.0147 0.8645 H 0 0 3.4993 -2.2514 1.9607 H 0 0 4.9568 -1.2302 1.9263 H 0 0 3.5787 -0.7798 2.9588 H 0 0 3.6132 -0.2967 -1.2662 H 0 0 4.7066 -1.4078 -0.4071 H 0 0 3.0152 -1.8760 -0.7038 H 0 0 -0.6456 3.1606 -0.6074 H 0 0 -3.7560 2.5939 -0.4210 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 2 30 1 0 3 31 1 0 3 32 1 0 3 33 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 26 1 0 6 7 2 0 6 25 1 0 7 15 1 0 7 8 1 0 8 9 2 0 8 10 1 0 9 34 1 0 10 11 1 0 10 24 1 0 10 12 1 0 12 13 1 0 12 35 1 0 12 36 1 0 13 14 1 0 13 19 1 0 13 15 1 0 15 16 1 0 15 22 1 0 16 17 1 0 16 37 1 0 16 38 1 0 17 18 1 0 17 39 1 0 17 40 1 0 18 19 1 0 18 41 1 0 18 42 1 0 19 20 1 0 19 21 1 0 20 43 1 0 20 44 1 0 20 45 1 0 21 46 1 0 21 47 1 0 21 48 1 0 22 23 2 0 22 24 1 0 25 49 1 0 26 50 1 0 M END > Phyto_00152 > Carnosol $$$$ Phyto_00153 SciTegic07211614013D 25 25 0 0 0 0 999 V2000 3.2376 0.9948 0.0031 C 0 0 1.7833 0.5999 0.0036 C 0 0 1.4281 -0.7409 0.0225 C 0 0 0.0882 -1.1013 0.0233 C 0 0 -0.8884 -0.1247 0.0053 C 0 0 -0.5317 1.2112 -0.0189 C 0 0 0.8026 1.5729 -0.0144 C 0 0 -2.3439 -0.5154 0.0057 C 0 0 -3.0188 0.0304 -1.2543 C 0 0 -3.0281 0.0674 1.2439 C 0 0 2.3909 -1.6999 0.0407 O 0 0 3.5922 1.0745 -1.0245 H 0 0 3.3531 1.9566 0.5029 H 0 0 3.8195 0.2390 0.5307 H 0 0 -0.1909 -2.1445 0.0377 H 0 0 -1.2968 1.9732 -0.0372 H 0 0 1.0786 2.6169 -0.0292 H 0 0 -2.4284 -1.6020 0.0214 H 0 0 -2.9343 1.1170 -1.2700 H 0 0 -2.5314 -0.3847 -2.1364 H 0 0 -4.0715 -0.2521 -1.2540 H 0 0 -2.9435 1.1540 1.2282 H 0 0 -4.0808 -0.2152 1.2442 H 0 0 -2.5472 -0.3215 2.1415 H 0 0 2.6726 -1.9910 -0.8373 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 8 1 0 6 7 2 0 6 16 1 0 7 17 1 0 8 9 1 0 8 10 1 0 8 18 1 0 9 19 1 0 9 20 1 0 9 21 1 0 10 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 M END > Phyto_00153 > Carvacrol $$$$ Phyto_00154 SciTegic07211614013D 27 27 0 0 0 0 999 V2000 3.2894 -0.7941 -0.1150 C 0 0 1.8038 -0.5420 -0.0903 C 0 0 1.0237 -1.5377 0.1842 C 0 0 -0.4721 -1.4393 0.2550 C 0 0 -0.9497 -0.1622 -0.4396 C 0 0 -0.1234 1.0165 0.0903 C 0 0 1.3210 0.8478 -0.3860 C 0 0 2.1552 1.7924 0.2877 O 0 0 -2.4083 0.0645 -0.1359 C 0 0 -3.2781 0.1319 -1.1131 C 0 0 -2.8662 0.2137 1.2921 C 0 0 3.7036 -0.6228 0.8786 H 0 0 3.4780 -1.8250 -0.4145 H 0 0 3.7611 -0.1168 -0.8270 H 0 0 1.4775 -2.4991 0.3744 H 0 0 -0.7839 -1.4208 1.2993 H 0 0 -0.9149 -2.3054 -0.2369 H 0 0 -0.8097 -0.2530 -1.5168 H 0 0 -0.5296 1.9515 -0.2954 H 0 0 -0.1546 1.0253 1.1798 H 0 0 1.3705 1.0267 -1.4601 H 0 0 3.0875 1.7441 0.0354 H 0 0 -2.9499 0.0250 -2.1365 H 0 0 -4.3234 0.2943 -0.8954 H 0 0 -3.9448 0.3694 1.3134 H 0 0 -2.3665 1.0693 1.7464 H 0 0 -2.6185 -0.6898 1.8494 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 9 1 0 5 18 1 0 6 7 1 0 6 19 1 0 6 20 1 0 7 8 1 0 7 21 1 0 8 22 1 0 9 10 2 0 9 11 1 0 10 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 11 27 1 0 M END > Phyto_00154 > Carveol $$$$ Phyto_00155 SciTegic07211614013D 25 25 0 0 0 0 999 V2000 -3.3865 0.6691 0.0725 C 0 0 -1.8927 0.4798 0.0102 C 0 0 -1.0931 1.5381 0.0621 C 0 0 0.4023 1.4413 -0.0025 C 0 0 0.8831 0.0495 0.4052 C 0 0 1 0 0 0 0.6780 -0.1132 1.4633 H 0 0 0.1384 -1.0019 -0.4300 C 0 0 -1.3359 -0.8720 -0.1067 C 0 0 -2.0323 -1.8529 0.0505 O 0 0 2.3648 -0.0653 0.1554 C 0 0 3.1779 -0.3291 1.1481 C 0 0 2.9111 0.1234 -1.2363 C 0 0 -3.7134 0.6399 1.1119 H 0 0 -3.6491 1.6328 -0.3640 H 0 0 -3.8773 -0.1283 -0.4854 H 0 0 -1.5410 2.5164 0.1550 H 0 0 0.8376 2.1809 0.6694 H 0 0 0.7301 1.6485 -1.0212 H 0 0 0.3030 -0.8169 -1.4915 H 0 0 0.4890 -2.0001 -0.1678 H 0 0 4.2398 -0.4114 0.9691 H 0 0 2.7863 -0.4644 2.1455 H 0 0 2.9348 -0.8373 -1.7507 H 0 0 3.9211 0.5293 -1.1782 H 0 0 2.2728 0.8146 -1.7866 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 8 1 0 2 3 2 0 3 4 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 7 1 0 5 10 1 0 7 8 1 0 7 19 1 0 7 20 1 0 8 9 2 0 10 11 2 0 10 12 1 0 11 21 1 0 11 22 1 0 12 23 1 0 12 24 1 0 12 25 1 0 M END > Phyto_00155 > (+)-Carvone $$$$ Phyto_00156 SciTegic07211614013D 25 25 0 0 0 0 999 V2000 3.3863 0.6700 0.0707 C 0 0 1.8926 0.4801 0.0093 C 0 0 1.0927 1.5384 0.0564 C 0 0 -0.4025 1.4411 -0.0087 C 0 0 -0.8833 0.0509 0.4045 C 0 0 2 0 0 0 -0.6775 -0.1064 1.4633 H 0 0 -0.1365 -1.0038 -0.4322 C 0 0 1.3361 -0.8723 -0.1023 C 0 0 2.0327 -1.8524 0.0591 O 0 0 -2.3653 -0.0645 0.1564 C 0 0 -3.1785 -0.3156 1.1523 C 0 0 -2.9117 0.1090 -1.2373 C 0 0 3.7795 0.7868 -0.9391 H 0 0 3.6156 1.5611 0.6552 H 0 0 3.8442 -0.2004 0.5406 H 0 0 1.5404 2.5172 0.1462 H 0 0 -0.8384 2.1834 0.6599 H 0 0 -0.7298 1.6430 -1.0286 H 0 0 -0.2965 -0.8204 -1.4946 H 0 0 -0.4875 -2.0020 -0.1703 H 0 0 -4.2406 -0.3983 0.9745 H 0 0 -2.7869 -0.4400 2.1511 H 0 0 -2.0917 0.3100 -1.9266 H 0 0 -3.4271 -0.8020 -1.5415 H 0 0 -3.6116 0.9445 -1.2517 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 8 1 0 2 3 2 0 3 4 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 7 1 0 5 10 1 0 7 8 1 0 7 19 1 0 7 20 1 0 8 9 2 0 10 11 2 0 10 12 1 0 11 21 1 0 11 22 1 0 12 23 1 0 12 24 1 0 12 25 1 0 M END > Phyto_00156 > (-)-Carvone $$$$ Phyto_00157 SciTegic07211614013D 39 40 0 0 0 0 999 V2000 -2.0225 1.7695 -1.2171 C 0 0 -1.6201 1.2591 0.1399 C 0 0 -2.0202 0.1025 0.6309 C 0 0 -2.6494 -0.7834 -0.4820 C 0 0 -1.3233 -1.5338 -0.9277 C 0 0 -0.4329 -1.7367 0.2856 C 0 0 -0.3463 -2.9288 0.8355 C 0 0 0.3534 -0.5623 0.8730 C 0 0 1 0 0 0 -0.0469 -0.2182 1.8364 H 0 0 1.8589 -0.8629 0.9049 C 0 0 2.0513 0.0247 -0.3269 C 0 0 0.6124 0.5596 -0.1564 C 0 0 2 0 0 0 0.0490 0.5030 -1.0981 H 0 0 0.6616 1.9808 0.5360 C 0 0 -0.8295 2.2146 1.0138 C 0 0 3.1454 1.0798 -0.1590 C 0 0 2.2334 -0.7782 -1.6233 C 0 0 -3.1089 1.8409 -1.2709 H 0 0 -1.5852 2.7547 -1.3791 H 0 0 -1.6651 1.0826 -1.9843 H 0 0 -1.9279 -0.1775 1.6958 H 0 0 -3.3447 -1.5238 -0.0334 H 0 0 -3.1586 -0.3072 -1.2942 H 0 0 -1.5944 -2.5098 -1.3394 H 0 0 -0.8091 -0.9558 -1.6873 H 0 0 -0.9063 -3.7554 0.4239 H 0 0 0.2849 -3.0807 1.6986 H 0 0 2.3586 -0.4758 1.7975 H 0 0 2.1084 -1.9100 0.7247 H 0 0 1.3373 1.9936 1.4074 H 0 0 0.9757 2.7678 -0.1659 H 0 0 -0.9568 1.9633 2.0737 H 0 0 -1.1508 3.2490 0.8437 H 0 0 4.1214 0.6179 -0.3077 H 0 0 3.0023 1.8717 -0.8942 H 0 0 3.0922 1.5018 0.8446 H 0 0 1.5490 -1.6265 -1.6244 H 0 0 2.0207 -0.1385 -2.4798 H 0 0 3.2599 -1.1395 -1.6857 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 15 1 0 2 3 2 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 4 23 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 2 0 6 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 12 1 0 8 10 1 0 10 11 1 0 10 28 1 0 10 29 1 0 11 12 1 0 11 16 1 0 11 17 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 30 1 0 14 31 1 0 15 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 16 36 1 0 17 37 1 0 17 38 1 0 17 39 1 0 M END > Phyto_00157 > beta-Caryophyllene $$$$ Phyto_00158 SciTegic07211614013D 40 42 0 0 0 0 999 V2000 -1.9214 0.2970 1.4979 C 0 0 -1.7108 1.1737 0.2618 C 0 0 1 0 0 0 -0.6373 2.2418 0.3903 C 0 0 0.6642 1.5880 0.8784 C 0 0 0.9463 0.4214 -0.1636 C 0 0 2 0 0 0 0.3868 0.4704 -1.0977 H 0 0 0.8589 -0.9007 0.6045 C 0 0 2 0 0 0 1.0416 -0.7761 1.6718 H 0 0 2.1223 -1.3233 -0.1610 C 0 0 2.4546 0.1585 -0.2975 C 0 0 3.0207 0.5234 -1.6713 C 0 0 3.2811 0.7298 0.8564 C 0 0 -0.3205 -1.8070 0.3340 C 0 0 -0.7871 -2.5679 1.2929 C 0 0 -0.9601 -1.8429 -1.0173 C 0 0 -2.2111 -0.9658 -1.1111 C 0 0 -1.8915 0.5164 -1.1141 C 0 0 1 0 0 0 -1.2530 0.8602 -1.9280 H 0 0 -2.8424 1.4309 -0.5685 O 0 0 -2.3132 0.9058 2.3127 H 0 0 -2.6310 -0.4967 1.2637 H 0 0 -0.9703 -0.1429 1.7977 H 0 0 -0.4693 2.7089 -0.5802 H 0 0 -0.9578 2.9969 1.1080 H 0 0 1.4805 2.3102 0.8639 H 0 0 0.5321 1.1822 1.8814 H 0 0 2.8412 -1.8690 0.4501 H 0 0 1.9133 -1.8149 -1.1111 H 0 0 2.8572 1.5841 -1.8615 H 0 0 4.0896 0.3110 -1.6919 H 0 0 2.5185 -0.0651 -2.4392 H 0 0 2.9546 0.2807 1.7944 H 0 0 4.3354 0.5059 0.6939 H 0 0 3.1420 1.8099 0.9030 H 0 0 -1.6297 -3.2170 1.1055 H 0 0 -0.3292 -2.5461 2.2708 H 0 0 -1.2351 -2.8720 -1.2480 H 0 0 -0.2361 -1.5015 -1.7572 H 0 0 -2.8579 -1.1841 -0.2613 H 0 0 -2.7451 -1.2121 -2.0288 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 17 1 0 2 19 1 0 2 3 1 0 3 4 1 0 3 23 1 0 3 24 1 0 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 10 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 13 1 0 9 10 1 0 9 27 1 0 9 28 1 0 10 11 1 0 10 12 1 0 11 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 12 34 1 0 13 14 2 0 13 15 1 0 14 35 1 0 14 36 1 0 15 16 1 0 15 37 1 0 15 38 1 0 16 17 1 0 16 39 1 0 16 40 1 0 17 18 1 0 17 19 1 0 M END > Phyto_00158 > (-)-Caryophyllene oxide $$$$ Phyto_00159 SciTegic07211614013D 45 47 0 0 0 0 999 V2000 6.6756 -2.0918 1.0242 C 0 0 6.2633 -1.0826 0.1004 O 0 0 4.9386 -0.7820 0.0658 C 0 0 4.4698 0.1928 -0.8130 C 0 0 3.1224 0.4966 -0.8532 C 0 0 2.2338 -0.1690 -0.0040 C 0 0 2.7110 -1.1458 0.8745 C 0 0 4.0558 -1.4468 0.9054 C 0 0 0.7955 0.1542 -0.0391 C 0 0 0.4163 1.4628 -0.0092 C 0 0 -0.9636 1.7904 -0.0419 C 0 0 -1.3405 2.9513 -0.0171 O 0 0 -1.9231 0.6764 -0.1073 C 0 0 -3.3036 0.9088 -0.1425 C 0 0 -4.1748 -0.1667 -0.2034 C 0 0 -3.6773 -1.4683 -0.2288 C 0 0 -2.3121 -1.7028 -0.1885 C 0 0 -1.4252 -0.6385 -0.1336 C 0 0 -0.0926 -0.8526 -0.0990 O 0 0 -4.5387 -2.5169 -0.2881 O 0 0 -3.9665 -3.8261 -0.3114 C 0 0 -5.5189 0.0482 -0.2381 O 0 0 -6.1984 0.1108 1.0175 C 0 0 -3.7847 2.1789 -0.1176 O 0 0 1.3538 2.4474 0.0520 O 0 0 1.3879 3.2377 1.2420 C 0 0 5.3378 0.8418 -1.6345 O 0 0 6.1689 -3.0280 0.7897 H 0 0 7.7538 -2.2338 0.9499 H 0 0 6.4187 -1.7836 2.0377 H 0 0 2.7573 1.2491 -1.5364 H 0 0 2.0262 -1.6649 1.5287 H 0 0 4.4233 -2.2020 1.5844 H 0 0 -1.9384 -2.7160 -0.2039 H 0 0 -4.7621 -4.5696 -0.3591 H 0 0 -3.3777 -3.9814 0.5927 H 0 0 -3.3231 -3.9258 -1.1856 H 0 0 -7.2607 0.2858 0.8473 H 0 0 -6.0661 -0.8312 1.5496 H 0 0 -5.7868 0.9256 1.6131 H 0 0 -3.9515 2.5189 0.7721 H 0 0 2.2393 3.9172 1.2027 H 0 0 0.4663 3.8143 1.3218 H 0 0 1.4840 2.5846 2.1093 H 0 0 5.4648 0.4116 -2.4912 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 27 1 0 5 6 2 0 5 31 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 32 1 0 8 33 1 0 9 19 1 0 9 10 2 0 10 11 1 0 10 25 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 2 0 15 22 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 34 1 0 18 19 1 0 20 21 1 0 21 35 1 0 21 36 1 0 21 37 1 0 22 23 1 0 23 38 1 0 23 39 1 0 23 40 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 26 44 1 0 27 45 1 0 M END > Phyto_00159 > Casticin $$$$ Phyto_00160 SciTegic07211614013D 47 50 0 0 0 0 999 V2000 2.3110 -1.6634 -1.2532 C 0 0 1.5740 -0.8339 -1.9397 C 0 0 0.9942 0.2571 -1.3897 O 0 0 0.8086 0.2469 0.0274 C 0 0 2 0 0 0 0.4905 1.2349 0.3602 H 0 0 2.1270 -0.1207 0.7042 C 0 0 1 0 0 0 2.0122 -0.1189 1.7881 H 0 0 2.5931 -1.5069 0.2126 C 0 0 2 0 0 0 2.1464 -2.3168 0.7893 H 0 0 4.1283 -1.4495 0.4146 C 0 0 1 0 0 0 4.6273 -2.1475 -0.2576 H 0 0 4.5067 0.0043 0.0642 C 0 0 1 0 0 0 5.1776 0.1625 -0.7802 H 0 0 3.2353 0.8493 0.2596 C 0 0 2 0 0 0 4.3896 0.9944 1.0886 O 0 0 2.8431 1.9843 -0.6885 C 0 0 4.0138 2.7042 -1.0797 O 0 0 4.4644 -1.7394 1.7729 O 0 0 -0.1890 -0.7167 0.3713 O 0 0 -1.4924 -0.4067 -0.1257 C 0 0 1 0 0 0 -1.4449 -0.2622 -1.2051 H 0 0 -2.4482 -1.5591 0.1938 C 0 0 1 0 0 0 -2.4650 -1.7306 1.2701 H 0 0 -3.8554 -1.1937 -0.2884 C 0 0 2 0 0 0 -3.8493 -1.0706 -1.3714 H 0 0 -4.2854 0.1188 0.3741 C 0 0 1 0 0 0 -4.3401 -0.0180 1.4541 H 0 0 -3.2587 1.2064 0.0476 C 0 0 2 0 0 0 -3.2344 1.3721 -1.0295 H 0 0 -1.9669 0.7899 0.4948 O 0 0 -3.6492 2.5056 0.7550 C 0 0 -2.7574 3.5499 0.3596 O 0 0 -5.5673 0.5073 -0.1236 O 0 0 -4.7698 -2.2318 0.0696 O 0 0 -2.0075 -2.7438 -0.4729 O 0 0 2.7416 -2.5095 -1.7681 H 0 0 1.4209 -1.0265 -2.9913 H 0 0 2.3598 1.5685 -1.5726 H 0 0 2.1539 2.6595 -0.1814 H 0 0 3.8400 3.4401 -1.6825 H 0 0 4.1986 -2.6224 2.0640 H 0 0 -4.6691 2.7758 0.4816 H 0 0 -3.5876 2.3644 1.8341 H 0 0 -2.9461 4.4047 0.7705 H 0 0 -6.2678 -0.1368 0.0484 H 0 0 -4.5577 -3.0930 -0.3158 H 0 0 -1.1199 -3.0311 -0.2188 H 0 0 1 8 1 0 1 2 2 0 1 36 1 0 2 3 1 0 2 37 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 19 1 0 6 7 1 0 6 14 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 18 1 0 12 13 1 0 12 15 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 38 1 0 16 39 1 0 17 40 1 0 18 41 1 0 19 20 1 0 20 21 1 0 20 30 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 35 1 0 24 25 1 0 24 26 1 0 24 34 1 0 26 27 1 0 26 28 1 0 26 33 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 31 42 1 0 31 43 1 0 32 44 1 0 33 45 1 0 34 46 1 0 35 47 1 0 M END > Phyto_00160 > Catalpol $$$$ Phyto_00161 SciTegic07211614013D 35 37 0 0 0 0 999 V2000 1.4983 -1.8897 0.2010 C 0 0 0.0816 -1.4396 0.5663 C 0 0 1 0 0 0 0.0638 -1.0787 1.5947 H 0 0 -0.3247 -0.3077 -0.3861 C 0 0 2 0 0 0 -0.2179 -0.6405 -1.4186 H 0 0 0.5326 0.8099 -0.1498 O 0 0 1.8721 0.5854 -0.1102 C 0 0 2.7293 1.6726 -0.2408 C 0 0 4.1018 1.4894 -0.1972 C 0 0 4.6241 0.2169 -0.0226 C 0 0 3.7711 -0.8673 0.1059 C 0 0 2.3938 -0.6847 0.0611 C 0 0 4.2830 -2.1145 0.2769 O 0 0 4.9350 2.5553 -0.3248 O 0 0 -1.7557 0.0861 -0.1252 C 0 0 -2.7712 -0.4588 -0.8887 C 0 0 -4.0875 -0.0977 -0.6501 C 0 0 -4.3838 0.8137 0.3588 C 0 0 -3.3612 1.3561 1.1205 C 0 0 -2.0501 0.9916 0.8772 C 0 0 -5.6741 1.1715 0.5965 O 0 0 -5.0876 -0.6325 -1.4006 O 0 0 -0.8237 -2.5363 0.4250 O 0 0 1.8856 -2.5404 0.9850 H 0 0 1.4738 -2.4341 -0.7430 H 0 0 2.3233 2.6641 -0.3767 H 0 0 5.6936 0.0710 0.0128 H 0 0 4.4444 -2.5901 -0.5494 H 0 0 5.1890 2.7489 -1.2375 H 0 0 -2.5389 -1.1693 -1.6682 H 0 0 -3.5885 2.0634 1.9043 H 0 0 -1.2540 1.4151 1.4715 H 0 0 -6.1252 0.6108 1.2424 H 0 0 -5.4545 -1.4516 -1.0407 H 0 0 -0.6240 -3.2877 0.9999 H 0 0 1 12 1 0 1 2 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 4 1 0 2 23 1 0 4 5 1 0 4 6 1 0 4 15 1 0 6 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 26 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 27 1 0 11 12 2 0 11 13 1 0 13 28 1 0 14 29 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 30 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 31 1 0 20 32 1 0 21 33 1 0 22 34 1 0 23 35 1 0 M END > Phyto_00161 > (+)-Catechin $$$$ Phyto_00162 SciTegic07211614013D 35 37 0 0 0 0 999 V2000 1.5179 1.8963 0.1614 C 0 0 0.1014 1.4656 0.5499 C 0 0 2 0 0 0 0.0928 1.1179 1.5829 H 0 0 -0.3282 0.3259 -0.3828 C 0 0 1 0 0 0 -0.2303 0.6442 -1.4207 H 0 0 0.5207 -0.7971 -0.1420 O 0 0 1.8627 -0.5862 -0.1227 C 0 0 2.7072 -1.6837 -0.2500 C 0 0 4.0819 -1.5141 -0.2256 C 0 0 4.6191 -0.2449 -0.0738 C 0 0 3.7788 0.8495 0.0513 C 0 0 2.3994 0.6805 0.0259 C 0 0 4.3055 2.0935 0.1992 O 0 0 4.9026 -2.5900 -0.3507 O 0 0 -1.7601 -0.0493 -0.0999 C 0 0 -2.7699 0.4144 -0.9223 C 0 0 -4.0870 0.0704 -0.6635 C 0 0 -4.3897 -0.7419 0.4250 C 0 0 -3.3727 -1.2033 1.2453 C 0 0 -2.0603 -0.8610 0.9782 C 0 0 -5.6808 -1.0827 0.6828 O 0 0 -5.0817 0.5261 -1.4712 O 0 0 -0.7944 2.5696 0.4058 O 0 0 1.4870 2.4296 -0.7888 H 0 0 1.9219 2.5522 0.9325 H 0 0 2.2895 -2.6727 -0.3681 H 0 0 5.6904 -0.1098 -0.0528 H 0 0 4.4543 2.3508 1.1193 H 0 0 5.1377 -3.0053 0.4903 H 0 0 -2.5323 1.0451 -1.7662 H 0 0 -3.6050 -1.8342 2.0905 H 0 0 -1.2681 -1.2251 1.6156 H 0 0 -5.9671 -1.8972 0.2473 H 0 0 -5.2827 -0.0579 -2.2153 H 0 0 -0.5799 3.3261 0.9685 H 0 0 1 12 1 0 1 2 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 4 1 0 2 23 1 0 4 5 1 0 4 6 1 0 4 15 1 0 6 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 26 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 27 1 0 11 12 2 0 11 13 1 0 13 28 1 0 14 29 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 30 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 31 1 0 20 32 1 0 21 33 1 0 22 34 1 0 23 35 1 0 M END > Phyto_00162 > (-)-Catechin $$$$ Phyto_00163 SciTegic07211614013D 50 53 0 0 0 0 999 V2000 3.7160 3.6945 -0.4951 O 0 0 4.2080 2.4376 -0.3379 C 0 0 5.5752 2.2396 -0.2375 C 0 0 6.0774 0.9567 -0.0781 C 0 0 7.4182 0.7579 0.0188 O 0 0 5.2104 -0.1216 -0.0182 C 0 0 3.8370 0.0761 -0.1166 C 0 0 3.3367 1.3555 -0.2789 C 0 0 1.8553 1.6111 -0.3954 C 0 0 1.0802 0.3990 0.1270 C 0 0 1 0 0 0 1.1716 0.3441 1.2118 H 0 0 -0.3193 0.5169 -0.2416 O 0 0 -1.1346 1.1287 0.6397 C 0 0 -2.5686 1.2844 0.3325 C 0 0 -3.0821 0.8031 -0.8750 C 0 0 -4.4276 0.9448 -1.1576 C 0 0 -4.9291 0.4717 -2.3299 O 0 0 -5.2689 1.5776 -0.2461 C 0 0 -6.5901 1.7211 -0.5292 O 0 0 -4.7588 2.0632 0.9551 C 0 0 -5.5833 2.6808 1.8431 O 0 0 -3.4154 1.9187 1.2456 C 0 0 -0.6884 1.5520 1.6876 O 0 0 1.6773 -0.8640 -0.5068 C 0 0 2 0 0 0 1.6705 -0.7683 -1.5926 H 0 0 0.8683 -2.0681 -0.0984 C 0 0 1.0653 -2.6423 1.1432 C 0 0 0.3258 -3.7475 1.5225 C 0 0 -0.6153 -4.2812 0.6575 C 0 0 -1.3437 -5.3679 1.0291 O 0 0 -0.8140 -3.7027 -0.5929 C 0 0 -1.7368 -4.2230 -1.4456 O 0 0 -0.0659 -2.5991 -0.9688 C 0 0 3.0208 -1.0077 -0.0442 O 0 0 3.5219 4.1478 0.3368 H 0 0 6.2487 3.0826 -0.2830 H 0 0 7.7562 0.7898 0.9243 H 0 0 5.6023 -1.1203 0.1057 H 0 0 1.5981 1.7831 -1.4406 H 0 0 1.5918 2.4908 0.1917 H 0 0 -2.4291 0.3168 -1.5845 H 0 0 -4.9069 1.1120 -3.0541 H 0 0 -6.8056 2.5399 -0.9963 H 0 0 -5.6548 3.6365 1.7145 H 0 0 -3.0204 2.2952 2.1776 H 0 0 1.7987 -2.2271 1.8186 H 0 0 0.4822 -4.1947 2.4930 H 0 0 -0.9377 -6.2131 0.7928 H 0 0 -2.6206 -3.8427 -1.3486 H 0 0 -0.2147 -2.1513 -1.9402 H 0 0 1 2 1 0 1 35 1 0 2 8 1 0 2 3 2 0 3 4 1 0 3 36 1 0 4 5 1 0 4 6 2 0 5 37 1 0 6 7 1 0 6 38 1 0 7 34 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 39 1 0 9 40 1 0 10 11 1 0 10 12 1 0 10 24 1 0 12 13 1 0 13 14 1 0 13 23 2 0 14 22 1 0 14 15 2 0 15 16 1 0 15 41 1 0 16 17 1 0 16 18 2 0 17 42 1 0 18 19 1 0 18 20 1 0 19 43 1 0 20 21 1 0 20 22 2 0 21 44 1 0 22 45 1 0 24 25 1 0 24 26 1 0 24 34 1 0 26 33 1 0 26 27 2 0 27 28 1 0 27 46 1 0 28 29 2 0 28 47 1 0 29 30 1 0 29 31 1 0 30 48 1 0 31 32 1 0 31 33 2 0 32 49 1 0 33 50 1 0 M END > Phyto_00163 > (-)-Catechin 3-gallate $$$$ Phyto_00164 SciTegic07211614013D 50 53 0 0 0 0 999 V2000 0.2985 -0.1084 -0.4381 C 0 0 1.7245 -0.5694 -0.7498 C 0 0 1 0 0 0 2.0100 -0.2342 -1.7469 H 0 0 2.6677 0.0453 0.2923 C 0 0 2 0 0 0 2.3272 -0.2140 1.2948 H 0 0 2.6530 1.4643 0.1313 O 0 0 1.4456 2.0827 0.0575 C 0 0 1.3923 3.4573 0.2614 C 0 0 0.1822 4.1279 0.1901 C 0 0 -0.9814 3.4267 -0.0871 C 0 0 -0.9305 2.0563 -0.2851 C 0 0 0.2838 1.3830 -0.2168 C 0 0 -2.0717 1.3683 -0.5524 O 0 0 -2.6654 0.7423 0.4830 C 0 0 -2.2361 0.8912 1.6100 O 0 0 -3.8358 -0.1233 0.2481 C 0 0 -4.3341 -0.2909 -1.0469 C 0 0 -5.4283 -1.1067 -1.2647 C 0 0 -6.0408 -1.7529 -0.1940 C 0 0 -5.5497 -1.5835 1.0979 C 0 0 -4.4526 -0.7732 1.3209 C 0 0 -6.1506 -2.2158 2.1414 O 0 0 -7.1199 -2.5498 -0.4103 O 0 0 -5.9108 -1.2740 -2.5252 O 0 0 0.1357 5.4712 0.3910 O 0 0 4.0661 -0.4751 0.0808 C 0 0 4.5212 -1.5503 0.8211 C 0 0 5.8067 -2.0300 0.6279 C 0 0 6.6370 -1.4272 -0.3121 C 0 0 6.1746 -0.3499 -1.0508 C 0 0 4.8891 0.1202 -0.8571 C 0 0 7.8996 -1.8941 -0.5051 O 0 0 6.2561 -3.0873 1.3556 O 0 0 1.7955 -1.9950 -0.6822 O 0 0 -0.3542 -0.3574 -1.2748 H 0 0 -0.0569 -0.6114 0.4613 H 0 0 2.2983 4.0044 0.4761 H 0 0 -1.9261 3.9469 -0.1441 H 0 0 -3.8622 0.2135 -1.8771 H 0 0 -4.0719 -0.6425 2.3231 H 0 0 -6.8596 -1.7049 2.5554 H 0 0 -7.9672 -2.0866 -0.3605 H 0 0 -6.5854 -0.6285 -2.7770 H 0 0 -0.0031 5.7263 1.3133 H 0 0 3.8749 -2.0161 1.5503 H 0 0 6.8170 0.1197 -1.7810 H 0 0 4.5284 0.9571 -1.4366 H 0 0 7.9653 -2.5830 -1.1806 H 0 0 6.0862 -3.9469 0.9466 H 0 0 1.2224 -2.4478 -1.3160 H 0 0 1 12 1 0 1 2 1 0 1 35 1 0 1 36 1 0 2 3 1 0 2 4 1 0 2 34 1 0 4 5 1 0 4 6 1 0 4 26 1 0 6 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 37 1 0 9 10 2 0 9 25 1 0 10 11 1 0 10 38 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 39 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 21 40 1 0 22 41 1 0 23 42 1 0 24 43 1 0 25 44 1 0 26 31 1 0 26 27 2 0 27 28 1 0 27 45 1 0 28 29 2 0 28 33 1 0 29 30 1 0 29 32 1 0 30 31 2 0 30 46 1 0 31 47 1 0 32 48 1 0 33 49 1 0 34 50 1 0 M END > Phyto_00164 > (+)-Catechin 5-gallate $$$$ Phyto_00165 SciTegic07211614013D 14 14 0 0 0 0 999 V2000 1.8990 -0.6908 0.0119 C 0 0 1.8989 0.6911 -0.0130 C 0 0 0.7030 1.3854 -0.0246 C 0 0 -0.4983 0.6959 -0.0112 C 0 0 -0.4982 -0.6959 0.0139 C 0 0 0.7032 -1.3853 0.0254 C 0 0 -1.6750 -1.3773 0.0267 O 0 0 -1.6752 1.3770 -0.0282 O 0 0 2.8350 -1.2295 0.0205 H 0 0 2.8349 1.2298 -0.0235 H 0 0 0.7057 2.4652 -0.0440 H 0 0 0.7061 -2.4651 0.0445 H 0 0 -2.0158 -1.5903 -0.8529 H 0 0 -2.0192 1.5900 0.8502 H 0 0 1 6 1 0 1 2 2 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 6 12 1 0 7 13 1 0 8 14 1 0 M END > Phyto_00165 > Catechol $$$$ Phyto_00166 SciTegic07211614013D 49 53 0 0 0 0 999 V2000 4.7712 -0.6116 -1.7552 C 0 0 4.1180 0.4359 -0.8513 C 0 0 3.0497 -0.2190 -0.0142 C 0 0 3.2525 -0.6685 1.2251 C 0 0 1.9967 -1.2525 1.8642 C 0 0 1 0 0 0 2.2011 -1.6163 2.8712 H 0 0 0.9622 -0.1150 1.8853 C 0 0 0.6707 0.3047 0.4298 C 0 0 1 0 0 0 0.9277 1.7834 0.2936 C 0 0 0.8884 2.3627 -0.9166 O 0 0 1.1458 3.7907 -0.9724 C 0 0 1.1691 2.4474 1.2738 O 0 0 1.6151 -0.4409 -0.4921 C 0 0 2 0 0 0 1.5010 -0.0818 -1.5149 H 0 0 1.3759 -1.8677 -0.4200 N 0 0 0.2997 -2.3728 -1.2197 C 0 0 -1.0248 -2.4213 -0.4946 C 0 0 -1.4753 -1.0130 -0.1546 C 0 0 -0.7941 0.0462 0.2045 C 0 0 -1.6783 1.1349 0.3431 N 0 0 -2.9550 0.7292 0.1303 C 0 0 -4.1818 1.3905 0.1737 C 0 0 -5.3079 0.6335 -0.1023 C 0 0 -5.2394 -0.7154 -0.4081 C 0 0 -4.0434 -1.3908 -0.4596 C 0 0 -2.8946 -0.6462 -0.1856 C 0 0 1.4706 -2.3703 0.9492 C 0 0 5.2189 -1.3930 -1.1412 H 0 0 4.0162 -1.0500 -2.4077 H 0 0 5.5439 -0.1379 -2.3607 H 0 0 3.6703 1.2173 -1.4653 H 0 0 4.8731 0.8743 -0.1988 H 0 0 4.2087 -0.6236 1.7252 H 0 0 1.3476 0.7384 2.4433 H 0 0 0.0469 -0.4772 2.3533 H 0 0 0.4045 4.3173 -0.3714 H 0 0 2.1425 3.9958 -0.5817 H 0 0 1.0837 4.1309 -2.0061 H 0 0 0.1922 -1.7386 -2.0996 H 0 0 0.5536 -3.3804 -1.5490 H 0 0 -1.7701 -2.8961 -1.1326 H 0 0 -0.9142 -2.9973 0.4242 H 0 0 -1.4158 2.0408 0.5696 H 0 0 -4.2503 2.4420 0.4107 H 0 0 -6.2754 1.1129 -0.0785 H 0 0 -6.1535 -1.2529 -0.6126 H 0 0 -3.9949 -2.4428 -0.6991 H 0 0 2.1553 -3.2178 0.9793 H 0 0 0.4848 -2.6864 1.2906 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 31 1 0 2 32 1 0 3 13 1 0 3 4 2 0 4 5 1 0 4 33 1 0 5 27 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 34 1 0 7 35 1 0 8 19 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 12 2 0 10 11 1 0 11 36 1 0 11 37 1 0 11 38 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 27 1 0 16 17 1 0 16 39 1 0 16 40 1 0 17 18 1 0 17 41 1 0 17 42 1 0 18 26 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 43 1 0 21 26 1 0 21 22 2 0 22 23 1 0 22 44 1 0 23 24 2 0 23 45 1 0 24 25 1 0 24 46 1 0 25 26 2 0 25 47 1 0 27 48 1 0 27 49 1 0 M END > Phyto_00166 > Catharanthine $$$$ Phyto_00167 SciTegic07211614013D 77 80 0 0 0 0 999 V2000 -7.0473 -2.2104 -0.4407 C 0 0 -5.9640 -2.4788 0.6060 C 0 0 -4.6184 -2.0962 0.0457 C 0 0 -4.0996 -2.7728 -1.1969 C 0 0 -3.8882 -1.1609 0.6483 C 0 0 -2.5950 -0.7579 0.0785 C 0 0 -1.8689 0.2099 0.6728 O 0 0 -0.6015 0.5566 0.0549 C 0 0 2 0 0 0 -0.7048 0.5106 -1.0292 H 0 0 0.4641 -0.4375 0.5069 C 0 0 1.7800 -0.1143 -0.2112 C 0 0 2 0 0 0 1.6178 -0.1292 -1.2889 H 0 0 2.8190 -1.1606 0.1578 C 0 0 1 0 0 0 2.5985 -1.5565 1.6191 C 0 0 2.6251 -2.4181 -0.6940 C 0 0 3.6845 -3.4551 -0.3152 C 0 0 5.0782 -2.9084 -0.6288 C 0 0 1 0 0 0 5.1309 -2.6301 -1.6813 H 0 0 5.3508 -1.6762 0.2395 C 0 0 4.2305 -0.6749 0.0136 C 0 0 4.5484 0.5492 -0.2888 C 0 0 3.5272 1.6215 -0.5360 C 0 0 2.2343 1.2791 0.2143 C 0 0 2 0 0 0 2.4988 1.2741 1.6186 O 0 0 1.1869 2.3280 -0.0743 C 0 0 2 0 0 0 1.6058 3.5747 0.4847 O 0 0 -0.2100 1.9788 0.4663 C 0 0 2 0 0 0 -0.3048 2.1808 1.9799 C 0 0 -1.1397 2.9398 -0.3221 C 0 0 1 0 0 0 -2.4553 2.2647 -0.6128 C 0 0 -3.5835 2.3527 0.3825 C 0 0 -2.6055 1.6533 -1.6433 O 0 0 -1.3577 4.1367 0.4275 O 0 0 -0.4093 3.2642 -1.6385 C 0 0 0.9492 2.5278 -1.5827 C 0 0 6.0569 -3.9121 -0.3519 O 0 0 -2.1802 -1.2971 -0.9286 O 0 0 -5.9618 -3.9653 0.9680 C 0 0 -8.0206 -2.4871 -0.0354 H 0 0 -7.0488 -1.1514 -0.6986 H 0 0 -6.8441 -2.8015 -1.3336 H 0 0 -6.1672 -1.8877 1.4990 H 0 0 -3.1506 -3.2612 -0.9754 H 0 0 -4.8213 -3.5169 -1.5337 H 0 0 -3.9515 -2.0296 -1.9804 H 0 0 -4.2461 -0.6981 1.5561 H 0 0 0.1475 -1.4488 0.2514 H 0 0 0.6074 -0.3593 1.5846 H 0 0 2.6435 -0.6668 2.2473 H 0 0 1.6208 -2.0267 1.7246 H 0 0 3.3741 -2.2579 1.9265 H 0 0 1.6322 -2.8300 -0.5138 H 0 0 2.7268 -2.1623 -1.7487 H 0 0 3.5170 -4.3691 -0.8849 H 0 0 3.6123 -3.6745 0.7500 H 0 0 5.3782 -1.9659 1.2899 H 0 0 6.3043 -1.2308 -0.0442 H 0 0 5.5946 0.8076 -0.3588 H 0 0 3.3226 1.6807 -1.6050 H 0 0 3.9088 2.5801 -0.1846 H 0 0 2.7379 2.1398 1.9769 H 0 0 2.4505 3.8959 0.1408 H 0 0 -0.0971 3.2233 2.2210 H 0 0 -1.3081 1.9225 2.3188 H 0 0 0.4231 1.5406 2.4782 H 0 0 -4.1932 3.2295 0.1640 H 0 0 -4.1991 1.4559 0.3141 H 0 0 -3.1742 2.4365 1.3892 H 0 0 -1.9318 4.7779 -0.0134 H 0 0 -0.9929 2.9073 -2.4871 H 0 0 -0.2490 4.3391 -1.7216 H 0 0 1.7373 3.1425 -2.0175 H 0 0 0.8858 1.5662 -2.0920 H 0 0 6.9661 -3.6342 -0.5284 H 0 0 -5.1901 -4.1566 1.7137 H 0 0 -6.9351 -4.2421 1.3732 H 0 0 -5.7587 -4.5565 0.0750 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 3 1 0 2 38 1 0 2 42 1 0 3 4 1 0 3 5 2 0 4 43 1 0 4 44 1 0 4 45 1 0 5 6 1 0 5 46 1 0 6 7 1 0 6 37 2 0 7 8 1 0 8 9 1 0 8 27 1 0 8 10 1 0 10 11 1 0 10 47 1 0 10 48 1 0 11 12 1 0 11 23 1 0 11 13 1 0 13 20 1 0 13 14 1 0 13 15 1 0 14 49 1 0 14 50 1 0 14 51 1 0 15 16 1 0 15 52 1 0 15 53 1 0 16 17 1 0 16 54 1 0 16 55 1 0 17 18 1 0 17 19 1 0 17 36 1 0 19 20 1 0 19 56 1 0 19 57 1 0 20 21 2 0 21 22 1 0 21 58 1 0 22 23 1 0 22 59 1 0 22 60 1 0 23 24 1 0 23 25 1 0 24 61 1 0 25 35 1 0 25 26 1 0 25 27 1 0 26 62 1 0 27 28 1 0 27 29 1 0 28 63 1 0 28 64 1 0 28 65 1 0 29 30 1 0 29 33 1 0 29 34 1 0 30 31 1 0 30 32 2 0 31 66 1 0 31 67 1 0 31 68 1 0 33 69 1 0 34 35 1 0 34 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 36 74 1 0 38 75 1 0 38 76 1 0 38 77 1 0 M END > Phyto_00167 > Caudatin $$$$ Phyto_00168 SciTegic07211614013D 71 75 0 0 0 0 999 V2000 5.4905 -0.8097 2.2483 C 0 0 4.7902 -0.1429 1.0951 C 0 0 5.4018 0.8929 0.4632 C 0 0 4.7694 1.5184 -0.6358 C 0 0 5.2867 2.4888 -1.1670 O 0 0 3.5398 1.0258 -1.1141 C 0 0 2.9334 -0.0218 -0.4988 C 0 0 3.5173 -0.5847 0.6601 C 0 0 2.8103 -1.5439 1.3869 C 0 0 1.4981 -1.8824 1.0213 C 0 0 0.9131 -1.4206 -0.0933 C 0 0 1.6535 -0.5711 -1.0804 C 0 0 1 0 0 0 0.8075 0.5605 -1.6409 C 0 0 -0.6535 0.1960 -1.8507 C 0 0 -1.2635 -0.4229 -0.5888 C 0 0 2 0 0 0 -0.5502 -1.7492 -0.3166 C 0 0 2 0 0 0 -1.1517 -2.3843 0.9383 C 0 0 -2.6255 -2.7004 0.7066 C 0 0 -3.4274 -1.4681 0.2930 C 0 0 2 0 0 0 -2.7583 -0.6252 -0.7704 C 0 0 1 0 0 0 -2.8603 -1.2155 -1.7275 H 0 0 -3.4727 0.6791 -1.0553 C 0 0 -4.2843 1.3369 0.0303 C 0 0 2 0 0 0 -4.7297 0.4667 1.1859 C 0 0 -3.7648 -0.6501 1.5369 C 0 0 -5.5683 1.9072 -0.6318 C 0 0 -3.5315 2.5378 0.5778 C 0 0 -2.5647 2.9636 -0.0086 O 0 0 -3.9405 3.1257 1.7131 O 0 0 -4.7589 -1.9999 -0.2962 C 0 0 -0.7096 -2.7235 -1.4791 C 0 0 -0.9680 0.5391 0.5695 C 0 0 2.0928 -1.4558 -2.2572 C 0 0 6.6172 1.3283 0.8935 O 0 0 6.4534 -0.3274 2.4166 H 0 0 4.8780 -0.7212 3.1456 H 0 0 5.6473 -1.8635 2.0179 H 0 0 3.0997 1.4743 -1.9916 H 0 0 3.2551 -2.0477 2.2322 H 0 0 0.9506 -2.5490 1.6715 H 0 0 0.9015 1.4520 -1.0189 H 0 0 1.2310 0.8374 -2.6264 H 0 0 -0.7655 -0.4674 -2.7015 H 0 0 -1.2056 1.1208 -2.0824 H 0 0 -0.6222 -3.3249 1.1414 H 0 0 -1.0353 -1.7415 1.8064 H 0 0 -3.0490 -3.0780 1.6516 H 0 0 -2.7460 -3.4920 -0.0324 H 0 0 -2.7316 1.4179 -1.4150 H 0 0 -4.1348 0.5197 -1.9301 H 0 0 -5.7274 0.0663 0.9917 H 0 0 -4.8365 1.1088 2.0800 H 0 0 -4.2439 -1.3185 2.2688 H 0 0 -2.8694 -0.2657 2.0057 H 0 0 -6.1243 2.4938 0.0995 H 0 0 -5.2918 2.5428 -1.4730 H 0 0 -6.1900 1.0851 -0.9866 H 0 0 -3.4298 3.8864 2.0222 H 0 0 -4.5502 -2.6013 -1.1809 H 0 0 -5.2665 -2.6131 0.4485 H 0 0 -5.3963 -1.1593 -0.5703 H 0 0 -0.0911 -3.6036 -1.3031 H 0 0 -1.7542 -3.0240 -1.5607 H 0 0 -0.3976 -2.2393 -2.4044 H 0 0 0.0685 0.4202 0.8851 H 0 0 -1.1322 1.5652 0.2405 H 0 0 -1.6304 0.3152 1.4057 H 0 0 2.7059 -2.2768 -1.8855 H 0 0 1.2122 -1.8578 -2.7581 H 0 0 2.6721 -0.8604 -2.9629 H 0 0 6.9711 2.0714 0.3859 H 0 0 1 2 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 8 1 0 2 3 2 0 3 4 1 0 3 34 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 38 1 0 7 12 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 39 1 0 10 11 2 0 10 40 1 0 11 16 1 0 11 12 1 0 12 13 1 0 12 33 1 0 13 14 1 0 13 41 1 0 13 42 1 0 14 15 1 0 14 43 1 0 14 44 1 0 15 20 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 31 1 0 17 18 1 0 17 45 1 0 17 46 1 0 18 19 1 0 18 47 1 0 18 48 1 0 19 25 1 0 19 20 1 0 19 30 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 49 1 0 22 50 1 0 23 24 1 0 23 26 1 0 23 27 1 0 24 25 1 0 24 51 1 0 24 52 1 0 25 53 1 0 25 54 1 0 26 55 1 0 26 56 1 0 26 57 1 0 27 28 2 0 27 29 1 0 29 58 1 0 30 59 1 0 30 60 1 0 30 61 1 0 31 62 1 0 31 63 1 0 31 64 1 0 32 65 1 0 32 66 1 0 32 67 1 0 33 68 1 0 33 69 1 0 33 70 1 0 34 71 1 0 M END > Phyto_00168 > Celastrol $$$$ Phyto_00169 SciTegic07211614013D 72 76 0 0 0 0 999 V2000 -1.1619 5.2236 -0.4052 C 0 0 -1.3208 3.8747 0.2991 C 0 0 -0.1872 2.9399 -0.1276 C 0 0 1 0 0 0 -0.1695 2.8625 -1.2147 H 0 0 1.1495 3.4995 0.3664 C 0 0 2.2319 2.5873 -0.0226 N 0 0 3.5496 3.1461 0.3098 C 0 0 4.6188 2.3519 -0.4413 C 0 0 4.4144 0.8745 -0.2233 C 0 0 5.4620 0.0139 -0.5152 C 0 0 5.3184 -1.3505 -0.3347 C 0 0 6.3489 -2.1900 -0.6225 O 0 0 7.5539 -1.5952 -1.1085 C 0 0 4.1143 -1.8593 0.1424 C 0 0 3.9623 -3.1988 0.3222 O 0 0 2.6983 -3.6478 0.8150 C 0 0 3.0727 -0.9966 0.4335 C 0 0 3.2216 0.3708 0.2526 C 0 0 2.0626 1.2687 0.5927 C 0 0 2 0 0 0 2.0033 1.3832 1.6751 H 0 0 0.7568 0.6390 0.1025 C 0 0 -0.4130 1.5529 0.4799 C 0 0 2 0 0 0 -0.4743 1.6364 1.5649 H 0 0 -1.7169 0.9639 -0.0624 C 0 0 -2.0293 -0.3430 0.6694 C 0 0 1 0 0 0 -2.0223 -0.1637 1.7445 H 0 0 -3.3932 -0.8307 0.2556 C 0 0 -4.4184 0.0975 0.1437 C 0 0 -5.6887 -0.3036 -0.2298 C 0 0 -6.6894 0.6109 -0.3379 O 0 0 -6.3590 1.9711 -0.0506 C 0 0 -5.9380 -1.6469 -0.4941 C 0 0 -7.1838 -2.0516 -0.8599 O 0 0 -4.9123 -2.5689 -0.3823 C 0 0 -3.6401 -2.1612 -0.0099 C 0 0 -2.5540 -3.2019 0.0883 C 0 0 -1.3752 -2.6521 0.8918 C 0 0 -1.0059 -1.3395 0.3384 N 0 0 -0.2039 5.6657 -0.1315 H 0 0 -1.1990 5.0766 -1.4845 H 0 0 -1.9694 5.8896 -0.1012 H 0 0 -2.2788 3.4326 0.0254 H 0 0 -1.2836 4.0217 1.3785 H 0 0 1.3211 4.4789 -0.0802 H 0 0 1.1255 3.5935 1.4521 H 0 0 3.5905 4.1923 0.0069 H 0 0 3.7209 3.0661 1.3833 H 0 0 4.5516 2.5729 -1.5065 H 0 0 5.6050 2.6367 -0.0745 H 0 0 6.3956 0.4110 -0.8853 H 0 0 7.3463 -1.0582 -2.0341 H 0 0 7.9418 -0.8998 -0.3642 H 0 0 8.2926 -2.3739 -1.2981 H 0 0 2.7112 -4.7334 0.9123 H 0 0 2.5077 -3.1980 1.7894 H 0 0 1.9121 -3.3546 0.1194 H 0 0 2.1376 -1.3901 0.8037 H 0 0 0.7929 0.5217 -0.9806 H 0 0 0.6237 -0.3359 0.5716 H 0 0 -2.5296 1.6726 0.0967 H 0 0 -1.6105 0.7665 -1.1291 H 0 0 -4.2236 1.1396 0.3498 H 0 0 -7.2448 2.5941 -0.1745 H 0 0 -6.0007 2.0490 0.9758 H 0 0 -5.5796 2.3078 -0.7341 H 0 0 -7.3365 -2.0402 -1.8147 H 0 0 -5.1034 -3.6121 -0.5866 H 0 0 -2.9471 -4.0895 0.5840 H 0 0 -2.2164 -3.4683 -0.9132 H 0 0 -1.6642 -2.5415 1.9370 H 0 0 -0.5297 -3.3358 0.8161 H 0 0 -0.8638 -1.3942 -0.6591 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 3 1 0 2 42 1 0 2 43 1 0 3 4 1 0 3 22 1 0 3 5 1 0 5 6 1 0 5 44 1 0 5 45 1 0 6 19 1 0 6 7 1 0 7 8 1 0 7 46 1 0 7 47 1 0 8 9 1 0 8 48 1 0 8 49 1 0 9 18 1 0 9 10 2 0 10 11 1 0 10 50 1 0 11 12 1 0 11 14 2 0 12 13 1 0 13 51 1 0 13 52 1 0 13 53 1 0 14 15 1 0 14 17 1 0 15 16 1 0 16 54 1 0 16 55 1 0 16 56 1 0 17 18 2 0 17 57 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 58 1 0 21 59 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 60 1 0 24 61 1 0 25 38 1 0 25 26 1 0 25 27 1 0 27 35 1 0 27 28 2 0 28 29 1 0 28 62 1 0 29 30 1 0 29 32 2 0 30 31 1 0 31 63 1 0 31 64 1 0 31 65 1 0 32 33 1 0 32 34 1 0 33 66 1 0 34 35 2 0 34 67 1 0 35 36 1 0 36 37 1 0 36 68 1 0 36 69 1 0 37 38 1 0 37 70 1 0 37 71 1 0 38 72 1 0 M END > Phyto_00169 > Cephaeline $$$$ Phyto_00170 SciTegic07211614013D 83 90 0 0 0 0 999 V2000 3.7962 -2.8887 -2.5671 C 0 0 3.3293 -3.4354 -1.2860 N 0 0 4.4610 -3.8892 -0.4626 C 0 0 5.4755 -2.7530 -0.3483 C 0 0 4.7869 -1.4665 0.0249 C 0 0 5.5621 -0.4119 0.4801 C 0 0 4.9710 0.7839 0.8603 C 0 0 3.5933 0.9329 0.7756 C 0 0 2.8185 -0.1115 0.2812 C 0 0 3.4207 -1.3204 -0.0716 C 0 0 2.5360 -2.4425 -0.5474 C 0 0 2 0 0 0 1.7686 -2.0398 -1.2040 H 0 0 1.8954 -3.1372 0.6607 C 0 0 0.3964 -3.1435 0.5213 C 0 0 -0.3939 -3.3740 1.6350 C 0 0 -1.7702 -3.3550 1.5222 C 0 0 -2.3602 -3.1043 0.2923 C 0 0 -1.5679 -2.8921 -0.8261 C 0 0 -0.1918 -2.9144 -0.7081 C 0 0 -3.7163 -3.0236 0.1881 O 0 0 -4.2480 -1.7710 0.2631 C 0 0 -5.5858 -1.5490 -0.0416 C 0 0 -6.1057 -0.2652 0.0397 C 0 0 -5.2940 0.7876 0.4207 C 0 0 -3.9635 0.5644 0.7240 C 0 0 -3.4396 -0.7121 0.6466 C 0 0 -3.0784 1.7100 1.1415 C 0 0 -2.6594 2.5125 -0.0912 C 0 0 2 0 0 0 -3.1210 2.0736 -0.9778 H 0 0 -1.1626 2.4705 -0.2394 C 0 0 -0.5112 1.2759 0.0221 C 0 0 0.8668 1.1811 -0.1177 C 0 0 1.5875 2.2935 -0.5418 C 0 0 0.9347 3.4892 -0.7817 C 0 0 -0.4397 3.5830 -0.6163 C 0 0 -1.1034 4.9103 -0.8716 C 0 0 -2.6095 4.7281 -1.0449 C 0 0 -3.1212 3.8974 0.0547 N 0 0 -4.5873 3.9590 0.1228 C 0 0 2.9327 2.2050 -0.7206 O 0 0 3.5880 3.3415 -1.2870 C 0 0 1.4766 0.0060 0.1600 O 0 0 -6.3818 -2.5856 -0.4172 O 0 0 -7.7459 -2.2813 -0.7148 C 0 0 3.2513 2.1623 1.2539 O 0 0 4.4646 2.8908 1.4672 C 0 0 5.5232 1.9355 1.3333 O 0 0 4.4171 -2.0119 -2.3832 H 0 0 4.3804 -3.6438 -3.0930 H 0 0 2.9376 -2.6047 -3.1755 H 0 0 4.1041 -4.1617 0.5307 H 0 0 4.9313 -4.7532 -0.9321 H 0 0 6.2107 -3.0026 0.4168 H 0 0 5.9816 -2.6250 -1.3052 H 0 0 6.6348 -0.5221 0.5398 H 0 0 2.1710 -2.5998 1.5680 H 0 0 2.2556 -4.1637 0.7291 H 0 0 0.0665 -3.5690 2.5923 H 0 0 -2.3864 -3.5397 2.3898 H 0 0 -2.0258 -2.7151 -1.7880 H 0 0 0.4260 -2.7520 -1.5788 H 0 0 -7.1447 -0.0878 -0.1957 H 0 0 -5.7003 1.7864 0.4820 H 0 0 -2.4005 -0.8847 0.8853 H 0 0 -3.6232 2.3578 1.8281 H 0 0 -2.1903 1.3197 1.6386 H 0 0 -1.0792 0.4127 0.3360 H 0 0 1.4977 4.3543 -1.0997 H 0 0 -0.6878 5.3524 -1.7771 H 0 0 -0.9158 5.5747 -0.0282 H 0 0 -2.8106 4.2373 -1.9971 H 0 0 -3.0996 5.7015 -1.0254 H 0 0 -4.9358 3.3823 0.9796 H 0 0 -4.9027 4.9968 0.2308 H 0 0 -5.0113 3.5437 -0.7914 H 0 0 3.2054 3.5179 -2.2923 H 0 0 3.3975 4.2173 -0.6668 H 0 0 4.6611 3.1561 -1.3341 H 0 0 -8.2225 -1.8502 0.1656 H 0 0 -7.7878 -1.5670 -1.5371 H 0 0 -8.2680 -3.1946 -1.0000 H 0 0 4.4725 3.3228 2.4680 H 0 0 4.5699 3.6759 0.7185 H 0 0 1 2 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 51 1 0 3 52 1 0 4 5 1 0 4 53 1 0 4 54 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 55 1 0 7 47 1 0 7 8 2 0 8 9 1 0 8 45 1 0 9 42 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 56 1 0 13 57 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 58 1 0 16 17 2 0 16 59 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 60 1 0 19 61 1 0 20 21 1 0 21 26 1 0 21 22 2 0 22 23 1 0 22 43 1 0 23 24 2 0 23 62 1 0 24 25 1 0 24 63 1 0 25 26 2 0 25 27 1 0 26 64 1 0 27 28 1 0 27 65 1 0 27 66 1 0 28 29 1 0 28 38 1 0 28 30 1 0 30 35 1 0 30 31 2 0 31 32 1 0 31 67 1 0 32 33 2 0 32 42 1 0 33 34 1 0 33 40 1 0 34 35 2 0 34 68 1 0 35 36 1 0 36 37 1 0 36 69 1 0 36 70 1 0 37 38 1 0 37 71 1 0 37 72 1 0 38 39 1 0 39 73 1 0 39 74 1 0 39 75 1 0 40 41 1 0 41 76 1 0 41 77 1 0 41 78 1 0 43 44 1 0 44 79 1 0 44 80 1 0 44 81 1 0 45 46 1 0 46 47 1 0 46 82 1 0 46 83 1 0 M END > Phyto_00170 > Cepharanthine $$$$ Phyto_00171 SciTegic07211614013D 91 97 0 0 0 0 999 V2000 8.5719 2.3043 1.1568 C 0 0 8.4833 1.8382 -0.2736 C 0 0 7.3793 1.2368 -0.7103 C 0 0 6.2467 1.0273 0.2023 C 0 0 5.1285 0.4182 -0.2401 O 0 0 4.0499 0.2449 0.7164 C 0 0 1 0 0 0 4.4539 0.1667 1.7258 H 0 0 3.0763 1.4285 0.6305 C 0 0 2.4470 1.4917 -0.7593 C 0 0 1.8092 0.1534 -1.1355 C 0 0 1 0 0 0 1.0080 0.2067 -2.4379 C 0 0 2.9458 -0.9199 -1.1539 C 0 0 1 0 0 0 3.8157 -0.6100 -1.7330 H 0 0 3.2347 -1.0264 0.3716 C 0 0 1 0 0 0 3.8786 -2.2478 0.7401 O 0 0 1.9546 -0.8371 1.0195 O 0 0 1.0059 -0.4022 0.0401 C 0 0 1 0 0 0 -0.0691 0.4866 0.6330 C 0 0 -1.2288 -0.4844 1.0535 C 0 0 1 0 0 0 -1.4309 -0.4127 2.4663 O 0 0 -2.4808 -0.0205 0.3358 C 0 0 2 0 0 0 -2.2099 0.2640 -0.6809 H 0 0 -3.0730 1.2017 1.0370 C 0 0 -4.2503 1.6874 0.2993 N 0 0 -4.7456 2.9185 0.9353 C 0 0 -5.9044 3.4998 0.1262 C 0 0 1 0 0 0 -6.2665 4.4082 0.6075 H 0 0 -5.4279 3.8254 -1.2908 C 0 0 -7.0321 2.4643 0.0634 C 0 0 -6.4899 1.1892 -0.5841 C 0 0 -5.2976 0.6629 0.2213 C 0 0 1 0 0 0 -5.6253 0.4002 1.2271 H 0 0 -4.7588 -0.5851 -0.4869 C 0 0 1 0 0 0 -5.8455 -1.6616 -0.5183 C 0 0 -4.3843 -0.2484 -1.8242 O 0 0 -3.5373 -1.1171 0.2638 C 0 0 2 0 0 0 -3.9167 -1.5076 1.5850 O 0 0 -2.9474 -2.3095 -0.4953 C 0 0 1 0 0 0 -3.7166 -3.0672 -0.6448 H 0 0 -2.4462 -1.8751 -1.7610 O 0 0 -1.8092 -2.8883 0.3374 C 0 0 -0.7507 -1.8779 0.6667 C 0 0 2 0 0 0 -0.0049 -2.3805 1.7772 O 0 0 0.2396 -1.6541 -0.4810 C 0 0 2 0 0 0 -0.2761 -1.4496 -1.4193 H 0 0 1.2703 -2.7657 -0.6437 C 0 0 2.3759 -2.2642 -1.6149 C 0 0 6.3182 1.4032 1.3558 O 0 0 7.2907 0.7707 -2.1406 C 0 0 7.7821 3.0296 1.3521 H 0 0 8.4550 1.4510 1.8249 H 0 0 9.5428 2.7694 1.3279 H 0 0 9.3157 1.9921 -0.9442 H 0 0 3.6161 2.3553 0.8252 H 0 0 2.2918 1.3060 1.3772 H 0 0 3.2172 1.7388 -1.4899 H 0 0 1.6819 2.2681 -0.7698 H 0 0 0.1360 0.8465 -2.3021 H 0 0 1.6343 0.6103 -3.2335 H 0 0 0.6829 -0.7985 -2.7059 H 0 0 4.0828 -2.3159 1.6829 H 0 0 0.3153 1.0118 1.5074 H 0 0 -0.4220 1.2001 -0.1117 H 0 0 -1.6417 0.4741 2.7890 H 0 0 -3.3684 0.9292 2.0502 H 0 0 -2.3239 1.9923 1.0792 H 0 0 -5.0881 2.6911 1.9448 H 0 0 -3.9381 3.6490 0.9860 H 0 0 -5.0706 2.9150 -1.7721 H 0 0 -6.2557 4.2397 -1.8663 H 0 0 -4.6180 4.5533 -1.2434 H 0 0 -7.3814 2.2423 1.0718 H 0 0 -7.8556 2.8560 -0.5336 H 0 0 -7.2742 0.4325 -0.6064 H 0 0 -6.1704 1.4080 -1.6030 H 0 0 -6.7149 -1.2846 -1.0570 H 0 0 -5.4630 -2.5494 -1.0218 H 0 0 -6.1329 -1.9177 0.5014 H 0 0 -5.1115 0.0937 -2.3620 H 0 0 -4.5875 -2.2036 1.6121 H 0 0 -2.0579 -2.5824 -2.2940 H 0 0 -2.2198 -3.2819 1.2672 H 0 0 -1.3502 -3.7069 -0.2169 H 0 0 0.4197 -3.2335 1.6121 H 0 0 1.7252 -2.9910 0.3209 H 0 0 0.7897 -3.6588 -1.0432 H 0 0 1.9267 -2.1430 -2.6006 H 0 0 3.1843 -2.9926 -1.6784 H 0 0 6.8809 1.5697 -2.7584 H 0 0 8.2859 0.5080 -2.4995 H 0 0 6.6413 -0.1028 -2.1985 H 0 0 1 2 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 3 2 0 2 53 1 0 3 4 1 0 3 49 1 0 4 5 1 0 4 48 2 0 5 6 1 0 6 7 1 0 6 14 1 0 6 8 1 0 8 9 1 0 8 54 1 0 8 55 1 0 9 10 1 0 9 56 1 0 9 57 1 0 10 17 1 0 10 11 1 0 10 12 1 0 11 58 1 0 11 59 1 0 11 60 1 0 12 13 1 0 12 47 1 0 12 14 1 0 14 15 1 0 14 16 1 0 15 61 1 0 16 17 1 0 17 44 1 0 17 18 1 0 18 19 1 0 18 62 1 0 18 63 1 0 19 42 1 0 19 20 1 0 19 21 1 0 20 64 1 0 21 22 1 0 21 36 1 0 21 23 1 0 23 24 1 0 23 65 1 0 23 66 1 0 24 31 1 0 24 25 1 0 25 26 1 0 25 67 1 0 25 68 1 0 26 27 1 0 26 28 1 0 26 29 1 0 28 69 1 0 28 70 1 0 28 71 1 0 29 30 1 0 29 72 1 0 29 73 1 0 30 31 1 0 30 74 1 0 30 75 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 34 76 1 0 34 77 1 0 34 78 1 0 35 79 1 0 36 37 1 0 36 38 1 0 37 80 1 0 38 39 1 0 38 40 1 0 38 41 1 0 40 81 1 0 41 42 1 0 41 82 1 0 41 83 1 0 42 43 1 0 42 44 1 0 43 84 1 0 44 45 1 0 44 46 1 0 46 47 1 0 46 85 1 0 46 86 1 0 47 87 1 0 47 88 1 0 49 89 1 0 49 90 1 0 49 91 1 0 M END > Phyto_00171 > Cevadine $$$$ Phyto_00172 SciTegic07211614013D 30 31 0 0 0 0 999 V2000 3.8581 0.7233 0.9015 C 0 0 3.1922 0.6039 -0.4709 C 0 0 1.8048 0.0384 -0.3086 C 0 0 0.7862 0.9744 -0.2379 C 0 0 -0.5822 0.7334 -0.0839 C 0 0 -1.5731 1.7111 -0.0030 C 0 0 -2.7968 1.0825 0.1457 C 0 0 -2.6319 -0.2908 0.1644 C 0 0 -1.2724 -0.5734 0.0314 C 0 0 -0.7067 -1.8510 0.0122 C 0 0 0.6334 -2.1788 -0.1173 C 0 0 1.7288 -1.3437 -0.2576 C 0 0 -1.6649 -3.0060 0.1487 C 0 0 -1.3494 3.2001 -0.0674 C 0 0 3.9192 -0.2624 1.3627 H 0 0 4.8616 1.1324 0.7841 H 0 0 3.2678 1.3851 1.5353 H 0 0 3.7825 -0.0579 -1.1047 H 0 0 3.1311 1.5896 -0.9321 H 0 0 1.0848 2.0105 -0.2976 H 0 0 -3.7453 1.5914 0.2341 H 0 0 -3.4214 -1.0203 0.2689 H 0 0 0.8549 -3.2357 -0.1071 H 0 0 2.6779 -1.8524 -0.3403 H 0 0 -2.0029 -3.3165 -0.8400 H 0 0 -1.1619 -3.8395 0.6390 H 0 0 -2.5231 -2.6976 0.7457 H 0 0 -2.3057 3.7154 0.0219 H 0 0 -0.6948 3.5048 0.7491 H 0 0 -0.8858 3.4569 -1.0199 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 18 1 0 2 19 1 0 3 12 1 0 3 4 2 0 4 5 1 0 4 20 1 0 5 9 1 0 5 6 2 0 6 7 1 0 6 14 1 0 7 8 2 0 7 21 1 0 8 9 1 0 8 22 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 11 23 1 0 12 24 1 0 13 25 1 0 13 26 1 0 13 27 1 0 14 28 1 0 14 29 1 0 14 30 1 0 M END > Phyto_00172 > Chamazulene $$$$ Phyto_00173 SciTegic07211614013D 44 48 0 0 0 0 999 V2000 -0.8346 2.2916 -1.2318 C 0 0 -0.0223 1.2365 -0.6195 N 0 3 -0.5702 0.0747 -0.2565 C 0 0 0.2647 -1.0677 -0.1956 C 0 0 1.7126 -0.8624 -0.1233 C 0 0 2.6141 -1.9091 0.0615 C 0 0 3.9546 -1.6499 0.1453 C 0 0 4.4345 -0.3452 0.0658 C 0 0 3.5670 0.7172 -0.1245 C 0 0 2.1918 0.4662 -0.2557 C 0 0 1.2659 1.4793 -0.5523 C 0 0 4.0462 1.9860 -0.1813 O 0 0 4.1350 2.7018 1.0524 C 0 0 5.7706 -0.1130 0.1713 O 0 0 6.6133 -1.2505 0.3668 C 0 0 -0.2939 -2.3554 -0.1913 C 0 0 -1.6333 -2.5411 -0.1637 C 0 0 -2.5150 -1.4418 -0.0977 C 0 0 -3.9026 -1.6468 -0.0972 C 0 0 -4.7481 -0.5948 0.1651 C 0 0 -4.2215 0.6814 0.4236 C 0 0 -2.8623 0.9020 0.3803 C 0 0 -1.9925 -0.1266 0.0115 C 0 0 -5.2735 1.5063 0.6950 O 0 0 -6.4180 0.8961 0.0828 C 0 0 -6.1073 -0.4999 0.2286 O 0 0 -1.2370 2.9388 -0.4525 H 0 0 -0.2155 2.8800 -1.9090 H 0 0 -1.6556 1.8406 -1.7893 H 0 0 2.2596 -2.9263 0.1403 H 0 0 4.6460 -2.4650 0.2804 H 0 0 1.6126 2.4856 -0.7287 H 0 0 3.1433 2.7829 1.4975 H 0 0 4.7971 2.1689 1.7348 H 0 0 4.5322 3.6995 0.8658 H 0 0 6.3304 -1.7580 1.2890 H 0 0 6.5004 -1.9350 -0.4739 H 0 0 7.6517 -0.9261 0.4343 H 0 0 0.3573 -3.2163 -0.2044 H 0 0 -2.0311 -3.5447 -0.1853 H 0 0 -4.3086 -2.6302 -0.2888 H 0 0 -2.4970 1.8897 0.6186 H 0 0 -7.3328 1.1531 0.6163 H 0 0 -6.4887 1.1689 -0.9696 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 11 1 0 2 3 2 0 3 23 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 10 1 0 5 6 1 0 6 7 2 0 6 30 1 0 7 8 1 0 7 31 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 12 1 0 10 11 2 0 11 32 1 0 12 13 1 0 13 33 1 0 13 34 1 0 13 35 1 0 14 15 1 0 15 36 1 0 15 37 1 0 15 38 1 0 16 17 2 0 16 39 1 0 17 18 1 0 17 40 1 0 18 23 1 0 18 19 2 0 19 20 1 0 19 41 1 0 20 26 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 22 42 1 0 24 25 1 0 25 26 1 0 25 43 1 0 25 44 1 0 M CHG 1 2 1 M END > Phyto_00173 > Chelerythrine $$$$ Phyto_00174 SciTegic07211614013D 17 17 0 0 0 0 999 V2000 -1.2495 1.3344 0.0673 C 0 0 -1.1659 -0.0169 -0.0577 C 0 0 0.0001 -0.6355 -0.2770 O 0 0 1.1658 -0.0168 -0.0580 C 0 0 1.2486 1.3341 0.0726 C 0 0 -0.0002 2.1072 -0.0154 C 0 0 0.0003 3.3196 -0.1497 O 0 0 2.4018 -0.8265 0.0445 C 0 0 3.4691 -0.2826 0.2425 O 0 0 2.3418 -2.1661 -0.0819 O 0 0 -2.4018 -0.8267 0.0454 C 0 0 -3.4696 -0.2826 0.2390 O 0 0 -2.3409 -2.1669 -0.0756 O 0 0 -2.1993 1.8232 0.2264 H 0 0 2.1979 1.8226 0.2356 H 0 0 3.1746 -2.6519 -0.0075 H 0 0 -3.1737 -2.6526 -0.0010 H 0 0 1 6 1 0 1 2 2 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 15 1 0 6 7 2 0 8 9 2 0 8 10 1 0 10 16 1 0 11 12 2 0 11 13 1 0 13 17 1 0 M END > Phyto_00174 > Chelidonic acid $$$$ Phyto_00175 SciTegic07211614013D 45 50 0 0 0 0 999 V2000 -0.7731 2.1566 0.8835 C 0 0 0.1622 1.0585 0.6052 N 0 0 1.5091 1.5717 0.3315 C 0 0 2.4310 0.4478 -0.0440 C 0 0 1.9639 -0.7836 -0.4673 C 0 0 2.8440 -1.7974 -0.8141 C 0 0 4.2190 -1.6326 -0.7504 C 0 0 4.6926 -0.4007 -0.3208 C 0 0 3.8060 0.6287 0.0291 C 0 0 4.5232 1.7106 0.4081 O 0 0 5.8610 1.4777 -0.0796 C 0 0 5.9601 0.0403 -0.1586 O 0 0 0.4852 -1.0599 -0.5648 C 0 0 2 0 0 0 0.2810 -1.5748 -1.5036 H 0 0 -0.3110 0.2351 -0.5166 C 0 0 1 0 0 0 -0.1498 0.7860 -1.4432 H 0 0 -1.7854 -0.0333 -0.3548 C 0 0 -2.6464 1.0305 -0.6368 C 0 0 -4.0075 0.8223 -0.4935 C 0 0 -4.5047 -0.4217 -0.0760 C 0 0 -3.6458 -1.4711 0.2025 C 0 0 -2.2743 -1.2540 0.0523 C 0 0 -1.3718 -2.4242 0.3555 C 0 0 0.0572 -1.9499 0.6061 C 0 0 2 0 0 0 0.7217 -2.8110 0.6778 H 0 0 0.1084 -1.2012 1.8222 O 0 0 -5.8542 -0.3552 -0.0195 O 0 0 -6.1722 1.0522 -0.0273 C 0 0 -5.0491 1.6642 -0.6950 O 0 0 -1.7499 1.7458 1.1391 H 0 0 -0.3989 2.7499 1.7178 H 0 0 -0.8645 2.7886 0.0002 H 0 0 1.4620 2.2887 -0.4882 H 0 0 1.8939 2.0677 1.2226 H 0 0 2.4457 -2.7455 -1.1442 H 0 0 4.8940 -2.4302 -1.0234 H 0 0 5.9913 1.9242 -1.0654 H 0 0 6.5970 1.8755 0.6191 H 0 0 -2.2612 1.9872 -0.9574 H 0 0 -4.0251 -2.4292 0.5259 H 0 0 -1.7394 -2.9413 1.2418 H 0 0 -1.3791 -3.1120 -0.4900 H 0 0 -0.1660 -1.7007 2.6034 H 0 0 -7.0921 1.2329 -0.5834 H 0 0 -6.2626 1.4290 0.9915 H 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 15 1 0 2 3 1 0 3 4 1 0 3 33 1 0 3 34 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 13 1 0 6 7 2 0 6 35 1 0 7 8 1 0 7 36 1 0 8 12 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 37 1 0 11 38 1 0 13 14 1 0 13 24 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 18 39 1 0 19 29 1 0 19 20 2 0 20 21 1 0 20 27 1 0 21 22 2 0 21 40 1 0 22 23 1 0 23 24 1 0 23 41 1 0 23 42 1 0 24 25 1 0 24 26 1 0 26 43 1 0 27 28 1 0 28 29 1 0 28 44 1 0 28 45 1 0 M END > Phyto_00175 > Chelidonine $$$$ Phyto_00176 SciTegic07211614013D 52 53 0 0 0 0 999 V2000 -5.3397 1.9025 0.3805 C 0 0 -6.1889 2.9575 0.6311 C 0 0 -7.5520 2.8266 0.3998 C 0 0 -8.0687 1.6263 -0.0870 C 0 0 -7.2240 0.5651 -0.3460 C 0 0 -5.8506 0.6943 -0.1082 C 0 0 -4.9470 -0.4331 -0.3764 C 0 0 -3.6211 -0.3044 -0.1514 C 0 0 -2.7493 -1.3922 -0.4101 C 0 0 -3.1952 -2.4413 -0.8348 O 0 0 -1.4250 -1.2636 -0.1854 O 0 0 -0.6058 -2.3998 -0.4681 C 0 0 1 0 0 0 -1.1833 -3.3114 -0.3146 H 0 0 -0.1366 -2.3373 -1.8989 C 0 0 -0.3939 -1.3712 -2.5773 O 0 0 0.5670 -3.3549 -2.4195 O 0 0 0.6058 -2.4002 0.4663 C 0 0 1 0 0 0 1.1833 -3.3117 0.3121 H 0 0 1.4250 -1.2638 0.1844 O 0 0 2.7493 -1.3925 0.4091 C 0 0 3.1952 -2.4419 0.8329 O 0 0 3.6211 -0.3046 0.1511 C 0 0 4.9470 -0.4334 0.3761 C 0 0 5.8506 0.6943 0.1087 C 0 0 7.2240 0.5649 0.3464 C 0 0 8.0687 1.6263 0.0882 C 0 0 7.5520 2.8269 -0.3976 C 0 0 6.1889 2.9580 -0.6288 C 0 0 5.3397 1.9027 -0.3790 C 0 0 8.3842 3.8713 -0.6450 O 0 0 9.4042 1.5024 0.3127 O 0 0 0.1366 -2.3387 1.8971 C 0 0 0.3939 -1.3731 2.5763 O 0 0 -0.5670 -3.3567 2.4170 O 0 0 -9.4042 1.5026 -0.3115 O 0 0 -8.3842 3.8708 0.6479 O 0 0 -4.2800 2.0074 0.5607 H 0 0 -5.7937 3.8892 1.0081 H 0 0 -7.6225 -0.3635 -0.7272 H 0 0 -5.3428 -1.3645 -0.7534 H 0 0 -3.2252 0.6270 0.2257 H 0 0 0.8461 -3.2693 -3.3414 H 0 0 3.2252 0.6272 -0.2252 H 0 0 5.3428 -1.3651 0.7524 H 0 0 7.6225 -0.3640 0.7270 H 0 0 5.7937 3.8900 -1.0051 H 0 0 4.2800 2.0078 -0.5591 H 0 0 8.5123 4.4599 0.1115 H 0 0 9.6779 1.7531 1.2056 H 0 0 -0.8461 -3.2719 3.3389 H 0 0 -9.6779 1.7540 -1.2043 H 0 0 -8.5123 4.4600 -0.1081 H 0 0 1 6 1 0 1 2 2 0 1 37 1 0 2 3 1 0 2 38 1 0 3 4 2 0 3 36 1 0 4 5 1 0 4 35 1 0 5 6 2 0 5 39 1 0 6 7 1 0 7 8 2 0 7 40 1 0 8 9 1 0 8 41 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 17 1 0 14 15 2 0 14 16 1 0 16 42 1 0 17 18 1 0 17 19 1 0 17 32 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 22 43 1 0 23 24 1 0 23 44 1 0 24 29 1 0 24 25 2 0 25 26 1 0 25 45 1 0 26 27 2 0 26 31 1 0 27 28 1 0 27 30 1 0 28 29 2 0 28 46 1 0 29 47 1 0 30 48 1 0 31 49 1 0 32 33 2 0 32 34 1 0 34 50 1 0 35 51 1 0 36 52 1 0 M END > Phyto_00176 > Chicoric acid $$$$ Phyto_00177 SciTegic07211614013D 43 44 0 0 0 0 999 V2000 -4.8695 -0.4853 0.8783 C 0 0 -3.8655 -1.6388 0.9254 C 0 0 2 0 0 0 -4.1494 -2.3357 1.7141 H 0 0 -2.4675 -1.0868 1.2116 C 0 0 2 0 0 0 -2.4708 -0.5686 2.1705 H 0 0 -2.0690 -0.1087 0.1046 C 0 0 1 0 0 0 -2.0657 -0.6270 -0.8543 H 0 0 -3.0730 1.0448 0.0575 C 0 0 -4.4710 0.4928 -0.2286 C 0 0 2 0 0 0 -5.4599 1.6290 -0.2750 C 0 0 -5.2286 2.6558 0.3183 O 0 0 -6.5976 1.5003 -0.9756 O 0 0 -4.4667 -0.1866 -1.4858 O 0 0 -0.7633 0.4069 0.3719 O 0 0 0.2818 -0.2772 -0.1386 C 0 0 0.0882 -1.2844 -0.7929 O 0 0 1.6054 0.1777 0.0876 C 0 0 2.6517 -0.5072 -0.4235 C 0 0 4.0236 -0.0356 -0.1890 C 0 0 5.1093 -0.7440 -0.7172 C 0 0 6.3958 -0.2927 -0.4982 C 0 0 6.6119 0.8592 0.2573 C 0 0 5.5356 1.5625 0.7822 C 0 0 4.2486 1.1230 0.5636 C 0 0 7.8786 1.2978 0.4759 O 0 0 7.4527 -0.9747 -1.0152 O 0 0 -1.5298 -2.1642 1.2556 O 0 0 -3.8612 -2.3183 -0.3317 O 0 0 -4.8727 0.0329 1.8372 H 0 0 -5.8654 -0.8786 0.6745 H 0 0 -3.0763 1.5630 1.0164 H 0 0 -2.7891 1.7416 -0.7311 H 0 0 -7.2010 2.2560 -0.9757 H 0 0 -5.3226 -0.5632 -1.7323 H 0 0 1.7772 1.0719 0.6685 H 0 0 2.4799 -1.4013 -1.0043 H 0 0 4.9410 -1.6387 -1.2982 H 0 0 5.7080 2.4565 1.3630 H 0 0 3.4135 1.6723 0.9724 H 0 0 8.2868 0.9385 1.2756 H 0 0 7.8015 -1.6616 -0.4307 H 0 0 -1.7207 -2.8243 1.9360 H 0 0 -4.7171 -2.6948 -0.5782 H 0 0 1 9 1 0 1 2 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 4 1 0 2 28 1 0 4 5 1 0 4 6 1 0 4 27 1 0 6 7 1 0 6 8 1 0 6 14 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 12 33 1 0 13 34 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 35 1 0 18 19 1 0 18 36 1 0 19 24 1 0 19 20 2 0 20 21 1 0 20 37 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 25 1 0 23 24 2 0 23 38 1 0 24 39 1 0 25 40 1 0 26 41 1 0 27 42 1 0 28 43 1 0 M END > Phyto_00177 > Chlorogenic acid $$$$ Phyto_00178 SciTegic07211614013D 29 31 0 0 0 0 999 V2000 5.3186 -0.5972 0.0046 C 0 0 4.4207 -1.6500 0.0117 C 0 0 3.0636 -1.4031 0.0099 C 0 0 2.5966 -0.0870 0.0009 C 0 0 3.5085 0.9706 -0.0116 C 0 0 4.8629 0.7093 -0.0044 C 0 0 1.1450 0.1850 -0.0016 C 0 0 0.7225 1.4764 -0.0104 C 0 0 -0.6659 1.7570 -0.0129 C 0 0 -1.0810 2.9044 -0.0212 O 0 0 -1.5886 0.6095 -0.0056 C 0 0 -2.9769 0.7925 -0.0071 C 0 0 -3.8093 -0.3117 0.0005 C 0 0 -3.2697 -1.5931 0.0148 C 0 0 -1.8960 -1.7817 0.0104 C 0 0 -1.0456 -0.6874 0.0034 C 0 0 0.2940 -0.8530 0.0055 O 0 0 -4.0958 -2.6702 0.0278 O 0 0 -3.5015 2.0441 -0.0154 O 0 0 6.3802 -0.7961 0.0064 H 0 0 4.7833 -2.6673 0.0191 H 0 0 2.3638 -2.2257 0.0159 H 0 0 3.1541 1.9907 -0.0228 H 0 0 5.5692 1.5263 -0.0103 H 0 0 1.4403 2.2834 -0.0158 H 0 0 -4.8810 -0.1785 -0.0002 H 0 0 -1.4885 -2.7818 0.0170 H 0 0 -4.3359 -2.9924 -0.8517 H 0 0 -3.6534 2.4127 0.8656 H 0 0 1 6 1 0 1 2 2 0 1 20 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 22 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 23 1 0 6 24 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 25 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 26 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 27 1 0 16 17 1 0 18 28 1 0 19 29 1 0 M END > Phyto_00178 > Chrysin $$$$ Phyto_00179 SciTegic07211614013D 29 31 0 0 0 0 999 V2000 4.8659 1.1023 0.2916 C 0 0 3.4817 0.5217 0.1573 C 0 0 3.3118 -0.8472 0.1546 C 0 0 2.0390 -1.3992 0.0310 C 0 0 0.9304 -0.5585 -0.0896 C 0 0 1.1117 0.8385 -0.0869 C 0 0 2.3902 1.3682 0.0370 C 0 0 -0.0626 1.7283 -0.2158 C 0 0 0.0839 2.9088 -0.4641 O 0 0 -1.4176 1.1628 -0.0380 C 0 0 -1.5949 -0.2343 -0.0403 C 0 0 -0.4282 -1.1198 -0.2207 C 0 0 -0.5846 -2.2989 -0.4733 O 0 0 -2.8743 -0.7688 0.1287 C 0 0 -3.9606 0.0857 0.2982 C 0 0 -3.7795 1.4536 0.2995 C 0 0 -2.5157 1.9976 0.1323 C 0 0 -3.0575 -2.1123 0.1272 O 0 0 1.8770 -2.7454 0.0286 O 0 0 5.0957 1.2535 1.3463 H 0 0 5.5918 0.4154 -0.1435 H 0 0 4.9114 2.0578 -0.2308 H 0 0 4.1709 -1.4949 0.2486 H 0 0 2.5337 2.4386 0.0400 H 0 0 -4.9509 -0.3247 0.4299 H 0 0 -4.6305 2.1061 0.4274 H 0 0 -2.3844 3.0696 0.1340 H 0 0 -3.2332 -2.4843 -0.7479 H 0 0 1.7407 -3.1267 0.9067 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 19 1 0 5 12 1 0 5 6 1 0 6 7 2 0 6 8 1 0 7 24 1 0 8 9 2 0 8 10 1 0 10 17 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 14 18 1 0 15 16 1 0 15 25 1 0 16 17 2 0 16 26 1 0 17 27 1 0 18 28 1 0 19 29 1 0 M END > Phyto_00179 > Chrysophanol $$$$ Phyto_00180 SciTegic07211614013D 40 42 0 0 0 0 999 V2000 5.0384 2.0434 0.1304 C 0 0 4.4797 0.6273 -0.0231 C 0 0 5.4220 -0.3690 0.6553 C 0 0 3.0989 0.5501 0.6314 C 0 0 2 0 0 0 3.1668 0.7610 1.6986 H 0 0 2.4510 -0.8323 0.3821 C 0 0 0.9888 -0.4668 0.2132 C 0 0 0.9331 0.9096 0.0063 C 0 0 2.1811 1.4526 -0.0084 O 0 0 -0.3028 1.5291 -0.1614 C 0 0 -1.4699 0.7855 -0.1300 C 0 0 -1.4026 -0.6048 0.0714 C 0 0 -0.1600 -1.2282 0.2434 C 0 0 -0.0878 -2.5691 0.4383 O 0 0 0.0313 -3.3886 -0.7263 C 0 0 -2.6583 -1.3704 0.0963 C 0 0 -2.6629 -2.5782 0.2656 O 0 0 -3.8667 -0.6432 -0.0849 C 0 0 -3.8189 0.6873 -0.2687 C 0 0 -2.6725 1.3760 -0.2956 O 0 0 -5.1134 1.4354 -0.4575 C 0 0 -5.3114 2.3293 0.6396 O 0 0 4.3674 0.3074 -1.4113 O 0 0 5.1240 2.2874 1.1893 H 0 0 6.0221 2.0984 -0.3359 H 0 0 4.3671 2.7532 -0.3529 H 0 0 5.0240 -1.3779 0.5459 H 0 0 6.4057 -0.3140 0.1890 H 0 0 5.5077 -0.1250 1.7141 H 0 0 2.5917 -1.4890 1.2406 H 0 0 2.8456 -1.2896 -0.5252 H 0 0 -0.3510 2.5968 -0.3162 H 0 0 0.0793 -4.4364 -0.4300 H 0 0 -0.8340 -3.2324 -1.3705 H 0 0 0.9395 -3.1219 -1.2669 H 0 0 -4.8167 -1.1567 -0.0745 H 0 0 -5.0723 2.0040 -1.3866 H 0 0 -5.9398 0.7261 -0.5020 H 0 0 -6.1275 2.8451 0.5844 H 0 0 4.0189 -0.5779 -1.5840 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 4 1 0 2 23 1 0 3 27 1 0 3 28 1 0 3 29 1 0 4 5 1 0 4 9 1 0 4 6 1 0 6 7 1 0 6 30 1 0 6 31 1 0 7 13 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 32 1 0 11 20 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 1 0 15 33 1 0 15 34 1 0 15 35 1 0 16 17 2 0 16 18 1 0 18 19 2 0 18 36 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 37 1 0 21 38 1 0 22 39 1 0 23 40 1 0 M END > Phyto_00180 > Cimifugin $$$$ Phyto_00181 SciTegic07211614013D 100107 0 0 0 0 999 V2000 -5.6781 -2.9679 -1.2511 C 0 0 -5.1144 -2.3869 0.0472 C 0 0 2 0 0 0 -4.5249 -3.1625 0.5360 H 0 0 -6.2789 -2.0367 0.9531 C 0 0 -6.6660 -0.5640 0.8565 C 0 0 2 0 0 0 -7.4832 -0.3204 1.5355 H 0 0 -6.9903 -0.1488 -0.5922 C 0 0 1 0 0 0 -7.2635 -1.0226 -1.1837 H 0 0 -8.1247 0.8777 -0.6086 C 0 0 -8.4309 1.2763 -2.0537 C 0 0 -7.7307 2.0350 0.1314 O 0 0 -9.3747 0.2667 0.0277 C 0 0 -5.7690 0.4410 -1.1018 O 0 0 -4.7936 0.1647 -0.1080 C 0 0 1 0 0 0 -5.4688 0.1970 1.1637 O 0 0 -4.2175 -1.2576 -0.3222 C 0 0 1 0 0 0 -4.0242 -1.3517 -1.3908 H 0 0 -2.8630 -1.1665 0.3634 C 0 0 1 0 0 0 -3.0044 -1.1980 1.8865 C 0 0 -1.8150 -2.1605 -0.1166 C 0 0 -0.5632 -1.9253 0.7207 C 0 0 -0.1253 -0.4597 0.8186 C 0 0 1 0 0 0 0.8482 -0.2139 2.0082 C 0 0 1.3463 -0.1734 0.5588 C 0 0 1 0 0 0 2.2724 -1.3176 0.1306 C 0 0 3.6949 -0.9754 0.5899 C 0 0 4.1205 0.3715 0.0065 C 0 0 2 0 0 0 4.0646 0.3276 -1.0811 H 0 0 5.4650 0.6538 0.4000 O 0 0 6.4521 0.1591 -0.5070 C 0 0 1 0 0 0 6.2501 0.5408 -1.5078 H 0 0 7.8393 0.6222 -0.0542 C 0 0 2 0 0 0 8.0255 0.2749 0.9621 H 0 0 7.9021 2.0493 -0.0915 O 0 0 8.8966 0.0385 -0.9964 C 0 0 1 0 0 0 8.7406 0.4247 -2.0036 H 0 0 10.1997 0.4052 -0.5385 O 0 0 8.7681 -1.4879 -1.0072 C 0 0 1 0 0 0 9.4803 -1.9083 -1.7173 H 0 0 9.0368 -1.9991 0.2999 O 0 0 7.3451 -1.8694 -1.4233 C 0 0 6.4103 -1.2692 -0.5243 O 0 0 3.1990 1.4826 0.5171 C 0 0 3.2312 1.5123 2.0464 C 0 0 3.6686 2.8307 -0.0334 C 0 0 1.7734 1.2040 0.0406 C 0 0 2 0 0 0 1.7382 1.2294 -1.0486 H 0 0 0.7983 2.2365 0.6132 C 0 0 -0.5827 1.9148 0.0422 C 0 0 -1.1646 0.6487 0.6652 C 0 0 1 0 0 0 -1.5270 0.9054 1.6606 H 0 0 -2.3594 0.2154 -0.1388 C 0 0 1 0 0 0 -1.9443 0.0811 -1.6053 C 0 0 -3.5935 1.1213 -0.0689 C 0 0 1 0 0 0 -3.5932 1.6903 0.8608 H 0 0 -3.6255 2.0039 -1.1922 O 0 0 -6.2135 -2.1897 -1.7951 H 0 0 -4.8605 -3.3441 -1.8660 H 0 0 -6.3620 -3.7838 -1.0172 H 0 0 -6.0054 -2.2633 1.9836 H 0 0 -7.1384 -2.6469 0.6754 H 0 0 -8.7315 0.3936 -2.6182 H 0 0 -9.2391 2.0077 -2.0654 H 0 0 -7.5404 1.7116 -2.5071 H 0 0 -7.5208 1.8565 1.0583 H 0 0 -9.1566 -0.0173 1.0572 H 0 0 -10.1829 0.9980 0.0160 H 0 0 -9.6753 -0.6160 -0.5368 H 0 0 -2.0525 -0.9307 2.3453 H 0 0 -3.7694 -0.4856 2.1952 H 0 0 -3.2920 -2.2003 2.2040 H 0 0 -1.5952 -1.9896 -1.1705 H 0 0 -2.1741 -3.1792 0.0291 H 0 0 0.2546 -2.5014 0.2878 H 0 0 -0.7471 -2.2983 1.7283 H 0 0 0.7658 0.7337 2.5405 H 0 0 1.1308 -1.0739 2.6154 H 0 0 1.9488 -2.2473 0.5985 H 0 0 2.2483 -1.4240 -0.9539 H 0 0 4.3798 -1.7510 0.2471 H 0 0 3.7240 -0.9240 1.6783 H 0 0 7.2555 2.4865 0.4793 H 0 0 10.9197 0.0628 -1.0857 H 0 0 8.9685 -2.9613 0.3676 H 0 0 7.1549 -1.5143 -2.4361 H 0 0 7.2354 -2.9534 -1.3916 H 0 0 4.2498 1.7020 2.3848 H 0 0 2.5748 2.3037 2.4084 H 0 0 2.8919 0.5524 2.4357 H 0 0 3.6403 2.8081 -1.1228 H 0 0 3.0117 3.6206 0.3308 H 0 0 4.6884 3.0238 0.2996 H 0 0 0.7768 2.1643 1.7006 H 0 0 1.1003 3.2397 0.3124 H 0 0 -1.2538 2.7504 0.2410 H 0 0 -0.4987 1.7742 -1.0354 H 0 0 -1.0401 -0.5238 -1.6730 H 0 0 -2.7455 -0.3988 -2.1672 H 0 0 -1.7514 1.0704 -2.0203 H 0 0 -4.3856 2.6017 -1.2012 H 0 0 1 2 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 3 1 0 2 16 1 0 2 4 1 0 4 5 1 0 4 60 1 0 4 61 1 0 5 6 1 0 5 15 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 13 1 0 9 10 1 0 9 11 1 0 9 12 1 0 10 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 12 68 1 0 13 14 1 0 14 54 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 52 1 0 18 19 1 0 18 20 1 0 19 69 1 0 19 70 1 0 19 71 1 0 20 21 1 0 20 72 1 0 20 73 1 0 21 22 1 0 21 74 1 0 21 75 1 0 22 24 1 0 22 50 1 0 22 23 1 0 23 24 1 0 23 76 1 0 23 77 1 0 24 46 1 0 24 25 1 0 25 26 1 0 25 78 1 0 25 79 1 0 26 27 1 0 26 80 1 0 26 81 1 0 27 28 1 0 27 29 1 0 27 43 1 0 29 30 1 0 30 31 1 0 30 42 1 0 30 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 34 82 1 0 35 36 1 0 35 37 1 0 35 38 1 0 37 83 1 0 38 39 1 0 38 40 1 0 38 41 1 0 40 84 1 0 41 42 1 0 41 85 1 0 41 86 1 0 43 44 1 0 43 45 1 0 43 46 1 0 44 87 1 0 44 88 1 0 44 89 1 0 45 90 1 0 45 91 1 0 45 92 1 0 46 47 1 0 46 48 1 0 48 49 1 0 48 93 1 0 48 94 1 0 49 50 1 0 49 95 1 0 49 96 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 53 97 1 0 53 98 1 0 53 99 1 0 54 55 1 0 54 56 1 0 56100 1 0 M END > Phyto_00181 > Cimigenol 3-a-L-arabinoside $$$$ Phyto_00182 SciTegic07211614013D 44 47 0 0 0 0 999 V2000 -4.3519 -2.3783 -1.9605 C 0 0 -3.3455 -1.7926 -1.3601 C 0 0 -3.6022 -0.7454 -0.3073 C 0 0 1 0 0 0 -4.6764 -0.6130 -0.1782 H 0 0 -2.9761 -1.1837 1.0195 C 0 0 -1.9777 -0.1903 1.4385 N 0 0 -2.6032 1.1194 1.6681 C 0 0 -3.2185 1.6241 0.3598 C 0 0 -2.9689 0.5834 -0.7390 C 0 0 1 0 0 0 -3.3960 0.9118 -1.6865 H 0 0 -1.4557 0.3794 -0.8850 C 0 0 -0.8886 -0.0905 0.4577 C 0 0 1 0 0 0 -0.4208 -1.0671 0.3331 H 0 0 0.1533 0.9152 0.9518 C 0 0 1 0 0 0 0.4476 0.6626 1.9704 H 0 0 1.3623 0.8683 0.0533 C 0 0 1.5057 1.7530 -0.9772 C 0 0 2.6350 1.6952 -1.7912 C 0 0 3.5736 0.7991 -1.6062 N 0 0 3.4918 -0.0995 -0.6197 C 0 0 4.5015 -1.0578 -0.4256 C 0 0 4.3907 -1.9598 0.5878 C 0 0 3.2896 -1.9506 1.4412 C 0 0 2.2916 -1.0375 1.2843 C 0 0 2.3724 -0.0924 0.2494 C 0 0 -0.4059 2.2300 0.9296 O 0 0 -5.3655 -2.1107 -1.7009 H 0 0 -4.1679 -3.1289 -2.7150 H 0 0 -2.3319 -2.0603 -1.6197 H 0 0 -3.7530 -1.2616 1.7801 H 0 0 -2.4940 -2.1528 0.8916 H 0 0 -3.3831 1.0226 2.4233 H 0 0 -1.8491 1.8273 2.0122 H 0 0 -2.7549 2.5699 0.0792 H 0 0 -4.2912 1.7660 0.4916 H 0 0 -0.9861 1.3207 -1.1705 H 0 0 -1.2586 -0.3734 -1.6483 H 0 0 0.7466 2.4997 -1.1581 H 0 0 2.7372 2.4042 -2.5995 H 0 0 5.3620 -1.0782 -1.0778 H 0 0 5.1692 -2.6941 0.7328 H 0 0 3.2268 -2.6771 2.2378 H 0 0 1.4429 -1.0404 1.9522 H 0 0 -0.6906 2.5217 0.0527 H 0 0 1 2 2 0 1 27 1 0 1 28 1 0 2 3 1 0 2 29 1 0 3 4 1 0 3 9 1 0 3 5 1 0 5 6 1 0 5 30 1 0 5 31 1 0 6 12 1 0 6 7 1 0 7 8 1 0 7 32 1 0 7 33 1 0 8 9 1 0 8 34 1 0 8 35 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 26 1 0 16 25 1 0 16 17 2 0 17 18 1 0 17 38 1 0 18 19 2 0 18 39 1 0 19 20 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 40 1 0 22 23 2 0 22 41 1 0 23 24 1 0 23 42 1 0 24 25 2 0 24 43 1 0 26 44 1 0 M END > Phyto_00182 > (-)-Cinchonidine $$$$ Phyto_00183 SciTegic07211614013D 44 47 0 0 0 0 999 V2000 -4.1624 2.3431 -0.9052 C 0 0 -3.2239 1.5964 -0.3782 C 0 0 -3.5020 0.1499 -0.0595 C 0 0 1 0 0 0 -4.5780 -0.0244 -0.0539 H 0 0 -2.8427 -0.7443 -1.1145 C 0 0 -1.8710 -1.6322 -0.4613 N 0 0 -2.5355 -2.5198 0.5030 C 0 0 -3.1857 -1.6774 1.6041 C 0 0 -2.9184 -0.1946 1.3166 C 0 0 1 0 0 0 -3.3677 0.4247 2.0929 H 0 0 -1.4016 0.0299 1.2748 C 0 0 -0.8003 -0.8599 0.1831 C 0 0 2 0 0 0 -0.0766 -1.5428 0.6282 H 0 0 -0.1022 0.0142 -0.8608 C 0 0 2 0 0 0 0.1800 -0.5981 -1.7173 H 0 0 1.1324 0.6306 -0.2553 C 0 0 1.0920 1.8740 0.3081 C 0 0 2.2459 2.4241 0.8626 C 0 0 3.3869 1.7788 0.8619 N 0 0 3.4948 0.5585 0.3267 C 0 0 4.7209 -0.1286 0.3282 C 0 0 4.8001 -1.3699 -0.2245 C 0 0 3.6827 -1.9756 -0.7949 C 0 0 2.4781 -1.3408 -0.8156 C 0 0 2.3582 -0.0617 -0.2494 C 0 0 -0.9911 1.0487 -1.2871 O 0 0 -5.1354 1.9222 -1.1112 H 0 0 -3.9631 3.3797 -1.1335 H 0 0 -2.2509 2.0173 -0.1721 H 0 0 -2.3310 -0.1229 -1.8493 H 0 0 -3.6054 -1.3433 -1.6122 H 0 0 -1.7999 -3.1914 0.9454 H 0 0 -3.3010 -3.1039 -0.0079 H 0 0 -2.7572 -1.9452 2.5699 H 0 0 -4.2604 -1.8591 1.6163 H 0 0 -0.9670 -0.2315 2.2396 H 0 0 -1.1913 1.0757 1.0507 H 0 0 0.1664 2.4303 0.3242 H 0 0 2.1988 3.4082 1.3050 H 0 0 5.5969 0.3267 0.7660 H 0 0 5.7444 -1.8940 -0.2205 H 0 0 3.7730 -2.9613 -1.2267 H 0 0 1.6189 -1.8205 -1.2606 H 0 0 -0.8807 1.8831 -0.8109 H 0 0 1 2 2 0 1 27 1 0 1 28 1 0 2 3 1 0 2 29 1 0 3 4 1 0 3 9 1 0 3 5 1 0 5 6 1 0 5 30 1 0 5 31 1 0 6 12 1 0 6 7 1 0 7 8 1 0 7 32 1 0 7 33 1 0 8 9 1 0 8 34 1 0 8 35 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 26 1 0 16 25 1 0 16 17 2 0 17 18 1 0 17 38 1 0 18 19 2 0 18 39 1 0 19 20 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 40 1 0 22 23 2 0 22 41 1 0 23 24 1 0 23 42 1 0 24 25 2 0 24 43 1 0 26 44 1 0 M END > Phyto_00183 > (+)-Cinchonine $$$$ Phyto_00184 SciTegic07211614013D 29 30 0 0 0 0 999 V2000 -2.5010 1.2359 0.5951 C 0 0 -2.0664 -0.0073 -0.1837 C 0 0 -2.4806 -1.2625 0.5868 C 0 0 -0.5464 0.0057 -0.3582 C 0 0 0.0497 -1.2194 -1.1144 C 0 0 1.5329 -1.2371 -0.6321 C 0 0 1.5885 -0.0041 0.3190 C 0 0 2.7297 -0.0126 1.3381 C 0 0 0.2352 -0.0154 0.8810 O 0 0 1.5245 1.2512 -0.6019 C 0 0 0.0345 1.2685 -1.0624 C 0 0 -2.0228 1.2366 1.5746 H 0 0 -2.2059 2.1301 0.0461 H 0 0 -3.5838 1.2267 0.7194 H 0 0 -2.5446 -0.0079 -1.1633 H 0 0 -3.5635 -1.2717 0.7111 H 0 0 -2.1710 -2.1481 0.0320 H 0 0 -2.0024 -1.2618 1.5664 H 0 0 -0.4540 -2.1392 -0.8170 H 0 0 -0.0126 -1.0752 -2.1930 H 0 0 2.2062 -1.1025 -1.4786 H 0 0 1.7727 -2.1528 -0.0916 H 0 0 2.6510 -0.9013 1.9643 H 0 0 3.6852 -0.0212 0.8135 H 0 0 2.6661 0.8786 1.9624 H 0 0 1.7551 2.1555 -0.0386 H 0 0 2.2010 1.1431 -1.4497 H 0 0 -0.0263 1.1686 -2.1461 H 0 0 -0.4804 2.1688 -0.7270 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 3 1 0 2 4 1 0 2 15 1 0 3 16 1 0 3 17 1 0 3 18 1 0 4 11 1 0 4 9 1 0 4 5 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 23 1 0 8 24 1 0 8 25 1 0 10 11 1 0 10 26 1 0 10 27 1 0 11 28 1 0 11 29 1 0 M END > Phyto_00184 > 1,4-Cineole $$$$ Phyto_00185 SciTegic07211614013D 18 18 0 0 0 0 999 V2000 3.1557 0.4912 0.0010 C 0 0 2.8658 -0.8623 0.0010 C 0 0 1.5553 -1.2904 0.0004 C 0 0 0.5169 -0.3524 0.0004 C 0 0 0.8186 1.0140 -0.0045 C 0 0 2.1343 1.4256 0.0014 C 0 0 -0.8836 -0.8001 -0.0007 C 0 0 -1.8852 0.1103 -0.0008 C 0 0 -3.2285 -0.3191 -0.0018 C 0 0 -4.1271 0.4977 0.0032 O 0 0 4.1844 0.8201 0.0011 H 0 0 3.6684 -1.5849 0.0010 H 0 0 1.3307 -2.3468 0.0004 H 0 0 0.0228 1.7442 -0.0090 H 0 0 2.3689 2.4798 0.0018 H 0 0 -1.1131 -1.8554 -0.0015 H 0 0 -1.6556 1.1656 0.0045 H 0 0 -3.4580 -1.3744 -0.0071 H 0 0 1 6 1 0 1 2 2 0 1 11 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 14 1 0 6 15 1 0 7 8 2 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 2 0 9 18 1 0 M END > Phyto_00185 > trans-Cinnamaldehyde $$$$ Phyto_00186 SciTegic07211614013D 19 19 0 0 0 0 999 V2000 -3.6063 0.3732 -0.0013 C 0 0 -3.2166 -0.9549 -0.0015 C 0 0 -1.8777 -1.2843 -0.0008 C 0 0 -0.9124 -0.2723 -0.0003 C 0 0 -1.3142 1.0673 0.0053 C 0 0 -2.6571 1.3805 -0.0013 C 0 0 0.5188 -0.6152 0.0004 C 0 0 1.4471 0.3639 0.0008 C 0 0 2.8692 0.0231 0.0015 C 0 0 3.2151 -1.1429 0.0017 O 0 0 3.7973 1.0021 -0.0037 O 0 0 -4.6565 0.6248 -0.0015 H 0 0 -3.9632 -1.7352 -0.0019 H 0 0 -1.5752 -2.3211 -0.0010 H 0 0 -0.5747 1.8544 0.0105 H 0 0 -2.9690 2.4144 -0.0014 H 0 0 0.8260 -1.6506 0.0005 H 0 0 1.1399 1.3992 0.0007 H 0 0 4.7090 0.6797 -0.0070 H 0 0 1 6 1 0 1 2 2 0 1 12 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 14 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 15 1 0 6 16 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 19 1 0 M END > Phyto_00186 > trans-Cinnamic acid $$$$ Phyto_00187 SciTegic07211614013D 25 25 0 0 0 0 999 V2000 -4.9635 1.0805 0.7393 C 0 0 -3.9779 0.1198 0.1254 C 0 0 -4.3645 -0.9237 -0.3454 O 0 0 -2.6706 0.4233 0.1016 O 0 0 -1.7791 -0.5489 -0.5053 C 0 0 -0.3621 -0.0399 -0.4409 C 0 0 0.6161 -0.8491 -0.0590 C 0 0 2.0059 -0.3499 0.0042 C 0 0 2.2925 0.9709 -0.3430 C 0 0 3.5911 1.4323 -0.2763 C 0 0 4.6097 0.5852 0.1222 C 0 0 4.3330 -0.7268 0.4628 C 0 0 3.0378 -1.1990 0.4059 C 0 0 -5.3238 1.7691 -0.0249 H 0 0 -5.8046 0.5236 1.1523 H 0 0 -4.4749 1.6435 1.5345 H 0 0 -2.0632 -0.7020 -1.5465 H 0 0 -1.8507 -1.4936 0.0335 H 0 0 -0.1441 0.9852 -0.7017 H 0 0 0.3975 -1.8730 0.2061 H 0 0 1.4989 1.6317 -0.6590 H 0 0 3.8136 2.4555 -0.5406 H 0 0 5.6252 0.9498 0.1681 H 0 0 5.1325 -1.3830 0.7735 H 0 0 2.8230 -2.2234 0.6720 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 17 1 0 5 18 1 0 6 7 2 0 6 19 1 0 7 8 1 0 7 20 1 0 8 13 1 0 8 9 2 0 9 10 1 0 9 21 1 0 10 11 2 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 2 0 12 24 1 0 13 25 1 0 M END > Phyto_00187 > Cinnamyl acetate $$$$ Phyto_00188 SciTegic07211614013D 20 20 0 0 0 0 999 V2000 -3.2237 0.4770 -0.0912 C 0 0 -2.9161 -0.8697 -0.1667 C 0 0 -1.6022 -1.2852 -0.0982 C 0 0 -0.5826 -0.3437 0.0469 C 0 0 -0.9000 1.0127 0.1277 C 0 0 -2.2175 1.4155 0.0522 C 0 0 0.8272 -0.7818 0.1209 C 0 0 1.7936 0.1151 0.2588 C 0 0 3.2309 -0.3315 0.3342 C 0 0 4.0337 0.5036 -0.5025 O 0 0 -4.2538 0.7970 -0.1450 H 0 0 -3.7062 -1.5974 -0.2790 H 0 0 -1.3633 -2.3368 -0.1572 H 0 0 -0.1157 1.7459 0.2449 H 0 0 -2.4641 2.4654 0.1102 H 0 0 1.0699 -1.8325 0.0626 H 0 0 1.5509 1.1658 0.3171 H 0 0 3.3083 -1.3653 -0.0027 H 0 0 3.5807 -0.2579 1.3639 H 0 0 4.9729 0.2732 -0.5031 H 0 0 1 6 1 0 1 2 2 0 1 11 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 14 1 0 6 15 1 0 7 8 2 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 18 1 0 9 19 1 0 10 20 1 0 M END > Phyto_00188 > Cinnamyl alcohol $$$$ Phyto_00189 SciTegic07211614013D 66 71 0 0 0 0 999 V2000 -4.1457 -3.9260 -0.5856 C 0 0 -2.9606 -3.2083 0.0071 C 0 0 -2.4400 -3.6298 1.0127 O 0 0 -2.4832 -2.1007 -0.5821 O 0 0 -1.3396 -1.4616 0.0439 C 0 0 2 0 0 0 -0.7102 -2.2019 0.5378 H 0 0 -1.8062 -0.3838 1.0554 C 0 0 1 0 0 0 -2.0372 -0.8337 2.0210 H 0 0 -0.5643 0.5401 1.1615 C 0 0 1 0 0 0 0.4634 -0.1380 2.0705 C 0 0 1.8208 0.5434 1.9235 C 0 0 2.3353 0.3576 0.4971 C 0 0 1 0 0 0 2.3427 -0.7040 0.2500 H 0 0 1.4033 1.0988 -0.4673 C 0 0 2 0 0 0 1.4303 2.1661 -0.2475 H 0 0 -0.0178 0.5884 -0.2792 C 0 0 1 0 0 0 -0.5246 -0.6690 -0.9998 C 0 0 2 0 0 0 0.1142 -1.2366 -1.6765 H 0 0 -0.9511 0.6453 -1.3560 O 0 0 1.8799 0.8646 -1.9007 C 0 0 3.3007 1.4144 -2.0522 C 0 0 4.2379 0.7029 -1.0749 C 0 0 1 0 0 0 5.2454 1.1054 -1.1801 H 0 0 3.7490 0.9211 0.3596 C 0 0 2 0 0 0 4.6854 0.2059 1.3347 C 0 0 4.7016 -1.2928 1.0212 C 0 0 5.1924 -1.5090 -0.4118 C 0 0 1 0 0 0 5.2045 -2.5759 -0.6346 H 0 0 4.2528 -0.7952 -1.3855 C 0 0 6.5123 -0.9789 -0.5483 O 0 0 3.7342 2.4188 0.6717 C 0 0 -0.9445 1.9346 1.6631 C 0 0 -2.9929 0.3747 0.5194 C 0 0 -3.3487 0.2450 -0.7761 C 0 0 -4.4009 0.9109 -1.2726 O 0 0 -5.1335 1.7269 -0.4963 C 0 0 -6.0867 2.3232 -0.9680 O 0 0 -4.8010 1.8940 0.8603 C 0 0 -3.7341 1.2135 1.3692 C 0 0 -3.7983 -4.6747 -1.2975 H 0 0 -4.7094 -4.4145 0.2093 H 0 0 -4.7867 -3.2081 -1.0972 H 0 0 0.1323 -0.0664 3.1066 H 0 0 0.5550 -1.1879 1.7922 H 0 0 2.5247 0.0960 2.6252 H 0 0 1.7201 1.6074 2.1379 H 0 0 1.2142 1.3796 -2.5933 H 0 0 1.8774 -0.2033 -2.1191 H 0 0 3.3000 2.4837 -1.8405 H 0 0 3.6467 1.2482 -3.0724 H 0 0 5.6930 0.6089 1.2321 H 0 0 4.3347 0.3614 2.3550 H 0 0 3.6945 -1.6965 1.1252 H 0 0 5.3706 -1.8017 1.7152 H 0 0 3.2455 -1.1981 -1.2798 H 0 0 4.6010 -0.9511 -2.4066 H 0 0 7.1626 -1.3860 0.0403 H 0 0 3.3788 2.5742 1.6904 H 0 0 4.7427 2.8204 0.5735 H 0 0 3.0704 2.9288 -0.0264 H 0 0 -1.7136 2.3564 1.0160 H 0 0 -1.3259 1.8629 2.6816 H 0 0 -0.0648 2.5781 1.6489 H 0 0 -2.7770 -0.4045 -1.4224 H 0 0 -5.3845 2.5486 1.4906 H 0 0 -3.4606 1.3209 2.4085 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 17 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 33 1 0 9 16 1 0 9 10 1 0 9 32 1 0 10 11 1 0 10 43 1 0 10 44 1 0 11 12 1 0 11 45 1 0 11 46 1 0 12 13 1 0 12 24 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 20 1 0 16 19 1 0 16 17 1 0 17 18 1 0 17 19 1 0 20 21 1 0 20 47 1 0 20 48 1 0 21 22 1 0 21 49 1 0 21 50 1 0 22 23 1 0 22 29 1 0 22 24 1 0 24 25 1 0 24 31 1 0 25 26 1 0 25 51 1 0 25 52 1 0 26 27 1 0 26 53 1 0 26 54 1 0 27 28 1 0 27 29 1 0 27 30 1 0 29 55 1 0 29 56 1 0 30 57 1 0 31 58 1 0 31 59 1 0 31 60 1 0 32 61 1 0 32 62 1 0 32 63 1 0 33 39 1 0 33 34 2 0 34 35 1 0 34 64 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 2 0 38 65 1 0 39 66 1 0 M END > Phyto_00189 > Cinobufagin $$$$ Phyto_00190 SciTegic07211614013D 41 43 0 0 0 0 999 V2000 -4.1040 3.1136 0.0473 C 0 0 -4.9925 1.9947 0.0686 O 0 0 -4.4278 0.7575 0.0573 C 0 0 -5.2362 -0.3778 0.0772 C 0 0 -4.6632 -1.6421 0.0662 C 0 0 -3.2925 -1.7807 0.0302 C 0 0 -2.4758 -0.6468 0.0154 C 0 0 -3.0528 0.6261 0.0265 C 0 0 -1.0084 -0.7930 -0.0180 C 0 0 -0.4758 -2.0448 -0.0281 C 0 0 0.9293 -2.2050 -0.0660 C 0 0 1.4411 -3.3130 -0.0756 O 0 0 1.7506 -0.9826 -0.0928 C 0 0 3.1482 -1.0476 -0.1303 C 0 0 3.8851 0.1259 -0.1551 C 0 0 3.2357 1.3587 -0.1413 C 0 0 1.8519 1.4270 -0.1042 C 0 0 1.0993 0.2634 -0.0794 C 0 0 -0.2498 0.3141 -0.0427 O 0 0 3.9656 2.5041 -0.1648 O 0 0 3.2410 3.7356 -0.1494 C 0 0 5.2451 0.0741 -0.1921 O 0 0 5.9279 0.0535 1.0631 C 0 0 3.7774 -2.2513 -0.1434 O 0 0 -6.5880 -0.2467 0.1070 O 0 0 -4.6826 4.0373 0.0593 H 0 0 -3.4558 3.0796 0.9230 H 0 0 -3.4959 3.0776 -0.8566 H 0 0 -5.2932 -2.5192 0.0817 H 0 0 -2.8495 -2.7656 0.0172 H 0 0 -2.4253 1.5050 0.0113 H 0 0 -1.1213 -2.9104 -0.0076 H 0 0 1.3594 2.3881 -0.0941 H 0 0 2.6381 3.7911 0.7570 H 0 0 3.9420 4.5700 -0.1712 H 0 0 2.5900 3.7851 -1.0223 H 0 0 7.0034 0.0119 0.8909 H 0 0 5.6843 0.9557 1.6241 H 0 0 5.6168 -0.8229 1.6316 H 0 0 3.9358 -2.6028 -1.0302 H 0 0 -6.9990 -0.2102 -0.7675 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 2 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 2 0 7 9 1 0 8 31 1 0 9 19 1 0 9 10 2 0 10 11 1 0 10 32 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 2 0 15 22 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 33 1 0 18 19 1 0 20 21 1 0 21 34 1 0 21 35 1 0 21 36 1 0 22 23 1 0 23 37 1 0 23 38 1 0 23 39 1 0 24 40 1 0 25 41 1 0 M END > Phyto_00190 > Cirsilineol $$$$ Phyto_00191 SciTegic07211614013D 27 26 0 0 0 0 999 V2000 -2.6300 1.6668 -0.4765 C 0 0 -3.1448 0.3178 -0.0450 C 0 0 -2.3287 -0.7049 0.0187 C 0 0 -0.9080 -0.5665 -0.4645 C 0 0 0.0540 -0.8902 0.6803 C 0 0 1.4746 -0.7518 0.1970 C 0 0 2.1344 0.3932 0.3836 C 0 0 3.5112 0.5295 -0.0908 C 0 0 4.1110 1.5705 0.0788 O 0 0 2.1482 -1.9043 -0.5024 C 0 0 -4.5984 0.1454 0.3133 C 0 0 -2.6331 1.7257 -1.5649 H 0 0 -3.2715 2.4480 -0.0685 H 0 0 -1.6131 1.8025 -0.1082 H 0 0 -2.6740 -1.6473 0.4176 H 0 0 -0.7377 0.4550 -0.8044 H 0 0 -0.7361 -1.2574 -1.2899 H 0 0 -0.1163 -1.9118 1.0201 H 0 0 -0.1180 -0.1994 1.5057 H 0 0 1.6517 1.2190 0.8849 H 0 0 3.9939 -0.2964 -0.5921 H 0 0 2.6563 -2.5285 0.2326 H 0 0 1.4001 -2.4976 -1.0281 H 0 0 2.8755 -1.5201 -1.2177 H 0 0 -4.7352 0.3352 1.3778 H 0 0 -5.2003 0.8492 -0.2616 H 0 0 -4.9111 -0.8730 0.0827 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 2 0 6 10 1 0 7 8 1 0 7 20 1 0 8 9 2 0 8 21 1 0 10 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 11 27 1 0 M END > Phyto_00191 > Citral $$$$ Phyto_00192 SciTegic07211614013D 29 28 0 0 0 0 999 V2000 -1.4151 1.3945 0.0537 C 0 0 -1.4218 -0.0945 0.4053 C 0 0 -0.1054 -0.7309 -0.0454 C 0 0 1.0517 -0.1309 0.7558 C 0 0 2.3483 -0.7577 0.3119 C 0 0 3.3367 -0.0001 -0.0945 C 0 0 3.1772 1.4982 -0.1180 C 0 0 4.6333 -0.6269 -0.5385 C 0 0 -2.5898 -0.7811 -0.3053 C 0 0 -3.8909 -0.2396 0.2285 C 0 0 -4.7076 0.2257 -0.5297 O 0 0 -2.3529 1.8479 0.3748 H 0 0 -0.5830 1.8837 0.5600 H 0 0 -1.3047 1.5128 -1.0242 H 0 0 -1.5322 -0.2128 1.4833 H 0 0 -0.1453 -1.8069 0.1240 H 0 0 0.0478 -0.5356 -1.1068 H 0 0 1.0916 0.9451 0.5864 H 0 0 0.8985 -0.3262 1.8172 H 0 0 2.4626 -1.8315 0.3287 H 0 0 2.9674 1.8571 0.8896 H 0 0 4.0969 1.9558 -0.4825 H 0 0 2.3520 1.7655 -0.7781 H 0 0 4.5906 -0.8309 -1.6083 H 0 0 5.4568 0.0565 -0.3315 H 0 0 4.7902 -1.5596 0.0033 H 0 0 -2.5429 -1.8554 -0.1268 H 0 0 -2.5279 -0.5877 -1.3763 H 0 0 -4.0948 -0.2718 1.2886 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 3 1 0 2 9 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 8 1 0 7 21 1 0 7 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 10 1 0 9 27 1 0 9 28 1 0 10 11 2 0 10 29 1 0 M END > Phyto_00192 > Citronellal $$$$ Phyto_00193 SciTegic07211614013D 31 30 0 0 0 0 999 V2000 -1.5816 -1.8089 0.1145 C 0 0 -1.3079 -0.3061 0.2015 C 0 0 -0.0221 0.0230 -0.5596 C 0 0 1.1665 -0.6457 0.1341 C 0 0 2.4330 -0.3216 -0.6155 C 0 0 3.4444 0.2246 0.0128 C 0 0 3.3414 0.5288 1.4851 C 0 0 4.7109 0.5488 -0.7368 C 0 0 -2.4776 0.4619 -0.4173 C 0 0 -3.7383 0.2311 0.4182 C 0 0 -4.8307 0.9485 -0.1597 O 0 0 -1.6938 -2.0979 -0.9305 H 0 0 -0.7483 -2.3561 0.5554 H 0 0 -2.4977 -2.0434 0.6567 H 0 0 -1.1957 -0.0171 1.2465 H 0 0 -0.1006 -0.3460 -1.5822 H 0 0 0.1258 1.1028 -0.5733 H 0 0 1.2450 -0.2767 1.1567 H 0 0 1.0186 -1.7255 0.1478 H 0 0 2.5068 -0.5396 -1.6707 H 0 0 3.1574 -0.3942 2.0349 H 0 0 4.2734 0.9772 1.8296 H 0 0 2.5191 1.2236 1.6560 H 0 0 4.6478 1.5610 -1.1363 H 0 0 5.5622 0.4779 -0.0597 H 0 0 4.8389 -0.1581 -1.5567 H 0 0 -2.6463 0.1091 -1.4347 H 0 0 -2.2439 1.5265 -0.4360 H 0 0 -3.5696 0.5840 1.4356 H 0 0 -3.9719 -0.8334 0.4369 H 0 0 -5.6647 0.8478 0.3192 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 3 1 0 2 9 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 8 1 0 7 21 1 0 7 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 10 1 0 9 27 1 0 9 28 1 0 10 11 1 0 10 29 1 0 10 30 1 0 11 31 1 0 M END > Phyto_00193 > Citronellol $$$$ Phyto_00194 SciTegic07211614013D 36 35 0 0 0 0 999 V2000 -0.0503 1.8352 0.8067 C 0 0 0.1109 0.4760 0.1228 C 0 0 1.4008 -0.1889 0.6074 C 0 0 2.6039 0.6390 0.1512 C 0 0 3.8744 -0.0160 0.6285 C 0 0 4.8177 -0.3181 -0.2289 C 0 0 4.6848 0.0952 -1.6720 C 0 0 6.0356 -1.0791 0.2279 C 0 0 -1.0837 -0.4146 0.4702 C 0 0 -2.3588 0.1882 -0.1228 C 0 0 -3.4925 -0.6570 0.2069 O 0 0 -4.6953 -0.2658 -0.2424 C 0 0 -4.7975 0.7493 -0.8897 O 0 0 -5.9182 -1.0926 0.0606 C 0 0 0.8007 2.4697 0.5592 H 0 0 -0.9693 2.3089 0.4615 H 0 0 -0.0972 1.6952 1.8867 H 0 0 0.1578 0.6160 -0.9572 H 0 0 1.3923 -0.2483 1.6957 H 0 0 1.4712 -1.1931 0.1893 H 0 0 2.6124 0.6984 -0.9371 H 0 0 2.5335 1.6431 0.5694 H 0 0 4.0073 -0.2363 1.6774 H 0 0 4.5304 1.1727 -1.7285 H 0 0 5.5941 -0.1703 -2.2111 H 0 0 3.8338 -0.4178 -2.1200 H 0 0 5.8541 -2.1492 0.1278 H 0 0 6.8915 -0.7967 -0.3851 H 0 0 6.2421 -0.8416 1.2715 H 0 0 -0.9265 -1.4108 0.0569 H 0 0 -1.1835 -0.4823 1.5535 H 0 0 -2.5160 1.1845 0.2906 H 0 0 -2.2590 0.2559 -1.2061 H 0 0 -6.0507 -1.1634 1.1402 H 0 0 -6.7950 -0.6206 -0.3829 H 0 0 -5.7936 -2.0920 -0.3565 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 9 1 0 2 18 1 0 3 4 1 0 3 19 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 2 0 5 23 1 0 6 7 1 0 6 8 1 0 7 24 1 0 7 25 1 0 7 26 1 0 8 27 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 32 1 0 10 33 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 34 1 0 14 35 1 0 14 36 1 0 M END > Phyto_00194 > Citronellyl acetate $$$$ Phyto_00195 SciTegic07211614013D 25 26 0 0 0 0 999 V2000 -2.7529 -3.0345 -0.0012 C 0 0 -2.9319 -1.6167 -0.0005 O 0 0 -1.8091 -0.8538 -0.0008 C 0 0 -1.9179 0.5328 -0.0001 C 0 0 -0.7829 1.3195 0.0001 C 0 0 0.4845 0.7105 -0.0003 C 0 0 1.6654 1.4960 0.0004 C 0 0 2.8699 0.8679 0.0003 C 0 0 2.9275 -0.5400 -0.0005 C 0 0 4.0115 -1.0957 -0.0001 O 0 0 1.8051 -1.2795 -0.0011 O 0 0 0.5874 -0.6931 -0.0011 C 0 0 -0.5638 -1.4639 0.0041 C 0 0 -0.8901 2.6723 0.0003 O 0 0 -2.2107 3.2184 0.0003 C 0 0 -2.1971 -3.3310 0.8883 H 0 0 -2.1981 -3.3302 -0.8916 H 0 0 -3.7270 -3.5236 -0.0009 H 0 0 -2.8936 0.9959 0.0006 H 0 0 1.6080 2.5745 0.0014 H 0 0 3.7818 1.4466 0.0005 H 0 0 -0.4912 -2.5414 0.0076 H 0 0 -2.7429 2.8823 0.8902 H 0 0 -2.1537 4.3069 0.0005 H 0 0 -2.7427 2.8826 -0.8898 H 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 3 13 1 0 3 4 2 0 4 5 1 0 4 19 1 0 5 6 2 0 5 14 1 0 6 12 1 0 6 7 1 0 7 8 2 0 7 20 1 0 8 9 1 0 8 21 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 22 1 0 14 15 1 0 15 23 1 0 15 24 1 0 15 25 1 0 M END > Phyto_00195 > Citropten $$$$ Phyto_00196 SciTegic07211614013D 36 38 0 0 0 0 999 V2000 5.9284 -1.6754 0.2826 C 0 0 5.3145 -0.4382 -0.0842 O 0 0 3.9650 -0.3517 0.0609 C 0 0 3.3035 0.8255 -0.2785 C 0 0 1.9306 0.9141 -0.1316 C 0 0 1.2122 -0.1784 0.3507 C 0 0 1.8803 -1.3525 0.6939 C 0 0 3.2501 -1.4359 0.5460 C 0 0 -0.2606 -0.0900 0.5035 C 0 0 -0.8206 0.7721 1.3915 C 0 0 -2.1368 0.8741 1.5763 O 0 0 -3.0101 0.3660 0.6867 C 0 0 -2.5865 -0.5608 -0.2821 C 0 0 -1.1599 -0.9318 -0.3089 C 0 0 -0.7500 -1.8779 -0.9592 O 0 0 -3.4939 -1.0978 -1.1949 C 0 0 -4.8041 -0.7140 -1.1522 C 0 0 -5.2344 0.2098 -0.2018 C 0 0 -4.3459 0.7479 0.7129 C 0 0 -6.5384 0.5860 -0.1729 O 0 0 4.0067 1.8881 -0.7538 O 0 0 3.2633 3.0636 -1.0819 C 0 0 5.5162 -2.4801 -0.3263 H 0 0 7.0040 -1.6100 0.1184 H 0 0 5.7333 -1.8798 1.3353 H 0 0 1.4161 1.8266 -0.3944 H 0 0 1.3255 -2.1987 1.0713 H 0 0 3.7659 -2.3478 0.8084 H 0 0 -0.1686 1.4051 1.9751 H 0 0 -3.1622 -1.8143 -1.9318 H 0 0 -5.5091 -1.1277 -1.8580 H 0 0 -4.6901 1.4629 1.4455 H 0 0 -7.0940 0.0356 0.3958 H 0 0 2.7478 3.4274 -0.1931 H 0 0 3.9430 3.8329 -1.4482 H 0 0 2.5319 2.8270 -1.8548 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 5 26 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 27 1 0 8 28 1 0 9 14 1 0 9 10 2 0 10 11 1 0 10 29 1 0 11 12 1 0 12 19 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 2 0 16 30 1 0 17 18 1 0 17 31 1 0 18 19 2 0 18 20 1 0 19 32 1 0 20 33 1 0 21 22 1 0 22 34 1 0 22 35 1 0 22 36 1 0 M END > Phyto_00196 > Cladrin $$$$ Phyto_00197 SciTegic07211614013D 53 54 0 0 0 0 999 V2000 2.0982 -3.0463 -0.2312 C 0 0 1.7240 -1.8835 -1.1146 C 0 0 2.6493 -1.2389 -1.7814 C 0 0 4.1137 -1.5686 -1.6206 C 0 0 4.7818 -0.4542 -0.7879 C 0 0 3.6975 0.1065 0.1108 C 0 0 2.8387 0.9415 -0.4047 C 0 0 1.5956 1.3856 0.2922 C 0 0 2 0 0 0 1.4974 0.9652 1.2892 H 0 0 0.3940 0.9262 -0.5640 C 0 0 1 0 0 0 0.6879 0.9257 -1.6195 H 0 0 -0.0858 -0.4522 -0.1433 C 0 0 2 0 0 0 0.3927 -0.7331 0.7949 H 0 0 0.2791 -1.4722 -1.2300 C 0 0 -1.5265 -0.4299 0.0354 O 0 0 -2.0562 -1.3613 0.8534 C 0 0 -1.3275 -2.1115 1.4724 O 0 0 -3.5147 -1.4695 0.9965 C 0 0 -4.0420 -2.4692 1.6991 C 0 0 -4.4134 -0.4484 0.3478 C 0 0 2 0 0 0 -5.4506 -0.6599 0.6076 H 0 0 -4.2449 -0.5127 -1.1715 C 0 0 -5.1796 0.3721 -1.7924 O 0 0 -4.0630 0.8573 0.8110 O 0 0 -0.6296 2.0333 -0.3392 C 0 0 -1.9462 1.9843 -0.5265 C 0 0 0.1830 3.1750 0.1365 C 0 0 -0.2598 4.2967 0.2874 O 0 0 1.4670 2.8413 0.3851 O 0 0 3.6680 -0.2981 1.5598 C 0 0 4.9136 0.0385 2.1738 O 0 0 2.8575 -2.7297 0.4839 H 0 0 1.2155 -3.3933 0.3058 H 0 0 2.4922 -3.8565 -0.8447 H 0 0 2.3587 -0.4305 -2.4422 H 0 0 4.2193 -2.5234 -1.1055 H 0 0 4.5851 -1.6282 -2.6016 H 0 0 5.5902 -0.8693 -0.1860 H 0 0 5.1649 0.3265 -1.4451 H 0 0 3.0523 1.3311 -1.4028 H 0 0 0.1106 -1.0270 -2.2105 H 0 0 -0.3537 -2.3533 -1.1239 H 0 0 -5.1139 -2.5487 1.8043 H 0 0 -3.3980 -3.2010 2.1641 H 0 0 -3.2307 -0.2148 -1.4376 H 0 0 -4.4260 -1.5314 -1.5144 H 0 0 -5.1294 0.3829 -2.7580 H 0 0 -3.1137 1.0404 0.7903 H 0 0 -2.4097 1.0701 -0.8668 H 0 0 -2.5513 2.8589 -0.3383 H 0 0 2.8590 0.2273 2.0673 H 0 0 3.5054 -1.3734 1.6335 H 0 0 4.9658 -0.1944 3.1109 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 14 1 0 2 3 2 0 3 4 1 0 3 35 1 0 4 5 1 0 4 36 1 0 4 37 1 0 5 6 1 0 5 38 1 0 5 39 1 0 6 7 2 0 6 30 1 0 7 8 1 0 7 40 1 0 8 9 1 0 8 29 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 25 1 0 12 13 1 0 12 14 1 0 12 15 1 0 14 41 1 0 14 42 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 18 20 1 0 19 43 1 0 19 44 1 0 20 21 1 0 20 22 1 0 20 24 1 0 22 23 1 0 22 45 1 0 22 46 1 0 23 47 1 0 24 48 1 0 25 26 2 0 25 27 1 0 26 49 1 0 26 50 1 0 27 28 2 0 27 29 1 0 30 31 1 0 30 51 1 0 30 52 1 0 31 53 1 0 M END > Phyto_00197 > Cnicin $$$$ Phyto_00198 SciTegic07211614013D 54 56 0 0 0 0 999 V2000 2.8586 4.1676 1.9026 C 0 0 1.8495 3.1482 1.4406 C 0 0 1.2446 2.4819 2.2537 O 0 0 1.6191 2.9770 0.1237 N 0 0 0.6381 1.9859 -0.3255 C 0 0 1 0 0 0 -0.1753 1.9373 0.3985 H 0 0 0.0797 2.4155 -1.6663 C 0 0 -0.6614 1.2667 -2.3459 C 0 0 -1.5401 0.5636 -1.3432 C 0 0 -2.9035 0.7691 -1.3529 C 0 0 -3.7130 0.1112 -0.4350 C 0 0 -3.1559 -0.7570 0.4971 C 0 0 -1.7827 -0.9655 0.5157 C 0 0 -0.9733 -0.2976 -0.4079 C 0 0 0.5049 -0.5108 -0.3840 C 0 0 0.9412 -1.8098 -0.3520 C 0 0 2.1701 -2.3604 -0.3745 C 0 0 3.3782 -1.7422 -0.4630 C 0 0 3.5786 -0.3686 -0.5417 C 0 0 4.7407 -0.0082 -0.6742 O 0 0 2.6498 0.6321 -0.4907 C 0 0 1.3078 0.6296 -0.4087 C 0 0 4.4798 -2.5318 -0.4756 O 0 0 4.2677 -3.9426 -0.3945 C 0 0 -1.2306 -1.8123 1.4239 O 0 0 -0.9328 -1.2752 2.7142 C 0 0 -3.9551 -1.4022 1.3900 O 0 0 -4.4747 -2.6735 0.9951 C 0 0 -5.0563 0.3179 -0.4481 O 0 0 -5.5640 1.2225 -1.4310 C 0 0 2.3638 5.1276 2.0503 H 0 0 3.3025 3.8393 2.8425 H 0 0 3.6393 4.2733 1.1494 H 0 0 2.1028 3.5098 -0.5266 H 0 0 -0.6091 3.2470 -1.5171 H 0 0 0.8991 2.7405 -2.3075 H 0 0 -1.2774 1.6606 -3.1544 H 0 0 0.0612 0.5592 -2.7524 H 0 0 -3.3426 1.4422 -2.0744 H 0 0 0.1422 -2.5344 -0.2978 H 0 0 2.2004 -3.4380 -0.3092 H 0 0 3.0792 1.6226 -0.5221 H 0 0 5.2289 -4.4563 -0.4142 H 0 0 3.7484 -4.1792 0.5342 H 0 0 3.6641 -4.2686 -1.2415 H 0 0 -0.4200 -2.0288 3.3119 H 0 0 -0.2918 -0.4005 2.6046 H 0 0 -1.8594 -0.9867 3.2104 H 0 0 -3.6520 -3.3307 0.7133 H 0 0 -5.0244 -3.1154 1.8262 H 0 0 -5.1441 -2.5442 0.1446 H 0 0 -6.6470 1.2964 -1.3318 H 0 0 -5.1178 2.2061 -1.2845 H 0 0 -5.3145 0.8549 -2.4263 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 34 1 0 5 6 1 0 5 22 1 0 5 7 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 37 1 0 8 38 1 0 9 14 1 0 9 10 2 0 10 11 1 0 10 39 1 0 11 12 2 0 11 29 1 0 12 13 1 0 12 27 1 0 13 14 2 0 13 25 1 0 14 15 1 0 15 22 1 0 15 16 2 0 16 17 1 0 16 40 1 0 17 18 2 0 17 41 1 0 18 19 1 0 18 23 1 0 19 20 2 0 19 21 1 0 21 22 2 0 21 42 1 0 23 24 1 0 24 43 1 0 24 44 1 0 24 45 1 0 25 26 1 0 26 46 1 0 26 47 1 0 26 48 1 0 27 28 1 0 28 49 1 0 28 50 1 0 28 51 1 0 29 30 1 0 30 52 1 0 30 53 1 0 30 54 1 0 M END > Phyto_00198 > Colchicine $$$$ Phyto_00199 SciTegic07211614013D 44 46 0 0 0 0 999 V2000 -6.1896 -1.2838 0.2166 C 0 0 -5.1614 -1.7671 1.2066 C 0 0 -3.9080 -1.3258 1.1332 C 0 0 -2.8797 -1.8091 2.1232 C 0 0 -3.5267 -0.3672 0.0867 C 0 0 -4.3559 0.0226 -0.7117 O 0 0 -2.2571 0.0798 0.0124 O 0 0 -1.9521 1.0252 -1.0466 C 0 0 -2.8189 2.2750 -0.8798 C 0 0 -2.2414 0.3814 -2.4041 C 0 0 -0.4747 1.4156 -0.9718 C 0 0 2 0 0 0 -0.2371 2.1689 -1.7230 H 0 0 0.4302 0.1718 -1.1373 C 0 0 1.5726 0.4890 -0.1918 C 0 0 1.1465 1.5201 0.6322 C 0 0 -0.1332 1.8829 0.3440 O 0 0 2.0193 2.0303 1.6011 C 0 0 3.2746 1.5213 1.7463 C 0 0 3.7046 0.4714 0.9274 C 0 0 2.8411 -0.0447 -0.0578 C 0 0 3.2596 -1.0513 -0.8549 O 0 0 4.4883 -1.5773 -0.7335 C 0 0 4.8205 -2.4855 -1.4740 O 0 0 5.4049 -1.1057 0.2285 C 0 0 5.0484 -0.0931 1.0612 C 0 0 -6.2868 -0.2009 0.2932 H 0 0 -5.8754 -1.5499 -0.7927 H 0 0 -7.1503 -1.7511 0.4331 H 0 0 -5.4416 -2.4717 1.9757 H 0 0 -2.8694 -1.1468 2.9888 H 0 0 -3.1303 -2.8207 2.4427 H 0 0 -1.8958 -1.8095 1.6542 H 0 0 -2.5900 2.9847 -1.6748 H 0 0 -3.8715 1.9968 -0.9331 H 0 0 -2.6128 2.7337 0.0872 H 0 0 -1.6239 -0.5090 -2.5229 H 0 0 -3.2940 0.1032 -2.4573 H 0 0 -2.0125 1.0911 -3.1990 H 0 0 0.7869 0.0830 -2.1635 H 0 0 -0.0913 -0.7341 -0.8283 H 0 0 1.6932 2.8368 2.2411 H 0 0 3.9371 1.9258 2.4973 H 0 0 6.3872 -1.5483 0.3035 H 0 0 5.7362 0.2821 1.8045 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 2 0 2 29 1 0 3 4 1 0 3 5 1 0 4 30 1 0 4 31 1 0 4 32 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 9 33 1 0 9 34 1 0 9 35 1 0 10 36 1 0 10 37 1 0 10 38 1 0 11 12 1 0 11 16 1 0 11 13 1 0 13 14 1 0 13 39 1 0 13 40 1 0 14 20 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 17 41 1 0 18 19 1 0 18 42 1 0 19 25 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 24 43 1 0 25 44 1 0 M END > Phyto_00199 > Columbianadin $$$$ Phyto_00200 SciTegic07211614013D 48 52 0 0 0 0 999 V2000 -2.3521 -0.6482 -2.2607 C 0 0 -2.0905 -0.4489 -0.7664 C 0 0 1 0 0 0 -1.9282 -1.8175 -0.1312 C 0 0 -0.4959 -2.3299 -0.1934 C 0 0 0.4065 -1.3171 0.5188 C 0 0 1 0 0 0 0.0115 -1.1077 1.5129 H 0 0 1.8032 -1.8769 0.6335 C 0 0 2.2427 -2.2258 1.7035 O 0 0 2.5503 -1.9788 -0.4853 O 0 0 2.6221 -0.7726 -1.2976 C 0 0 1 0 0 0 3.1573 -0.9870 -2.2227 H 0 0 1.2010 -0.3071 -1.6239 C 0 0 0.4348 -0.0442 -0.3240 C 0 0 1 0 0 0 -0.9312 0.4913 -0.6078 C 0 0 2 0 0 0 -0.8194 0.9169 -1.6051 H 0 0 -1.3022 1.7130 0.2356 C 0 0 1 0 0 0 -0.4523 2.3786 0.3862 H 0 0 -2.4393 2.3969 -0.5261 C 0 0 -3.4886 1.6029 -0.7335 C 0 0 -3.3442 0.2082 -0.1348 C 0 0 2 0 0 0 -2.9664 0.4482 1.3291 C 0 0 -3.5873 -0.0219 2.2529 O 0 0 -1.8720 1.2366 1.4999 O 0 0 -4.5219 -0.5850 -0.2961 O 0 0 1.2090 1.0215 0.4544 C 0 0 3.3460 0.3069 -0.5348 C 0 0 3.4871 1.5925 -0.9043 C 0 0 4.1927 2.2315 0.0431 O 0 0 4.5166 1.3676 1.0191 C 0 0 4.0125 0.1611 0.7035 C 0 0 -1.4641 -1.0693 -2.7320 H 0 0 -3.1923 -1.3295 -2.3947 H 0 0 -2.5863 0.3123 -2.7198 H 0 0 -2.2359 -1.7593 0.9128 H 0 0 -2.5774 -2.5243 -0.6481 H 0 0 -0.4292 -3.2966 0.3059 H 0 0 -0.1864 -2.4314 -1.2336 H 0 0 1.2454 0.6103 -2.2109 H 0 0 0.6885 -1.0800 -2.1968 H 0 0 -2.3955 3.4222 -0.8626 H 0 0 -4.3655 1.9196 -1.2785 H 0 0 -5.3163 -0.1927 0.0913 H 0 0 0.5665 1.4469 1.2253 H 0 0 2.0836 0.5674 0.9202 H 0 0 1.5285 1.8093 -0.2278 H 0 0 3.0970 2.0363 -1.8084 H 0 0 5.0857 1.6019 1.9067 H 0 0 4.0996 -0.7449 1.2849 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 14 1 0 2 20 1 0 2 3 1 0 3 4 1 0 3 34 1 0 3 35 1 0 4 5 1 0 4 36 1 0 4 37 1 0 5 6 1 0 5 13 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 26 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 25 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 23 1 0 16 18 1 0 18 19 2 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 24 1 0 21 22 2 0 21 23 1 0 24 42 1 0 25 43 1 0 25 44 1 0 25 45 1 0 26 30 1 0 26 27 2 0 27 28 1 0 27 46 1 0 28 29 1 0 29 30 2 0 29 47 1 0 30 48 1 0 M END > Phyto_00200 > Columbin $$$$ Phyto_00201 SciTegic07211614013D 46 49 0 0 0 0 999 V2000 5.2416 2.6192 0.4632 C 0 0 3.9544 3.0999 0.0706 O 0 0 2.9684 2.1749 -0.0762 C 0 0 1.6893 2.5700 -0.4565 C 0 0 0.6922 1.6213 -0.5919 C 0 0 0.9599 0.2787 -0.3622 C 0 0 -0.1907 -0.6967 -0.5200 C 0 0 1 0 0 0 -0.3506 -0.9111 -1.5767 H 0 0 0.1791 -1.9732 0.2132 C 0 0 1 0 0 0 0.2388 -1.8189 1.2906 H 0 0 -0.6601 -3.2063 -0.1567 C 0 0 0.2789 -4.3185 0.0482 O 0 0 1.5591 -3.8889 -0.0449 C 0 0 2.5463 -4.5643 0.1259 O 0 0 1.5424 -2.4308 -0.3969 C 0 0 2 0 0 0 1.5379 -2.3019 -1.4793 H 0 0 2.6052 -1.5637 0.2466 C 0 0 2.2300 -0.1139 0.0052 C 0 0 3.2310 0.8363 0.1521 C 0 0 -1.4432 -0.1094 0.0778 C 0 0 -2.5569 0.0931 -0.7159 C 0 0 -3.7093 0.6330 -0.1677 C 0 0 -3.7423 0.9702 1.1819 C 0 0 -2.6225 0.7646 1.9718 C 0 0 -1.4778 0.2204 1.4200 C 0 0 -4.8711 1.5000 1.7246 O 0 0 -4.8058 0.8325 -0.9470 O 0 0 -4.6997 0.4625 -2.3232 C 0 0 1.4200 3.8827 -0.6883 O 0 0 5.6095 1.9149 -0.2829 H 0 0 5.9335 3.4576 0.5436 H 0 0 5.1637 2.1186 1.4283 H 0 0 -0.3018 1.9270 -0.8831 H 0 0 -1.5199 -3.3005 0.5065 H 0 0 -0.9786 -3.1576 -1.1980 H 0 0 3.5754 -1.7738 -0.2037 H 0 0 2.6441 -1.7615 1.3178 H 0 0 4.2232 0.5279 0.4468 H 0 0 -2.5285 -0.1691 -1.7631 H 0 0 -2.6455 1.0255 3.0196 H 0 0 -0.6073 0.0562 2.0377 H 0 0 -5.4846 0.8410 2.0775 H 0 0 -5.6416 0.6732 -2.8297 H 0 0 -3.8991 1.0342 -2.7924 H 0 0 -4.4776 -0.6021 -2.3971 H 0 0 1.5622 4.1576 -1.6044 H 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 3 1 0 3 19 1 0 3 4 2 0 4 5 1 0 4 29 1 0 5 6 2 0 5 33 1 0 6 18 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 20 1 0 9 10 1 0 9 15 1 0 9 11 1 0 11 12 1 0 11 34 1 0 11 35 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 36 1 0 17 37 1 0 18 19 2 0 19 38 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 39 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 26 1 0 24 25 2 0 24 40 1 0 25 41 1 0 26 42 1 0 27 28 1 0 28 43 1 0 28 44 1 0 28 45 1 0 29 46 1 0 M END > Phyto_00201 > (-)-a-Conidendrin $$$$ Phyto_00202 SciTegic07211614013D 26 26 0 0 0 0 999 V2000 3.8599 0.0308 0.1373 C 0 0 2.4511 0.3857 -0.3425 C 0 0 1.4532 -0.6365 0.2054 C 0 0 0.0444 -0.2816 -0.2744 C 0 0 1 0 0 0 0.0388 -0.2089 -1.3619 H 0 0 -0.9348 -1.3711 0.1689 C 0 0 -2.3462 -1.0018 -0.2960 C 0 0 -2.7238 0.3653 0.2810 C 0 0 -1.6929 1.4049 -0.1646 C 0 0 -0.3596 1.0062 0.3041 N 0 0 4.5709 0.7590 -0.2531 H 0 0 3.8870 0.0446 1.2268 H 0 0 4.1257 -0.9641 -0.2201 H 0 0 2.4241 0.3718 -1.4321 H 0 0 2.1854 1.3805 0.0149 H 0 0 1.4802 -0.6226 1.2950 H 0 0 1.7189 -1.6314 -0.1520 H 0 0 -0.9195 -1.4538 1.2556 H 0 0 -0.6436 -2.3238 -0.2733 H 0 0 -3.0535 -1.7532 0.0549 H 0 0 -2.3711 -0.9571 -1.3848 H 0 0 -3.7108 0.6531 -0.0810 H 0 0 -2.7374 0.3097 1.3695 H 0 0 -1.6902 1.4704 -1.2527 H 0 0 -1.9513 2.3764 0.2568 H 0 0 0.3228 1.7222 0.1047 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 10 1 0 4 6 1 0 6 7 1 0 6 18 1 0 6 19 1 0 7 8 1 0 7 20 1 0 7 21 1 0 8 9 1 0 8 22 1 0 8 23 1 0 9 10 1 0 9 24 1 0 9 25 1 0 10 26 1 0 M END > Phyto_00202 > Coniine $$$$ Phyto_00203 SciTegic07211614013D 81 86 0 0 0 0 999 V2000 -6.3548 3.2157 -0.2868 C 0 0 -5.7924 1.8108 -0.0613 C 0 0 1 0 0 0 -5.0417 1.8420 0.7284 H 0 0 -6.9259 0.8669 0.3489 C 0 0 1 0 0 0 -7.6963 0.8663 -0.4222 H 0 0 -6.3659 -0.5492 0.5142 C 0 0 2 0 0 0 -5.6313 -0.5606 1.3193 H 0 0 -5.6974 -0.9782 -0.7955 C 0 0 2 0 0 0 -5.2478 -1.9631 -0.6695 H 0 0 -4.6114 0.0369 -1.1615 C 0 0 1 0 0 0 -4.1612 -0.2402 -2.1147 H 0 0 -5.1938 1.3374 -1.2695 O 0 0 -3.6070 0.0474 -0.1451 O 0 0 -2.4300 0.7765 -0.4987 C 0 0 1 0 0 0 -2.7011 1.6154 -1.1397 H 0 0 -1.7549 1.3014 0.7700 C 0 0 -1.3733 0.1240 1.6694 C 0 0 -0.4077 -0.7972 0.9213 C 0 0 2 0 0 0 0.8509 -0.0145 0.5401 C 0 0 1 0 0 0 0.5799 0.8281 -0.0961 H 0 0 1.5148 0.4884 1.8071 C 0 0 2.7134 1.3431 1.4038 C 0 0 3.7450 0.5064 0.6435 C 0 0 2 0 0 0 4.7291 1.4954 -0.0233 C 0 0 2 0 0 0 4.7887 2.4095 0.5675 H 0 0 4.1436 1.8019 -1.4144 C 0 0 2.8649 0.9443 -1.5542 C 0 0 3.0926 -0.2048 -0.5546 C 0 0 2 0 0 0 1.8170 -0.9326 -0.2070 C 0 0 2 0 0 0 2.0623 -1.7775 0.4364 H 0 0 1.1419 -1.4631 -1.4740 C 0 0 -0.1172 -2.2445 -1.0937 C 0 0 -1.0834 -1.3227 -0.3469 C 0 0 2 0 0 0 -1.4644 -0.1453 -1.2464 C 0 0 -2.2599 -2.0523 0.0075 O 0 0 4.0251 -1.1325 -1.1128 O 0 0 6.0973 0.8791 -0.1619 C 0 0 7.2167 1.2956 0.4246 C 0 0 8.3283 0.4255 0.0317 C 0 0 9.4781 0.5511 0.4050 O 0 0 7.8876 -0.5339 -0.8035 O 0 0 6.4581 -0.3332 -0.9881 C 0 0 4.4823 -0.4786 1.5529 C 0 0 -0.0308 -1.9565 1.8074 C 0 0 1.1255 -2.1386 2.1042 O 0 0 -6.6753 -1.0293 -1.8364 O 0 0 -7.4301 -1.4507 0.8254 O 0 0 -7.4881 1.3057 1.5872 O 0 0 -7.1058 3.1840 -1.0762 H 0 0 -6.8113 3.5766 0.6348 H 0 0 -5.5478 3.8873 -0.5798 H 0 0 -0.8575 1.8583 0.5002 H 0 0 -2.4431 1.9576 1.3029 H 0 0 -0.8921 0.4981 2.5730 H 0 0 -2.2707 -0.4326 1.9395 H 0 0 1.8525 -0.3546 2.4100 H 0 0 0.8106 1.0923 2.3794 H 0 0 3.1767 1.7567 2.2996 H 0 0 2.3737 2.1596 0.7667 H 0 0 4.8610 1.5316 -2.1893 H 0 0 3.8936 2.8602 -1.4902 H 0 0 2.7711 0.5575 -2.5689 H 0 0 1.9828 1.5228 -1.2797 H 0 0 1.8308 -2.1204 -2.0045 H 0 0 0.8697 -0.6268 -2.1178 H 0 0 0.1552 -3.0822 -0.4517 H 0 0 -0.5983 -2.6202 -1.9967 H 0 0 -1.9456 -0.5194 -2.1501 H 0 0 -0.5668 0.4109 -1.5165 H 0 0 -2.7404 -2.4155 -0.7490 H 0 0 3.7088 -1.5753 -1.9121 H 0 0 7.2939 2.1441 1.0882 H 0 0 5.9060 -1.2049 -0.6366 H 0 0 6.2399 -0.1491 -2.0401 H 0 0 5.1811 -1.0680 0.9592 H 0 0 5.0300 0.0726 2.3173 H 0 0 3.7612 -1.1422 2.0300 H 0 0 -0.7948 -2.6244 2.1769 H 0 0 -6.3210 -1.2947 -2.6961 H 0 0 -7.1478 -2.3688 0.9372 H 0 0 -7.8623 2.1968 1.5554 H 0 0 1 2 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 48 1 0 6 7 1 0 6 8 1 0 6 47 1 0 8 9 1 0 8 10 1 0 8 46 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 34 1 0 14 16 1 0 16 17 1 0 16 52 1 0 16 53 1 0 17 18 1 0 17 54 1 0 17 55 1 0 18 33 1 0 18 19 1 0 18 44 1 0 19 20 1 0 19 29 1 0 19 21 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 58 1 0 22 59 1 0 23 28 1 0 23 24 1 0 23 43 1 0 24 25 1 0 24 26 1 0 24 37 1 0 26 27 1 0 26 60 1 0 26 61 1 0 27 28 1 0 27 62 1 0 27 63 1 0 28 29 1 0 28 36 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 64 1 0 31 65 1 0 32 33 1 0 32 66 1 0 32 67 1 0 33 34 1 0 33 35 1 0 34 68 1 0 34 69 1 0 35 70 1 0 36 71 1 0 37 42 1 0 37 38 2 0 38 39 1 0 38 72 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 73 1 0 42 74 1 0 43 75 1 0 43 76 1 0 43 77 1 0 44 45 2 0 44 78 1 0 46 79 1 0 47 80 1 0 48 81 1 0 M END > Phyto_00203 > Convallatoxin $$$$ Phyto_00204 SciTegic07211614013D 38 43 0 0 0 0 999 V2000 -1.6349 -2.6202 0.4416 C 0 0 -0.3699 -2.5681 -0.4091 C 0 0 0.3628 -1.3163 -0.1905 N 0 3 -0.2939 -0.1617 -0.0306 C 0 0 0.3727 1.0466 0.0649 C 0 0 1.7773 1.0556 0.0481 C 0 0 2.5119 2.2446 0.1500 C 0 0 3.8798 2.2408 0.1392 C 0 0 4.5430 1.0134 0.0216 C 0 0 3.8451 -0.1898 -0.0842 C 0 0 2.4394 -0.2006 -0.0766 C 0 0 1.6797 -1.3660 -0.1925 C 0 0 4.7299 -1.2054 -0.1841 O 0 0 5.9928 -0.6613 0.2532 C 0 0 5.8708 0.7515 -0.0122 O 0 0 -1.7799 -0.1641 0.0127 C 0 0 -2.4775 1.0351 -0.1701 C 0 0 -3.8619 0.9686 -0.1533 C 0 0 -4.5305 -0.2521 0.0365 C 0 0 -3.8311 -1.4377 0.2305 C 0 0 -2.4477 -1.3692 0.2171 C 0 0 -5.8636 -0.0262 0.0092 O 0 0 -6.0197 1.3971 0.1867 C 0 0 -4.7805 1.9498 -0.3040 O 0 0 -1.3616 -2.6914 1.4944 H 0 0 -2.2256 -3.4921 0.1606 H 0 0 -0.6434 -2.6431 -1.4616 H 0 0 0.2720 -3.4087 -0.1458 H 0 0 -0.1794 1.9707 0.1515 H 0 0 1.9868 3.1842 0.2386 H 0 0 4.4354 3.1633 0.2198 H 0 0 2.1773 -2.3200 -0.2850 H 0 0 6.1376 -0.8393 1.3188 H 0 0 6.8136 -1.0893 -0.3222 H 0 0 -1.9598 1.9714 -0.3174 H 0 0 -4.3456 -2.3752 0.3813 H 0 0 -6.1542 1.6379 1.2412 H 0 0 -6.8612 1.7670 -0.3990 H 0 0 1 21 1 0 1 2 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 12 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 5 29 1 0 6 11 1 0 6 7 1 0 7 8 2 0 7 30 1 0 8 9 1 0 8 31 1 0 9 15 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 12 32 1 0 13 14 1 0 14 15 1 0 14 33 1 0 14 34 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 35 1 0 18 24 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 20 36 1 0 22 23 1 0 23 24 1 0 23 37 1 0 23 38 1 0 M CHG 1 3 1 M END > Phyto_00204 > Coptisine $$$$ Phyto_00205 SciTegic07211614013D 31 33 0 0 0 0 999 V2000 -2.8646 0.8376 -1.1891 C 0 0 -3.3251 0.1254 0.1083 C 0 0 2 0 0 0 -3.7185 0.8476 0.8237 H 0 0 -2.1131 -0.4815 0.6111 O 0 0 -1.0530 0.4657 0.3985 C 0 0 2 0 0 0 -0.9214 1.0806 1.2889 H 0 0 -1.4586 1.3519 -0.7951 C 0 0 2 0 0 0 -0.7596 1.2224 -1.6214 H 0 0 -1.5173 2.7245 -0.4018 O 0 0 0.1932 -0.2414 0.0932 N 0 0 0.3017 -1.5011 -0.4163 C 0 0 1.5562 -1.8145 -0.5636 N 0 0 2.3301 -0.7788 -0.1592 C 0 0 1.4650 0.2428 0.2670 C 0 0 1.9823 1.3815 0.7172 N 0 0 3.2863 1.5534 0.7646 C 0 0 4.1388 0.6205 0.3808 N 0 0 3.7147 -0.5480 -0.0889 C 0 0 4.6155 -1.5173 -0.4941 N 0 0 -4.3731 -0.9438 -0.2070 C 0 0 -4.8648 -1.5031 1.0127 O 0 0 -3.5279 1.6672 -1.4338 H 0 0 -2.8028 0.1336 -2.0189 H 0 0 -1.7682 3.3276 -1.1149 H 0 0 -0.5306 -2.1440 -0.6620 H 0 0 3.6739 2.4908 1.1355 H 0 0 4.2937 -2.3679 -0.8314 H 0 0 5.5687 -1.3446 -0.4445 H 0 0 -5.1980 -0.4926 -0.7583 H 0 0 -3.9197 -1.7302 -0.8105 H 0 0 -5.5344 -2.1896 0.8887 H 0 0 1 7 1 0 1 2 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 4 1 0 2 20 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 10 1 0 7 8 1 0 7 9 1 0 9 24 1 0 10 14 1 0 10 11 1 0 11 12 2 0 11 25 1 0 12 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 26 1 0 17 18 2 0 18 19 1 0 19 27 1 0 19 28 1 0 20 21 1 0 20 29 1 0 20 30 1 0 21 31 1 0 M END > Phyto_00205 > Cordycepin $$$$ Phyto_00206 SciTegic07211614013D 67 71 0 0 0 0 999 V2000 -0.1055 2.1795 -1.2946 C 0 0 -0.7841 1.8970 0.0710 C 0 0 2 0 0 0 -1.0822 2.8610 0.4958 H 0 0 0.2181 1.2119 0.9323 C 0 0 2 0 0 0 0.9487 0.7436 0.2691 H 0 0 -0.2523 0.1725 1.8928 C 0 0 1 0 0 0 -0.1637 0.4906 2.9292 H 0 0 -1.6423 -0.3718 1.6202 C 0 0 2 0 0 0 -1.5557 -1.2003 0.9119 H 0 0 -2.5740 0.6799 1.0257 C 0 0 1 0 0 0 -2.6939 1.5167 1.7159 H 0 0 -1.9395 1.1166 -0.1840 O 0 0 -3.8657 0.0889 0.7163 O 0 0 -4.8305 0.9219 0.2791 C 0 0 -4.6000 2.1089 0.1594 O 0 0 -6.1661 0.3927 -0.0541 C 0 0 -6.4308 -0.9732 0.0775 C 0 0 -7.6849 -1.4656 -0.2309 C 0 0 -8.6809 -0.6038 -0.6826 C 0 0 -8.4184 0.7568 -0.8197 C 0 0 -7.1678 1.2555 -0.5077 C 0 0 -9.3937 1.5959 -1.2607 O 0 0 -9.9116 -1.0913 -0.9896 O 0 0 -7.9447 -2.7940 -0.0981 O 0 0 -2.2012 -0.8656 2.8392 O 0 0 0.6623 -0.9683 1.6794 O 0 0 1.9381 -0.6701 1.4004 C 0 0 2.4547 0.3510 1.8035 O 0 0 2.7822 -1.5610 0.5900 C 0 0 2.4586 -2.9276 0.6115 C 0 0 3.2004 -3.8415 -0.1030 C 0 0 4.2883 -3.4057 -0.8579 C 0 0 4.6195 -2.0619 -0.8959 C 0 0 3.8682 -1.1089 -0.1677 C 0 0 4.2949 0.2899 -0.3295 C 0 0 5.6254 0.5484 0.0921 C 0 0 6.1659 1.8186 -0.0022 C 0 0 5.3953 2.8749 -0.4803 C 0 0 4.0908 2.6501 -0.8609 C 0 0 3.5308 1.3629 -0.7968 C 0 0 2.1364 1.2426 -1.2685 C 0 0 1.7318 0.2205 -1.7983 O 0 0 1.3200 2.3077 -1.1157 O 0 0 5.9303 4.1210 -0.5776 O 0 0 7.4514 2.0371 0.3805 O 0 0 6.3701 -0.4547 0.6281 O 0 0 5.6746 -1.6586 -1.6529 O 0 0 5.0242 -4.3059 -1.5611 O 0 0 2.8760 -5.1609 -0.0670 O 0 0 0.8926 2.2364 1.6821 O 0 0 -0.3206 1.3660 -1.9827 H 0 0 -0.5027 3.1091 -1.7006 H 0 0 -5.6573 -1.6428 0.4235 H 0 0 -6.9648 2.3109 -0.6139 H 0 0 -9.4144 1.7044 -2.2214 H 0 0 -10.0067 -1.3668 -1.9117 H 0 0 -7.7584 -3.3126 -0.8928 H 0 0 -3.0916 -1.2307 2.7441 H 0 0 1.6194 -3.2631 1.2039 H 0 0 3.4938 3.4754 -1.2239 H 0 0 5.8144 4.6618 0.2156 H 0 0 7.5495 2.2726 1.3132 H 0 0 6.9467 -0.8996 -0.0081 H 0 0 5.4571 -1.5099 -2.5833 H 0 0 5.7678 -4.6776 -1.0672 H 0 0 3.3114 -5.6537 0.6420 H 0 0 1.3506 2.8881 1.1338 H 0 0 1 43 1 0 1 2 1 0 1 51 1 0 1 52 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 50 1 0 6 7 1 0 6 8 1 0 6 26 1 0 8 9 1 0 8 10 1 0 8 25 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 53 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 21 54 1 0 22 55 1 0 23 56 1 0 24 57 1 0 25 58 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 34 1 0 29 30 2 0 30 31 1 0 30 59 1 0 31 32 2 0 31 49 1 0 32 33 1 0 32 48 1 0 33 34 2 0 33 47 1 0 34 35 1 0 35 40 1 0 35 36 2 0 36 37 1 0 36 46 1 0 37 38 2 0 37 45 1 0 38 39 1 0 38 44 1 0 39 40 2 0 39 60 1 0 40 41 1 0 41 42 2 0 41 43 1 0 44 61 1 0 45 62 1 0 46 63 1 0 47 64 1 0 48 65 1 0 49 66 1 0 50 67 1 0 M END > Phyto_00206 > Corilagin $$$$ Phyto_00207 SciTegic07211614013D 68 70 0 0 0 0 999 V2000 -0.6094 -3.7295 2.6390 C 0 0 -0.2510 -2.6498 1.7743 O 0 0 0.7803 -2.8579 0.9295 C 0 0 1.3413 -3.9374 0.9087 O 0 0 1.2096 -1.8205 0.0674 C 0 0 2.3190 -2.0014 -0.6544 C 0 0 2.7995 -1.0785 -1.5050 O 0 0 2.2975 0.2792 -1.3734 C 0 0 1 0 0 0 2.5856 0.8639 -2.2470 H 0 0 0.7672 0.2197 -1.2724 C 0 0 2 0 0 0 0.3629 1.2304 -1.2170 H 0 0 0.3996 -0.5549 -0.0026 C 0 0 1 0 0 0 0.6112 0.0602 0.8720 H 0 0 -1.0897 -0.9041 -0.0319 C 0 0 -1.9154 0.3839 -0.0457 C 0 0 -3.3287 0.0533 -0.0064 O 0 0 -4.1988 1.0815 -0.0455 C 0 0 -3.7887 2.2210 -0.1444 O 0 0 -5.6488 0.8238 0.0318 C 0 0 -6.1221 -0.4868 0.1399 C 0 0 -7.4813 -0.7249 0.2184 C 0 0 -8.3793 0.3385 0.1774 C 0 0 -7.9107 1.6449 0.0640 C 0 0 -6.5524 1.8893 -0.0086 C 0 0 -8.7906 2.6812 0.0243 O 0 0 -9.7153 0.1011 0.2487 O 0 0 -7.9424 -1.9996 0.3292 O 0 0 0.2054 -0.4868 -2.4791 C 0 0 -0.6284 0.1368 -3.2741 C 0 0 2.8352 0.8794 -0.1933 O 0 0 4.2307 1.1755 -0.2760 C 0 0 1 0 0 0 4.4192 1.7971 -1.1513 H 0 0 4.6695 1.9238 0.9855 C 0 0 1 0 0 0 4.4442 1.3195 1.8643 H 0 0 6.1773 2.1847 0.9166 C 0 0 2 0 0 0 6.3985 2.8305 0.0668 H 0 0 6.9083 0.8490 0.7490 C 0 0 1 0 0 0 6.7293 0.2226 1.6229 H 0 0 6.3831 0.1423 -0.5034 C 0 0 2 0 0 0 6.5999 0.7503 -1.3817 H 0 0 4.9707 -0.0419 -0.3880 O 0 0 7.0654 -1.2198 -0.6446 C 0 0 6.6626 -1.8292 -1.8728 O 0 0 8.3107 1.0862 0.6108 O 0 0 6.6086 2.8176 2.1230 O 0 0 3.9728 3.1686 1.0690 O 0 0 -0.9336 -4.5814 2.0413 H 0 0 0.2536 -4.0150 3.2406 H 0 0 -1.4216 -3.4156 3.2947 H 0 0 2.8553 -2.9329 -0.5494 H 0 0 -1.3090 -1.4859 -0.9272 H 0 0 -1.3433 -1.4887 0.8525 H 0 0 -1.6594 0.9889 0.8241 H 0 0 -1.6986 0.9447 -0.9549 H 0 0 -5.4263 -1.3123 0.1665 H 0 0 -6.1895 2.9027 -0.0969 H 0 0 -9.0806 2.9169 -0.8675 H 0 0 -10.1377 -0.0313 -0.6111 H 0 0 -8.1111 -2.4320 -0.5191 H 0 0 0.4902 -1.5073 -2.6886 H 0 0 -1.0311 -0.3695 -4.1389 H 0 0 -0.9133 1.1573 -3.0646 H 0 0 6.7769 -1.8590 0.1899 H 0 0 8.1472 -1.0862 -0.6429 H 0 0 7.0577 -2.6980 -2.0289 H 0 0 8.7109 1.5322 1.3697 H 0 0 6.1854 3.6703 2.2928 H 0 0 3.0111 3.0788 1.1159 H 0 0 1 2 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 12 1 0 5 6 2 0 6 7 1 0 6 50 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 30 1 0 10 11 1 0 10 12 1 0 10 28 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 51 1 0 14 52 1 0 15 16 1 0 15 53 1 0 15 54 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 24 1 0 19 20 2 0 20 21 1 0 20 55 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 26 1 0 23 24 2 0 23 25 1 0 24 56 1 0 25 57 1 0 26 58 1 0 27 59 1 0 28 29 2 0 28 60 1 0 29 61 1 0 29 62 1 0 30 31 1 0 31 32 1 0 31 41 1 0 31 33 1 0 33 34 1 0 33 35 1 0 33 46 1 0 35 36 1 0 35 37 1 0 35 45 1 0 37 38 1 0 37 39 1 0 37 44 1 0 39 40 1 0 39 41 1 0 39 42 1 0 42 43 1 0 42 63 1 0 42 64 1 0 43 65 1 0 44 66 1 0 45 67 1 0 46 68 1 0 M END > Phyto_00207 > Cornuside $$$$ Phyto_00208 SciTegic07211614013D 82 86 0 0 0 0 999 V2000 -5.5156 -3.0999 -1.2590 C 0 0 -5.1373 -1.9246 -0.3562 C 0 0 2 0 0 0 -5.4665 -2.1214 0.6617 H 0 0 -5.7973 -0.6463 -0.8776 C 0 0 -5.4398 0.5125 0.0515 C 0 0 -3.9252 0.7117 0.1017 C 0 0 2 0 0 0 -3.4043 1.1439 -1.2646 C 0 0 -1.9214 1.5039 -1.1932 C 0 0 -1.0772 0.3593 -0.6557 C 0 0 2 0 0 0 -1.7232 -0.3530 0.4938 C 0 0 -1.0472 -0.8126 1.5151 C 0 0 0.4364 -0.6755 1.6944 C 0 0 1.0917 -0.2975 0.3667 C 0 0 1 0 0 0 1.0023 -1.1883 -0.2934 H 0 0 0.3280 0.8519 -0.2700 C 0 0 1 0 0 0 1.0315 1.4289 -1.4908 C 0 0 2.5087 1.7229 -1.1880 C 0 0 3.1701 0.4021 -0.7952 C 0 0 2 0 0 0 2.8427 -0.3452 -1.5576 H 0 0 2.5950 -0.0726 0.5342 C 0 0 2 0 0 0 3.2393 -1.4255 0.8863 C 0 0 4.7544 -1.2621 0.9822 C 0 0 2 0 0 0 5.0220 -0.5388 1.7483 H 0 0 5.3182 -0.8358 -0.3687 C 0 0 1 0 0 0 5.1287 -1.6258 -1.1027 H 0 0 4.6807 0.4633 -0.8683 C 0 0 5.2776 1.6619 -0.1378 C 0 0 5.0831 0.5939 -2.3591 C 0 0 6.7333 -0.6487 -0.2559 O 0 0 5.3309 -2.5262 1.3463 O 0 0 2.8812 0.8958 1.6766 C 0 0 0.1381 1.9847 0.7545 C 0 0 -3.2239 -0.5761 0.5292 C 0 0 2 0 0 0 -3.5220 -0.8145 1.5619 H 0 0 -3.6154 -1.7384 -0.3760 C 0 0 1 0 0 0 -3.3117 -1.5434 -1.4031 H 0 0 -2.9584 -3.0319 0.1136 C 0 0 -0.9162 -0.6574 -1.7955 C 0 0 -3.6367 1.7892 1.1216 C 0 0 -2.9449 1.5431 2.0812 O 0 0 -4.1490 3.0195 0.9614 O 0 0 -5.1729 -2.9029 -2.2747 H 0 0 -5.0451 -4.0100 -0.8869 H 0 0 -6.5985 -3.2245 -1.2586 H 0 0 -6.8797 -0.7787 -0.8960 H 0 0 -5.4414 -0.4351 -1.8851 H 0 0 -5.8067 0.2978 1.0567 H 0 0 -5.9099 1.4275 -0.3115 H 0 0 -3.5581 0.3450 -1.9890 H 0 0 -3.9675 2.0230 -1.5969 H 0 0 -1.8026 2.4275 -0.6392 H 0 0 -1.5846 1.7193 -2.2256 H 0 0 -1.6055 -1.3192 2.2927 H 0 0 0.6306 0.0533 2.4751 H 0 0 0.8343 -1.6437 2.0253 H 0 0 0.5481 2.3691 -1.7772 H 0 0 1.0050 0.7532 -2.3422 H 0 0 2.9652 2.1179 -2.0989 H 0 0 2.5886 2.4641 -0.4052 H 0 0 2.8473 -1.7662 1.8439 H 0 0 2.9942 -2.1485 0.1102 H 0 0 6.3246 1.7744 -0.4193 H 0 0 4.7292 2.5636 -0.4104 H 0 0 5.2056 1.5043 0.9383 H 0 0 4.7079 -0.2664 -2.9134 H 0 0 4.6550 1.5072 -2.7724 H 0 0 6.1694 0.6328 -2.4402 H 0 0 7.2144 -1.4418 0.0173 H 0 0 6.2943 -2.5099 1.4290 H 0 0 2.3509 0.5693 2.5712 H 0 0 3.9526 0.9156 1.8763 H 0 0 2.5448 1.8947 1.3990 H 0 0 -0.5263 2.7425 0.3393 H 0 0 -0.2984 1.5796 1.6674 H 0 0 1.1046 2.4343 0.9824 H 0 0 -3.2879 -3.2443 1.1307 H 0 0 -3.2452 -3.8553 -0.5406 H 0 0 -1.8746 -2.9170 0.0993 H 0 0 -0.3808 -1.5331 -1.4284 H 0 0 -1.9000 -0.9578 -2.1561 H 0 0 -0.3535 -0.2030 -2.6109 H 0 0 -3.9368 3.6751 1.6397 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 3 1 0 2 35 1 0 2 4 1 0 4 5 1 0 4 45 1 0 4 46 1 0 5 6 1 0 5 47 1 0 5 48 1 0 6 33 1 0 6 7 1 0 6 39 1 0 7 8 1 0 7 49 1 0 7 50 1 0 8 9 1 0 8 51 1 0 8 52 1 0 9 15 1 0 9 10 1 0 9 38 1 0 10 11 2 0 10 33 1 0 11 12 1 0 11 53 1 0 12 13 1 0 12 54 1 0 12 55 1 0 13 14 1 0 13 20 1 0 13 15 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 56 1 0 16 57 1 0 17 18 1 0 17 58 1 0 17 59 1 0 18 19 1 0 18 26 1 0 18 20 1 0 20 21 1 0 20 31 1 0 21 22 1 0 21 60 1 0 21 61 1 0 22 23 1 0 22 24 1 0 22 30 1 0 24 25 1 0 24 26 1 0 24 29 1 0 26 27 1 0 26 28 1 0 27 62 1 0 27 63 1 0 27 64 1 0 28 65 1 0 28 66 1 0 28 67 1 0 29 68 1 0 30 69 1 0 31 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 32 74 1 0 32 75 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 76 1 0 37 77 1 0 37 78 1 0 38 79 1 0 38 80 1 0 38 81 1 0 39 40 2 0 39 41 1 0 41 82 1 0 M END > Phyto_00208 > Corosolic acid $$$$ Phyto_00209 SciTegic07211614013D 40 43 0 0 0 0 999 V2000 6.8713 -0.0286 0.2729 C 0 0 5.3692 0.1303 0.5165 C 0 0 4.8702 -1.0403 1.3217 C 0 0 3.6087 -1.4455 1.1974 C 0 0 2.7370 -0.7242 0.2444 C 0 0 3.3389 0.0986 -0.7194 C 0 0 4.6931 0.1996 -0.7395 O 0 0 2.5537 0.7885 -1.6258 C 0 0 1.1789 0.6662 -1.5814 C 0 0 0.5731 -0.1509 -0.6266 C 0 0 1.3550 -0.8496 0.2902 C 0 0 -0.9046 -0.2761 -0.5881 C 0 0 -1.5127 -1.4611 -0.8547 C 0 0 -2.8365 -1.6176 -0.8496 O 0 0 -3.6469 -0.7066 -0.2791 C 0 0 -3.1698 0.5783 0.0347 C 0 0 -1.7560 0.8816 -0.2530 C 0 0 -1.3191 2.0191 -0.2201 O 0 0 -4.0129 1.5267 0.6129 C 0 0 -5.3117 1.2019 0.8841 C 0 0 -5.7942 -0.0708 0.5850 C 0 0 -4.9700 -1.0207 0.0071 C 0 0 -7.0858 -0.3820 0.8634 O 0 0 5.1186 1.4225 1.2964 C 0 0 7.3919 -0.0724 1.2295 H 0 0 7.0540 -0.9484 -0.2827 H 0 0 7.2381 0.8219 -0.3018 H 0 0 5.5362 -1.5512 2.0012 H 0 0 3.2325 -2.2772 1.7746 H 0 0 3.0158 1.4229 -2.3676 H 0 0 0.5689 1.2061 -2.2905 H 0 0 0.8900 -1.4837 1.0307 H 0 0 -0.8944 -2.3171 -1.0813 H 0 0 -3.6408 2.5137 0.8449 H 0 0 -5.9670 1.9340 1.3323 H 0 0 -5.3544 -2.0038 -0.2213 H 0 0 -7.7004 -0.1924 0.1413 H 0 0 5.4871 2.2716 0.7207 H 0 0 4.0492 1.5393 1.4720 H 0 0 5.6409 1.3773 2.2520 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 7 1 0 2 3 1 0 2 24 1 0 3 4 2 0 3 28 1 0 4 5 1 0 4 29 1 0 5 11 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 2 0 10 12 1 0 11 32 1 0 12 17 1 0 12 13 2 0 13 14 1 0 13 33 1 0 14 15 1 0 15 22 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 2 0 19 34 1 0 20 21 1 0 20 35 1 0 21 22 2 0 21 23 1 0 22 36 1 0 23 37 1 0 24 38 1 0 24 39 1 0 24 40 1 0 M END > Phyto_00209 > Corylin $$$$ Phyto_00210 SciTegic07211614013D 48 53 0 0 0 0 999 V2000 -0.1343 -1.8813 1.6122 C 0 0 -0.4675 -1.0202 0.3922 C 0 0 2 0 0 0 -0.0744 -1.7731 -0.8824 C 0 0 2 0 0 0 -0.7425 -2.6220 -1.0273 H 0 0 1.3605 -2.2701 -0.7269 C 0 0 2.2730 -1.1389 -0.3227 C 0 0 3.6391 -1.3340 -0.5386 C 0 0 4.5065 -0.3182 -0.1749 C 0 0 4.0233 0.8706 0.3928 C 0 0 2.6675 1.0569 0.6019 C 0 0 1.7976 0.0280 0.2317 C 0 0 0.3292 0.2728 0.4683 C 0 0 1 0 0 0 0.1975 0.7132 1.4566 H 0 0 -0.1765 1.2197 -0.5356 N 0 0 -1.5133 1.6956 -0.1628 C 0 0 -2.4255 0.5337 0.1058 C 0 0 -1.9479 -0.7376 0.3700 C 0 0 -2.8193 -1.7874 0.6181 C 0 0 -4.1954 -1.6188 0.6136 C 0 0 -4.6795 -0.3466 0.3422 C 0 0 -3.8017 0.7197 0.0957 C 0 0 -4.5278 1.8376 -0.1312 O 0 0 -5.8670 1.3745 -0.4190 C 0 0 -5.9506 0.1072 0.2663 O 0 0 0.7519 2.3440 -0.7136 C 0 0 5.0704 1.6860 0.6533 O 0 0 6.2388 0.8407 0.6064 C 0 0 5.8535 -0.2410 -0.2672 O 0 0 -0.1635 -0.8945 -2.0060 O 0 0 -0.6839 -2.8208 1.5549 H 0 0 0.9360 -2.0870 1.6304 H 0 0 -0.4175 -1.3495 2.5205 H 0 0 1.3909 -3.0469 0.0372 H 0 0 1.7018 -2.6852 -1.6751 H 0 0 4.0077 -2.2502 -0.9759 H 0 0 2.2931 1.9709 1.0388 H 0 0 -1.4399 2.3113 0.7337 H 0 0 -1.9239 2.2923 -0.9774 H 0 0 -2.4131 -2.7672 0.8217 H 0 0 -4.8635 -2.4446 0.8089 H 0 0 -6.0100 1.2391 -1.4910 H 0 0 -6.6035 2.0728 -0.0216 H 0 0 1.7196 1.9672 -1.0449 H 0 0 0.3535 3.0293 -1.4618 H 0 0 0.8717 2.8698 0.2336 H 0 0 6.4768 0.4626 1.6006 H 0 0 7.0870 1.3843 0.1902 H 0 0 0.0723 -1.3076 -2.8479 H 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 12 1 0 2 17 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 29 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 11 1 0 6 7 2 0 7 8 1 0 7 35 1 0 8 28 1 0 8 9 2 0 9 10 1 0 9 26 1 0 10 11 2 0 10 36 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 25 1 0 15 16 1 0 15 37 1 0 15 38 1 0 16 21 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 39 1 0 19 20 1 0 19 40 1 0 20 24 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 41 1 0 23 42 1 0 25 43 1 0 25 44 1 0 25 45 1 0 26 27 1 0 27 28 1 0 27 46 1 0 27 47 1 0 29 48 1 0 M END > Phyto_00210 > Corynoline $$$$ Phyto_00211 SciTegic07211614013D 54 57 0 0 0 0 999 V2000 3.3588 4.2247 0.2873 C 0 0 2.7143 2.9257 0.3619 O 0 0 3.1006 1.9985 -0.5370 C 0 0 2.5428 0.7743 -0.5225 C 0 0 1.4862 0.4396 0.4986 C 0 0 1 0 0 0 1.3174 1.3061 1.1380 H 0 0 0.1787 0.0818 -0.2252 C 0 0 -0.8326 -0.3359 0.8327 C 0 0 1 0 0 0 -0.9599 0.4632 1.5630 H 0 0 -2.1795 -0.7837 0.2811 C 0 0 1 0 0 0 -2.6330 -1.9288 1.2079 C 0 0 -1.4657 -2.0993 2.2197 C 0 0 -0.3028 -1.5572 1.4994 N 0 0 0.8553 -1.1999 2.3071 C 0 0 1.9659 -0.7321 1.3543 C 0 0 2 0 0 0 2.2521 -1.5584 0.7035 H 0 0 3.1625 -0.2990 2.1615 C 0 0 4.3150 -0.9000 1.9985 C 0 0 -3.1813 0.3195 0.2387 C 0 0 -3.6931 1.1367 1.2230 C 0 0 -4.6328 2.0849 0.8325 C 0 0 -5.0339 2.1998 -0.4826 C 0 0 -4.5246 1.3814 -1.4791 C 0 0 -3.5805 0.4263 -1.1013 C 0 0 -2.9155 -0.5074 -1.8775 N 0 0 -2.0689 -1.2639 -1.1445 C 0 0 -1.3578 -2.1570 -1.5539 O 0 0 2.9484 -0.1995 -1.4665 C 0 0 3.8015 0.0707 -2.2909 O 0 0 2.3891 -1.4273 -1.4520 O 0 0 2.8462 -2.3600 -2.4334 C 0 0 4.4327 4.1064 0.4316 H 0 0 3.1703 4.6682 -0.6904 H 0 0 2.9571 4.8747 1.0647 H 0 0 3.8577 2.2383 -1.2688 H 0 0 0.3524 -0.7425 -0.9168 H 0 0 -0.1924 0.9503 -0.7693 H 0 0 -2.7778 -2.8457 0.6365 H 0 0 -3.5512 -1.6576 1.7289 H 0 0 -1.3137 -3.1525 2.4561 H 0 0 -1.6571 -1.5254 3.1264 H 0 0 0.5929 -0.3937 2.9922 H 0 0 1.1937 -2.0686 2.8717 H 0 0 3.0698 0.5070 2.8744 H 0 0 5.1725 -0.5896 2.5770 H 0 0 4.4076 -1.7060 1.2856 H 0 0 -3.3783 1.0452 2.2520 H 0 0 -5.0576 2.7449 1.5743 H 0 0 -5.7666 2.9492 -0.7434 H 0 0 -4.8457 1.4791 -2.5056 H 0 0 -3.0421 -0.6068 -2.8341 H 0 0 3.9164 -2.5243 -2.3079 H 0 0 2.3167 -3.3049 -2.3109 H 0 0 2.6540 -1.9624 -3.4299 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 3 4 2 0 3 35 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 15 1 0 5 7 1 0 7 8 1 0 7 36 1 0 7 37 1 0 8 9 1 0 8 13 1 0 8 10 1 0 10 26 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 38 1 0 11 39 1 0 12 13 1 0 12 40 1 0 12 41 1 0 13 14 1 0 14 15 1 0 14 42 1 0 14 43 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 44 1 0 18 45 1 0 18 46 1 0 19 24 1 0 19 20 2 0 20 21 1 0 20 47 1 0 21 22 2 0 21 48 1 0 22 23 1 0 22 49 1 0 23 24 2 0 23 50 1 0 24 25 1 0 25 26 1 0 25 51 1 0 26 27 2 0 28 29 2 0 28 30 1 0 30 31 1 0 31 52 1 0 31 53 1 0 31 54 1 0 M END > Phyto_00211 > Corynoxeine $$$$ Phyto_00212 SciTegic07211614013D 37 38 0 0 0 0 999 V2000 -2.0844 1.6121 -1.4712 C 0 0 -1.9409 1.3896 0.0130 C 0 0 -2.5613 0.3885 0.5892 C 0 0 -3.3501 -0.6279 -0.1975 C 0 0 -2.6155 -1.9786 -0.1232 C 0 0 -1.1223 -1.6824 -0.0924 C 0 0 -0.6540 -1.0763 0.9579 C 0 0 0.6624 -0.3875 1.0709 C 0 0 2 0 0 0 0.7789 0.0479 2.0722 H 0 0 0.7716 0.7514 0.0356 C 0 0 1 0 0 0 0.1606 0.5234 -0.8390 H 0 0 0.4065 2.1016 0.6159 C 0 0 -1.0840 2.2882 0.8498 C 0 0 2.2361 0.6984 -0.3887 C 0 0 2.9274 1.6306 -1.0400 C 0 0 2.7166 -0.6135 0.0823 C 0 0 3.8224 -1.0554 -0.1605 O 0 0 1.7942 -1.2658 0.8107 O 0 0 -0.3100 -1.9885 -1.3167 C 0 0 -3.1339 1.7789 -1.7138 H 0 0 -1.5003 2.4839 -1.7661 H 0 0 -1.7227 0.7344 -2.0068 H 0 0 -2.5098 0.2973 1.6675 H 0 0 -3.4255 -0.3086 -1.2369 H 0 0 -4.3472 -0.7292 0.2310 H 0 0 -2.8561 -2.5800 -0.9998 H 0 0 -2.9068 -2.5096 0.7830 H 0 0 -1.2888 -1.0967 1.8574 H 0 0 0.9251 2.2226 1.5669 H 0 0 0.7507 2.8779 -0.0675 H 0 0 -1.2988 2.0965 1.9011 H 0 0 -1.3454 3.3225 0.6262 H 0 0 2.4488 2.5547 -1.3287 H 0 0 3.9670 1.4630 -1.2799 H 0 0 0.7084 -1.6260 -1.1771 H 0 0 -0.2928 -3.0659 -1.4813 H 0 0 -0.7557 -1.4960 -2.1810 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 13 1 0 2 3 2 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 2 0 6 19 1 0 7 8 1 0 7 28 1 0 8 9 1 0 8 18 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 14 1 0 12 13 1 0 12 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 14 15 2 0 14 16 1 0 15 33 1 0 15 34 1 0 16 17 2 0 16 18 1 0 19 35 1 0 19 36 1 0 19 37 1 0 M END > Phyto_00212 > Costunolide $$$$ Phyto_00213 SciTegic07211614013D 20 20 0 0 0 0 999 V2000 -2.0675 -1.8040 0.0062 C 0 0 -0.7665 -1.3470 0.0014 C 0 0 -0.5096 0.0280 -0.0073 C 0 0 -1.5756 0.9318 -0.0168 C 0 0 -2.8768 0.4597 -0.0177 C 0 0 -3.1208 -0.9073 -0.0090 C 0 0 -3.9166 1.3349 -0.0274 O 0 0 0.8773 0.5209 -0.0068 C 0 0 1.9041 -0.3541 0.0024 C 0 0 3.2820 0.1356 0.0029 C 0 0 3.5024 1.3316 -0.0050 O 0 0 4.3088 -0.7394 0.0122 O 0 0 -2.2649 -2.8657 0.0177 H 0 0 0.0533 -2.0500 0.0084 H 0 0 -1.3848 1.9948 -0.0232 H 0 0 -4.1373 -1.2720 -0.0097 H 0 0 -4.2206 1.5943 0.8531 H 0 0 1.0729 1.5830 -0.0139 H 0 0 1.7084 -1.4162 0.0095 H 0 0 5.1812 -0.3221 0.0117 H 0 0 1 6 1 0 1 2 2 0 1 13 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 15 1 0 5 6 2 0 5 7 1 0 6 16 1 0 7 17 1 0 8 9 2 0 8 18 1 0 9 10 1 0 9 19 1 0 10 11 2 0 10 12 1 0 12 20 1 0 M END > Phyto_00213 > trans-m-Coumaric acid $$$$ Phyto_00214 SciTegic07211614013D 20 20 0 0 0 0 999 V2000 -2.3757 -1.8059 -0.0087 C 0 0 -3.3973 -0.8703 -0.0017 C 0 0 -3.1090 0.4809 0.0081 C 0 0 -1.7917 0.9106 0.0178 C 0 0 -0.7521 -0.0338 0.0054 C 0 0 -1.0594 -1.3987 -0.0050 C 0 0 0.6487 0.4087 0.0094 C 0 0 1.6453 -0.5036 0.0030 C 0 0 2.9971 -0.0766 0.0009 C 0 0 3.2598 1.1111 0.0100 O 0 0 3.9923 -0.9877 -0.0111 O 0 0 -1.5074 2.2372 0.0336 O 0 0 -2.6121 -2.8597 -0.0167 H 0 0 -4.4260 -1.1993 -0.0044 H 0 0 -3.9118 1.2034 0.0127 H 0 0 -0.2663 -2.1317 -0.0104 H 0 0 0.8819 1.4631 0.0174 H 0 0 1.4120 -1.5581 -0.0050 H 0 0 4.8789 -0.6016 -0.0115 H 0 0 -1.4258 2.6324 -0.8452 H 0 0 1 6 1 0 1 2 2 0 1 13 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 12 1 0 5 6 2 0 5 7 1 0 6 16 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 19 1 0 12 20 1 0 M END > Phyto_00214 > trans-o-Coumaric acid $$$$ Phyto_00215 SciTegic07211614013D 20 20 0 0 0 0 999 V2000 -1.3279 -1.4103 0.0067 C 0 0 -2.6768 -1.1360 0.0064 C 0 0 -3.1208 0.1815 0.0164 C 0 0 -2.2061 1.2284 0.0163 C 0 0 -0.8550 0.9651 0.0114 C 0 0 -0.4026 -0.3597 0.0066 C 0 0 1.0387 -0.6467 0.0008 C 0 0 1.9296 0.3689 0.0007 C 0 0 3.3201 0.0920 -0.0048 C 0 0 3.7109 -1.0600 -0.0094 O 0 0 4.2099 1.1063 -0.0049 O 0 0 -4.4520 0.4465 0.0213 O 0 0 -0.9840 -2.4340 0.0026 H 0 0 -3.3915 -1.9457 0.0023 H 0 0 -2.5561 2.2501 0.0204 H 0 0 -0.1452 1.7791 0.0110 H 0 0 1.3856 -1.6694 -0.0033 H 0 0 1.5826 1.3916 0.0048 H 0 0 5.1334 0.8194 -0.0089 H 0 0 -4.8405 0.5256 -0.8607 H 0 0 1 6 1 0 1 2 2 0 1 13 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 15 1 0 5 6 2 0 5 16 1 0 6 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 19 1 0 12 20 1 0 M END > Phyto_00215 > trans-p-Coumaric acid $$$$ Phyto_00216 SciTegic07211614013D 17 18 0 0 0 0 999 V2000 -2.8715 -0.3901 -0.0009 C 0 0 -2.6406 0.9777 -0.0005 C 0 0 -1.3534 1.4741 -0.0001 C 0 0 -0.2756 0.5983 -0.0006 C 0 0 -0.5136 -0.7875 -0.0015 C 0 0 -1.8255 -1.2702 0.0038 C 0 0 0.6299 -1.7051 -0.0016 C 0 0 1.8783 -1.1731 -0.0008 C 0 0 2.0436 0.2290 0.0001 C 0 0 3.1692 0.6937 0.0012 O 0 0 0.9921 1.0627 0.0001 O 0 0 -3.8852 -0.7625 -0.0004 H 0 0 -3.4770 1.6609 -0.0001 H 0 0 -1.1844 2.5408 0.0002 H 0 0 -2.0119 -2.3340 0.0076 H 0 0 0.4827 -2.7750 -0.0020 H 0 0 2.7429 -1.8204 -0.0005 H 0 0 1 6 1 0 1 2 2 0 1 12 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 14 1 0 4 11 1 0 4 5 1 0 5 6 2 0 5 7 1 0 6 15 1 0 7 8 2 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 M END > Phyto_00216 > Coumarin $$$$ Phyto_00217 SciTegic07211614013D 21 21 0 0 0 0 999 V2000 0.4623 0.8932 -0.1489 C 0 0 1.7988 1.2249 -0.0850 C 0 0 2.7566 0.2304 0.0623 C 0 0 2.3723 -1.1010 0.1513 C 0 0 1.0374 -1.4403 0.0935 C 0 0 0.0716 -0.4435 -0.0546 C 0 0 -1.3604 -0.8029 -0.1174 C 0 0 -2.2764 0.1454 -0.2581 C 0 0 -3.7367 -0.2212 -0.3222 C 0 0 -4.4871 0.6643 0.5115 O 0 0 4.0733 0.5607 0.1192 O 0 0 -0.2818 1.6669 -0.2676 H 0 0 2.1017 2.2593 -0.1542 H 0 0 3.1201 -1.8717 0.2662 H 0 0 0.7392 -2.4760 0.1624 H 0 0 -1.6608 -1.8380 -0.0488 H 0 0 -1.9759 1.1805 -0.3267 H 0 0 -3.8696 -1.2461 0.0241 H 0 0 -4.0877 -0.1367 -1.3507 H 0 0 -5.4376 0.4866 0.5188 H 0 0 4.5112 0.5813 -0.7427 H 0 0 1 6 1 0 1 2 2 0 1 12 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 14 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 18 1 0 9 19 1 0 10 20 1 0 11 21 1 0 M END > Phyto_00217 > p-Coumaroyl alcohol $$$$ Phyto_00218 SciTegic07211614013D 66 69 0 0 0 0 999 V2000 0.3632 1.3669 1.2736 C 0 0 0.6092 1.0230 -0.1968 C 0 0 2 0 0 0 1.8105 0.2601 -0.3262 O 0 0 2.9483 0.8278 0.1253 C 0 0 4.1771 0.1271 0.0283 C 0 0 5.3162 0.6954 0.4804 C 0 0 6.5898 -0.0308 0.3799 C 0 0 6.6245 -1.3141 -0.1787 C 0 0 7.8210 -1.9877 -0.2758 C 0 0 8.9920 -1.4003 0.1898 C 0 0 10.1684 -2.0709 0.0965 O 0 0 8.9621 -0.1287 0.7510 C 0 0 7.7717 0.5558 0.8476 C 0 0 2.9198 1.9407 0.6155 O 0 0 0.7112 2.3125 -1.0308 C 0 0 -0.4121 2.2456 -2.0841 C 0 0 1 0 0 0 -0.8492 3.2323 -2.2376 H 0 0 0.0893 1.7234 -3.3162 O 0 0 -1.4578 1.2796 -1.4724 C 0 0 1 0 0 0 -2.2820 0.6772 -2.4724 O 0 0 -0.5827 0.2285 -0.7587 C 0 0 2 0 0 0 -0.2515 -0.5344 -1.4632 H 0 0 -1.3721 -0.4069 0.3835 C 0 0 2 0 0 0 -0.7453 -1.1338 0.9001 H 0 0 -2.5286 -1.0616 -0.1418 O 0 0 -3.2827 -1.7819 0.8352 C 0 0 2 0 0 0 -2.6151 -2.4257 1.4078 H 0 0 -4.3406 -2.6381 0.1341 C 0 0 2 0 0 0 -4.8894 -3.2186 0.8756 H 0 0 -3.7034 -3.5223 -0.7902 O 0 0 -5.3103 -1.7223 -0.6191 C 0 0 1 0 0 0 -4.7707 -1.1793 -1.3951 H 0 0 -6.3437 -2.5081 -1.2162 O 0 0 -5.9283 -0.7284 0.3690 C 0 0 2 0 0 0 -6.5093 -1.2702 1.1153 H 0 0 -6.7810 0.1770 -0.3348 O 0 0 -4.8092 0.0541 1.0611 C 0 0 1 0 0 0 -4.2539 0.6275 0.3188 H 0 0 -5.4156 1.0069 2.0932 C 0 0 -4.3833 1.8192 2.6559 O 0 0 -3.9262 -0.8588 1.7161 O 0 0 -1.7757 0.6126 1.3004 O 0 0 -2.3976 1.6945 0.7789 C 0 0 -2.2818 2.0391 -0.4743 C 0 0 0.1062 0.4599 1.8208 H 0 0 1.2655 1.8053 1.7001 H 0 0 -0.4574 2.0806 1.3475 H 0 0 4.2024 -0.8610 -0.4069 H 0 0 5.2909 1.6835 0.9156 H 0 0 5.7147 -1.7730 -0.5366 H 0 0 7.8496 -2.9758 -0.7109 H 0 0 10.3701 -2.6202 0.8664 H 0 0 9.8744 0.3230 1.1115 H 0 0 7.7497 1.5439 1.2830 H 0 0 0.5713 3.1834 -0.3905 H 0 0 1.6823 2.3627 -1.5233 H 0 0 0.7480 2.2878 -3.7435 H 0 0 -2.8155 1.3081 -2.9748 H 0 0 -3.0744 -4.1323 -0.3811 H 0 0 -6.0226 -3.1648 -1.8492 H 0 0 -7.5112 -0.2524 -0.8011 H 0 0 -6.1558 1.6438 1.6089 H 0 0 -5.8947 0.4291 2.8836 H 0 0 -4.6962 2.4488 3.3199 H 0 0 -3.0154 2.2986 1.4268 H 0 0 -2.8078 2.9199 -0.8118 H 0 0 1 2 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 21 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 2 0 5 48 1 0 6 7 1 0 6 49 1 0 7 13 1 0 7 8 2 0 8 9 1 0 8 50 1 0 9 10 2 0 9 51 1 0 10 11 1 0 10 12 1 0 11 52 1 0 12 13 2 0 12 53 1 0 13 54 1 0 15 16 1 0 15 55 1 0 15 56 1 0 16 17 1 0 16 18 1 0 16 19 1 0 18 57 1 0 19 44 1 0 19 20 1 0 19 21 1 0 20 58 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 42 1 0 25 26 1 0 26 27 1 0 26 41 1 0 26 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 30 59 1 0 31 32 1 0 31 33 1 0 31 34 1 0 33 60 1 0 34 35 1 0 34 36 1 0 34 37 1 0 36 61 1 0 37 38 1 0 37 39 1 0 37 41 1 0 39 40 1 0 39 62 1 0 39 63 1 0 40 64 1 0 42 43 1 0 43 44 2 0 43 65 1 0 44 66 1 0 M END > Phyto_00218 > 8-p-Coumaroylharpagide $$$$ Phyto_00219 SciTegic07211614013D 46 45 0 0 0 0 999 V2000 3.0901 -1.6875 0.0000 C 0 0 3.0153 -0.1823 0.0000 C 0 0 1.7902 0.4461 0.0000 C 0 0 0.6125 -0.3142 0.0000 C 0 0 -0.6125 0.3142 0.0000 C 0 0 -1.7902 -0.4461 0.0000 C 0 0 -3.0153 0.1823 0.0000 C 0 0 -4.1929 -0.5779 0.0000 C 0 0 -5.4180 0.0505 0.0000 C 0 0 -6.5956 -0.7098 0.0000 C 0 0 -7.8207 -0.0814 0.0000 C 0 0 -8.9984 -0.8417 0.0000 C 0 0 -10.0801 -0.2868 0.0000 O 0 0 -7.8956 1.4237 0.0000 C 0 0 -3.0901 1.6875 0.0000 C 0 0 4.1929 0.5779 0.0000 C 0 0 5.4180 -0.0505 0.0000 C 0 0 6.5956 0.7098 0.0000 C 0 0 7.8207 0.0814 0.0000 C 0 0 8.9984 0.8417 0.0000 C 0 0 10.0801 0.2868 0.0000 O 0 0 7.8956 -1.4237 0.0000 C 0 0 3.1081 -2.0503 -1.0277 H 0 0 3.9970 -2.0062 0.5138 H 0 0 2.2192 -2.0945 0.5138 H 0 0 1.7366 1.5247 0.0000 H 0 0 0.6662 -1.3929 0.0045 H 0 0 -0.6662 1.3929 0.0000 H 0 0 -1.7366 -1.5247 0.0000 H 0 0 -4.1393 -1.6566 0.0000 H 0 0 -5.4716 1.1291 0.0000 H 0 0 -6.5420 -1.7885 0.0000 H 0 0 -8.9448 -1.9203 0.0000 H 0 0 -7.9136 1.7866 -1.0277 H 0 0 -8.8025 1.7424 0.5138 H 0 0 -7.0247 1.8308 0.5138 H 0 0 -3.1081 2.0504 -1.0277 H 0 0 -3.9970 2.0062 0.5138 H 0 0 -2.2192 2.0945 0.5138 H 0 0 4.1393 1.6566 0.0000 H 0 0 5.4716 -1.1291 0.0000 H 0 0 6.5420 1.7885 0.0000 H 0 0 8.9448 1.9203 0.0000 H 0 0 7.9136 -1.7866 -1.0277 H 0 0 8.8025 -1.7424 0.5138 H 0 0 7.0247 -1.8308 0.5138 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 26 1 0 4 5 2 0 4 27 1 0 5 6 1 0 5 28 1 0 6 7 2 0 6 29 1 0 7 8 1 0 7 15 1 0 8 9 2 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 2 0 10 32 1 0 11 12 1 0 11 14 1 0 12 13 2 0 12 33 1 0 14 34 1 0 14 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 15 39 1 0 16 17 2 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 2 0 18 42 1 0 19 20 1 0 19 22 1 0 20 21 2 0 20 43 1 0 22 44 1 0 22 45 1 0 22 46 1 0 M END > Phyto_00219 > Crocetin dialdehyde $$$$ Phyto_00220 SciTegic07211614013D 43 44 0 0 0 0 999 V2000 -4.2434 0.6062 1.0989 C 0 0 -2.8356 1.1528 0.8536 C 0 0 2 0 0 0 -2.8764 1.9347 0.0953 H 0 0 -1.9260 0.0212 0.3708 C 0 0 -2.4816 -0.5595 -0.9311 C 0 0 1 0 0 0 -1.8337 -1.3657 -1.2750 H 0 0 -3.8895 -1.1061 -0.6858 C 0 0 -4.7990 0.0255 -0.2030 C 0 0 -6.1856 -0.5129 0.0386 C 0 0 -6.5136 -0.8613 1.1480 O 0 0 -7.0564 -0.6054 -0.9788 O 0 0 -4.8526 1.0506 -1.1972 O 0 0 -2.5352 0.4656 -1.9252 O 0 0 -0.6111 0.5317 0.1418 O 0 0 0.4178 -0.3221 0.3234 C 0 0 0.2033 -1.4676 0.6720 O 0 0 1.7493 0.1176 0.1137 C 0 0 2.7794 -0.7373 0.2956 C 0 0 4.1595 -0.2816 0.0783 C 0 0 5.2289 -1.1641 0.2717 C 0 0 6.5231 -0.7314 0.0607 C 0 0 6.7633 0.5843 -0.3337 C 0 0 5.7036 1.4622 -0.5203 C 0 0 4.4091 1.0377 -0.3173 C 0 0 8.0376 1.0087 -0.5355 O 0 0 7.5641 -1.5875 0.2423 O 0 0 -2.3166 1.6952 2.0696 O 0 0 -4.2025 -0.1757 1.8572 H 0 0 -4.8913 1.4124 1.4428 H 0 0 -1.8852 -0.7607 1.1292 H 0 0 -3.8486 -1.8880 0.0725 H 0 0 -4.2853 -1.5198 -1.6133 H 0 0 -7.9339 -0.9568 -0.7750 H 0 0 -5.1959 0.7531 -2.0508 H 0 0 -2.8785 0.1681 -2.7789 H 0 0 1.9400 1.1358 -0.1914 H 0 0 2.5887 -1.7556 0.6008 H 0 0 5.0418 -2.1817 0.5812 H 0 0 5.8949 2.4804 -0.8251 H 0 0 3.5868 1.7225 -0.4635 H 0 0 8.4596 1.3757 0.2535 H 0 0 7.9183 -1.5908 1.1420 H 0 0 -2.8442 2.4189 2.4341 H 0 0 1 8 1 0 1 2 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 2 27 1 0 4 5 1 0 4 14 1 0 4 30 1 0 5 6 1 0 5 7 1 0 5 13 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 11 33 1 0 12 34 1 0 13 35 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 36 1 0 18 19 1 0 18 37 1 0 19 24 1 0 19 20 2 0 20 21 1 0 20 38 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 25 1 0 23 24 2 0 23 39 1 0 24 40 1 0 25 41 1 0 26 42 1 0 27 43 1 0 M END > Phyto_00220 > Cryptochlorogenic acid $$$$ Phyto_00221 SciTegic07211614013D 42 45 0 0 0 0 999 V2000 -5.0873 -0.3336 0.7719 C 0 0 -4.2194 0.4038 -0.2498 C 0 0 1 0 0 0 -4.6222 0.2891 -1.2562 H 0 0 -4.0746 1.8981 0.1220 C 0 0 -2.7181 2.1777 -0.2607 O 0 0 -1.9842 1.0384 -0.1788 C 0 0 -2.7767 -0.0712 -0.1825 C 0 0 -2.2489 -1.3694 -0.1345 C 0 0 -2.9937 -2.3313 -0.1549 O 0 0 -0.7684 -1.5694 -0.0518 C 0 0 -0.2878 -2.6822 -0.0022 O 0 0 0.0897 -0.3649 -0.0387 C 0 0 -0.5109 0.9016 -0.1022 C 0 0 0.2936 2.0379 -0.0922 C 0 0 1.6679 1.9009 -0.0212 C 0 0 2.2630 0.6473 0.0430 C 0 0 1.4790 -0.4892 0.0384 C 0 0 2.0602 -1.8760 0.1223 C 0 0 3.5457 -1.8585 -0.2322 C 0 0 4.2310 -0.7766 0.6106 C 0 0 3.7672 0.5900 0.1111 C 0 0 4.3452 0.8401 -1.2833 C 0 0 4.2705 1.6737 1.0666 C 0 0 -6.0869 0.1010 0.7806 H 0 0 -5.1516 -1.3874 0.5009 H 0 0 -4.6417 -0.2397 1.7623 H 0 0 -4.2140 2.0466 1.1928 H 0 0 -4.7728 2.5095 -0.4497 H 0 0 -0.1528 3.0202 -0.1399 H 0 0 2.2894 2.7841 -0.0159 H 0 0 1.5326 -2.5293 -0.5727 H 0 0 1.9372 -2.2559 1.1364 H 0 0 3.6678 -1.6312 -1.2912 H 0 0 3.9877 -2.8303 -0.0120 H 0 0 5.3127 -0.8586 0.5040 H 0 0 3.9554 -0.8973 1.6583 H 0 0 4.0327 1.8232 -1.6351 H 0 0 5.4335 0.7994 -1.2381 H 0 0 3.9812 0.0758 -1.9699 H 0 0 3.8532 1.5052 2.0593 H 0 0 5.3586 1.6355 1.1186 H 0 0 3.9584 2.6526 0.7026 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 7 1 0 2 4 1 0 4 5 1 0 4 27 1 0 4 28 1 0 5 6 1 0 6 13 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 29 1 0 15 16 1 0 15 30 1 0 16 21 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 31 1 0 18 32 1 0 19 20 1 0 19 33 1 0 19 34 1 0 20 21 1 0 20 35 1 0 20 36 1 0 21 22 1 0 21 23 1 0 22 37 1 0 22 38 1 0 22 39 1 0 23 40 1 0 23 41 1 0 23 42 1 0 M END > Phyto_00221 > Cryptotanshinone $$$$ Phyto_00222 SciTegic07211614013D 86 89 0 0 0 0 999 V2000 -8.4121 -1.9657 1.5232 C 0 0 -8.2505 -0.6905 0.7365 C 0 0 -9.2092 0.0131 0.5228 O 0 0 -7.0414 -0.3363 0.2733 O 0 0 -6.9603 0.9046 -0.4762 C 0 0 -7.4178 2.0658 0.4087 C 0 0 -7.8628 0.8160 -1.7085 C 0 0 -5.5364 1.1359 -0.9121 C 0 0 -4.5883 0.2534 -0.5905 C 0 0 -3.2063 0.4780 -1.0135 C 0 0 -2.9218 1.4665 -1.6568 O 0 0 -2.1358 -0.5186 -0.6503 C 0 0 1 0 0 0 -2.0304 -1.5773 -1.7497 C 0 0 -0.7944 0.2034 -0.5072 C 0 0 1 0 0 0 -0.5218 0.6818 -1.4479 H 0 0 -0.8700 1.2549 0.6266 C 0 0 1 0 0 0 -1.8460 1.2151 1.1103 H 0 0 0.2436 0.8847 1.6428 C 0 0 1.2412 0.0914 0.7898 C 0 0 2 0 0 0 0.2916 -0.7797 -0.0783 C 0 0 2 0 0 0 1.1200 -1.3819 -1.2004 C 0 0 2.2292 -2.1898 -0.5424 C 0 0 2.4315 -3.3347 -0.8688 O 0 0 3.0738 -1.5340 0.5352 C 0 0 2 0 0 0 2.1461 -0.8537 1.5506 C 0 0 1 0 0 0 1.5276 -1.6098 2.0342 H 0 0 2.9678 -0.1312 2.6057 C 0 0 3.9161 0.8245 1.9421 C 0 0 4.3615 0.6407 0.7341 C 0 0 3.9930 -0.5236 -0.1318 C 0 0 1 0 0 0 3.4723 -0.1234 -1.0018 H 0 0 5.2593 -1.2261 -0.6298 C 0 0 6.1316 -0.2291 -1.3980 C 0 0 1 0 0 0 5.5895 0.1330 -2.2716 H 0 0 6.4609 0.9332 -0.4883 C 0 0 7.6064 1.2563 -0.2839 O 0 0 5.3141 1.6803 0.1596 C 0 0 5.8442 2.5761 1.2809 C 0 0 4.5898 2.5301 -0.8864 C 0 0 7.3397 -0.8699 -1.8126 O 0 0 3.9138 -2.5984 1.2441 C 0 0 -0.3216 -1.8906 0.7767 C 0 0 2.0711 1.0387 -0.0790 C 0 0 -0.6375 2.5625 0.0990 O 0 0 -2.4718 -1.1489 0.5874 O 0 0 -7.4458 -2.4621 1.6131 H 0 0 -8.7951 -1.7335 2.5169 H 0 0 -9.1122 -2.6238 1.0086 H 0 0 -7.3569 2.9973 -0.1540 H 0 0 -8.4477 1.8984 0.7240 H 0 0 -6.7748 2.1289 1.2866 H 0 0 -7.5369 -0.0112 -2.3389 H 0 0 -8.8928 0.6487 -1.3932 H 0 0 -7.8019 1.7476 -2.2711 H 0 0 -5.2831 2.0159 -1.4848 H 0 0 -4.8415 -0.6265 -0.0178 H 0 0 -1.2561 -2.2981 -1.4870 H 0 0 -2.9860 -2.0916 -1.8516 H 0 0 -1.7740 -1.0966 -2.6938 H 0 0 -0.1570 0.2641 2.4442 H 0 0 0.7108 1.7830 2.0465 H 0 0 0.4983 -2.0332 -1.8148 H 0 0 1.5493 -0.5896 -1.8136 H 0 0 3.5341 -0.8607 3.1847 H 0 0 2.3024 0.4204 3.2697 H 0 0 4.2404 1.6980 2.4882 H 0 0 5.8172 -1.6154 0.2219 H 0 0 4.9825 -2.0491 -1.2887 H 0 0 6.5534 3.2937 0.8682 H 0 0 5.0137 3.1104 1.7424 H 0 0 6.3431 1.9625 2.0310 H 0 0 4.1995 1.8839 -1.6727 H 0 0 3.7661 3.0647 -0.4132 H 0 0 5.2877 3.2472 -1.3185 H 0 0 7.9406 -0.2950 -2.3059 H 0 0 4.5402 -2.1235 1.9992 H 0 0 4.5453 -3.1073 0.5158 H 0 0 3.2543 -3.3227 1.7222 H 0 0 -0.8072 -1.4520 1.6484 H 0 0 -1.0575 -2.4381 0.1879 H 0 0 0.4632 -2.5730 1.1030 H 0 0 2.4049 0.5127 -0.9734 H 0 0 1.4616 1.8951 -0.3673 H 0 0 2.9380 1.3831 0.4848 H 0 0 -0.6482 3.2631 0.7654 H 0 0 -2.5554 -0.5362 1.3308 H 0 0 1 2 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 6 49 1 0 6 50 1 0 6 51 1 0 7 52 1 0 7 53 1 0 7 54 1 0 8 9 2 0 8 55 1 0 9 10 1 0 9 56 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 12 45 1 0 13 57 1 0 13 58 1 0 13 59 1 0 14 15 1 0 14 20 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 44 1 0 18 19 1 0 18 60 1 0 18 61 1 0 19 25 1 0 19 20 1 0 19 43 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 62 1 0 21 63 1 0 22 23 2 0 22 24 1 0 24 30 1 0 24 25 1 0 24 41 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 64 1 0 27 65 1 0 28 29 2 0 28 66 1 0 29 37 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 67 1 0 32 68 1 0 33 34 1 0 33 35 1 0 33 40 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 38 69 1 0 38 70 1 0 38 71 1 0 39 72 1 0 39 73 1 0 39 74 1 0 40 75 1 0 41 76 1 0 41 77 1 0 41 78 1 0 42 79 1 0 42 80 1 0 42 81 1 0 43 82 1 0 43 83 1 0 43 84 1 0 44 85 1 0 45 86 1 0 M END > Phyto_00222 > Cucurbitacin B $$$$ Phyto_00223 SciTegic07211614013D 84 87 0 0 0 0 999 V2000 -7.8038 -3.0901 1.8400 C 0 0 -8.0351 -1.7906 1.1128 C 0 0 -9.1553 -1.3516 1.0017 O 0 0 -6.9967 -1.1209 0.5885 O 0 0 -7.2939 0.1235 -0.0981 C 0 0 -7.9612 1.0967 0.8758 C 0 0 -8.2383 -0.1533 -1.2696 C 0 0 -6.0149 0.7292 -0.6162 C 0 0 -4.8509 0.1111 -0.4064 C 0 0 -3.6096 0.6989 -0.9092 C 0 0 -3.6381 1.7486 -1.5170 O 0 0 -2.2952 0.0009 -0.6722 C 0 0 1 0 0 0 -2.0104 -0.9570 -1.8307 C 0 0 -1.1767 1.0381 -0.5821 C 0 0 1 0 0 0 -1.2291 1.7128 -1.4269 H 0 0 -1.2688 1.8099 0.7605 C 0 0 1 0 0 0 -1.9511 1.2897 1.4378 H 0 0 0.1620 1.8351 1.3634 C 0 0 1.0446 1.4457 0.1579 C 0 0 2 0 0 0 0.1820 0.3373 -0.4800 C 0 0 2 0 0 0 0.8623 -0.0967 -1.7617 C 0 0 2.1233 -0.8193 -1.2765 C 0 0 2.3982 -1.9108 -1.7565 O 0 0 2.9900 -0.2038 -0.2199 C 0 0 2 0 0 0 2.4495 1.0240 0.4807 C 0 0 1 0 0 0 2.4733 0.8070 1.5752 H 0 0 3.3914 2.2234 0.2733 C 0 0 4.7764 1.8356 0.7467 C 0 0 5.2799 0.7264 0.2618 C 0 0 4.4378 -0.0871 -0.6743 C 0 0 1 0 0 0 4.3991 0.4606 -1.6112 H 0 0 5.0044 -1.4365 -0.9732 C 0 0 6.0387 -1.9614 -0.3293 C 0 0 6.8099 -1.1706 0.6314 C 0 0 7.5387 -1.7135 1.4388 O 0 0 6.6927 0.3380 0.6139 C 0 0 7.0909 0.8820 1.9940 C 0 0 7.6687 0.9149 -0.4284 C 0 0 6.4284 -3.2360 -0.6075 O 0 0 3.0971 -1.2803 0.8954 C 0 0 0.0000 -0.8664 0.4516 C 0 0 1.0618 2.6731 -0.7738 C 0 0 -1.7305 3.1412 0.5403 O 0 0 -2.3609 -0.7362 0.5502 O 0 0 -6.7390 -3.3229 1.8382 H 0 0 -8.1539 -2.9984 2.8682 H 0 0 -8.3513 -3.8889 1.3397 H 0 0 -8.1843 2.0308 0.3604 H 0 0 -8.8863 0.6586 1.2506 H 0 0 -7.2884 1.2939 1.7105 H 0 0 -7.7629 -0.8466 -1.9635 H 0 0 -9.1633 -0.5914 -0.8949 H 0 0 -8.4613 0.7808 -1.7851 H 0 0 -6.0403 1.6636 -1.1573 H 0 0 -4.8255 -0.8233 0.1347 H 0 0 -1.1285 -1.5545 -1.5997 H 0 0 -2.8669 -1.6150 -1.9771 H 0 0 -1.8328 -0.3839 -2.7407 H 0 0 0.4153 2.8455 1.6954 H 0 0 0.2753 1.1297 2.1767 H 0 0 1.1152 0.7302 -2.4131 H 0 0 0.2224 -0.7922 -2.3177 H 0 0 3.4846 2.4597 -0.7844 H 0 0 3.0596 3.0787 0.8502 H 0 0 5.2867 2.4803 1.4268 H 0 0 4.5584 -2.0193 -1.7707 H 0 0 8.1187 0.5941 2.2153 H 0 0 7.0102 1.9690 1.9932 H 0 0 6.4265 0.4688 2.7529 H 0 0 7.4233 0.5193 -1.4140 H 0 0 7.5853 2.0016 -0.4420 H 0 0 8.6884 0.6320 -0.1670 H 0 0 7.1895 -3.5359 -0.0920 H 0 0 3.2113 -2.2644 0.4408 H 0 0 3.9622 -1.0678 1.5236 H 0 0 2.1932 -1.2640 1.5042 H 0 0 0.9592 -1.3645 0.5931 H 0 0 -0.3783 -0.5259 1.4154 H 0 0 -0.7101 -1.5646 0.0086 H 0 0 0.0440 3.0369 -0.9144 H 0 0 1.6703 3.4596 -0.3274 H 0 0 1.4834 2.3910 -1.7386 H 0 0 -1.8070 3.6694 1.3466 H 0 0 -2.5391 -0.1914 1.3290 H 0 0 1 2 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 6 48 1 0 6 49 1 0 6 50 1 0 7 51 1 0 7 52 1 0 7 53 1 0 8 9 2 0 8 54 1 0 9 10 1 0 9 55 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 12 44 1 0 13 56 1 0 13 57 1 0 13 58 1 0 14 15 1 0 14 20 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 43 1 0 18 19 1 0 18 59 1 0 18 60 1 0 19 25 1 0 19 20 1 0 19 42 1 0 20 21 1 0 20 41 1 0 21 22 1 0 21 61 1 0 21 62 1 0 22 23 2 0 22 24 1 0 24 30 1 0 24 25 1 0 24 40 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 63 1 0 27 64 1 0 28 29 2 0 28 65 1 0 29 36 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 66 1 0 33 34 1 0 33 39 1 0 34 35 2 0 34 36 1 0 36 37 1 0 36 38 1 0 37 67 1 0 37 68 1 0 37 69 1 0 38 70 1 0 38 71 1 0 38 72 1 0 39 73 1 0 40 74 1 0 40 75 1 0 40 76 1 0 41 77 1 0 41 78 1 0 41 79 1 0 42 80 1 0 42 81 1 0 42 82 1 0 43 83 1 0 44 84 1 0 M END > Phyto_00223 > Cucurbitacin E $$$$ Phyto_00224 SciTegic07211614013D 100104 0 0 0 0 999 V2000 -1.7317 -3.1115 1.4668 C 0 0 -1.4104 -2.3712 0.2303 C 0 0 1 0 0 0 -2.4978 -2.7330 -0.8389 C 0 0 -3.7096 -2.0688 -0.3316 C 0 0 1 0 0 0 -4.2059 -1.5359 -1.1494 H 0 0 -4.6559 -2.9283 0.2512 O 0 0 -3.2897 -0.9294 0.7387 C 0 0 2 0 0 0 -3.9967 0.3908 0.4452 C 0 0 2 0 0 0 -5.4738 0.2374 0.7014 C 0 0 -6.4352 1.0294 -0.0652 C 0 0 -7.7433 0.8935 0.1617 C 0 0 -8.7338 1.7096 -0.6282 C 0 0 -9.6675 0.7732 -1.3978 C 0 0 -8.0333 2.5472 -1.5500 O 0 0 -9.5558 2.5777 0.3266 C 0 0 -5.8656 -0.5432 1.5437 O 0 0 -3.7852 0.7510 -0.9214 O 0 0 -3.4324 1.4846 1.3541 C 0 0 -3.4915 -1.2345 1.7442 H 0 0 -1.8119 -0.8331 0.4440 C 0 0 2 0 0 0 -1.5828 -0.0292 -0.8373 C 0 0 -0.9429 -0.3189 1.5204 C 0 0 0.4859 -0.2695 0.8779 C 0 0 0.9541 -1.4628 0.1169 C 0 0 2 0 0 0 1.3519 -0.9062 -1.2855 C 0 0 0.0114 -2.5071 -0.1899 C 0 0 1 0 0 0 0.0068 -2.7773 -1.2674 H 0 0 0.5171 -3.8798 0.4724 C 0 0 1.9232 -4.1025 -0.0318 C 0 0 2.8478 -3.1633 0.1238 C 0 0 2.3776 -1.9179 0.6127 C 0 0 1 0 0 0 2.1858 -1.9677 1.7389 H 0 0 3.3808 -0.8023 0.4830 C 0 0 4.5009 -0.9036 -0.2032 C 0 0 5.2561 0.2101 -0.4087 O 0 0 4.7707 1.4345 0.1455 C 0 0 1 0 0 0 4.6002 1.3073 1.2145 H 0 0 5.8043 2.5415 -0.0784 C 0 0 2 0 0 0 6.0055 2.6416 -1.1450 H 0 0 7.0139 2.2111 0.6069 O 0 0 5.2514 3.8629 0.4644 C 0 0 1 0 0 0 5.0966 3.7789 1.5401 H 0 0 6.1795 4.9157 0.1957 O 0 0 3.9166 4.1661 -0.2232 C 0 0 2 0 0 0 4.0798 4.2990 -1.2927 H 0 0 3.3560 5.3596 0.3275 O 0 0 2.9560 2.9964 0.0063 C 0 0 1 0 0 0 2.7614 2.8898 1.0735 H 0 0 1.6407 3.2647 -0.7279 C 0 0 0.7037 2.2308 -0.4197 O 0 0 3.5439 1.7935 -0.4934 O 0 0 4.8373 -2.1359 -0.8048 C 0 0 4.2700 -3.5090 -0.2915 C 0 0 5.0437 -3.9496 0.8934 C 0 0 4.3384 -4.4999 -1.4158 C 0 0 5.7080 -2.2550 -1.6939 O 0 0 1.1894 0.7972 1.0400 O 0 0 -2.7989 -3.0294 1.6725 H 0 0 -1.4655 -4.1611 1.3414 H 0 0 -1.1677 -2.6907 2.2992 H 0 0 -2.6187 -3.8269 -0.8638 H 0 0 -2.1816 -2.3896 -1.8638 H 0 0 -5.0283 -3.5768 -0.3618 H 0 0 -6.0865 1.7242 -0.8149 H 0 0 -8.0920 0.1987 0.9114 H 0 0 -10.2018 0.1343 -0.6946 H 0 0 -10.3839 1.3634 -1.9691 H 0 0 -9.0819 0.1547 -2.0780 H 0 0 -7.4902 2.0630 -2.1870 H 0 0 -8.8907 3.2449 0.8749 H 0 0 -10.2723 3.1680 -0.2448 H 0 0 -10.0901 1.9389 1.0297 H 0 0 -4.1188 0.1015 -1.5554 H 0 0 -2.3971 1.6870 1.0794 H 0 0 -4.0231 2.3934 1.2389 H 0 0 -3.4748 1.1528 2.3915 H 0 0 -1.8991 1.0021 -0.6807 H 0 0 -0.5238 -0.0494 -1.0945 H 0 0 -2.1625 -0.4676 -1.6497 H 0 0 -1.1967 0.6501 1.8220 H 0 0 -0.8914 -0.9190 2.4696 H 0 0 0.4682 -0.8594 -1.9218 H 0 0 1.7725 0.0932 -1.1738 H 0 0 2.0929 -1.5635 -1.7404 H 0 0 0.6236 -3.7260 1.5264 H 0 0 -0.1103 -4.6492 0.2009 H 0 0 2.1062 -5.1629 -0.3808 H 0 0 3.1727 0.2029 0.9407 H 0 0 7.4170 1.3818 0.3157 H 0 0 7.0496 4.7849 0.5969 H 0 0 3.9149 6.1416 0.2221 H 0 0 1.2376 4.2266 -0.4113 H 0 0 1.8217 3.2825 -1.8026 H 0 0 -0.1549 2.3365 -0.8519 H 0 0 4.5708 -4.8296 1.3294 H 0 0 6.0616 -4.1962 0.5915 H 0 0 5.0677 -3.1471 1.6306 H 0 0 3.8321 -4.0923 -2.2908 H 0 0 5.3816 -4.7005 -1.6604 H 0 0 3.8515 -5.4270 -1.1132 H 0 0 1 2 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 20 1 0 2 26 1 0 2 3 1 0 3 4 1 0 3 61 1 0 3 62 1 0 4 5 1 0 4 6 1 0 4 7 1 0 6 63 1 0 7 8 1 0 7 19 1 0 7 20 1 0 8 9 1 0 8 17 1 0 8 18 1 0 9 10 1 0 9 16 2 0 10 11 2 0 10 64 1 0 11 12 1 0 11 65 1 0 12 13 1 0 12 14 1 0 12 15 1 0 13 66 1 0 13 67 1 0 13 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 15 72 1 0 17 73 1 0 18 74 1 0 18 75 1 0 18 76 1 0 20 21 1 0 20 22 1 0 21 77 1 0 21 78 1 0 21 79 1 0 22 23 1 0 22 80 1 0 22 81 1 0 23 24 1 0 23 57 2 0 24 31 1 0 24 25 1 0 24 26 1 0 25 82 1 0 25 83 1 0 25 84 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 85 1 0 28 86 1 0 29 30 2 0 29 87 1 0 30 53 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 2 0 33 88 1 0 34 35 1 0 34 52 1 0 35 36 1 0 36 37 1 0 36 51 1 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 40 89 1 0 41 42 1 0 41 43 1 0 41 44 1 0 43 90 1 0 44 45 1 0 44 46 1 0 44 47 1 0 46 91 1 0 47 48 1 0 47 49 1 0 47 51 1 0 49 50 1 0 49 92 1 0 49 93 1 0 50 94 1 0 52 53 1 0 52 56 2 0 53 54 1 0 53 55 1 0 54 95 1 0 54 96 1 0 54 97 1 0 55 98 1 0 55 99 1 0 55100 1 0 M END > Phyto_00224 > Cucurbitacin E-2-O-glucoside $$$$ Phyto_00225 SciTegic07211614013D 79 82 0 0 0 0 999 V2000 0.1540 2.2338 -1.3473 C 0 0 0.2725 1.3165 -0.1146 C 0 0 1 0 0 0 -0.5809 1.9733 0.9918 C 0 0 -2.0318 1.6950 0.5135 C 0 0 2 0 0 0 -2.6410 1.3446 1.3508 H 0 0 -1.9432 0.5860 -0.5676 C 0 0 1 0 0 0 -2.0852 0.9936 -1.5603 H 0 0 -0.5321 0.0244 -0.3651 C 0 0 1 0 0 0 0.1197 -0.7085 -1.5193 C 0 0 1.4527 -1.1899 -0.9369 C 0 0 1.7871 -2.3535 -1.1146 O 0 0 2.3178 -0.2531 -0.1494 C 0 0 2 0 0 0 1.7186 1.0867 0.2197 C 0 0 1 0 0 0 1.8089 1.1858 1.3277 H 0 0 2.5565 2.2348 -0.3707 C 0 0 3.9871 2.0785 0.1001 C 0 0 4.5504 0.9102 -0.0924 C 0 0 3.7303 -0.1813 -0.7115 C 0 0 1 0 0 0 3.6073 0.0797 -1.7584 H 0 0 4.3831 -1.5240 -0.6634 C 0 0 5.4826 -1.7851 0.0313 C 0 0 6.2349 -0.7129 0.6849 C 0 0 7.0389 -0.9640 1.5614 O 0 0 6.0031 0.7211 0.2604 C 0 0 6.4219 1.6515 1.4084 C 0 0 6.8839 1.0414 -0.9617 C 0 0 5.9545 -3.0610 0.0901 O 0 0 2.5571 -0.9670 1.2098 C 0 0 -0.5795 -0.8800 0.8716 C 0 0 -2.9829 -0.5002 -0.2958 C 0 0 2 0 0 0 -2.6798 -1.7246 -1.1617 C 0 0 -4.3559 0.0237 -0.6297 C 0 0 -4.4916 0.8583 -1.4999 O 0 0 -5.5247 -0.4737 0.0951 C 0 0 -6.7406 -0.0097 -0.2006 C 0 0 -7.9450 -0.5223 0.5462 C 0 0 -8.6387 0.6422 1.2559 C 0 0 -8.9183 -1.1713 -0.4398 C 0 0 -7.5300 -1.4898 1.5125 O 0 0 -2.9366 -0.8693 1.0840 O 0 0 -2.6026 2.8817 -0.0342 O 0 0 -0.8938 2.4821 -1.5161 H 0 0 0.7211 3.1486 -1.1753 H 0 0 0.5511 1.7194 -2.2224 H 0 0 -0.3899 3.0495 1.0156 H 0 0 -0.3774 1.5311 1.9588 H 0 0 0.2791 -0.0827 -2.3882 H 0 0 -0.4906 -1.5687 -1.8194 H 0 0 2.5829 2.1716 -1.4563 H 0 0 2.1876 3.1957 -0.0312 H 0 0 4.4778 2.9167 0.5417 H 0 0 3.9464 -2.3318 -1.2390 H 0 0 7.4775 1.4991 1.6331 H 0 0 6.2592 2.6882 1.1136 H 0 0 5.8261 1.4276 2.2933 H 0 0 6.6242 0.3725 -1.7821 H 0 0 6.7179 2.0741 -1.2685 H 0 0 7.9330 0.9045 -0.6993 H 0 0 6.7590 -3.1588 0.6176 H 0 0 2.7244 -2.0302 1.0373 H 0 0 3.4314 -0.5360 1.6976 H 0 0 1.6833 -0.8356 1.8480 H 0 0 0.4200 -1.2603 1.0821 H 0 0 -0.9380 -0.3073 1.7269 H 0 0 -1.2544 -1.7154 0.6851 H 0 0 -1.7455 -2.1798 -0.8330 H 0 0 -3.4898 -2.4475 -1.0652 H 0 0 -2.5879 -1.4188 -2.2039 H 0 0 -5.4039 -1.2166 0.8697 H 0 0 -6.8614 0.7331 -0.9752 H 0 0 -8.9552 1.3802 0.5188 H 0 0 -9.5098 0.2715 1.7961 H 0 0 -7.9452 1.1046 1.9583 H 0 0 -8.4241 -2.0009 -0.9453 H 0 0 -9.7895 -1.5421 0.1004 H 0 0 -9.2349 -0.4334 -1.1769 H 0 0 -7.0816 -2.2578 1.1327 H 0 0 -3.1196 -0.1404 1.6925 H 0 0 -2.6818 3.6084 0.5988 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 8 1 0 2 13 1 0 2 3 1 0 3 4 1 0 3 45 1 0 3 46 1 0 4 5 1 0 4 6 1 0 4 41 1 0 6 7 1 0 6 8 1 0 6 30 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 47 1 0 9 48 1 0 10 11 2 0 10 12 1 0 12 18 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 49 1 0 15 50 1 0 16 17 2 0 16 51 1 0 17 24 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 52 1 0 21 22 1 0 21 27 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 26 1 0 25 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 28 60 1 0 28 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 29 65 1 0 30 31 1 0 30 32 1 0 30 40 1 0 31 66 1 0 31 67 1 0 31 68 1 0 32 33 2 0 32 34 1 0 34 35 2 0 34 69 1 0 35 36 1 0 35 70 1 0 36 37 1 0 36 38 1 0 36 39 1 0 37 71 1 0 37 72 1 0 37 73 1 0 38 74 1 0 38 75 1 0 38 76 1 0 39 77 1 0 40 78 1 0 41 79 1 0 M END > Phyto_00225 > Cucurbitacin I $$$$ Phyto_00226 SciTegic07211614013D 19 19 0 0 0 0 999 V2000 0.8345 -0.8238 0.9055 C 0 0 2.2350 -0.7195 0.2736 C 0 0 2.1790 0.3667 -0.7286 N 0 0 0.7566 0.4597 -1.1460 C 0 0 -0.0166 0.2430 0.1791 C 0 0 1 0 0 0 -1.4062 -0.2750 -0.0885 C 0 0 -1.6016 -1.4644 -0.1734 O 0 0 -2.4268 0.5848 -0.2325 O 0 0 -0.0687 1.4863 0.9598 N 0 0 0.4178 -1.8172 0.7399 H 0 0 0.8840 -0.6080 1.9727 H 0 0 2.9715 -0.4796 1.0405 H 0 0 2.4940 -1.6602 -0.2124 H 0 0 2.4980 1.2391 -0.3346 H 0 0 0.5146 -0.3230 -1.8650 H 0 0 0.5386 1.4433 -1.5622 H 0 0 -3.2998 0.2053 -0.4029 H 0 0 -0.6234 2.1857 0.4893 H 0 0 -0.4175 1.3143 1.8908 H 0 0 1 5 1 0 1 2 1 0 1 10 1 0 1 11 1 0 2 3 1 0 2 12 1 0 2 13 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 15 1 0 4 16 1 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 8 17 1 0 9 18 1 0 9 19 1 0 M END > Phyto_00226 > Cucurbitin $$$$ Phyto_00227 SciTegic07211614013D 59 61 0 0 0 0 999 V2000 5.7533 1.5353 3.0267 C 0 0 4.8759 1.3340 1.9168 O 0 0 5.4249 0.8379 0.7800 C 0 0 4.6233 0.6146 -0.3499 C 0 0 5.2035 0.0956 -1.5174 C 0 0 6.5607 -0.1807 -1.5463 C 0 0 7.3409 0.0432 -0.4272 C 0 0 6.7789 0.5494 0.7301 C 0 0 4.4391 -0.1303 -2.6150 O 0 0 5.0985 -0.6598 -3.7669 C 0 0 3.1844 0.9167 -0.3088 C 0 0 2.7859 2.0208 -0.6245 O 0 0 2.3077 -0.0308 0.0788 O 0 0 0.9033 0.3376 0.0953 C 0 0 0.0804 -0.8396 0.5514 C 0 0 -1.2984 -0.7263 0.6472 C 0 0 -2.0553 -1.8080 1.0730 C 0 0 -1.4367 -3.0014 1.3906 C 0 0 -0.0575 -3.1147 1.2947 C 0 0 0.6997 -2.0315 0.8746 C 0 0 0.5521 -4.2878 1.6132 O 0 0 -1.9079 0.4469 0.3292 O 0 0 -3.3310 0.4925 0.4509 C 0 0 1 0 0 0 -3.6190 0.1991 1.4604 H 0 0 -3.8218 1.9158 0.1733 C 0 0 1 0 0 0 -3.4992 2.2248 -0.8210 H 0 0 -5.3518 1.9430 0.2465 C 0 0 2 0 0 0 -5.6733 1.6820 1.2548 H 0 0 -5.9181 0.9276 -0.7508 C 0 0 1 0 0 0 -5.6388 1.2163 -1.7641 H 0 0 -5.3461 -0.4574 -0.4373 C 0 0 2 0 0 0 -5.6605 -0.7632 0.5605 H 0 0 -3.9191 -0.4055 -0.4924 O 0 0 -5.8601 -1.4665 -1.4661 C 0 0 -5.4201 -2.7780 -1.1079 O 0 0 -7.3423 0.8924 -0.6397 O 0 0 -5.8246 3.2508 -0.0823 O 0 0 -3.2806 2.8068 1.1507 O 0 0 5.1881 1.9345 3.8689 H 0 0 6.2047 0.5845 3.3101 H 0 0 6.5362 2.2404 2.7477 H 0 0 7.0101 -0.5767 -2.4450 H 0 0 8.3973 -0.1792 -0.4571 H 0 0 7.3977 0.7201 1.5986 H 0 0 5.8773 0.0313 -4.0895 H 0 0 5.5465 -1.6220 -3.5189 H 0 0 4.3746 -0.7925 -4.5710 H 0 0 0.5929 0.6312 -0.9075 H 0 0 0.7547 1.1722 0.7806 H 0 0 -3.1286 -1.7183 1.1522 H 0 0 -2.0265 -3.8450 1.7174 H 0 0 1.7735 -2.1199 0.7996 H 0 0 0.8084 -4.3581 2.5429 H 0 0 -6.9496 -1.4417 -1.4865 H 0 0 -5.4723 -1.2098 -2.4519 H 0 0 -5.7099 -3.4703 -1.7176 H 0 0 -7.7724 1.7384 -0.8254 H 0 0 -5.5044 3.9452 0.5096 H 0 0 -2.3142 2.8362 1.1637 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 9 1 0 6 7 1 0 6 42 1 0 7 8 2 0 7 43 1 0 8 44 1 0 9 10 1 0 10 45 1 0 10 46 1 0 10 47 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 48 1 0 14 49 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 22 1 0 17 18 2 0 17 50 1 0 18 19 1 0 18 51 1 0 19 20 2 0 19 21 1 0 20 52 1 0 21 53 1 0 22 23 1 0 23 24 1 0 23 33 1 0 23 25 1 0 25 26 1 0 25 27 1 0 25 38 1 0 27 28 1 0 27 29 1 0 27 37 1 0 29 30 1 0 29 31 1 0 29 36 1 0 31 32 1 0 31 33 1 0 31 34 1 0 34 35 1 0 34 54 1 0 34 55 1 0 35 56 1 0 36 57 1 0 37 58 1 0 38 59 1 0 M END > Phyto_00227 > Curculigoside $$$$ Phyto_00228 SciTegic07211614013D 47 48 0 0 0 0 999 V2000 -8.2605 -2.3546 0.0011 C 0 0 -8.4592 -0.9394 0.0022 O 0 0 -7.3451 -0.1595 0.0042 C 0 0 -7.4669 1.2300 0.0054 C 0 0 -6.3321 2.0311 0.0079 C 0 0 -5.0801 1.4579 0.0093 C 0 0 -4.9491 0.0634 0.0081 C 0 0 -6.0943 -0.7433 -0.0002 C 0 0 -3.6160 -0.5508 0.0097 C 0 0 -2.5091 0.2318 0.0122 C 0 0 -1.2305 -0.3572 0.0136 C 0 0 -1.1190 -1.5668 0.0127 O 0 0 0.0000 0.5128 0.0102 C 0 0 1.2304 -0.3572 0.0058 C 0 0 1.1190 -1.5668 0.0055 O 0 0 2.5091 0.2318 0.0020 C 0 0 3.6159 -0.5508 -0.0020 C 0 0 4.9491 0.0634 -0.0059 C 0 0 6.0943 -0.7433 -0.0042 C 0 0 7.3451 -0.1595 -0.0138 C 0 0 7.4669 1.2300 -0.0135 C 0 0 6.3320 2.0311 -0.0094 C 0 0 5.0801 1.4579 -0.0056 C 0 0 8.6987 1.8015 -0.0167 O 0 0 8.4592 -0.9394 -0.0183 O 0 0 8.2604 -2.3545 -0.0183 C 0 0 -8.6987 1.8015 0.0035 O 0 0 -7.7001 -2.6421 -0.8885 H 0 0 -7.7021 -2.6437 0.8915 H 0 0 -9.2276 -2.8573 -0.0005 H 0 0 -6.4320 3.1065 0.0084 H 0 0 -4.1996 2.0833 0.0109 H 0 0 -5.9988 -1.8191 -0.0057 H 0 0 -3.5169 -1.6263 0.0088 H 0 0 -2.6082 1.3073 0.0130 H 0 0 -0.0028 1.1426 -0.8795 H 0 0 0.0028 1.1417 0.9005 H 0 0 2.6082 1.3073 0.0022 H 0 0 3.5169 -1.6263 -0.0022 H 0 0 5.9988 -1.8191 0.0001 H 0 0 6.4320 3.1065 -0.0088 H 0 0 4.1996 2.0833 -0.0021 H 0 0 9.0582 1.9662 0.8658 H 0 0 7.7043 -2.6434 0.8735 H 0 0 7.6978 -2.6424 -0.9064 H 0 0 9.2276 -2.8573 -0.0221 H 0 0 -9.0540 1.9675 -0.8804 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 27 1 0 5 6 2 0 5 31 1 0 6 7 1 0 6 32 1 0 7 8 2 0 7 9 1 0 8 33 1 0 9 10 2 0 9 34 1 0 10 11 1 0 10 35 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 36 1 0 13 37 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 38 1 0 17 18 1 0 17 39 1 0 18 23 1 0 18 19 2 0 19 20 1 0 19 40 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 24 1 0 22 23 2 0 22 41 1 0 23 42 1 0 24 43 1 0 25 26 1 0 26 44 1 0 26 45 1 0 26 46 1 0 27 47 1 0 M END > Phyto_00228 > Curcumin $$$$ Phyto_00229 SciTegic07211614013D 41 43 0 0 0 0 999 V2000 0.7866 2.8857 -0.2751 C 0 0 1.5328 1.6522 -0.7873 C 0 0 1 0 0 0 1.7108 1.7347 -1.8595 H 0 0 2.8757 1.4820 -0.0300 C 0 0 2.8378 0.0673 0.6134 C 0 0 1.8446 -0.6847 -0.2770 C 0 0 2 0 0 0 2.3047 -0.9561 -1.2271 H 0 0 0.7425 0.3922 -0.4794 C 0 0 -0.0404 0.5644 0.8379 C 0 0 -1.2446 -0.3913 0.6700 C 0 0 2 0 0 0 -1.2685 -1.1250 1.4757 H 0 0 -0.9670 -1.0779 -0.6915 C 0 0 1 0 0 0 -0.1814 -0.1050 -1.4316 O 0 0 -0.1051 -2.3172 -0.3922 C 0 0 1.1517 -1.8624 0.3477 C 0 0 1.5880 -2.4492 1.4346 C 0 0 -2.1780 -1.4289 -1.3642 O 0 0 -2.5556 0.3959 0.6201 C 0 0 -2.7712 1.1126 1.9546 C 0 0 -2.4884 1.4275 -0.5078 C 0 0 0.7416 2.8571 0.8136 H 0 0 1.3117 3.7863 -0.5935 H 0 0 -0.2252 2.8926 -0.6804 H 0 0 3.7104 1.5540 -0.7272 H 0 0 2.9676 2.2433 0.7447 H 0 0 3.8215 -0.4006 0.5752 H 0 0 2.4766 0.1199 1.6405 H 0 0 -0.3803 1.5939 0.9506 H 0 0 0.5693 0.2673 1.6912 H 0 0 0.1747 -2.8041 -1.3264 H 0 0 -0.6663 -3.0136 0.2309 H 0 0 2.4825 -2.0889 1.9209 H 0 0 1.0532 -3.2933 1.8444 H 0 0 -2.0423 -1.8603 -2.2189 H 0 0 -3.3838 -0.2888 0.4374 H 0 0 -3.6643 1.7344 1.8929 H 0 0 -2.8962 0.3748 2.7472 H 0 0 -1.9067 1.7391 2.1743 H 0 0 -1.6602 2.1122 -0.3251 H 0 0 -2.3348 0.9170 -1.4585 H 0 0 -3.4224 1.9883 -0.5433 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 8 1 0 2 4 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 15 1 0 6 8 1 0 8 13 1 0 8 9 1 0 9 10 1 0 9 28 1 0 9 29 1 0 10 11 1 0 10 12 1 0 10 18 1 0 12 13 1 0 12 14 1 0 12 17 1 0 14 15 1 0 14 30 1 0 14 31 1 0 15 16 2 0 16 32 1 0 16 33 1 0 17 34 1 0 18 19 1 0 18 20 1 0 18 35 1 0 19 36 1 0 19 37 1 0 19 38 1 0 20 39 1 0 20 40 1 0 20 41 1 0 M END > Phyto_00229 > Curcumol $$$$ Phyto_00230 SciTegic07211614013D 82 88 0 0 0 0 999 V2000 4.5317 -4.5839 1.1327 C 0 0 4.7787 -3.5574 0.0587 N 0 0 6.1052 -2.9701 0.4167 C 0 0 6.4166 -1.9506 -0.6935 C 0 0 5.3990 -0.8494 -0.4868 C 0 0 5.7639 0.4542 -0.7599 C 0 0 4.8804 1.4854 -0.5346 C 0 0 3.6003 1.2028 -0.0137 C 0 0 3.2505 -0.1084 0.2171 C 0 0 4.1424 -1.1637 -0.0190 C 0 0 3.7006 -2.5567 0.2609 C 0 0 1 0 0 0 3.3306 -2.6713 1.2744 H 0 0 2.5741 -2.9272 -0.7367 C 0 0 1.2386 -2.4871 -0.2055 C 0 0 0.9893 -2.4068 1.1494 C 0 0 -0.2242 -1.9364 1.6106 C 0 0 -1.2106 -1.5546 0.7036 C 0 0 -0.9852 -1.7119 -0.6528 C 0 0 0.2367 -2.1801 -1.1104 C 0 0 -2.3550 -1.0182 1.1769 O 0 0 -3.5453 -0.8864 0.5742 C 0 0 -4.0968 0.3831 0.3180 C 0 0 -3.2015 1.5768 0.4862 C 0 0 1 0 0 0 -2.8648 1.6280 1.5279 H 0 0 -1.9648 1.3211 -0.3906 C 0 0 -0.8177 2.2229 -0.0134 C 0 0 0.4846 1.7664 -0.0784 C 0 0 1.5445 2.5961 0.2422 C 0 0 1.2624 3.9227 0.6367 C 0 0 -0.0403 4.3786 0.7154 C 0 0 -1.0786 3.5158 0.3978 C 0 0 2.2899 4.7607 0.9403 O 0 0 2.8326 2.2657 0.2099 O 0 0 -3.8754 2.8456 0.1370 N 0 0 -5.2892 2.8322 0.6198 C 0 0 -6.0984 1.8146 -0.1824 C 0 0 -5.3984 0.4797 -0.1164 C 0 0 -6.1128 -0.6538 -0.4676 C 0 0 -5.5265 -1.9035 -0.3540 C 0 0 -4.2479 -2.0211 0.1748 C 0 0 -3.6930 -3.2540 0.3361 O 0 0 -6.2021 -3.0130 -0.7564 O 0 0 -7.5129 -2.8163 -1.2905 C 0 0 -3.9803 2.9091 -1.3587 C 0 0 5.2345 2.7690 -0.8093 O 0 0 6.5463 2.9818 -1.3348 C 0 0 4.4444 -4.0858 2.0983 H 0 0 3.6084 -5.1213 0.9163 H 0 0 5.3637 -5.2876 1.1609 H 0 0 6.8426 -3.7634 0.4280 H 0 0 6.0204 -2.4798 1.3787 H 0 0 6.2880 -2.4047 -1.6729 H 0 0 7.4247 -1.5593 -0.5784 H 0 0 6.7477 0.6671 -1.1544 H 0 0 2.2630 -0.3299 0.5942 H 0 0 2.5628 -4.0069 -0.9011 H 0 0 2.7611 -2.4322 -1.6949 H 0 0 1.7305 -2.7250 1.8678 H 0 0 -0.4119 -1.8637 2.6722 H 0 0 -1.7668 -1.4706 -1.3596 H 0 0 0.4152 -2.2900 -2.1700 H 0 0 -1.6184 0.2880 -0.2112 H 0 0 -2.1515 1.3675 -1.4557 H 0 0 0.6707 0.7471 -0.3824 H 0 0 -0.2517 5.3929 1.0214 H 0 0 -2.0919 3.8776 0.4697 H 0 0 2.5478 4.7452 1.8722 H 0 0 -5.6916 3.8361 0.4955 H 0 0 -5.2733 2.5647 1.6761 H 0 0 -6.2966 2.1171 -1.2012 H 0 0 -7.0880 1.6956 0.3045 H 0 0 -7.1258 -0.5603 -0.8308 H 0 0 -3.8955 -3.6683 1.1860 H 0 0 -7.9388 -3.7794 -1.5719 H 0 0 -8.1451 -2.3455 -0.5377 H 0 0 -7.4545 -2.1741 -2.1693 H 0 0 -4.5740 3.7772 -1.6447 H 0 0 -2.9826 2.9933 -1.7896 H 0 0 -4.4603 2.0029 -1.7280 H 0 0 7.2866 2.6200 -0.6213 H 0 0 6.6532 2.4409 -2.2751 H 0 0 6.6995 4.0468 -1.5089 H 0 0 1 2 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 50 1 0 3 51 1 0 4 5 1 0 4 52 1 0 4 53 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 54 1 0 7 8 2 0 7 45 1 0 8 33 1 0 8 9 1 0 9 10 2 0 9 55 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 56 1 0 13 57 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 58 1 0 16 17 2 0 16 59 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 60 1 0 19 61 1 0 20 21 1 0 21 40 1 0 21 22 2 0 22 37 1 0 22 23 1 0 23 24 1 0 23 25 1 0 23 34 1 0 25 26 1 0 25 62 1 0 25 63 1 0 26 31 1 0 26 27 2 0 27 28 1 0 27 64 1 0 28 29 2 0 28 33 1 0 29 30 1 0 29 32 1 0 30 31 2 0 30 65 1 0 31 66 1 0 32 67 1 0 34 35 1 0 34 44 1 0 35 36 1 0 35 68 1 0 35 69 1 0 36 37 1 0 36 70 1 0 36 71 1 0 37 38 2 0 38 39 1 0 38 72 1 0 39 40 2 0 39 42 1 0 40 41 1 0 41 73 1 0 42 43 1 0 43 74 1 0 43 75 1 0 43 76 1 0 44 77 1 0 44 78 1 0 44 79 1 0 45 46 1 0 46 80 1 0 46 81 1 0 46 82 1 0 M END > Phyto_00230 > (-)-Curine $$$$ Phyto_00231 SciTegic07211614013D 49 52 0 0 0 0 999 V2000 -6.4483 0.7677 -0.4159 O 0 0 -5.1999 0.2823 -0.1919 C 0 0 -4.1278 1.1477 -0.1782 C 0 0 -2.8345 0.6548 0.0528 C 0 0 -1.8770 1.4069 0.0693 O 0 3 -0.7325 1.0695 0.2670 C 0 0 0.3229 2.1060 0.2627 C 0 0 0.3768 3.0449 -0.7689 C 0 0 1.3648 4.0115 -0.7688 C 0 0 1.4203 4.9274 -1.7726 O 0 0 2.3041 4.0472 0.2598 C 0 0 3.2746 4.9982 0.2591 O 0 0 2.2501 3.1137 1.2850 C 0 0 1.2633 2.1506 1.2932 C 0 0 -0.3623 -0.2685 0.4937 C 0 0 0.9361 -0.6108 0.7054 O 0 0 1.2135 -1.9941 0.9327 C 0 0 2 0 0 0 0.5243 -2.4020 1.6721 H 0 0 2.6744 -2.1800 1.3990 C 0 0 1 0 0 0 3.0525 -1.2635 1.8520 H 0 0 2.7716 -3.2688 2.3194 O 0 0 3.4458 -2.4995 0.0989 C 0 0 2 0 0 0 3.9032 -3.4871 0.1592 H 0 0 4.4392 -1.5034 -0.1516 O 0 0 2.3596 -2.4689 -0.9991 C 0 0 1 0 0 0 2.3243 -1.4868 -1.4706 H 0 0 2.6280 -3.5535 -2.0442 C 0 0 1.6823 -3.4337 -3.1088 O 0 0 1.1231 -2.7369 -0.3026 O 0 0 -1.3589 -1.2204 0.5001 C 0 0 -2.6632 -0.7362 0.2679 C 0 0 -3.7752 -1.5978 0.2482 C 0 0 -3.6106 -2.9296 0.4538 O 0 0 -5.0223 -1.0863 0.0204 C 0 0 -6.9187 1.0289 0.3876 H 0 0 -4.2827 2.2034 -0.3450 H 0 0 -0.3521 3.0163 -1.5653 H 0 0 0.9097 5.7305 -1.6010 H 0 0 3.0289 5.8113 0.7213 H 0 0 2.9795 3.1445 2.0809 H 0 0 1.2208 1.4279 2.0946 H 0 0 2.3050 -3.1216 3.1535 H 0 0 5.1135 -1.4381 0.5385 H 0 0 3.6369 -3.4354 -2.4395 H 0 0 2.5317 -4.5357 -1.5815 H 0 0 1.7931 -4.0912 -3.8092 H 0 0 -1.1547 -2.2670 0.6711 H 0 0 -3.6718 -3.1949 1.3817 H 0 0 -5.8771 -1.7461 0.0049 H 0 0 1 2 1 0 1 35 1 0 2 34 1 0 2 3 2 0 3 4 1 0 3 36 1 0 4 31 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 15 2 0 7 14 1 0 7 8 2 0 8 9 1 0 8 37 1 0 9 10 1 0 9 11 2 0 10 38 1 0 11 12 1 0 11 13 1 0 12 39 1 0 13 14 2 0 13 40 1 0 14 41 1 0 15 16 1 0 15 30 1 0 16 17 1 0 17 18 1 0 17 29 1 0 17 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 21 42 1 0 22 23 1 0 22 24 1 0 22 25 1 0 24 43 1 0 25 26 1 0 25 27 1 0 25 29 1 0 27 28 1 0 27 44 1 0 27 45 1 0 28 46 1 0 30 31 2 0 30 47 1 0 31 32 1 0 32 33 1 0 32 34 2 0 33 48 1 0 34 49 1 0 M CHG 1 5 1 M END > Phyto_00231 > Cyanidin 3-arabinoside $$$$ Phyto_00232 SciTegic07211614013D 32 34 0 0 0 0 999 V2000 -2.1357 1.2004 -0.9577 C 0 0 -3.4775 1.5167 -0.9792 C 0 0 -4.3784 0.7836 -0.2200 C 0 0 -3.9290 -0.2680 0.5762 C 0 0 -2.5842 -0.5860 0.6062 C 0 0 -1.6791 0.1481 -0.1622 C 0 0 -0.2390 -0.1887 -0.1339 C 0 0 0.1416 -1.5344 -0.2850 C 0 0 1.4875 -1.8297 -0.2614 C 0 0 2.3482 -0.7281 -0.0736 C 0 0 3.7452 -0.8861 -0.0227 C 0 0 4.5427 0.2089 0.1616 C 0 0 3.9818 1.4801 0.2993 C 0 0 2.6169 1.6624 0.2528 C 0 0 1.7702 0.5592 0.0654 C 0 0 0.5619 0.7038 0.0231 O 0 3 4.7939 2.5532 0.4820 O 0 0 4.2982 -2.1188 -0.1553 O 0 0 -0.7881 -2.5115 -0.4541 O 0 0 -4.8135 -0.9815 1.3233 O 0 0 -5.7007 1.0956 -0.2483 O 0 0 -1.4371 1.7697 -1.5530 H 0 0 -3.8287 2.3339 -1.5918 H 0 0 -2.2345 -1.4010 1.2225 H 0 0 1.8582 -2.8379 -0.3740 H 0 0 5.6154 0.0897 0.2006 H 0 0 2.1993 2.6526 0.3607 H 0 0 5.0743 2.9786 -0.3399 H 0 0 4.5032 -2.3617 -1.0686 H 0 0 -1.0141 -2.6838 -1.3784 H 0 0 -4.9519 -0.6283 2.2127 H 0 0 -5.9657 1.7459 0.4166 H 0 0 1 6 1 0 1 2 2 0 1 22 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 21 1 0 4 5 1 0 4 20 1 0 5 6 2 0 5 24 1 0 6 7 1 0 7 16 1 0 7 8 2 0 8 9 1 0 8 19 1 0 9 10 2 0 9 25 1 0 10 15 1 0 10 11 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 26 1 0 13 14 2 0 13 17 1 0 14 15 1 0 14 27 1 0 15 16 2 0 17 28 1 0 18 29 1 0 19 30 1 0 20 31 1 0 21 32 1 0 M CHG 1 16 1 M END > Phyto_00232 > Cyanidin $$$$ Phyto_00233 SciTegic07211614013D 74 78 0 0 0 0 999 V2000 -4.4375 -3.0027 -0.8998 C 0 0 -5.7976 -3.2036 -0.7953 C 0 0 -6.5441 -2.4617 0.1092 C 0 0 -5.9211 -1.5147 0.9195 C 0 0 -4.5590 -1.3046 0.8148 C 0 0 -3.8085 -2.0512 -0.0952 C 0 0 -2.3495 -1.8347 -0.2064 C 0 0 -1.8697 -0.5167 -0.3130 C 0 0 -0.5074 -0.3328 -0.4105 C 0 0 0.2670 -1.5118 -0.4031 C 0 0 1.6698 -1.4716 -0.5021 C 0 0 2.3816 -2.6387 -0.4911 C 0 0 1.7277 -3.8676 -0.3826 C 0 0 0.3551 -3.9349 -0.2842 C 0 0 -0.4050 -2.7554 -0.2925 C 0 0 -1.6189 -2.7985 -0.2067 O 0 3 2.4558 -5.0140 -0.3743 O 0 0 2.3129 -0.2806 -0.6075 O 0 0 3.7382 -0.3193 -0.7035 C 0 0 1 0 0 0 4.0292 -0.9609 -1.5352 H 0 0 4.2725 1.0959 -0.9392 C 0 0 1 0 0 0 3.9475 1.7477 -0.1283 H 0 0 5.8032 1.0549 -0.9808 C 0 0 2 0 0 0 6.1288 0.4430 -1.8220 H 0 0 6.3225 0.4476 0.3260 C 0 0 1 0 0 0 6.0398 1.0869 1.1624 H 0 0 5.7089 -0.9425 0.5128 C 0 0 2 0 0 0 6.0259 -1.5924 -0.3029 H 0 0 4.2838 -0.8368 0.5116 O 0 0 6.1758 -1.5314 1.8456 C 0 0 5.6984 -2.8728 1.9669 O 0 0 7.7461 0.3375 0.2689 O 0 0 6.3131 2.3818 -1.1271 O 0 0 3.7741 1.5936 -2.1825 O 0 0 -2.7223 0.5421 -0.3148 O 0 0 -2.1412 1.8427 -0.4273 C 0 0 1 0 0 0 -1.5136 1.8847 -1.3175 H 0 0 -3.2521 2.8905 -0.5357 C 0 0 1 0 0 0 -3.9040 2.8218 0.3351 H 0 0 -2.6231 4.2859 -0.5954 C 0 0 2 0 0 0 -2.0102 4.3716 -1.4927 H 0 0 -1.7478 4.4928 0.6446 C 0 0 1 0 0 0 -2.3693 4.4564 1.5393 H 0 0 -0.6950 3.3831 0.7074 C 0 0 2 0 0 0 -0.0485 3.4454 -0.1679 H 0 0 -1.3462 2.1112 0.7294 O 0 0 0.1454 3.5480 1.9753 C 0 0 1.1998 2.5835 1.9765 O 0 0 -1.0984 5.7632 0.5642 O 0 0 -3.6546 5.2745 -0.6227 O 0 0 -4.0131 2.6586 -1.7228 O 0 0 -6.6541 -0.7930 1.8090 O 0 0 -7.8842 -2.6631 0.2087 O 0 0 -3.8589 -3.5815 -1.6045 H 0 0 -6.2831 -3.9397 -1.4189 H 0 0 -4.0756 -0.5675 1.4388 H 0 0 -0.0628 0.6480 -0.4919 H 0 0 3.4585 -2.6099 -0.5674 H 0 0 -0.1350 -4.8938 -0.2013 H 0 0 2.6058 -5.3910 -1.2520 H 0 0 7.2652 -1.5287 1.8822 H 0 0 5.7831 -0.9304 2.6658 H 0 0 5.9572 -3.3095 2.7900 H 0 0 8.2013 1.1818 0.1465 H 0 0 6.0183 2.8300 -1.9317 H 0 0 2.8094 1.6421 -2.2285 H 0 0 0.5707 4.5513 2.0013 H 0 0 -0.4854 3.3979 2.8514 H 0 0 1.7743 2.6298 2.7530 H 0 0 -1.7065 6.5138 0.5212 H 0 0 -4.2477 5.2031 -1.3831 H 0 0 -4.4367 1.7900 -1.7550 H 0 0 -7.0086 0.0317 1.4492 H 0 0 -8.1337 -3.3365 0.8563 H 0 0 1 6 1 0 1 2 2 0 1 54 1 0 2 3 1 0 2 55 1 0 3 4 2 0 3 53 1 0 4 5 1 0 4 52 1 0 5 6 2 0 5 56 1 0 6 7 1 0 7 16 1 0 7 8 2 0 8 9 1 0 8 35 1 0 9 10 2 0 9 57 1 0 10 15 1 0 10 11 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 58 1 0 13 14 2 0 13 17 1 0 14 15 1 0 14 59 1 0 15 16 2 0 17 60 1 0 18 19 1 0 19 20 1 0 19 29 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 34 1 0 23 24 1 0 23 25 1 0 23 33 1 0 25 26 1 0 25 27 1 0 25 32 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 1 0 30 61 1 0 30 62 1 0 31 63 1 0 32 64 1 0 33 65 1 0 34 66 1 0 35 36 1 0 36 37 1 0 36 46 1 0 36 38 1 0 38 39 1 0 38 40 1 0 38 51 1 0 40 41 1 0 40 42 1 0 40 50 1 0 42 43 1 0 42 44 1 0 42 49 1 0 44 45 1 0 44 46 1 0 44 47 1 0 47 48 1 0 47 67 1 0 47 68 1 0 48 69 1 0 49 70 1 0 50 71 1 0 51 72 1 0 52 73 1 0 53 74 1 0 M CHG 1 16 1 M END > Phyto_00233 > Cyanidin 3,5-diglucoside $$$$ Phyto_00234 SciTegic07211614013D 53 56 0 0 0 0 999 V2000 6.4114 -1.9205 -0.1221 O 0 0 5.0705 -1.7540 0.0145 C 0 0 4.5327 -0.4878 -0.0625 C 0 0 3.1483 -0.3066 0.0779 C 0 0 2.6578 0.8059 0.0118 O 0 3 1.4781 1.0518 0.1152 C 0 0 1.0349 2.4587 0.0054 C 0 0 -0.0403 2.7908 -0.8206 C 0 0 -0.4540 4.1062 -0.9164 C 0 0 -1.5044 4.4323 -1.7162 O 0 0 0.2086 5.0988 -0.1971 C 0 0 -0.1960 6.3922 -0.2957 O 0 0 1.2810 4.7689 0.6194 C 0 0 1.6947 3.4578 0.7230 C 0 0 0.5107 0.0561 0.3420 C 0 0 -0.8064 0.3714 0.4591 O 0 0 -1.7147 -0.7088 0.6825 C 0 0 1 0 0 0 -1.3998 -1.2732 1.5602 H 0 0 -3.1227 -0.1530 0.9111 C 0 0 2 0 0 0 -3.4223 0.4452 0.0506 H 0 0 -3.1296 0.6620 2.0849 O 0 0 -4.1015 -1.3175 1.0907 C 0 0 1 0 0 0 -3.8313 -1.8871 1.9799 H 0 0 -5.4293 -0.8085 1.2321 O 0 0 -4.0292 -2.2254 -0.1409 C 0 0 1 0 0 0 -4.6819 -3.0865 0.0025 H 0 0 -4.4460 -1.4960 -1.2969 O 0 0 -2.5868 -2.7025 -0.3296 C 0 0 1 0 0 0 -2.2833 -3.2931 0.5348 H 0 0 -2.4946 -3.5614 -1.5924 C 0 0 -1.1766 -4.1019 -1.7056 O 0 0 -1.7250 -1.5700 -0.4595 O 0 0 0.9403 -1.2500 0.4359 C 0 0 2.3305 -1.4440 0.2970 C 0 0 2.9055 -2.7258 0.3710 C 0 0 2.1221 -3.8144 0.5811 O 0 0 4.2578 -2.8687 0.2305 C 0 0 6.6990 -2.0642 -1.0340 H 0 0 5.1755 0.3637 -0.2300 H 0 0 -0.5503 2.0210 -1.3808 H 0 0 -1.2546 4.6481 -2.6251 H 0 0 0.2404 6.8880 -1.0020 H 0 0 1.7924 5.5409 1.1753 H 0 0 2.5292 3.2036 1.3597 H 0 0 -2.5297 1.4192 2.0416 H 0 0 -5.5459 -0.2192 1.9899 H 0 0 -5.3508 -1.1589 -1.2442 H 0 0 -3.2171 -4.3753 -1.5318 H 0 0 -2.7117 -2.9472 -2.4663 H 0 0 -1.0454 -4.6586 -2.4853 H 0 0 0.2581 -2.0702 0.6042 H 0 0 1.7941 -4.2255 -0.2304 H 0 0 4.7011 -3.8519 0.2866 H 0 0 1 2 1 0 1 38 1 0 2 37 1 0 2 3 2 0 3 4 1 0 3 39 1 0 4 34 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 15 2 0 7 14 1 0 7 8 2 0 8 9 1 0 8 40 1 0 9 10 1 0 9 11 2 0 10 41 1 0 11 12 1 0 11 13 1 0 12 42 1 0 13 14 2 0 13 43 1 0 14 44 1 0 15 16 1 0 15 33 1 0 16 17 1 0 17 18 1 0 17 32 1 0 17 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 21 45 1 0 22 23 1 0 22 24 1 0 22 25 1 0 24 46 1 0 25 26 1 0 25 27 1 0 25 28 1 0 27 47 1 0 28 29 1 0 28 30 1 0 28 32 1 0 30 31 1 0 30 48 1 0 30 49 1 0 31 50 1 0 33 34 2 0 33 51 1 0 34 35 1 0 35 36 1 0 35 37 2 0 36 52 1 0 37 53 1 0 M CHG 1 5 1 M END > Phyto_00234 > Curculigoside $$$$ Phyto_00235 SciTegic07211614013D 73 77 0 0 0 0 999 V2000 -6.6558 -1.9573 -0.0150 C 0 0 -5.4148 -1.0860 0.1889 C 0 0 1 0 0 0 -4.6753 -1.3218 -0.5764 H 0 0 -5.8049 0.3906 0.0845 C 0 0 1 0 0 0 -6.5748 0.6171 0.8222 H 0 0 -4.5698 1.2570 0.3493 C 0 0 2 0 0 0 -3.8195 1.0666 -0.4182 H 0 0 -3.9966 0.9031 1.7252 C 0 0 2 0 0 0 -3.0853 1.4754 1.8987 H 0 0 -3.6765 -0.5934 1.7662 C 0 0 1 0 0 0 -3.3083 -0.8594 2.7570 H 0 0 -4.8608 -1.3407 1.4814 O 0 0 -2.6772 -0.8939 0.7899 O 0 0 -2.2231 -2.2484 0.8208 C 0 0 -1.1608 -2.4551 -0.2608 C 0 0 2 0 0 0 -1.5630 -2.1532 -1.2279 H 0 0 -0.7645 -3.9329 -0.3114 C 0 0 2 0 0 0 -0.4010 -4.2463 0.6672 H 0 0 0.3416 -4.1214 -1.3542 C 0 0 1 0 0 0 -0.0381 -3.8554 -2.3407 H 0 0 1.5236 -3.2144 -0.9983 C 0 0 2 0 0 0 1.9354 -3.5126 -0.0342 H 0 0 1.0388 -1.7643 -0.9212 C 0 0 1 0 0 0 0.6654 -1.4535 -1.8969 H 0 0 -0.0100 -1.6648 0.0443 O 0 0 2.1242 -0.9190 -0.5346 O 0 0 1.8885 0.4197 -0.5190 C 0 0 2.8945 1.3295 -0.1463 C 0 0 2.7199 2.5261 -0.1280 O 0 3 1.6751 3.0844 -0.4100 C 0 0 1.5721 4.4826 -0.3501 C 0 0 0.3822 5.0976 -0.6731 C 0 0 -0.7314 4.3503 -1.0618 C 0 0 -0.6633 2.9867 -1.1305 C 0 0 0.5395 2.3333 -0.8057 C 0 0 0.6547 0.9286 -0.8623 C 0 0 -1.7503 2.2671 -1.5097 O 0 0 0.2912 6.4513 -0.6130 O 0 0 4.2236 0.8012 0.2313 C 0 0 4.3242 -0.2555 1.1380 C 0 0 5.5681 -0.7487 1.4846 C 0 0 6.7184 -0.1847 0.9366 C 0 0 6.6180 0.8691 0.0394 C 0 0 5.3797 1.3621 -0.3138 C 0 0 7.9408 -0.6673 1.2817 O 0 0 5.6694 -1.7811 2.3640 O 0 0 2.5323 -3.3279 -2.0041 O 0 0 0.7691 -5.4850 -1.3564 O 0 0 -1.9010 -4.7200 -0.6732 O 0 0 -4.9569 1.2139 2.7368 O 0 0 -4.9400 2.6370 0.3262 O 0 0 -6.3055 0.6607 -1.2265 O 0 0 -7.3953 -1.7211 0.7502 H 0 0 -7.0782 -1.7630 -1.0008 H 0 0 -6.3780 -3.0087 0.0605 H 0 0 -3.0636 -2.9177 0.6372 H 0 0 -1.7929 -2.4652 1.7986 H 0 0 2.4238 5.0755 -0.0511 H 0 0 -1.6539 4.8537 -1.3105 H 0 0 -0.1691 0.2943 -1.1548 H 0 0 -2.3229 2.0036 -0.7764 H 0 0 0.5221 6.8981 -1.4389 H 0 0 3.4320 -0.6888 1.5652 H 0 0 7.5117 1.3038 -0.3835 H 0 0 5.3043 2.1825 -1.0120 H 0 0 8.3321 -0.2328 2.0519 H 0 0 5.7363 -1.5052 3.2884 H 0 0 3.3100 -2.7756 -1.8452 H 0 0 1.4698 -5.6764 -1.9947 H 0 0 -1.7221 -5.6689 -0.7245 H 0 0 -4.6621 1.0101 3.6349 H 0 0 -4.2047 3.2442 0.4870 H 0 0 -7.0865 0.1422 -1.4638 H 0 0 1 2 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 52 1 0 6 7 1 0 6 8 1 0 6 51 1 0 8 9 1 0 8 10 1 0 8 50 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 56 1 0 14 57 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 49 1 0 19 20 1 0 19 21 1 0 19 48 1 0 21 22 1 0 21 23 1 0 21 47 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 36 1 0 27 28 2 0 28 29 1 0 28 39 1 0 29 30 2 0 30 35 1 0 30 31 1 0 31 32 2 0 31 58 1 0 32 33 1 0 32 38 1 0 33 34 2 0 33 59 1 0 34 35 1 0 34 37 1 0 35 36 2 0 36 60 1 0 37 61 1 0 38 62 1 0 39 44 1 0 39 40 2 0 40 41 1 0 40 63 1 0 41 42 2 0 41 46 1 0 42 43 1 0 42 45 1 0 43 44 2 0 43 64 1 0 44 65 1 0 45 66 1 0 46 67 1 0 47 68 1 0 48 69 1 0 49 70 1 0 50 71 1 0 51 72 1 0 52 73 1 0 M CHG 1 29 1 M END > Phyto_00235 > Cyanidin 3-rutinoside $$$$ Phyto_00236 SciTegic07211614013D 70 74 0 0 0 0 999 V2000 3.9388 -0.7882 -0.8471 C 0 0 4.9333 -1.1657 0.2539 C 0 0 2 0 0 0 4.4758 -1.8937 0.9239 H 0 0 5.3098 0.0913 1.0441 C 0 0 1 0 0 0 5.8133 0.7989 0.3853 H 0 0 4.0351 0.7292 1.6057 C 0 0 2 0 0 0 3.5595 0.0395 2.3030 H 0 0 3.0755 1.0333 0.4523 C 0 0 1 0 0 0 3.5360 1.7542 -0.2232 H 0 0 2.7908 -0.1726 -0.2596 O 0 0 1.8611 1.5770 0.9735 O 0 0 1.0264 2.1864 -0.0134 C 0 0 2 0 0 0 1.4085 1.9541 -1.0074 H 0 0 1.0167 3.7044 0.1909 C 0 0 2 0 0 0 0.6820 3.9341 1.2025 H 0 0 0.0589 4.3388 -0.8222 C 0 0 1 0 0 0 0.4206 4.1520 -1.8333 H 0 0 -1.3318 3.7211 -0.6541 C 0 0 2 0 0 0 -1.7105 3.9440 0.3434 H 0 0 -1.2465 2.3050 -0.8260 O 0 0 -0.4016 1.6518 0.1235 C 0 0 1 0 0 0 -0.7680 1.8476 1.1312 H 0 0 -0.4089 0.2439 -0.1210 O 0 0 -1.5869 -0.4086 0.0644 C 0 0 -1.6588 -1.8115 -0.0081 C 0 0 -2.6902 -2.4225 0.1514 O 0 3 -3.7723 -1.9173 0.3894 C 0 0 -4.9135 -2.7164 0.5578 C 0 0 -6.1300 -2.1278 0.8262 C 0 0 -6.2496 -0.7409 0.9347 C 0 0 -5.1569 0.0652 0.7761 C 0 0 -3.9027 -0.5099 0.5013 C 0 0 -2.7479 0.2829 0.3349 C 0 0 -5.2814 1.4128 0.8827 O 0 0 -7.2295 -2.9084 0.9873 O 0 0 -0.4215 -2.5710 -0.2915 C 0 0 0.3233 -2.2916 -1.4386 C 0 0 1.4816 -3.0003 -1.6966 C 0 0 1.8975 -3.9987 -0.8181 C 0 0 1.1537 -4.2800 0.3191 C 0 0 0.0005 -3.5724 0.5846 C 0 0 3.0334 -4.6987 -1.0757 O 0 0 2.2125 -2.7268 -2.8104 O 0 0 -2.2801 4.3062 -1.7024 C 0 0 -3.6032 3.8174 -1.4735 O 0 0 -0.0135 5.7476 -0.5936 O 0 0 2.3339 4.2219 -0.0076 O 0 0 4.3666 1.9426 2.2837 O 0 0 6.1808 -0.2633 2.1199 O 0 0 6.1064 -1.7302 -0.3352 O 0 0 3.6345 -1.6858 -1.3855 H 0 0 4.4107 -0.0912 -1.5397 H 0 0 -4.8384 -3.7907 0.4770 H 0 0 -7.2132 -0.3013 1.1461 H 0 0 -2.7726 1.3599 0.4110 H 0 0 -5.4829 1.8565 0.0474 H 0 0 -7.7129 -3.0809 0.1677 H 0 0 -0.0027 -1.5206 -2.1210 H 0 0 1.4790 -5.0545 0.9978 H 0 0 -0.5766 -3.7932 1.4704 H 0 0 2.9048 -5.4536 -1.6661 H 0 0 1.9546 -3.2427 -3.5866 H 0 0 -2.2768 5.3937 -1.6288 H 0 0 -1.9499 4.0085 -2.6976 H 0 0 -4.2590 4.1480 -2.1026 H 0 0 -0.6074 6.2140 -1.1977 H 0 0 2.4015 5.1798 0.1064 H 0 0 3.6047 2.4032 2.6610 H 0 0 7.0065 -0.6795 1.8367 H 0 0 5.9321 -2.4869 -0.9115 H 0 0 1 10 1 0 1 2 1 0 1 51 1 0 1 52 1 0 2 3 1 0 2 4 1 0 2 50 1 0 4 5 1 0 4 6 1 0 4 49 1 0 6 7 1 0 6 8 1 0 6 48 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 12 21 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 47 1 0 16 17 1 0 16 18 1 0 16 46 1 0 18 19 1 0 18 20 1 0 18 44 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 33 1 0 24 25 2 0 25 26 1 0 25 36 1 0 26 27 2 0 27 32 1 0 27 28 1 0 28 29 2 0 28 53 1 0 29 30 1 0 29 35 1 0 30 31 2 0 30 54 1 0 31 32 1 0 31 34 1 0 32 33 2 0 33 55 1 0 34 56 1 0 35 57 1 0 36 41 1 0 36 37 2 0 37 38 1 0 37 58 1 0 38 39 2 0 38 43 1 0 39 40 1 0 39 42 1 0 40 41 2 0 40 59 1 0 41 60 1 0 42 61 1 0 43 62 1 0 44 45 1 0 44 63 1 0 44 64 1 0 45 65 1 0 46 66 1 0 47 67 1 0 48 68 1 0 49 69 1 0 50 70 1 0 M CHG 1 26 1 M END > Phyto_00236 > Cyanidin 3-sambubioside $$$$ Phyto_00237 SciTegic07211614013D 85 90 0 0 0 0 999 V2000 -1.1306 -0.6642 1.3982 C 0 0 -0.8734 -0.5036 -0.1014 C 0 0 2 0 0 0 -0.1251 -1.7116 -0.6405 C 0 0 1.0860 -1.9326 0.2618 C 0 0 1.9251 -0.6690 0.4972 C 0 0 1 0 0 0 3.0096 -0.8640 1.5889 C 0 0 3.3957 -0.7534 0.1089 C 0 0 1 0 0 0 3.9098 -2.0296 -0.5653 C 0 0 5.4145 -2.1482 -0.2990 C 0 0 6.1275 -0.8904 -0.7955 C 0 0 1 0 0 0 5.9256 -0.7560 -1.8582 H 0 0 5.6289 0.3333 -0.0234 C 0 0 4.1348 0.5230 -0.2922 C 0 0 2 0 0 0 3.9785 0.7143 -1.3539 H 0 0 3.5846 1.6852 0.5176 C 0 0 2 0 0 0 3.7521 1.4917 1.5771 H 0 0 2.1092 1.8767 0.2796 C 0 0 1.2259 0.6811 0.5374 C 0 0 1 0 0 0 0.8300 0.7981 1.5462 H 0 0 0.0300 0.7194 -0.3823 C 0 0 2 0 0 0 -0.9365 1.8914 -0.1737 C 0 0 -2.2466 1.3865 -0.8356 C 0 0 1 0 0 0 -2.3135 1.7534 -1.8599 H 0 0 -2.1726 -0.1597 -0.8291 C 0 0 2 0 0 0 -2.1450 -0.5402 -1.8501 H 0 0 -3.3706 -0.7437 -0.0777 C 0 0 1 0 0 0 -3.4649 -0.1133 1.3284 C 0 0 -4.9972 0.0658 1.5072 C 0 0 -5.4278 0.3840 0.0532 C 0 0 1 0 0 0 -5.2694 1.4399 -0.1658 H 0 0 -4.5817 -0.4294 -0.7750 O 0 0 -6.8964 0.0125 -0.1612 C 0 0 -7.7819 0.9153 0.7001 C 0 0 -7.2596 0.1989 -1.6358 C 0 0 -7.1020 -1.3517 0.2112 O 0 0 -3.2190 -2.2615 0.0409 C 0 0 -3.3787 1.8264 -0.0828 O 0 0 0.4977 0.6922 -1.8388 C 0 0 4.2759 2.8801 0.1482 O 0 0 6.3937 1.5735 -0.4901 C 0 0 5.8563 0.1248 1.4751 C 0 0 7.5354 -1.0344 -0.5977 O 0 0 -0.1897 -0.8704 1.9082 H 0 0 -1.5640 0.2548 1.7930 H 0 0 -1.8215 -1.4912 1.5619 H 0 0 0.2032 -1.5192 -1.6619 H 0 0 -0.7709 -2.5893 -0.6164 H 0 0 1.7223 -2.6931 -0.1907 H 0 0 0.7360 -2.3020 1.2257 H 0 0 3.2347 -0.0146 2.2339 H 0 0 3.0832 -1.8453 2.0576 H 0 0 3.3949 -2.8960 -0.1500 H 0 0 3.7280 -1.9754 -1.6387 H 0 0 5.5853 -2.2632 0.7714 H 0 0 5.8081 -3.0184 -0.8244 H 0 0 1.7675 2.6928 0.9163 H 0 0 1.9711 2.1807 -0.7580 H 0 0 -0.5709 2.7867 -0.6765 H 0 0 -1.0904 2.0831 0.8882 H 0 0 -3.0624 -0.7882 2.0838 H 0 0 -2.9558 0.8501 1.3565 H 0 0 -5.2201 0.8986 2.1741 H 0 0 -5.4621 -0.8539 1.8623 H 0 0 -7.6251 1.9559 0.4160 H 0 0 -8.8282 0.6506 0.5473 H 0 0 -7.5232 0.7825 1.7506 H 0 0 -6.6932 -0.5084 -2.2417 H 0 0 -8.3263 0.0217 -1.7725 H 0 0 -7.0179 1.2162 -1.9437 H 0 0 -6.5714 -1.9819 -0.2952 H 0 0 -2.2319 -2.4981 0.4382 H 0 0 -3.9839 -2.6517 0.7123 H 0 0 -3.3331 -2.7161 -0.9432 H 0 0 -3.4796 2.7876 -0.0495 H 0 0 1.2050 -0.1254 -1.9781 H 0 0 -0.3612 0.5451 -2.4936 H 0 0 0.9826 1.6375 -2.0824 H 0 0 3.9802 3.6685 0.6235 H 0 0 6.1962 2.4003 0.1921 H 0 0 7.4623 1.3587 -0.5009 H 0 0 6.0676 1.8451 -1.4941 H 0 0 5.3129 -0.7605 1.8054 H 0 0 6.9210 -0.0102 1.6657 H 0 0 5.4970 0.9966 2.0219 H 0 0 7.9234 -1.7867 -1.0652 H 0 0 1 2 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 20 1 0 2 24 1 0 2 3 1 0 3 4 1 0 3 46 1 0 3 47 1 0 4 5 1 0 4 48 1 0 4 49 1 0 5 7 1 0 5 18 1 0 5 6 1 0 6 7 1 0 6 50 1 0 6 51 1 0 7 13 1 0 7 8 1 0 8 9 1 0 8 52 1 0 8 53 1 0 9 10 1 0 9 54 1 0 9 55 1 0 10 11 1 0 10 12 1 0 10 42 1 0 12 13 1 0 12 40 1 0 12 41 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 39 1 0 17 18 1 0 17 56 1 0 17 57 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 38 1 0 21 22 1 0 21 58 1 0 21 59 1 0 22 23 1 0 22 24 1 0 22 37 1 0 24 25 1 0 24 26 1 0 26 31 1 0 26 27 1 0 26 36 1 0 27 28 1 0 27 60 1 0 27 61 1 0 28 29 1 0 28 62 1 0 28 63 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 33 64 1 0 33 65 1 0 33 66 1 0 34 67 1 0 34 68 1 0 34 69 1 0 35 70 1 0 36 71 1 0 36 72 1 0 36 73 1 0 37 74 1 0 38 75 1 0 38 76 1 0 38 77 1 0 39 78 1 0 40 79 1 0 40 80 1 0 40 81 1 0 41 82 1 0 41 83 1 0 41 84 1 0 42 85 1 0 M END > Phyto_00237 > Cycloastragenol $$$$ Phyto_00238 SciTegic07211614013D 70 74 0 0 0 0 999 V2000 4.5112 -2.3044 0.1918 C 0 0 4.6344 -0.8250 -0.1787 C 0 0 1 0 0 0 4.5341 -0.7112 -1.2581 H 0 0 3.5313 -0.0300 0.5227 C 0 0 1 0 0 0 3.5730 -0.1971 1.5990 H 0 0 3.6755 1.4785 0.2073 C 0 0 1 0 0 0 4.5026 1.6385 -0.4843 H 0 0 2.3391 1.9196 -0.4476 C 0 0 1.3418 0.8742 0.0657 C 0 0 2 0 0 0 2.1608 -0.4331 -0.0223 C 0 0 2 0 0 0 1.4054 -1.4510 0.8184 C 0 0 0.1197 -1.7828 0.0683 C 0 0 -0.6777 -0.5572 -0.3924 C 0 0 2 0 0 0 0.0652 0.7363 -0.7237 C 0 0 1 0 0 0 0.3283 0.7100 -1.7811 H 0 0 -0.7764 1.9852 -0.4830 C 0 0 -2.2389 1.7703 -0.9187 C 0 0 -2.8610 0.8316 0.1180 C 0 0 2 0 0 0 -2.7312 1.2254 1.1261 H 0 0 -2.1492 -0.5223 -0.0184 C 0 0 1 0 0 0 -1.7599 -0.9173 -1.4504 C 0 0 -2.7643 -1.6354 0.8340 C 0 0 -4.2233 -1.8251 0.4035 C 0 0 -5.0075 -0.5256 0.5919 C 0 0 1 0 0 0 -5.0462 -0.2767 1.6524 H 0 0 -4.3259 0.5962 -0.1647 C 0 0 -4.9802 1.3316 -1.0291 C 0 0 -6.3735 -0.7005 0.0807 N 0 0 -7.3122 0.1950 0.7697 C 0 0 2.2784 -0.8966 -1.4757 C 0 0 1.0107 1.1743 1.5290 C 0 0 3.8963 2.2125 1.4133 O 0 0 5.9472 -0.3214 0.2469 N 0 0 6.9713 -0.5964 -0.7697 C 0 0 4.5913 -2.4160 1.2731 H 0 0 3.5452 -2.6832 -0.1420 H 0 0 5.3092 -2.8677 -0.2918 H 0 0 2.4117 1.8820 -1.5345 H 0 0 2.0572 2.9180 -0.1133 H 0 0 2.0071 -2.3515 0.9415 H 0 0 1.1692 -1.0257 1.7938 H 0 0 -0.5152 -2.3840 0.7190 H 0 0 0.3743 -2.3792 -0.8079 H 0 0 -0.7313 2.2443 0.5749 H 0 0 -0.3640 2.8082 -1.0667 H 0 0 -2.2807 1.3136 -1.9075 H 0 0 -2.7688 2.7228 -0.9243 H 0 0 -1.8630 -1.9654 -1.7310 H 0 0 -1.9538 -0.1956 -2.2439 H 0 0 -2.2127 -2.5629 0.6801 H 0 0 -2.7252 -1.3557 1.8868 H 0 0 -4.6779 -2.6113 1.0063 H 0 0 -4.2545 -2.1161 -0.6465 H 0 0 -6.0394 1.1796 -1.1750 H 0 0 -4.4604 2.0899 -1.5958 H 0 0 -6.4066 -0.5600 -0.9180 H 0 0 -8.3159 0.0450 0.3720 H 0 0 -7.0096 1.2301 0.6112 H 0 0 -7.3076 -0.0255 1.8372 H 0 0 2.8669 -0.1740 -2.0410 H 0 0 2.7689 -1.8695 -1.5082 H 0 0 1.2833 -0.9766 -1.9132 H 0 0 0.2743 0.4561 1.8896 H 0 0 1.9171 1.0979 2.1296 H 0 0 0.6049 2.1826 1.6103 H 0 0 3.9948 3.1654 1.2813 H 0 0 5.9047 0.6639 0.4601 H 0 0 7.0448 -1.6721 -0.9297 H 0 0 6.6959 -0.1079 -1.7044 H 0 0 7.9333 -0.2132 -0.4292 H 0 0 1 2 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 3 1 0 2 4 1 0 2 33 1 0 4 5 1 0 4 10 1 0 4 6 1 0 6 7 1 0 6 8 1 0 6 32 1 0 8 9 1 0 8 38 1 0 8 39 1 0 9 14 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 30 1 0 11 12 1 0 11 40 1 0 11 41 1 0 12 13 1 0 12 42 1 0 12 43 1 0 13 20 1 0 13 21 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 44 1 0 16 45 1 0 17 18 1 0 17 46 1 0 17 47 1 0 18 19 1 0 18 26 1 0 18 20 1 0 20 21 1 0 20 22 1 0 21 48 1 0 21 49 1 0 22 23 1 0 22 50 1 0 22 51 1 0 23 24 1 0 23 52 1 0 23 53 1 0 24 25 1 0 24 26 1 0 24 28 1 0 26 27 2 0 27 54 1 0 27 55 1 0 28 29 1 0 28 56 1 0 29 57 1 0 29 58 1 0 29 59 1 0 30 60 1 0 30 61 1 0 30 62 1 0 31 63 1 0 31 64 1 0 31 65 1 0 32 66 1 0 33 34 1 0 33 67 1 0 34 68 1 0 34 69 1 0 34 70 1 0 M END > Phyto_00238 > Cyclobuxine D $$$$ Phyto_00239 SciTegic07211614013D 71 76 0 0 0 0 999 V2000 -7.7758 -1.2455 1.6310 C 0 0 -6.7002 -0.3638 0.9935 C 0 0 1 0 0 0 -6.8519 0.6686 1.3084 H 0 0 -5.3145 -0.8370 1.4667 C 0 0 -4.2857 -0.0069 0.7233 C 0 0 2 0 0 0 -4.4660 1.0527 0.9040 H 0 0 -4.4579 -0.3200 -0.7897 C 0 0 2 0 0 0 -4.4498 -1.3962 -0.9625 H 0 0 -3.1929 0.3250 -1.3630 C 0 0 2 0 0 0 -2.8096 -0.2573 -2.2009 H 0 0 -2.2030 0.2834 -0.1683 C 0 0 2 0 0 0 -2.9132 -0.3102 0.9490 O 0 0 -1.8090 1.7056 0.1942 C 0 0 -0.4131 1.7804 0.8144 C 0 0 0.5895 1.2760 -0.2254 C 0 0 1 0 0 0 0.6082 1.8989 -1.1197 H 0 0 1.9879 1.1013 0.3697 C 0 0 2 0 0 0 1.9516 0.7078 1.3855 H 0 0 2.8813 2.3308 0.2877 C 0 0 4.2758 1.8807 0.6551 C 0 0 4.7014 0.6545 0.5302 C 0 0 6.1146 0.3400 0.9850 C 0 0 6.8376 -0.4118 -0.1353 C 0 0 2 0 0 0 6.9395 0.2391 -1.0037 H 0 0 6.0245 -1.6503 -0.5176 C 0 0 4.6769 -1.2174 -1.0957 C 0 0 3.8692 -0.4779 -0.0251 C 0 0 2 0 0 0 2.5947 0.0666 -0.6208 C 0 0 1 0 0 0 2.8148 0.5557 -1.5697 H 0 0 1.4581 -0.9341 -0.8284 C 0 0 0.1816 -0.1652 -0.5449 C 0 0 -1.0421 -0.5920 -0.5305 C 0 0 -1.3087 -2.0303 -0.8930 C 0 0 3.5160 -1.4483 1.1038 C 0 0 8.1332 -0.8110 0.3166 O 0 0 -3.4674 1.7692 -1.7873 C 0 0 -5.7243 0.2549 -1.2200 N 0 0 -6.8229 -0.4466 -0.5253 C 0 0 -7.7131 -1.1677 2.7164 H 0 0 -8.7602 -0.9150 1.2994 H 0 0 -7.6206 -2.2820 1.3315 H 0 0 -5.1814 -1.8928 1.2309 H 0 0 -5.2132 -0.6803 2.5406 H 0 0 -1.8287 2.3184 -0.7069 H 0 0 -2.5325 2.1021 0.9067 H 0 0 -0.1820 2.8121 1.0797 H 0 0 -0.3704 1.1523 1.7041 H 0 0 2.5370 3.0893 0.9907 H 0 0 2.8739 2.7317 -0.7259 H 0 0 4.9615 2.6189 1.0441 H 0 0 6.6433 1.2680 1.2027 H 0 0 6.0806 -0.2799 1.8809 H 0 0 5.8595 -2.2641 0.3680 H 0 0 6.5710 -2.2279 -1.2631 H 0 0 4.1236 -2.0973 -1.4241 H 0 0 4.8428 -0.5560 -1.9462 H 0 0 1.4588 -1.2973 -1.8561 H 0 0 1.5590 -1.7684 -0.1343 H 0 0 -0.3670 -2.5263 -1.1282 H 0 0 -1.7849 -2.5346 -0.0522 H 0 0 -1.9671 -2.0702 -1.7608 H 0 0 4.4262 -1.7488 1.6227 H 0 0 2.8421 -0.9583 1.8065 H 0 0 3.0280 -2.3291 0.6864 H 0 0 8.7023 -0.0746 0.5791 H 0 0 -2.5608 2.2023 -2.2098 H 0 0 -4.2599 1.7836 -2.5355 H 0 0 -3.7771 2.3504 -0.9187 H 0 0 -5.7581 1.2438 -1.0223 H 0 0 -6.8038 -1.4938 -0.8268 H 0 0 -7.7726 -0.0066 -0.8296 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 3 1 0 2 38 1 0 2 4 1 0 4 5 1 0 4 42 1 0 4 43 1 0 5 6 1 0 5 12 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 37 1 0 9 10 1 0 9 11 1 0 9 36 1 0 11 32 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 44 1 0 13 45 1 0 14 15 1 0 14 46 1 0 14 47 1 0 15 16 1 0 15 31 1 0 15 17 1 0 17 18 1 0 17 28 1 0 17 19 1 0 19 20 1 0 19 48 1 0 19 49 1 0 20 21 2 0 20 50 1 0 21 27 1 0 21 22 1 0 22 23 1 0 22 51 1 0 22 52 1 0 23 24 1 0 23 25 1 0 23 35 1 0 25 26 1 0 25 53 1 0 25 54 1 0 26 27 1 0 26 55 1 0 26 56 1 0 27 28 1 0 27 34 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 57 1 0 30 58 1 0 31 32 2 0 32 33 1 0 33 59 1 0 33 60 1 0 33 61 1 0 34 62 1 0 34 63 1 0 34 64 1 0 35 65 1 0 36 66 1 0 36 67 1 0 36 68 1 0 37 38 1 0 37 69 1 0 38 70 1 0 38 71 1 0 M END > Phyto_00239 > Cyclopamine $$$$ Phyto_00240 SciTegic07211614013D 75 79 0 0 0 0 999 V2000 -4.6390 2.3604 0.1182 C 0 0 -4.7935 0.8716 -0.1989 C 0 0 1 0 0 0 -4.6907 0.7163 -1.2729 H 0 0 -3.7118 0.0784 0.5370 C 0 0 1 0 0 0 -3.7565 0.2835 1.6066 H 0 0 -3.8849 -1.4372 0.2748 C 0 0 1 0 0 0 -4.7094 -1.6050 -0.4181 H 0 0 -2.5532 -1.9289 -0.3531 C 0 0 -1.5382 -0.8858 0.1299 C 0 0 2 0 0 0 -2.3298 0.4337 -0.0121 C 0 0 2 0 0 0 -1.5567 1.4621 0.8001 C 0 0 -0.2668 1.7482 0.0393 C 0 0 0.5040 0.4981 -0.4008 C 0 0 2 0 0 0 -0.2527 -0.8043 -0.6509 C 0 0 1 0 0 0 -0.5033 -0.8476 -1.7109 H 0 0 0.5880 -2.0393 -0.3375 C 0 0 2.0251 -1.8813 -0.8330 C 0 0 2.7110 -0.8697 0.0898 C 0 0 2 0 0 0 2.6461 -1.1934 1.1286 H 0 0 1.9912 0.4724 -0.0805 C 0 0 1 0 0 0 1.5503 0.8130 -1.5092 C 0 0 2.6074 1.6199 0.7282 C 0 0 4.0859 1.7385 0.3400 C 0 0 4.7969 0.4058 0.5717 C 0 0 1 0 0 0 4.7012 0.1253 1.6206 H 0 0 4.1772 -0.6870 -0.3037 C 0 0 4.9317 -2.0012 -0.0930 C 0 0 4.2653 -0.2760 -1.7749 C 0 0 6.2204 0.5473 0.2378 N 0 0 6.9746 1.0993 1.3711 C 0 0 -2.4272 0.8480 -1.4817 C 0 0 -1.2263 -1.1398 1.6061 C 0 0 -4.1296 -2.1227 1.5045 O 0 0 -6.1192 0.4130 0.2375 N 0 0 -7.1322 0.6734 -0.7940 C 0 0 -3.6252 2.6799 -0.1230 H 0 0 -5.3515 2.9340 -0.4746 H 0 0 -4.8302 2.5278 1.1782 H 0 0 -2.6172 -1.9294 -1.4413 H 0 0 -2.2942 -2.9200 0.0193 H 0 0 -2.1423 2.3763 0.8972 H 0 0 -1.3272 1.0608 1.7872 H 0 0 0.3834 2.3485 0.6756 H 0 0 -0.5114 2.3330 -0.8474 H 0 0 0.5988 -2.1983 0.7408 H 0 0 0.1394 -2.9074 -0.8206 H 0 0 2.0260 -1.5097 -1.8577 H 0 0 2.5425 -2.8394 -0.7839 H 0 0 1.6458 1.8491 -1.8337 H 0 0 1.7111 0.0597 -2.2804 H 0 0 2.0906 2.5514 0.4974 H 0 0 2.5221 1.4062 1.7936 H 0 0 4.1630 2.0098 -0.7128 H 0 0 4.5589 2.5098 0.9480 H 0 0 5.9774 -1.8683 -0.3704 H 0 0 4.8681 -2.2926 0.9554 H 0 0 4.4871 -2.7790 -0.7139 H 0 0 3.8205 -1.0531 -2.3964 H 0 0 3.7274 0.6603 -1.9234 H 0 0 5.3108 -0.1425 -2.0528 H 0 0 6.3435 1.1132 -0.5884 H 0 0 8.0253 1.1936 1.0969 H 0 0 6.5768 2.0809 1.6287 H 0 0 6.8813 0.4330 2.2287 H 0 0 -3.0295 0.1200 -2.0253 H 0 0 -2.8939 1.8305 -1.5521 H 0 0 -1.4278 0.8886 -1.9148 H 0 0 -0.4840 -0.4194 1.9498 H 0 0 -2.1378 -1.0308 2.1939 H 0 0 -0.8351 -2.1500 1.7263 H 0 0 -4.2469 -3.0775 1.4059 H 0 0 -6.3785 0.8390 1.1146 H 0 0 -8.1040 0.3242 -0.4452 H 0 0 -7.1808 1.7439 -0.9935 H 0 0 -6.8633 0.1452 -1.7088 H 0 0 1 2 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 3 1 0 2 4 1 0 2 34 1 0 4 5 1 0 4 10 1 0 4 6 1 0 6 7 1 0 6 8 1 0 6 33 1 0 8 9 1 0 8 39 1 0 8 40 1 0 9 14 1 0 9 10 1 0 9 32 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 41 1 0 11 42 1 0 12 13 1 0 12 43 1 0 12 44 1 0 13 20 1 0 13 21 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 45 1 0 16 46 1 0 17 18 1 0 17 47 1 0 17 48 1 0 18 19 1 0 18 26 1 0 18 20 1 0 20 21 1 0 20 22 1 0 21 49 1 0 21 50 1 0 22 23 1 0 22 51 1 0 22 52 1 0 23 24 1 0 23 53 1 0 23 54 1 0 24 25 1 0 24 26 1 0 24 29 1 0 26 27 1 0 26 28 1 0 27 55 1 0 27 56 1 0 27 57 1 0 28 58 1 0 28 59 1 0 28 60 1 0 29 30 1 0 29 61 1 0 30 62 1 0 30 63 1 0 30 64 1 0 31 65 1 0 31 66 1 0 31 67 1 0 32 68 1 0 32 69 1 0 32 70 1 0 33 71 1 0 34 35 1 0 34 72 1 0 35 73 1 0 35 74 1 0 35 75 1 0 M END > Phyto_00240 > Cyclovirobuxine D $$$$ Phyto_00241 SciTegic07211614013D 83 88 0 0 0 0 999 V2000 -5.8218 -3.3231 -0.3641 C 0 0 -5.9367 -1.9103 0.2118 C 0 0 2 0 0 0 -6.1000 -1.9686 1.2879 H 0 0 -7.1144 -1.1855 -0.4451 C 0 0 2 0 0 0 -6.9719 -1.1636 -1.5255 H 0 0 -7.1860 0.2471 0.0922 C 0 0 2 0 0 0 -7.9888 0.7857 -0.4114 H 0 0 -5.8504 0.9480 -0.1743 C 0 0 -4.7215 0.1408 0.4720 C 0 0 1 0 0 0 -4.8688 0.1096 1.5516 H 0 0 -4.7305 -1.1898 -0.0489 O 0 0 -3.4664 0.7585 0.1800 O 0 0 -2.3516 0.1457 0.8310 C 0 0 1 0 0 0 -2.6762 -0.2863 1.7777 H 0 0 -1.7815 -0.9567 -0.0637 C 0 0 -1.3250 -0.3507 -1.3938 C 0 0 -0.2462 0.7013 -1.1283 C 0 0 2 0 0 0 0.9449 0.0435 -0.4272 C 0 0 1 0 0 0 0.6165 -0.4052 0.5103 H 0 0 1.5323 -1.0391 -1.3391 C 0 0 2.6777 -1.7281 -0.6024 C 0 0 3.8003 -0.7340 -0.2946 C 0 0 2 0 0 0 4.7231 -1.4152 0.7510 C 0 0 2 0 0 0 4.6850 -2.4983 0.6347 H 0 0 4.1798 -1.0123 2.1347 C 0 0 2.9800 -0.0708 1.8807 C 0 0 3.2517 0.4837 0.4700 C 0 0 2 0 0 0 2.0164 1.0955 -0.1463 C 0 0 2 0 0 0 2.3063 1.5539 -1.0918 H 0 0 1.4362 2.1904 0.7520 C 0 0 0.2449 2.8472 0.0521 C 0 0 -0.8166 1.8045 -0.2346 C 0 0 2 0 0 0 -1.2729 1.1983 1.0941 C 0 0 -1.9302 2.4181 -0.8869 O 0 0 4.2685 1.4847 0.5482 O 0 0 6.1392 -0.9259 0.5884 C 0 0 7.1869 -1.6480 0.1995 C 0 0 8.3817 -0.8002 0.1691 C 0 0 9.4944 -1.1740 -0.1461 O 0 0 8.0648 0.4537 0.5426 O 0 0 6.6383 0.4796 0.8294 C 0 0 4.5553 -0.3203 -1.5594 C 0 0 0.2070 1.2977 -2.4360 C 0 0 -0.2829 0.9208 -3.4735 O 0 0 -7.4385 0.2183 1.4984 O 0 0 -8.1687 1.3477 1.9812 C 0 0 -8.3293 -1.8722 -0.1375 O 0 0 -4.9826 -3.8387 0.1029 H 0 0 -6.7419 -3.8725 -0.1652 H 0 0 -5.6589 -3.2647 -1.4403 H 0 0 -5.8730 1.9501 0.2539 H 0 0 -5.6817 1.0140 -1.2492 H 0 0 -0.9314 -1.4245 0.4329 H 0 0 -2.5503 -1.7064 -0.2512 H 0 0 -2.1749 0.1175 -1.8902 H 0 0 -0.9184 -1.1354 -2.0318 H 0 0 0.7615 -1.7702 -1.5825 H 0 0 1.9085 -0.5819 -2.2543 H 0 0 2.3031 -2.1470 0.3316 H 0 0 3.0712 -2.5328 -1.2234 H 0 0 4.9510 -0.4901 2.7011 H 0 0 3.8513 -1.8972 2.6798 H 0 0 2.9631 0.7358 2.6136 H 0 0 2.0422 -0.6260 1.9009 H 0 0 1.1072 1.7511 1.6937 H 0 0 2.2010 2.9416 0.9492 H 0 0 -0.1691 3.6256 0.6930 H 0 0 0.5742 3.2883 -0.8887 H 0 0 -0.4228 0.7310 1.5911 H 0 0 -1.6795 1.9838 1.7311 H 0 0 -2.3425 3.1284 -0.3765 H 0 0 3.9970 2.2853 1.0175 H 0 0 7.1608 -2.6974 -0.0542 H 0 0 6.1319 1.1773 0.1626 H 0 0 6.4715 0.7641 1.8683 H 0 0 3.8504 0.0762 -2.2901 H 0 0 5.2896 0.4457 -1.3100 H 0 0 5.0640 -1.1882 -1.9791 H 0 0 0.9666 2.0654 -2.4450 H 0 0 -8.3193 1.2505 3.0564 H 0 0 -7.6076 2.2589 1.7738 H 0 0 -9.1363 1.3953 1.4816 H 0 0 -8.3517 -2.7888 -0.4448 H 0 0 1 2 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 3 1 0 2 11 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 47 1 0 6 7 1 0 6 8 1 0 6 45 1 0 8 9 1 0 8 51 1 0 8 52 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 13 33 1 0 13 15 1 0 15 16 1 0 15 53 1 0 15 54 1 0 16 17 1 0 16 55 1 0 16 56 1 0 17 32 1 0 17 18 1 0 17 43 1 0 18 19 1 0 18 28 1 0 18 20 1 0 20 21 1 0 20 57 1 0 20 58 1 0 21 22 1 0 21 59 1 0 21 60 1 0 22 27 1 0 22 23 1 0 22 42 1 0 23 24 1 0 23 25 1 0 23 36 1 0 25 26 1 0 25 61 1 0 25 62 1 0 26 27 1 0 26 63 1 0 26 64 1 0 27 28 1 0 27 35 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 65 1 0 30 66 1 0 31 32 1 0 31 67 1 0 31 68 1 0 32 33 1 0 32 34 1 0 33 69 1 0 33 70 1 0 34 71 1 0 35 72 1 0 36 41 1 0 36 37 2 0 37 38 1 0 37 73 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 74 1 0 41 75 1 0 42 76 1 0 42 77 1 0 42 78 1 0 43 44 2 0 43 79 1 0 45 46 1 0 46 80 1 0 46 81 1 0 46 82 1 0 47 83 1 0 M END > Phyto_00241 > Cymarin $$$$ Phyto_00242 SciTegic07211614013D 24 24 0 0 0 0 999 V2000 3.6022 0.2543 -0.0004 C 0 0 2.1052 0.0810 -0.0005 C 0 0 1.5562 -1.1877 -0.0004 C 0 0 0.1831 -1.3466 -0.0001 C 0 0 -0.6412 -0.2369 0.0002 C 0 0 -0.0923 1.0318 0.0007 C 0 0 1.2809 1.1908 0.0012 C 0 0 -2.1382 -0.4102 -0.0004 C 0 0 -2.7282 0.2470 1.2490 C 0 0 -2.7273 0.2483 -1.2495 C 0 0 3.9631 0.2960 -1.0281 H 0 0 3.8607 1.1802 0.5133 H 0 0 4.0654 -0.5879 0.5135 H 0 0 2.2002 -2.0547 0.0039 H 0 0 -0.2458 -2.3378 -0.0004 H 0 0 -0.7362 1.8988 0.0002 H 0 0 1.7098 2.1820 0.0008 H 0 0 -2.3809 -1.4728 -0.0010 H 0 0 -2.4854 1.3096 1.2497 H 0 0 -3.8110 0.1216 1.2486 H 0 0 -2.3085 -0.2222 2.1389 H 0 0 -2.4846 1.3109 -1.2488 H 0 0 -2.3070 -0.2198 -2.1396 H 0 0 -3.8101 0.1230 -1.2499 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 8 1 0 6 7 2 0 6 16 1 0 7 17 1 0 8 9 1 0 8 10 1 0 8 18 1 0 9 19 1 0 9 20 1 0 9 21 1 0 10 22 1 0 10 23 1 0 10 24 1 0 M END > Phyto_00242 > p-Cymene $$$$ Phyto_00243 SciTegic07211614013D 61 63 0 0 0 0 999 V2000 -4.3766 -0.3949 0.8157 C 0 0 -3.4407 -1.2473 1.6750 C 0 0 2 0 0 0 -2.4321 -0.8362 1.6312 H 0 0 -3.4295 -2.6832 1.1466 C 0 0 1 0 0 0 -4.4381 -3.0943 1.1904 H 0 0 -2.9387 -2.6896 -0.3025 C 0 0 1 0 0 0 -2.9307 -3.7125 -0.6789 H 0 0 -3.8746 -1.8372 -1.1618 C 0 0 -3.8857 -0.4013 -0.6334 C 0 0 1 0 0 0 -4.8076 0.4383 -1.4797 C 0 0 -5.7124 -0.0833 -2.0873 O 0 0 -4.6235 1.7655 -1.5586 O 0 0 -2.5635 0.1376 -0.6908 O 0 0 -2.3993 1.4050 -0.2579 C 0 0 -3.3539 2.0346 0.1569 O 0 0 -1.1141 2.0030 -0.2866 C 0 0 -0.9497 3.2720 0.1468 C 0 0 0.3825 3.8917 0.1171 C 0 0 0.5552 5.2065 0.5657 C 0 0 1.8094 5.7832 0.5357 C 0 0 2.9003 5.0566 0.0596 C 0 0 2.7301 3.7521 -0.3852 C 0 0 1.4834 3.1672 -0.3544 C 0 0 4.1329 5.6262 0.0312 O 0 0 1.9811 7.0601 0.9711 O 0 0 -1.6164 -2.1506 -0.3599 O 0 0 -0.5939 -3.0207 -0.2253 C 0 0 -0.8202 -4.2049 -0.0635 O 0 0 0.7443 -2.5554 -0.2782 C 0 0 1.7682 -3.4273 -0.1490 C 0 0 3.1553 -2.9451 -0.2038 C 0 0 4.2176 -3.8460 -0.0644 C 0 0 5.5189 -3.3877 -0.1230 C 0 0 5.7724 -2.0290 -0.3086 C 0 0 4.7191 -1.1337 -0.4408 C 0 0 3.4180 -1.5829 -0.3898 C 0 0 7.0531 -1.5800 -0.3598 O 0 0 6.5535 -4.2607 0.0064 O 0 0 -2.5554 -3.4793 1.9492 O 0 0 -3.8991 -1.2414 3.0284 O 0 0 -5.3852 -0.8060 0.8595 H 0 0 -4.3845 0.6280 1.1921 H 0 0 -3.5249 -1.8417 -2.1941 H 0 0 -4.8832 -2.2483 -1.1180 H 0 0 -5.2402 2.2620 -2.1139 H 0 0 -0.2665 1.4440 -0.6549 H 0 0 -1.7972 3.8309 0.5151 H 0 0 -0.2904 5.7684 0.9338 H 0 0 3.5781 3.1935 -0.7530 H 0 0 1.3548 2.1511 -0.6971 H 0 0 4.6468 5.4921 0.8393 H 0 0 2.1878 7.1300 1.9131 H 0 0 0.9452 -1.5041 -0.4218 H 0 0 1.5672 -4.4787 -0.0054 H 0 0 4.0201 -4.8974 0.0838 H 0 0 4.9206 -0.0824 -0.5844 H 0 0 2.6009 -0.8844 -0.4936 H 0 0 7.4167 -1.3294 0.5004 H 0 0 6.8454 -4.3923 0.9189 H 0 0 -2.8065 -3.5205 2.8821 H 0 0 -3.3520 -1.7631 3.6314 H 0 0 1 9 1 0 1 2 1 0 1 41 1 0 1 42 1 0 2 3 1 0 2 4 1 0 2 40 1 0 4 5 1 0 4 6 1 0 4 39 1 0 6 7 1 0 6 8 1 0 6 26 1 0 8 9 1 0 8 43 1 0 8 44 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 12 45 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 46 1 0 17 18 1 0 17 47 1 0 18 23 1 0 18 19 2 0 19 20 1 0 19 48 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 24 1 0 22 23 2 0 22 49 1 0 23 50 1 0 24 51 1 0 25 52 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 29 53 1 0 30 31 1 0 30 54 1 0 31 36 1 0 31 32 2 0 32 33 1 0 32 55 1 0 33 34 2 0 33 38 1 0 34 35 1 0 34 37 1 0 35 36 2 0 35 56 1 0 36 57 1 0 37 58 1 0 38 59 1 0 39 60 1 0 40 61 1 0 M END > Phyto_00243 > Cynarin $$$$ Phyto_00244 SciTegic07211614013D 47 49 0 0 0 0 999 V2000 -0.3985 2.5433 1.2214 C 0 0 0.4207 1.9438 0.3934 C 0 0 -0.1162 1.3496 -0.8896 C 0 0 -0.6932 -0.0338 -0.5755 C 0 0 1 0 0 0 -0.7710 -0.6082 -1.4986 H 0 0 0.1964 -0.7778 0.4023 C 0 0 2 0 0 0 -0.0015 -0.4495 1.4227 H 0 0 1.6680 -0.5742 0.0511 C 0 0 1 0 0 0 1.7456 -0.2469 -0.9857 H 0 0 2.3590 0.4403 0.9275 C 0 0 2 0 0 0 2.2230 0.1730 1.9754 H 0 0 1.8799 1.8554 0.7290 C 0 0 1 0 0 0 2.0954 2.4620 1.6086 H 0 0 2.7226 2.3492 -0.4708 C 0 0 4.0907 1.6651 -0.2650 C 0 0 1 0 0 0 4.7801 2.3513 0.2269 H 0 0 3.8487 0.4555 0.6142 C 0 0 4.7508 -0.4044 1.0179 C 0 0 4.6261 1.2550 -1.5248 O 0 0 2.2822 -1.8887 0.1832 O 0 0 1.3399 -2.8370 0.0181 C 0 0 1.5614 -3.9885 -0.3015 O 0 0 0.0025 -2.2766 0.2745 C 0 0 -1.1423 -2.9477 0.3756 C 0 0 -2.0156 0.1210 0.0039 O 0 0 -3.0569 0.1658 -0.8511 C 0 0 -2.8647 0.0777 -2.0479 O 0 0 -4.4244 0.3209 -0.3359 C 0 0 -5.4524 0.3651 -1.1799 C 0 0 -4.6627 0.4301 1.1481 C 0 0 -6.0627 0.5725 1.3965 O 0 0 -1.4504 2.6109 0.9860 H 0 0 -0.0220 2.9698 2.1394 H 0 0 0.6907 1.2546 -1.6162 H 0 0 -0.8998 1.9917 -1.2919 H 0 0 2.2730 2.0309 -1.4114 H 0 0 2.8288 3.4337 -0.4437 H 0 0 5.7826 -0.2831 0.7227 H 0 0 4.4628 -1.2345 1.6458 H 0 0 5.4864 0.8177 -1.4630 H 0 0 -1.1497 -4.0222 0.2667 H 0 0 -2.0638 -2.4179 0.5666 H 0 0 -6.4574 0.4791 -0.8014 H 0 0 -5.2816 0.2869 -2.2435 H 0 0 -4.2957 -0.4695 1.6422 H 0 0 -4.1341 1.3000 1.5380 H 0 0 -6.2902 0.6485 2.3333 H 0 0 1 2 2 0 1 32 1 0 1 33 1 0 2 12 1 0 2 3 1 0 3 4 1 0 3 34 1 0 3 35 1 0 4 5 1 0 4 6 1 0 4 25 1 0 6 7 1 0 6 23 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 20 1 0 10 11 1 0 10 17 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 36 1 0 14 37 1 0 15 16 1 0 15 17 1 0 15 19 1 0 17 18 2 0 18 38 1 0 18 39 1 0 19 40 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 41 1 0 24 42 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 28 30 1 0 29 43 1 0 29 44 1 0 30 31 1 0 30 45 1 0 30 46 1 0 31 47 1 0 M END > Phyto_00244 > Cynaropicrin $$$$ Phyto_00245 SciTegic07211614013D 38 39 0 0 0 0 999 V2000 -1.1622 2.5744 -0.4065 C 0 0 -1.4643 1.1150 -0.1833 C 0 0 -0.4795 0.2183 -0.2197 C 0 0 0.9209 0.7168 -0.5268 C 0 0 1.8884 0.1395 0.5095 C 0 0 1 0 0 0 1.6439 0.5340 1.4958 H 0 0 1.7589 -1.3854 0.5219 C 0 0 0.3579 -1.7723 0.9965 C 0 0 -0.6866 -1.2489 0.0044 C 0 0 1 0 0 0 -2.0756 -1.6084 0.5011 C 0 0 -3.1549 -0.7767 -0.1909 C 0 0 -2.8423 0.6830 0.0743 C 0 0 -3.6877 1.4535 0.4788 O 0 0 -0.4632 -1.9552 -1.3342 C 0 0 3.3006 0.5221 0.1484 C 0 0 4.0236 1.2238 0.9857 C 0 0 3.8810 0.0976 -1.1760 C 0 0 -2.0850 3.1508 -0.3398 H 0 0 -0.4617 2.9208 0.3534 H 0 0 -0.7215 2.7072 -1.3945 H 0 0 0.9400 1.8056 -0.4778 H 0 0 1.2150 0.3888 -1.5238 H 0 0 1.9217 -1.7723 -0.4840 H 0 0 2.5017 -1.8079 1.1985 H 0 0 0.2840 -2.8578 1.0618 H 0 0 0.1745 -1.3366 1.9786 H 0 0 -2.2608 -2.6647 0.3058 H 0 0 -2.1260 -1.4315 1.5754 H 0 0 -3.1406 -0.9697 -1.2635 H 0 0 -4.1341 -1.0270 0.2174 H 0 0 -0.5768 -3.0311 -1.2008 H 0 0 -1.1953 -1.5997 -2.0593 H 0 0 0.5417 -1.7381 -1.6963 H 0 0 3.6076 1.5281 1.9348 H 0 0 5.0356 1.4980 0.7268 H 0 0 3.6761 0.8629 -1.9246 H 0 0 4.9585 -0.0329 -1.0753 H 0 0 3.4284 -0.8443 -1.4859 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 12 1 0 2 3 2 0 3 9 1 0 3 4 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 7 1 0 5 15 1 0 7 8 1 0 7 23 1 0 7 24 1 0 8 9 1 0 8 25 1 0 8 26 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 29 1 0 11 30 1 0 12 13 2 0 14 31 1 0 14 32 1 0 14 33 1 0 15 16 2 0 15 17 1 0 16 34 1 0 16 35 1 0 17 36 1 0 17 37 1 0 17 38 1 0 M END > Phyto_00245 > a-Cyperone $$$$ Phyto_00246 SciTegic07211614013D 28 30 0 0 0 0 999 V2000 1.9243 0.1797 -1.3620 C 0 0 1.7772 -1.1278 -0.5788 C 0 0 1 0 0 0 2.3742 -1.8938 -1.0735 H 0 0 2.2890 -0.9645 0.8447 C 0 0 1.6167 0.1493 1.5212 N 0 0 1.8387 1.4156 0.7846 C 0 0 1.1887 1.2734 -0.6015 C 0 0 2 0 0 0 1.2272 2.2199 -1.1407 H 0 0 -0.2453 0.8419 -0.3896 C 0 0 -1.1777 1.8195 -0.2428 C 0 0 -2.4997 1.4966 0.0834 C 0 0 -2.8319 0.1859 0.2638 C 0 0 -1.8485 -0.7980 0.0926 C 0 0 -2.1251 -1.9695 0.2947 O 0 0 -0.5932 -0.4626 -0.2952 N 0 0 0.3210 -1.5608 -0.6092 C 0 0 2.9780 0.4475 -1.4402 H 0 0 1.4963 0.0645 -2.3578 H 0 0 2.1034 -1.8843 1.3993 H 0 0 3.3617 -0.7725 0.8194 H 0 0 0.6345 -0.0442 1.6476 H 0 0 2.9069 1.6019 0.6732 H 0 0 1.3755 2.2406 1.3259 H 0 0 -0.8965 2.8533 -0.3793 H 0 0 -3.2440 2.2718 0.1907 H 0 0 -3.8402 -0.0903 0.5349 H 0 0 0.0867 -1.9422 -1.6030 H 0 0 0.1751 -2.3603 0.1172 H 0 0 1 7 1 0 1 2 1 0 1 17 1 0 1 18 1 0 2 3 1 0 2 16 1 0 2 4 1 0 4 5 1 0 4 19 1 0 4 20 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 22 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 15 1 0 9 10 2 0 10 11 1 0 10 24 1 0 11 12 2 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 27 1 0 16 28 1 0 M END > Phyto_00246 > Cytisine $$$$ Phyto_00247 SciTegic07211614013D 29 31 0 0 0 0 999 V2000 -2.5116 0.5807 -0.9954 C 0 0 -3.8787 0.7358 -1.0934 C 0 0 -4.7179 0.0916 -0.1948 C 0 0 -4.1850 -0.7149 0.8013 C 0 0 -2.8190 -0.8786 0.9010 C 0 0 -1.9736 -0.2331 0.0002 C 0 0 -0.5042 -0.4070 0.1046 C 0 0 0.0727 -1.6189 -0.1050 C 0 0 1.3860 -1.8263 -0.0101 O 0 0 2.2586 -0.8012 -0.0096 C 0 0 1.8169 0.5142 0.2172 C 0 0 0.3737 0.7327 0.4330 C 0 0 -0.0657 1.7880 0.8562 O 0 0 2.7226 1.5746 0.2304 C 0 0 4.0495 1.3339 0.0137 C 0 0 4.4986 0.0355 -0.2195 C 0 0 3.6117 -1.0270 -0.2315 C 0 0 5.8195 -0.1896 -0.4367 O 0 0 -6.0642 0.2513 -0.2902 O 0 0 -1.8589 1.0860 -1.6918 H 0 0 -4.2963 1.3630 -1.8671 H 0 0 -4.8405 -1.2151 1.4988 H 0 0 -2.4049 -1.5060 1.6765 H 0 0 -0.5629 -2.4539 -0.3602 H 0 0 2.3764 2.5814 0.4115 H 0 0 4.7534 2.1530 0.0229 H 0 0 3.9705 -2.0295 -0.4126 H 0 0 6.3256 -0.3680 0.3677 H 0 0 -6.4095 0.9946 0.2230 H 0 0 1 6 1 0 1 2 2 0 1 20 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 19 1 0 4 5 1 0 4 22 1 0 5 6 2 0 5 23 1 0 6 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 24 1 0 9 10 1 0 10 17 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 14 25 1 0 15 16 1 0 15 26 1 0 16 17 2 0 16 18 1 0 17 27 1 0 18 28 1 0 19 29 1 0 M END > Phyto_00247 > Daidzein $$$$ Phyto_00248 SciTegic07211614013D 50 53 0 0 0 0 999 V2000 -6.2083 -0.9107 0.4421 C 0 0 -7.5074 -0.4481 0.4133 C 0 0 -7.7916 0.7931 -0.1393 C 0 0 -6.7702 1.5725 -0.6645 C 0 0 -5.4691 1.1152 -0.6396 C 0 0 -5.1804 -0.1306 -0.0849 C 0 0 -3.7822 -0.6249 -0.0552 C 0 0 -3.4142 -1.7239 -0.7637 C 0 0 -2.1751 -2.2151 -0.7543 O 0 0 -1.1371 -1.4883 -0.2999 C 0 0 -1.3559 -0.3327 0.4706 C 0 0 -2.7493 0.0667 0.7401 C 0 0 -3.0302 0.9132 1.5710 O 0 0 -0.2804 0.4131 0.9523 C 0 0 0.9966 0.0215 0.6667 C 0 0 1.2262 -1.1181 -0.1017 C 0 0 0.1687 -1.8699 -0.5834 C 0 0 2.5002 -1.4947 -0.3807 O 0 0 3.5481 -0.6776 0.1450 C 0 0 1 0 0 0 3.4289 -0.5834 1.2243 H 0 0 4.9019 -1.3216 -0.1651 C 0 0 1 0 0 0 5.0045 -1.4532 -1.2423 H 0 0 6.0214 -0.4107 0.3481 C 0 0 2 0 0 0 5.9486 -0.3187 1.4318 H 0 0 5.8745 0.9720 -0.2945 C 0 0 1 0 0 0 5.9967 0.8867 -1.3742 H 0 0 4.4831 1.5274 0.0206 C 0 0 2 0 0 0 4.3763 1.6505 1.0984 H 0 0 3.4894 0.6176 -0.4559 O 0 0 4.3064 2.8823 -0.6677 C 0 0 3.0548 3.4533 -0.2812 O 0 0 6.8702 1.8515 0.2320 O 0 0 7.2897 -0.9682 -0.0019 O 0 0 4.9858 -2.5926 0.4826 O 0 0 -9.0726 1.2463 -0.1658 O 0 0 -5.9871 -1.8744 0.8765 H 0 0 -8.3043 -1.0521 0.8215 H 0 0 -6.9944 2.5380 -1.0935 H 0 0 -4.6749 1.7218 -1.0490 H 0 0 -4.1610 -2.2232 -1.3633 H 0 0 -0.4565 1.2965 1.5481 H 0 0 1.8316 0.5970 1.0382 H 0 0 0.3579 -2.7512 -1.1783 H 0 0 5.1166 3.5487 -0.3716 H 0 0 4.3250 2.7458 -1.7489 H 0 0 2.8756 4.3155 -0.6808 H 0 0 7.7779 1.5608 0.0686 H 0 0 7.4503 -1.8455 0.3718 H 0 0 4.3026 -3.2196 0.2084 H 0 0 -9.3258 1.7559 0.6161 H 0 0 1 6 1 0 1 2 2 0 1 36 1 0 2 3 1 0 2 37 1 0 3 4 2 0 3 35 1 0 4 5 1 0 4 38 1 0 5 6 2 0 5 39 1 0 6 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 40 1 0 9 10 1 0 10 17 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 14 41 1 0 15 16 1 0 15 42 1 0 16 17 2 0 16 18 1 0 17 43 1 0 18 19 1 0 19 20 1 0 19 29 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 34 1 0 23 24 1 0 23 25 1 0 23 33 1 0 25 26 1 0 25 27 1 0 25 32 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 1 0 30 44 1 0 30 45 1 0 31 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 M END > Phyto_00248 > Daidzin $$$$ Phyto_00249 SciTegic07211614013D 26 28 0 0 0 0 999 V2000 3.6837 -1.0643 -0.0125 C 0 0 2.4875 -1.7636 -0.0094 C 0 0 1.2784 -1.0757 -0.0053 C 0 0 1.2765 0.3317 -0.0048 C 0 0 2.4911 1.0239 -0.0083 C 0 0 3.6893 0.3155 -0.0119 C 0 0 2.5019 2.3798 -0.0083 O 0 0 0.0001 1.0694 0.0000 C 0 0 0.0002 2.2854 0.0001 O 0 0 -1.2765 0.3319 0.0043 C 0 0 -1.2786 -1.0755 0.0037 C 0 0 -0.0002 -1.8162 -0.0011 C 0 0 -0.0003 -3.0315 0.0035 O 0 0 -2.4878 -1.7632 0.0072 C 0 0 -3.6838 -1.0637 0.0117 C 0 0 -3.6893 0.3161 0.0119 C 0 0 -2.4909 1.0244 0.0084 C 0 0 -2.5015 2.3803 0.0094 O 0 0 4.6193 -1.6037 -0.0149 H 0 0 2.4938 -2.8436 -0.0099 H 0 0 4.6285 0.8487 -0.0143 H 0 0 2.5076 2.7731 0.8751 H 0 0 -2.4943 -2.8431 0.0065 H 0 0 -4.6196 -1.6030 0.0148 H 0 0 -4.6283 0.8495 0.0150 H 0 0 -2.5072 2.7742 -0.8737 H 0 0 1 6 1 0 1 2 2 0 1 19 1 0 2 3 1 0 2 20 1 0 3 12 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 6 21 1 0 7 22 1 0 8 9 2 0 8 10 1 0 10 17 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 14 23 1 0 15 16 1 0 15 24 1 0 16 17 2 0 16 25 1 0 17 18 1 0 18 26 1 0 M END > Phyto_00249 > Danthrone $$$$ Phyto_00250 SciTegic07211614013D 19 20 0 0 0 0 999 V2000 -0.8978 1.9999 0.0040 C 0 0 -2.1380 1.4292 -0.0085 C 0 0 -2.2779 0.0440 -0.0224 C 0 0 -1.1586 -0.7776 -0.0242 C 0 0 0.1116 -0.2117 -0.0116 C 0 0 0.2430 1.1887 0.0030 C 0 0 1.5849 1.7752 0.0163 C 0 0 2.6525 0.9354 0.0140 C 0 0 2.4475 -0.4598 -0.0001 C 0 0 3.4135 -1.2016 -0.0016 O 0 0 1.2151 -0.9909 -0.0127 O 0 0 -1.3039 -2.1305 -0.0387 O 0 0 -3.5193 -0.5080 -0.0347 O 0 0 -0.7971 3.0751 0.0151 H 0 0 -3.0169 2.0568 -0.0080 H 0 0 1.7220 2.8464 0.0280 H 0 0 3.6558 1.3351 0.0237 H 0 0 -1.3506 -2.5305 0.8404 H 0 0 -3.8836 -0.6765 0.8450 H 0 0 1 6 1 0 1 2 2 0 1 14 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 12 1 0 5 11 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 12 18 1 0 13 19 1 0 M END > Phyto_00250 > Daphnetin $$$$ Phyto_00251 SciTegic07211614013D 90 95 0 0 0 0 999 V2000 -3.0101 4.0565 -0.6981 C 0 0 -3.6223 2.7270 -0.8232 N 0 0 -4.8902 2.7981 -1.5671 C 0 0 -5.2873 1.3817 -1.9841 C 0 0 -5.2345 0.4606 -0.7920 C 0 0 -5.8863 -0.7609 -0.8733 C 0 0 -5.8608 -1.6402 0.1947 C 0 0 -5.1763 -1.2941 1.3558 C 0 0 -4.5291 -0.0737 1.4323 C 0 0 -4.5584 0.8054 0.3594 C 0 0 -3.8405 2.1229 0.4949 C 0 0 1 0 0 0 -4.4405 2.7984 1.1047 H 0 0 -2.4894 1.8941 1.1753 C 0 0 -1.6511 0.9705 0.3296 C 0 0 -0.9035 1.4804 -0.7159 C 0 0 -0.1342 0.6360 -1.4927 C 0 0 -0.1121 -0.7250 -1.2230 C 0 0 -0.8674 -1.2348 -0.1765 C 0 0 -1.6305 -0.3852 0.6008 C 0 0 0.6434 -1.5578 -1.9858 O 0 0 1.7680 -2.0855 -1.4329 C 0 0 2.5120 -3.0306 -2.1331 C 0 0 3.6570 -3.5657 -1.5651 C 0 0 4.0580 -3.1606 -0.3057 C 0 0 3.3190 -2.2217 0.3900 C 0 0 2.1757 -1.6839 -0.1707 C 0 0 3.7606 -1.7841 1.7627 C 0 0 4.8395 -0.7071 1.6322 C 0 0 2 0 0 0 5.2193 -0.4566 2.6227 H 0 0 4.2396 0.5240 1.0045 C 0 0 2.9826 0.9321 1.4266 C 0 0 2.3922 2.0584 0.8815 C 0 0 3.0650 2.7852 -0.0960 C 0 0 4.3181 2.3737 -0.5147 C 0 0 4.9050 1.2434 0.0342 C 0 0 6.2698 0.8338 -0.4575 C 0 0 6.9064 -0.1482 0.5263 C 0 0 5.9383 -1.2202 0.8081 N 0 0 6.5932 -2.3640 1.4568 C 0 0 2.4941 3.8947 -0.6369 O 0 0 3.2446 4.5897 -1.6347 C 0 0 1.1595 2.4531 1.2988 O 0 0 0.5830 1.7337 2.3906 C 0 0 2.1164 -3.4277 -3.3721 O 0 0 -5.1445 -2.1513 2.4111 O 0 0 -4.4223 -1.7279 3.5693 C 0 0 -6.5011 -2.8370 0.1100 O 0 0 -7.1822 -3.1232 -1.1132 C 0 0 -2.0133 3.9585 -0.2680 H 0 0 -2.9370 4.5170 -1.6833 H 0 0 -3.6256 4.6805 -0.0501 H 0 0 -4.7601 3.4181 -2.4541 H 0 0 -5.6657 3.2232 -0.9300 H 0 0 -4.5986 1.0233 -2.7492 H 0 0 -6.3001 1.3951 -2.3866 H 0 0 -6.4171 -1.0271 -1.7754 H 0 0 -3.9974 0.1963 2.3328 H 0 0 -2.6478 1.4452 2.1559 H 0 0 -1.9748 2.8479 1.2912 H 0 0 -0.9213 2.5397 -0.9256 H 0 0 0.4498 1.0348 -2.3089 H 0 0 -0.8552 -2.2942 0.0330 H 0 0 -2.2151 -0.7809 1.4182 H 0 0 4.2364 -4.2990 -2.1064 H 0 0 4.9482 -3.5818 0.1377 H 0 0 1.6004 -0.9504 0.3747 H 0 0 2.9073 -1.3796 2.3071 H 0 0 4.1647 -2.6395 2.3043 H 0 0 2.4615 0.3669 2.1851 H 0 0 4.8419 2.9359 -1.2736 H 0 0 6.9022 1.7171 -0.5472 H 0 0 6.1734 0.3573 -1.4330 H 0 0 7.1574 0.3709 1.4513 H 0 0 7.8077 -0.5750 0.0863 H 0 0 5.8766 -3.1777 1.5684 H 0 0 7.4304 -2.6986 0.8442 H 0 0 6.9586 -2.0643 2.4390 H 0 0 4.1909 4.9247 -1.2099 H 0 0 3.4393 3.9218 -2.4738 H 0 0 2.6762 5.4527 -1.9814 H 0 0 -0.4157 2.1203 2.5935 H 0 0 0.5183 0.6761 2.1352 H 0 0 1.2068 1.8561 3.2761 H 0 0 1.5206 -4.1894 -3.3695 H 0 0 -3.3800 -1.5520 3.3034 H 0 0 -4.8598 -0.8065 3.9535 H 0 0 -4.4763 -2.5024 4.3344 H 0 0 -6.4686 -3.1139 -1.9371 H 0 0 -7.6488 -4.1061 -1.0479 H 0 0 -7.9485 -2.3680 -1.2877 H 0 0 1 2 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 52 1 0 3 53 1 0 4 5 1 0 4 54 1 0 4 55 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 56 1 0 7 8 2 0 7 47 1 0 8 9 1 0 8 45 1 0 9 10 2 0 9 57 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 58 1 0 13 59 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 60 1 0 16 17 2 0 16 61 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 62 1 0 19 63 1 0 20 21 1 0 21 26 1 0 21 22 2 0 22 23 1 0 22 44 1 0 23 24 2 0 23 64 1 0 24 25 1 0 24 65 1 0 25 26 2 0 25 27 1 0 26 66 1 0 27 28 1 0 27 67 1 0 27 68 1 0 28 29 1 0 28 38 1 0 28 30 1 0 30 35 1 0 30 31 2 0 31 32 1 0 31 69 1 0 32 33 2 0 32 42 1 0 33 34 1 0 33 40 1 0 34 35 2 0 34 70 1 0 35 36 1 0 36 37 1 0 36 71 1 0 36 72 1 0 37 38 1 0 37 73 1 0 37 74 1 0 38 39 1 0 39 75 1 0 39 76 1 0 39 77 1 0 40 41 1 0 41 78 1 0 41 79 1 0 41 80 1 0 42 43 1 0 43 81 1 0 43 82 1 0 43 83 1 0 44 84 1 0 45 46 1 0 46 85 1 0 46 86 1 0 46 87 1 0 47 48 1 0 48 88 1 0 48 89 1 0 48 90 1 0 M END > Phyto_00251 > Dauricine $$$$ Phyto_00252 SciTegic07211614013D 75 79 0 0 0 0 999 V2000 3.6949 -0.2148 -2.1721 C 0 0 2.7027 0.8204 -1.6780 C 0 0 2.7845 1.3328 -0.4526 C 0 0 3.7971 0.7555 0.4945 C 0 0 2 0 0 0 4.7630 0.6300 -0.0476 H 0 0 3.2665 -0.6273 0.8303 C 0 0 3.9845 -1.6078 0.6911 O 0 0 1.8611 -0.7980 1.3507 C 0 0 2 0 0 0 1.7676 -2.1951 1.9790 C 0 0 2 0 0 0 2.6875 -2.3622 2.5446 H 0 0 1.6491 -3.2368 0.8756 C 0 0 0.3092 -3.0714 0.1795 C 0 0 2 0 0 0 0.2579 -3.6859 -0.7318 H 0 0 -0.1117 -1.6296 -0.0794 C 0 0 2 0 0 0 0.7789 -0.4909 0.3700 C 0 0 1 0 0 0 1.3413 -0.3119 -0.5647 H 0 0 -0.0138 0.8038 0.5413 C 0 0 1 0 0 0 -0.0406 1.1892 1.5558 H 0 0 0.4378 1.9171 -0.4274 C 0 0 1 0 0 0 1.8375 2.4391 -0.1350 C 0 0 1.8920 2.9512 1.2995 C 0 0 2.1297 3.6543 -1.0332 C 0 0 0.2934 1.5029 -1.8776 C 0 0 1.6121 1.2977 -2.6083 C 0 0 2 0 0 0 1.9166 2.2119 -3.1185 H 0 0 1.4158 0.2952 -3.6242 O 0 0 -0.4582 3.0257 -0.2225 O 0 0 -1.4277 0.5370 0.2188 O 0 0 -2.3528 1.2573 0.8823 C 0 0 -2.0058 2.0823 1.7036 O 0 0 -3.7892 1.0438 0.6110 C 0 0 -4.1913 0.1004 -0.3365 C 0 0 -5.5344 -0.0972 -0.5814 C 0 0 -6.4819 0.6441 0.1022 C 0 0 -6.0901 1.5846 1.0384 C 0 0 -4.7506 1.7887 1.2969 C 0 0 -1.2993 -1.8819 0.8705 C 0 0 -0.8407 -3.2361 1.0067 O 0 0 -0.5361 -1.4493 -1.4640 O 0 0 -1.3620 -2.3764 -1.9739 C 0 0 -1.7203 -3.3071 -1.2917 O 0 0 -1.8424 -2.2566 -3.3973 C 0 0 0.6550 -2.2408 2.8626 O 0 0 1.7452 0.0814 2.5866 C 0 0 4.1013 1.5209 1.6463 O 0 0 3.3262 -1.2131 -1.9363 H 0 0 3.8148 -0.1173 -3.2511 H 0 0 4.6569 -0.0581 -1.6840 H 0 0 1.7163 -4.2398 1.3032 H 0 0 2.4539 -3.1089 0.1494 H 0 0 2.9320 3.0687 1.6041 H 0 0 1.3844 3.9138 1.3611 H 0 0 1.3986 2.2373 1.9591 H 0 0 1.8760 3.4125 -2.0654 H 0 0 1.5322 4.5034 -0.7015 H 0 0 3.1880 3.9075 -0.9690 H 0 0 -0.3085 0.6011 -1.9471 H 0 0 -0.2650 2.2953 -2.4007 H 0 0 2.2086 0.0995 -4.1421 H 0 0 -1.3885 2.8138 -0.3802 H 0 0 -3.4526 -0.4762 -0.8735 H 0 0 -5.8469 -0.8297 -1.3109 H 0 0 -7.5320 0.4881 -0.0961 H 0 0 -6.8349 2.1601 1.5681 H 0 0 -4.4462 2.5232 2.0279 H 0 0 -1.2659 -1.3029 1.7953 H 0 0 -2.2767 -1.8021 0.3794 H 0 0 -0.9862 -2.2671 -4.0718 H 0 0 -2.4992 -3.0945 -3.6308 H 0 0 -2.3891 -1.3215 -3.5187 H 0 0 0.5426 -3.0908 3.3098 H 0 0 2.2748 -0.3865 3.4165 H 0 0 2.1835 1.0578 2.3802 H 0 0 0.6942 0.2030 2.8488 H 0 0 4.7721 1.1223 2.2175 H 0 0 1 2 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 24 1 0 2 3 2 0 3 20 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 45 1 0 6 7 2 0 6 8 1 0 8 15 1 0 8 9 1 0 8 44 1 0 9 10 1 0 9 11 1 0 9 43 1 0 11 12 1 0 11 49 1 0 11 50 1 0 12 13 1 0 12 38 1 0 12 14 1 0 14 15 1 0 14 37 1 0 14 39 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 28 1 0 19 20 1 0 19 23 1 0 19 27 1 0 20 21 1 0 20 22 1 0 21 51 1 0 21 52 1 0 21 53 1 0 22 54 1 0 22 55 1 0 22 56 1 0 23 24 1 0 23 57 1 0 23 58 1 0 24 25 1 0 24 26 1 0 26 59 1 0 27 60 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 36 1 0 31 32 2 0 32 33 1 0 32 61 1 0 33 34 2 0 33 62 1 0 34 35 1 0 34 63 1 0 35 36 2 0 35 64 1 0 36 65 1 0 37 38 1 0 37 66 1 0 37 67 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 68 1 0 42 69 1 0 42 70 1 0 43 71 1 0 44 72 1 0 44 73 1 0 44 74 1 0 45 75 1 0 M END > Phyto_00252 > 10-Deacetylbaccatin III $$$$ Phyto_00253 SciTegic07211614013D 106111 0 0 0 0 999 V2000 6.9479 3.4661 0.1241 C 0 0 6.5947 2.4816 -0.9893 C 0 0 6.7137 3.2054 -2.3407 C 0 0 7.5604 1.2975 -0.9842 C 0 0 1 0 0 0 7.3681 0.6723 -1.8602 H 0 0 8.9046 1.7848 -1.0535 O 0 0 7.3883 0.4660 0.2816 C 0 0 2 0 0 0 7.6087 1.0845 1.1594 H 0 0 8.3095 -0.6261 0.2749 O 0 0 5.9563 -0.0512 0.4034 C 0 0 1 0 0 0 5.5849 -0.9657 -0.7551 C 0 0 1 0 0 0 5.5938 -0.4022 -1.6894 H 0 0 6.5362 -2.0321 -0.8617 O 0 0 4.1994 -1.5790 -0.5427 C 0 0 3.1185 -0.5346 -0.3285 C 0 0 2 0 0 0 2.7507 0.0290 -1.7101 C 0 0 3.5708 0.6175 0.5155 C 0 0 2.7863 1.2338 1.3607 C 0 0 1.3655 0.8473 1.6482 C 0 0 0.8376 -0.0718 0.5487 C 0 0 1 0 0 0 0.7294 0.5548 -0.3632 H 0 0 1.8489 -1.1699 0.2646 C 0 0 2 0 0 0 2.2669 -1.8513 1.5792 C 0 0 1.3142 -2.2404 -0.6775 C 0 0 -0.0662 -2.7382 -0.2195 C 0 0 -1.0075 -1.5336 -0.2202 C 0 0 2 0 0 0 -0.8181 -1.0056 -1.1896 H 0 0 -0.5782 -0.5583 0.8687 C 0 0 1 0 0 0 -0.6599 -1.1671 2.2628 C 0 0 -1.5118 0.6644 0.8293 C 0 0 -2.9535 0.2139 1.0442 C 0 0 -3.3898 -0.7111 -0.0844 C 0 0 2 0 0 0 -3.3868 -0.1532 -1.0276 H 0 0 -4.7247 -1.1674 0.1651 O 0 0 -5.7392 -0.3282 -0.3904 C 0 0 1 0 0 0 -5.5628 -0.2031 -1.4587 H 0 0 -7.1108 -0.9718 -0.1711 C 0 0 2 0 0 0 -7.2707 -1.1343 0.8948 H 0 0 -7.1670 -2.2226 -0.8598 O 0 0 -8.1969 -0.0387 -0.7152 C 0 0 1 0 0 0 -8.0682 0.0848 -1.7905 H 0 0 -9.4848 -0.5977 -0.4489 O 0 0 -8.0769 1.3235 -0.0250 C 0 0 2 0 0 0 -8.2563 1.2074 1.0439 H 0 0 -9.0390 2.2255 -0.5754 O 0 0 -6.6680 1.8785 -0.2499 C 0 0 1 0 0 0 -6.5039 2.0325 -1.3165 H 0 0 -6.5230 3.1914 0.4755 C 0 0 -7.2586 4.2499 0.1012 O 0 0 -5.7445 3.2912 1.3942 O 0 0 -5.7055 0.9484 0.2509 O 0 0 -2.4668 -1.9225 -0.2265 C 0 0 1 0 0 0 -2.7910 -2.5551 -1.6036 C 0 0 -4.1642 -2.9492 -1.6354 O 0 0 -2.8092 -2.9667 0.8364 C 0 0 5.8391 -0.8131 1.7291 C 0 0 6.7232 -1.9357 1.7130 O 0 0 4.9935 1.1384 0.4264 C 0 0 2 0 0 0 5.2018 1.7453 1.3170 H 0 0 5.1578 1.9883 -0.8273 C 0 0 7.9621 3.8362 -0.0263 H 0 0 6.2493 4.3026 0.1047 H 0 0 6.8844 2.9621 1.0885 H 0 0 6.4598 2.5158 -3.1458 H 0 0 6.0298 4.0539 -2.3599 H 0 0 7.7359 3.5595 -2.4744 H 0 0 9.5749 1.0882 -1.0755 H 0 0 9.2358 -0.3588 0.1995 H 0 0 6.3657 -2.6395 -1.5945 H 0 0 4.2534 -2.3177 0.2482 H 0 0 3.9492 -2.1407 -1.4647 H 0 0 2.0525 0.8574 -1.5904 H 0 0 3.6524 0.3831 -2.2098 H 0 0 2.2865 -0.7538 -2.3099 H 0 0 3.2040 2.0708 1.9064 H 0 0 0.7580 1.7618 1.6717 H 0 0 1.3174 0.3867 2.6307 H 0 0 1.4093 -2.3689 2.0089 H 0 0 3.0621 -2.5695 1.3794 H 0 0 2.6255 -1.0981 2.2808 H 0 0 1.2022 -1.8736 -1.6945 H 0 0 1.9993 -3.0935 -0.6859 H 0 0 -0.4096 -3.4853 -0.9380 H 0 0 0.0073 -3.1955 0.7568 H 0 0 -1.7052 -1.3146 2.5342 H 0 0 -0.1434 -2.1269 2.2710 H 0 0 -0.1894 -0.4952 2.9808 H 0 0 -1.4168 1.1512 -0.1408 H 0 0 -1.2219 1.3577 1.6183 H 0 0 -3.6001 1.1044 1.0369 H 0 0 -3.0772 -0.2715 2.0076 H 0 0 -6.5025 -2.8621 -0.5688 H 0 0 -10.2215 -0.0546 -0.7610 H 0 0 -9.0159 3.1105 -0.1865 H 0 0 -7.1308 5.0706 0.5964 H 0 0 -2.6040 -1.8256 -2.3917 H 0 0 -2.1585 -3.4290 -1.7600 H 0 0 -4.4380 -3.3540 -2.4698 H 0 0 -3.7976 -3.3797 0.6348 H 0 0 -2.0693 -3.7667 0.8115 H 0 0 -2.8050 -2.4984 1.8206 H 0 0 6.1066 -0.1517 2.5532 H 0 0 4.8140 -1.1599 1.8595 H 0 0 6.7018 -2.4648 2.5221 H 0 0 4.4868 2.8498 -0.7746 H 0 0 4.9035 1.4048 -1.7150 H 0 0 1 2 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 60 1 0 2 3 1 0 2 4 1 0 3 64 1 0 3 65 1 0 3 66 1 0 4 5 1 0 4 6 1 0 4 7 1 0 6 67 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 68 1 0 10 11 1 0 10 56 1 0 10 58 1 0 11 12 1 0 11 13 1 0 11 14 1 0 13 69 1 0 14 15 1 0 14 70 1 0 14 71 1 0 15 22 1 0 15 16 1 0 15 17 1 0 16 72 1 0 16 73 1 0 16 74 1 0 17 58 1 0 17 18 2 0 18 19 1 0 18 75 1 0 19 20 1 0 19 76 1 0 19 77 1 0 20 28 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 23 78 1 0 23 79 1 0 23 80 1 0 24 25 1 0 24 81 1 0 24 82 1 0 25 26 1 0 25 83 1 0 25 84 1 0 26 52 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 29 85 1 0 29 86 1 0 29 87 1 0 30 31 1 0 30 88 1 0 30 89 1 0 31 32 1 0 31 90 1 0 31 91 1 0 32 33 1 0 32 34 1 0 32 52 1 0 34 35 1 0 35 36 1 0 35 51 1 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 39 92 1 0 40 41 1 0 40 42 1 0 40 43 1 0 42 93 1 0 43 44 1 0 43 45 1 0 43 46 1 0 45 94 1 0 46 47 1 0 46 48 1 0 46 51 1 0 48 49 1 0 48 50 2 0 49 95 1 0 52 53 1 0 52 55 1 0 53 54 1 0 53 96 1 0 53 97 1 0 54 98 1 0 55 99 1 0 55100 1 0 55101 1 0 56 57 1 0 56102 1 0 56103 1 0 57104 1 0 58 59 1 0 58 60 1 0 60105 1 0 60106 1 0 M END > Phyto_00253 > Deacylgymnemic acid $$$$ Phyto_00254 SciTegic07211614013D 31 30 0 0 0 0 999 V2000 6.2123 -0.2886 -0.1220 C 0 0 4.9395 0.5582 -0.0596 C 0 0 3.7161 -0.3604 -0.0446 C 0 0 2.4433 0.4864 0.0178 C 0 0 1.2198 -0.4322 0.0329 C 0 0 -0.0530 0.4146 0.0953 C 0 0 -1.2764 -0.5040 0.1103 C 0 0 -2.5492 0.3428 0.1727 C 0 0 -3.7727 -0.5758 0.1878 C 0 0 -5.0263 0.2582 0.2492 C 0 0 -5.8882 0.1152 -0.5845 O 0 0 7.0839 0.3659 -0.1327 H 0 0 6.2581 -0.9404 0.7504 H 0 0 6.2016 -0.8943 -1.0281 H 0 0 4.8937 1.2101 -0.9320 H 0 0 4.9502 1.1640 0.8465 H 0 0 3.7619 -1.0123 0.8278 H 0 0 3.7054 -0.9662 -0.9507 H 0 0 2.3975 1.1383 -0.8546 H 0 0 2.4540 1.0922 0.9239 H 0 0 1.2656 -1.0841 0.9053 H 0 0 1.2091 -1.0380 -0.8732 H 0 0 -0.0988 1.0665 -0.7771 H 0 0 -0.0423 1.0204 1.0013 H 0 0 -1.2306 -1.1559 0.9827 H 0 0 -1.2871 -1.1098 -0.7958 H 0 0 -2.5950 0.9947 -0.6997 H 0 0 -2.5385 0.9486 1.0788 H 0 0 -3.7269 -1.2277 1.0601 H 0 0 -3.7834 -1.1816 -0.7183 H 0 0 -5.1560 0.9807 1.0414 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 3 1 0 2 15 1 0 2 16 1 0 3 4 1 0 3 17 1 0 3 18 1 0 4 5 1 0 4 19 1 0 4 20 1 0 5 6 1 0 5 21 1 0 5 22 1 0 6 7 1 0 6 23 1 0 6 24 1 0 7 8 1 0 7 25 1 0 7 26 1 0 8 9 1 0 8 27 1 0 8 28 1 0 9 10 1 0 9 29 1 0 9 30 1 0 10 11 2 0 10 31 1 0 M END > Phyto_00254 > Decanal $$$$ Phyto_00255 SciTegic07211614013D 44 46 0 0 0 0 999 V2000 -5.4693 -1.8124 0.8204 C 0 0 -4.7537 -2.1430 -0.4640 C 0 0 -3.7272 -1.3969 -0.8649 C 0 0 -3.2125 -0.3284 0.0027 C 0 0 -3.7822 -0.0627 1.0428 O 0 0 -2.1083 0.3571 -0.3550 O 0 0 -1.6568 1.3987 0.5503 C 0 0 1 0 0 0 -2.5099 1.8146 1.0864 H 0 0 -0.6537 0.8164 1.5489 C 0 0 0.6449 0.5111 0.8451 C 0 0 0.9489 1.0750 -0.3895 C 0 0 2.1541 0.7816 -1.0157 C 0 0 3.0623 -0.0780 -0.4168 C 0 0 2.7452 -0.6457 0.8308 C 0 0 1.5301 -0.3398 1.4498 C 0 0 3.7046 -1.5549 1.4626 C 0 0 4.8659 -1.8062 0.8025 C 0 0 5.1044 -1.1954 -0.4440 C 0 0 6.1510 -1.4344 -1.0193 O 0 0 4.2313 -0.3650 -1.0231 O 0 0 0.0880 1.9156 -1.0198 O 0 0 -0.9556 2.5071 -0.2452 C 0 0 -1.9618 3.1908 -1.1732 C 0 0 -0.3618 3.5363 0.7187 C 0 0 -5.2005 -3.3185 -1.2945 C 0 0 -5.8576 -0.7953 0.7685 H 0 0 -6.2946 -2.5094 0.9663 H 0 0 -4.7733 -1.8935 1.6553 H 0 0 -3.2725 -1.5766 -1.8279 H 0 0 -0.4736 1.5387 2.3451 H 0 0 -1.0586 -0.1007 1.9769 H 0 0 2.3847 1.2254 -1.9729 H 0 0 1.2888 -0.7762 2.4078 H 0 0 3.4965 -2.0094 2.4199 H 0 0 5.6017 -2.4702 1.2315 H 0 0 -1.4581 3.9714 -1.7432 H 0 0 -2.3826 2.4547 -1.8582 H 0 0 -2.7615 3.6332 -0.5791 H 0 0 -1.1601 3.9790 1.3144 H 0 0 0.3543 3.0458 1.3780 H 0 0 0.1433 4.3173 0.1503 H 0 0 -4.5689 -3.3994 -2.1791 H 0 0 -5.1190 -4.2317 -0.7051 H 0 0 -6.2369 -3.1745 -1.6000 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 29 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 22 1 0 7 9 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 21 1 0 12 13 2 0 12 32 1 0 13 20 1 0 13 14 1 0 14 15 2 0 14 16 1 0 15 33 1 0 16 17 2 0 16 34 1 0 17 18 1 0 17 35 1 0 18 19 2 0 18 20 1 0 21 22 1 0 22 23 1 0 22 24 1 0 23 36 1 0 23 37 1 0 23 38 1 0 24 39 1 0 24 40 1 0 24 41 1 0 25 42 1 0 25 43 1 0 25 44 1 0 M END > Phyto_00255 > Decursin $$$$ Phyto_00256 SciTegic07211614013D 52 54 0 0 0 0 999 V2000 -1.6374 -0.8260 -1.8353 C 0 0 -0.8205 -0.2530 -0.6755 C 0 0 1 0 0 0 -0.5856 1.2426 -0.9036 C 0 0 -1.9266 1.9756 -0.9508 C 0 0 -2.6561 1.7774 0.3801 C 0 0 2 0 0 0 -2.0434 2.1677 1.1927 H 0 0 -2.9054 0.2849 0.6000 C 0 0 1 0 0 0 -1.5701 -0.4630 0.6410 C 0 0 1 0 0 0 -0.9672 -0.0857 1.4670 H 0 0 -1.8483 -1.9545 0.8492 C 0 0 -0.5234 -2.7112 0.9802 C 0 0 0.3211 -2.4065 -0.2377 C 0 0 0.8478 -3.3711 -0.9506 C 0 0 0.5403 -0.9575 -0.6083 C 0 0 2 0 0 0 1.0314 -0.8970 -1.5796 H 0 0 1.4147 -0.2839 0.4512 C 0 0 2.7913 -0.8969 0.4303 C 0 0 3.8766 -0.1121 0.2723 C 0 0 5.3002 -0.5215 0.2256 C 0 0 6.0090 0.5916 0.0499 C 0 0 5.2230 1.6812 -0.0190 O 0 0 3.9227 1.3601 0.1080 C 0 0 2.9762 2.1230 0.0873 O 0 0 -3.6415 0.0821 1.9258 C 0 0 -3.7600 -0.2622 -0.5452 C 0 0 -5.0720 0.2991 -0.4707 O 0 0 -3.9054 2.4703 0.3475 O 0 0 -2.3618 -1.5435 -1.4499 H 0 0 -2.1623 -0.0176 -2.3443 H 0 0 -0.9702 -1.3251 -2.5380 H 0 0 0.0179 1.6430 -0.0889 H 0 0 -0.0611 1.3871 -1.8481 H 0 0 -1.7546 3.0391 -1.1169 H 0 0 -2.5329 1.5737 -1.7626 H 0 0 -2.4354 -2.0908 1.7575 H 0 0 -2.4050 -2.3423 -0.0038 H 0 0 -0.0016 -2.3853 1.8799 H 0 0 -0.7163 -3.7827 1.0346 H 0 0 1.4485 -3.1363 -1.8168 H 0 0 0.6814 -4.4012 -0.6720 H 0 0 0.9683 -0.4267 1.4352 H 0 0 1.4886 0.7823 0.2370 H 0 0 2.9086 -1.9647 0.5419 H 0 0 5.6865 -1.5263 0.3124 H 0 0 7.0859 0.6168 -0.0285 H 0 0 -4.5948 0.6098 1.8966 H 0 0 -3.8197 -0.9816 2.0834 H 0 0 -3.0344 0.4736 2.7421 H 0 0 -3.3040 0.0050 -1.4985 H 0 0 -3.8239 -1.3473 -0.4645 H 0 0 -5.6697 -0.0041 -1.1677 H 0 0 -3.8229 3.4235 0.2070 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 8 1 0 2 14 1 0 2 3 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 7 1 0 5 27 1 0 7 8 1 0 7 24 1 0 7 25 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 35 1 0 10 36 1 0 11 12 1 0 11 37 1 0 11 38 1 0 12 13 2 0 12 14 1 0 13 39 1 0 13 40 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 41 1 0 16 42 1 0 17 18 2 0 17 43 1 0 18 22 1 0 18 19 1 0 19 20 2 0 19 44 1 0 20 21 1 0 20 45 1 0 21 22 1 0 22 23 2 0 24 46 1 0 24 47 1 0 24 48 1 0 25 26 1 0 25 49 1 0 25 50 1 0 26 51 1 0 27 52 1 0 M END > Phyto_00256 > Dehydroandrographolide $$$$ Phyto_00257 SciTegic07211614013D 35 37 0 0 0 0 999 V2000 2.1330 1.5791 -1.3427 C 0 0 1.5384 1.5993 -0.1756 C 0 0 0.4806 2.6320 0.0768 C 0 0 -0.8698 2.1471 -0.3392 C 0 0 -1.1723 0.8838 0.4769 C 0 0 2 0 0 0 -1.0436 1.0937 1.5388 H 0 0 -0.3409 -0.2955 0.0915 C 0 0 1 0 0 0 -0.0837 -0.1297 -0.9547 H 0 0 0.9490 -0.6074 0.7689 C 0 0 2 0 0 0 0.7352 -0.9534 1.7802 H 0 0 1.9376 0.6004 0.8454 C 0 0 1 0 0 0 1.9176 1.0428 1.8414 H 0 0 3.3333 0.0179 0.5389 C 0 0 2.9821 -1.1412 -0.4746 C 0 0 1.6760 -1.7208 0.0392 C 0 0 1.2557 -2.9515 -0.1186 C 0 0 -1.2449 -1.4390 0.0630 O 0 0 -2.4996 -0.9900 -0.1541 C 0 0 -3.4138 -1.6628 -0.5884 O 0 0 -2.6000 0.4356 0.2117 C 0 0 -3.7054 1.1721 0.2930 C 0 0 1.7905 2.2288 -2.1346 H 0 0 2.9657 0.9128 -1.5131 H 0 0 0.7231 3.5347 -0.4839 H 0 0 0.4618 2.8683 1.1408 H 0 0 -0.8670 1.9095 -1.4030 H 0 0 -1.6194 2.9108 -0.1320 H 0 0 3.9813 0.7778 0.1022 H 0 0 3.7821 -0.4029 1.4387 H 0 0 3.7618 -1.9029 -0.4815 H 0 0 2.8485 -0.7233 -1.4724 H 0 0 0.3039 -3.2539 0.2925 H 0 0 1.8610 -3.6637 -0.6597 H 0 0 -3.6415 2.2127 0.5748 H 0 0 -4.6665 0.7292 0.0771 H 0 0 1 2 2 0 1 22 1 0 1 23 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 24 1 0 3 25 1 0 4 5 1 0 4 26 1 0 4 27 1 0 5 6 1 0 5 20 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 17 1 0 9 10 1 0 9 15 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 28 1 0 13 29 1 0 14 15 1 0 14 30 1 0 14 31 1 0 15 16 2 0 16 32 1 0 16 33 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 34 1 0 21 35 1 0 M END > Phyto_00257 > Dehydrocostus lactone $$$$ Phyto_00258 SciTegic07211614013D 82 87 0 0 0 0 999 V2000 3.1857 -2.8180 1.1827 C 0 0 2.4460 -2.3725 -0.0536 C 0 0 1.1755 -2.1640 -0.1209 C 0 0 0.8057 -1.6165 -1.4979 C 0 0 2 0 0 0 0.7553 -0.5286 -1.4745 H 0 0 -0.4645 -2.1657 -1.8269 O 0 0 -1.0388 -2.7193 -0.6363 C 0 0 1 0 0 0 -0.9403 -3.8068 -0.6751 H 0 0 -0.2049 -2.1804 0.5503 C 0 0 1 0 0 0 -0.2245 -3.1486 1.7410 C 0 0 -0.4963 -0.7458 0.9691 C 0 0 2 0 0 0 -0.0143 -0.0714 0.2598 H 0 0 0.1260 -0.5072 2.3507 C 0 0 1.6026 -0.2474 2.1984 C 0 0 2.3904 -0.1954 3.2840 O 0 0 3.7788 0.1742 3.0738 C 0 0 2.0774 -0.0858 1.0991 O 0 0 -1.9937 -0.3944 1.0473 C 0 0 2 0 0 0 -2.6192 -0.9790 2.3154 C 0 0 -2.5689 -0.8725 -0.2522 C 0 0 1 0 0 0 -1.9668 -0.3991 -1.0676 H 0 0 -2.5002 -2.3833 -0.4843 C 0 0 1 0 0 0 -2.9080 -2.9293 0.3602 H 0 0 -3.3419 -2.5686 -1.6289 O 0 0 -4.0944 -1.3430 -1.8854 C 0 0 -4.0412 -0.5795 -0.5417 C 0 0 1 0 0 0 -5.0499 -1.2058 0.4186 C 0 0 -4.1822 0.9269 -0.5915 C 0 0 2 0 0 0 -5.2465 1.1853 -0.6708 H 0 0 -3.4939 1.4594 -1.7245 O 0 0 -3.6174 1.5218 0.7045 C 0 0 -2.1720 1.1408 1.0034 C 0 0 2 0 0 0 -1.8940 1.5538 1.9756 H 0 0 -1.3072 1.7075 -0.0135 O 0 0 -0.8560 2.9604 0.1956 C 0 0 0.0246 3.5988 -0.7925 C 0 0 0.4375 4.8500 -0.6057 C 0 0 -0.1198 5.6655 0.5325 C 0 0 1.4625 5.4515 -1.5324 C 0 0 -1.1776 3.5621 1.2015 O 0 0 1.9514 -2.0762 -2.4072 C 0 0 3.1193 -2.1056 -1.3860 C 0 0 1 0 0 0 3.8150 -2.9103 -1.6258 H 0 0 3.8363 -0.7816 -1.3594 C 0 0 3.2886 0.4219 -1.1126 C 0 0 4.2562 1.3507 -1.1810 O 0 0 5.4262 0.7580 -1.4701 C 0 0 5.2143 -0.5649 -1.5899 C 0 0 4.2405 -2.9561 0.9450 H 0 0 3.0845 -2.0602 1.9595 H 0 0 2.7668 -3.7598 1.5371 H 0 0 0.5094 -2.8294 2.4810 H 0 0 -1.2172 -3.1508 2.1912 H 0 0 0.0203 -4.1533 1.3964 H 0 0 -0.3483 0.3553 2.8188 H 0 0 -0.0254 -1.3882 2.9744 H 0 0 4.2262 -0.4966 2.3404 H 0 0 3.8304 1.1995 2.7076 H 0 0 4.3218 0.0970 4.0157 H 0 0 -2.0137 -0.7044 3.1792 H 0 0 -3.6277 -0.5842 2.4384 H 0 0 -2.6618 -2.0650 2.2321 H 0 0 -3.6195 -0.7570 -2.6650 H 0 0 -5.1261 -1.5717 -2.1344 H 0 0 -4.9525 -0.7429 1.4006 H 0 0 -6.0595 -1.0459 0.0401 H 0 0 -4.8577 -2.2756 0.5005 H 0 0 -3.5524 2.4213 -1.8039 H 0 0 -3.6693 2.6146 0.6283 H 0 0 -4.2465 1.2278 1.5433 H 0 0 0.3366 3.0525 -1.6704 H 0 0 0.4411 5.4507 1.4421 H 0 0 -0.0351 6.7260 0.2952 H 0 0 -1.1686 5.4095 0.6833 H 0 0 0.9571 5.9362 -2.3677 H 0 0 2.0553 6.1878 -0.9897 H 0 0 2.1165 4.6655 -1.9101 H 0 0 2.1397 -1.3555 -3.2023 H 0 0 1.7573 -3.0688 -2.8143 H 0 0 2.2472 0.6095 -0.8965 H 0 0 6.3761 1.2586 -1.5864 H 0 0 5.9555 -1.3177 -1.8144 H 0 0 1 2 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 42 1 0 2 3 2 0 3 9 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 41 1 0 6 7 1 0 7 8 1 0 7 22 1 0 7 9 1 0 9 10 1 0 9 11 1 0 10 52 1 0 10 53 1 0 10 54 1 0 11 12 1 0 11 13 1 0 11 18 1 0 13 14 1 0 13 55 1 0 13 56 1 0 14 15 1 0 14 17 2 0 15 16 1 0 16 57 1 0 16 58 1 0 16 59 1 0 18 32 1 0 18 19 1 0 18 20 1 0 19 60 1 0 19 61 1 0 19 62 1 0 20 21 1 0 20 26 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 25 63 1 0 25 64 1 0 26 27 1 0 26 28 1 0 27 65 1 0 27 66 1 0 27 67 1 0 28 29 1 0 28 30 1 0 28 31 1 0 30 68 1 0 31 32 1 0 31 69 1 0 31 70 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 35 40 2 0 36 37 2 0 36 71 1 0 37 38 1 0 37 39 1 0 38 72 1 0 38 73 1 0 38 74 1 0 39 75 1 0 39 76 1 0 39 77 1 0 41 42 1 0 41 78 1 0 41 79 1 0 42 43 1 0 42 44 1 0 44 48 1 0 44 45 2 0 45 46 1 0 45 80 1 0 46 47 1 0 47 48 2 0 47 81 1 0 48 82 1 0 M END > Phyto_00258 > 2',3'-Dehydrosalannol $$$$ Phyto_00259 SciTegic07211614013D 55 59 0 0 0 0 999 V2000 -7.7494 -0.9958 1.8706 C 0 0 -7.6617 -1.5542 0.5582 O 0 0 -6.5063 -1.3423 -0.1271 C 0 0 -6.3523 -1.8574 -1.4105 C 0 0 -7.3568 -2.5739 -1.9824 O 0 0 -5.1753 -1.6339 -2.1068 C 0 0 -4.1552 -0.9053 -1.5241 C 0 0 -4.3060 -0.3984 -0.2467 C 0 0 -3.1909 0.3955 0.3836 C 0 0 2 0 0 0 -3.2653 0.3357 1.4694 H 0 0 -3.2834 1.8613 -0.0615 C 0 0 1 0 0 0 -3.2020 1.9217 -1.1468 H 0 0 -4.6194 2.4544 0.3904 C 0 0 -4.7507 3.7805 -0.1256 O 0 0 -2.2048 2.5824 0.5435 O 0 0 -0.9732 2.0076 0.4820 C 0 0 -0.8344 0.6528 0.1928 C 0 0 0.4248 0.0826 0.1417 C 0 0 1.5561 0.8676 0.3784 C 0 0 2.9001 0.2633 0.3256 C 0 0 3.1189 -0.9084 0.9858 C 0 0 2.1104 -1.5038 1.6789 O 0 0 4.4066 -1.5030 0.9443 C 0 0 5.4500 -0.8056 0.1757 C 0 0 6.7492 -1.3210 0.0806 C 0 0 7.0708 -2.4835 0.7027 O 0 0 7.7017 -0.6356 -0.6504 C 0 0 7.3703 0.5554 -1.2871 C 0 0 8.3132 1.2198 -2.0030 O 0 0 6.0867 1.0712 -1.1977 C 0 0 5.1177 0.3991 -0.4687 C 0 0 3.8624 0.8859 -0.3764 O 0 0 4.6399 -2.5517 1.5237 O 0 0 1.4096 2.2276 0.6658 C 0 0 0.1524 2.7885 0.7159 C 0 0 -1.9271 -0.1243 -0.0431 O 0 0 -5.4777 -0.6178 0.4534 C 0 0 -6.9581 -1.4101 2.4954 H 0 0 -7.6375 0.0869 1.8130 H 0 0 -8.7195 -1.2382 2.3046 H 0 0 -7.3078 -3.5246 -1.8126 H 0 0 -5.0548 -2.0291 -3.1047 H 0 0 -3.2385 -0.7315 -2.0680 H 0 0 -5.4361 1.8367 0.0167 H 0 0 -4.6545 2.4831 1.4794 H 0 0 -5.5763 4.2189 0.1219 H 0 0 0.5334 -0.9686 -0.0809 H 0 0 2.3652 -2.3299 2.1122 H 0 0 6.9320 -3.2716 0.1598 H 0 0 8.7056 -1.0263 -0.7274 H 0 0 8.8180 1.8632 -1.4870 H 0 0 5.8414 1.9974 -1.6960 H 0 0 2.2815 2.8383 0.8482 H 0 0 0.0409 3.8395 0.9382 H 0 0 -5.5929 -0.2207 1.4511 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 3 37 1 0 3 4 2 0 4 5 1 0 4 6 1 0 5 41 1 0 6 7 2 0 6 42 1 0 7 8 1 0 7 43 1 0 8 9 1 0 8 37 2 0 9 10 1 0 9 36 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 15 1 0 13 14 1 0 13 44 1 0 13 45 1 0 14 46 1 0 15 16 1 0 16 35 1 0 16 17 2 0 17 18 1 0 17 36 1 0 18 19 2 0 18 47 1 0 19 20 1 0 19 34 1 0 20 32 1 0 20 21 2 0 21 22 1 0 21 23 1 0 22 48 1 0 23 24 1 0 23 33 2 0 24 31 1 0 24 25 2 0 25 26 1 0 25 27 1 0 26 49 1 0 27 28 2 0 27 50 1 0 28 29 1 0 28 30 1 0 29 51 1 0 30 31 2 0 30 52 1 0 31 32 1 0 34 35 2 0 34 53 1 0 35 54 1 0 37 55 1 0 M END > Phyto_00259 > 2,3-Dehydrosilybin A $$$$ Phyto_00260 SciTegic07211614013D 55 59 0 0 0 0 999 V2000 7.6477 -1.2400 1.9330 C 0 0 7.5979 -1.6912 0.5781 O 0 0 6.4780 -1.3900 -0.1322 C 0 0 6.3620 -1.7982 -1.4575 C 0 0 7.3684 -2.4989 -2.0453 O 0 0 5.2189 -1.4888 -2.1770 C 0 0 4.1970 -0.7760 -1.5781 C 0 0 4.3124 -0.3701 -0.2616 C 0 0 3.1958 0.4075 0.3861 C 0 0 1 0 0 0 3.2738 0.3286 1.4705 H 0 0 3.2806 1.8815 -0.0330 C 0 0 2 0 0 0 3.1954 1.9616 -1.1167 H 0 0 4.6157 2.4721 0.4246 C 0 0 4.7271 3.8174 -0.0441 O 0 0 2.2017 2.5871 0.5896 O 0 0 0.9721 2.0090 0.5208 C 0 0 0.8376 0.6590 0.2075 C 0 0 -0.4198 0.0858 0.1463 C 0 0 -1.5536 0.8631 0.3962 C 0 0 -2.8957 0.2560 0.3310 C 0 0 -3.1118 -0.9280 0.9697 C 0 0 -2.1025 -1.5327 1.6536 O 0 0 -4.3979 -1.5252 0.9164 C 0 0 -5.4426 -0.8170 0.1597 C 0 0 -6.7403 -1.3340 0.0543 C 0 0 -7.0589 -2.5088 0.6545 O 0 0 -7.6938 -0.6389 -0.6661 C 0 0 -7.3652 0.5645 -1.2807 C 0 0 -8.3093 1.2388 -1.9857 O 0 0 -6.0817 1.0794 -1.1853 C 0 0 -5.1131 0.4001 -0.4627 C 0 0 -3.8607 0.8912 -0.3560 O 0 0 -4.6286 -2.5853 1.4760 O 0 0 -1.4117 2.2194 0.7024 C 0 0 -0.1559 2.7820 0.7684 C 0 0 1.9325 -0.1093 -0.0461 O 0 0 5.4524 -0.6709 0.4603 C 0 0 8.5919 -1.5461 2.3835 H 0 0 7.5691 -0.1531 1.9572 H 0 0 6.8200 -1.6766 2.4920 H 0 0 8.0311 -1.9453 -2.4805 H 0 0 5.1265 -1.8041 -3.2058 H 0 0 3.3065 -0.5355 -2.1400 H 0 0 4.6635 2.4615 1.5135 H 0 0 5.4342 1.8772 0.0193 H 0 0 5.5511 4.2553 0.2096 H 0 0 -0.5250 -0.9617 -0.0948 H 0 0 -2.3555 -2.3670 2.0720 H 0 0 -6.9174 -3.2863 0.0972 H 0 0 -8.6962 -1.0316 -0.7521 H 0 0 -8.8165 1.8714 -1.4588 H 0 0 -5.8372 2.0126 -1.6710 H 0 0 -2.2858 2.8251 0.8911 H 0 0 -0.0478 3.8291 1.0096 H 0 0 5.5418 -0.3490 1.4873 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 3 37 1 0 3 4 2 0 4 5 1 0 4 6 1 0 5 41 1 0 6 7 2 0 6 42 1 0 7 8 1 0 7 43 1 0 8 9 1 0 8 37 2 0 9 10 1 0 9 36 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 15 1 0 13 14 1 0 13 44 1 0 13 45 1 0 14 46 1 0 15 16 1 0 16 35 1 0 16 17 2 0 17 18 1 0 17 36 1 0 18 19 2 0 18 47 1 0 19 20 1 0 19 34 1 0 20 32 1 0 20 21 2 0 21 22 1 0 21 23 1 0 22 48 1 0 23 24 1 0 23 33 2 0 24 31 1 0 24 25 2 0 25 26 1 0 25 27 1 0 26 49 1 0 27 28 2 0 27 50 1 0 28 29 1 0 28 30 1 0 29 51 1 0 30 31 2 0 30 52 1 0 31 32 1 0 34 35 2 0 34 53 1 0 35 54 1 0 37 55 1 0 M END > Phyto_00260 > 2,3-Dehydrosilybin B $$$$ Phyto_00261 SciTegic07211614013D 33 35 0 0 0 0 999 V2000 2.3083 0.9401 0.6597 C 0 0 1.4710 0.0659 -0.0351 C 0 0 2.0093 -1.0502 -0.6774 C 0 0 3.3722 -1.2818 -0.6330 C 0 0 4.2052 -0.4091 0.0607 C 0 0 3.6699 0.7017 0.7060 C 0 0 4.4862 1.5532 1.3829 O 0 0 5.5441 -0.6418 0.1078 O 0 0 3.8980 -2.3664 -1.2631 O 0 0 0.0143 0.3185 -0.0855 C 0 0 -0.4347 1.6110 -0.4120 C 0 0 -1.7949 1.8290 -0.4535 C 0 0 -2.5993 0.7082 -0.1597 C 0 0 -4.0038 0.7882 -0.1674 C 0 0 -4.7455 -0.3229 0.1229 C 0 0 -4.1201 -1.5325 0.4320 C 0 0 -2.7465 -1.6392 0.4413 C 0 0 -1.9562 -0.5176 0.1474 C 0 0 -0.7410 -0.5948 0.1554 O 0 3 -4.8775 -2.6217 0.7226 O 0 0 -4.6192 1.9619 -0.4619 O 0 0 0.4447 2.6131 -0.6766 O 0 0 1.8933 1.8023 1.1606 H 0 0 1.3627 -1.7303 -1.2119 H 0 0 4.6135 1.3203 2.3127 H 0 0 5.8223 -1.1882 0.8557 H 0 0 3.9409 -3.1593 -0.7113 H 0 0 -2.2166 2.7932 -0.6960 H 0 0 -5.8238 -0.2635 0.1175 H 0 0 -2.2789 -2.5836 0.6778 H 0 0 -5.1048 -3.1597 -0.0481 H 0 0 -4.7900 2.5206 0.3087 H 0 0 0.6912 2.6841 -1.6090 H 0 0 1 6 1 0 1 2 2 0 1 23 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 24 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 7 25 1 0 8 26 1 0 9 27 1 0 10 19 1 0 10 11 2 0 11 12 1 0 11 22 1 0 12 13 2 0 12 28 1 0 13 18 1 0 13 14 1 0 14 15 2 0 14 21 1 0 15 16 1 0 15 29 1 0 16 17 2 0 16 20 1 0 17 18 1 0 17 30 1 0 18 19 2 0 20 31 1 0 21 32 1 0 22 33 1 0 M CHG 1 19 1 M END > Phyto_00261 > Delphinidin $$$$ Phyto_00262 SciTegic07211614013D 75 79 0 0 0 0 999 V2000 -4.4710 2.6193 0.7479 C 0 0 -3.7659 1.6964 -0.0262 C 0 0 -4.4473 0.8871 -0.9366 C 0 0 -5.8206 0.9935 -1.0621 C 0 0 -6.5217 1.9145 -0.2892 C 0 0 -5.8437 2.7261 0.6154 C 0 0 -6.5312 3.6252 1.3694 O 0 0 -7.8710 2.0217 -0.4186 O 0 0 -6.4857 0.2016 -1.9453 O 0 0 -2.2979 1.5803 0.1138 C 0 0 -1.7335 0.2998 0.2558 C 0 0 -0.3638 0.2095 0.3788 C 0 0 0.3308 1.4369 0.3538 C 0 0 1.7318 1.4919 0.4690 C 0 0 2.3651 2.7031 0.4395 C 0 0 1.6329 3.8833 0.2957 C 0 0 0.2601 3.8573 0.1809 C 0 0 -0.4205 2.6305 0.2079 C 0 0 -1.6334 2.5908 0.1067 O 0 3 2.2837 5.0749 0.2691 O 0 0 2.4508 0.3488 0.6082 O 0 0 3.8691 0.4839 0.7193 C 0 0 1 0 0 0 4.1065 1.1612 1.5397 H 0 0 4.4927 -0.8873 0.9925 C 0 0 1 0 0 0 4.2218 -1.5765 0.1928 H 0 0 6.0166 -0.7440 1.0505 C 0 0 2 0 0 0 6.2904 -0.0939 1.8814 H 0 0 6.5113 -0.1319 -0.2636 C 0 0 1 0 0 0 6.2821 -0.8064 -1.0887 H 0 0 5.8097 1.2101 -0.4883 C 0 0 2 0 0 0 6.0727 1.8970 0.3162 H 0 0 4.3948 1.0102 -0.5008 O 0 0 6.2535 1.7998 -1.8285 C 0 0 5.6901 3.1037 -1.9852 O 0 0 7.9236 0.0736 -0.1930 O 0 0 6.6112 -2.0308 1.2321 O 0 0 4.0125 -1.3901 2.2410 O 0 0 -2.5135 -0.8134 0.2657 O 0 0 -1.8486 -2.0702 0.4086 C 0 0 1 0 0 0 -1.2311 -2.0549 1.3067 H 0 0 -2.8886 -3.1878 0.5232 C 0 0 1 0 0 0 -3.5324 -3.1779 -0.3563 H 0 0 -2.1688 -4.5369 0.6155 C 0 0 2 0 0 0 -1.5644 -4.5664 1.5221 H 0 0 -1.2660 -4.7063 -0.6102 C 0 0 1 0 0 0 -1.8770 -4.7271 -1.5126 H 0 0 -0.2887 -3.5301 -0.6810 C 0 0 2 0 0 0 0.3493 -3.5338 0.2028 H 0 0 -1.0227 -2.3051 -0.7337 O 0 0 0.5771 -3.6605 -1.9357 C 0 0 1.5649 -2.6279 -1.9423 O 0 0 -0.5345 -5.9289 -0.4991 O 0 0 -3.1325 -5.5915 0.6489 O 0 0 -3.6796 -2.9873 1.6963 O 0 0 -3.9453 3.2493 1.4500 H 0 0 -3.9030 0.1757 -1.5400 H 0 0 -6.6218 4.4957 0.9582 H 0 0 -8.1525 2.6632 -1.0852 H 0 0 -6.5695 0.5832 -2.8299 H 0 0 0.1438 -0.7376 0.4867 H 0 0 3.4406 2.7474 0.5278 H 0 0 -0.2910 4.7795 0.0700 H 0 0 2.5471 5.3596 -0.6167 H 0 0 7.3411 1.8686 -1.8529 H 0 0 5.9119 1.1566 -2.6395 H 0 0 5.9300 3.5388 -2.8148 H 0 0 8.4320 -0.7359 -0.0467 H 0 0 6.3364 -2.4801 2.0431 H 0 0 3.0526 -1.5014 2.2771 H 0 0 1.0685 -4.6334 -1.9386 H 0 0 -0.0511 -3.5681 -2.8217 H 0 0 2.1510 -2.6493 -2.7111 H 0 0 -1.0919 -6.7172 -0.4447 H 0 0 -3.7431 -5.5428 1.3972 H 0 0 -4.1643 -2.1507 1.7055 H 0 0 1 6 1 0 1 2 2 0 1 55 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 56 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 7 57 1 0 8 58 1 0 9 59 1 0 10 19 1 0 10 11 2 0 11 12 1 0 11 38 1 0 12 13 2 0 12 60 1 0 13 18 1 0 13 14 1 0 14 15 2 0 14 21 1 0 15 16 1 0 15 61 1 0 16 17 2 0 16 20 1 0 17 18 1 0 17 62 1 0 18 19 2 0 20 63 1 0 21 22 1 0 22 23 1 0 22 32 1 0 22 24 1 0 24 25 1 0 24 26 1 0 24 37 1 0 26 27 1 0 26 28 1 0 26 36 1 0 28 29 1 0 28 30 1 0 28 35 1 0 30 31 1 0 30 32 1 0 30 33 1 0 33 34 1 0 33 64 1 0 33 65 1 0 34 66 1 0 35 67 1 0 36 68 1 0 37 69 1 0 38 39 1 0 39 40 1 0 39 49 1 0 39 41 1 0 41 42 1 0 41 43 1 0 41 54 1 0 43 44 1 0 43 45 1 0 43 53 1 0 45 46 1 0 45 47 1 0 45 52 1 0 47 48 1 0 47 49 1 0 47 50 1 0 50 51 1 0 50 70 1 0 50 71 1 0 51 72 1 0 52 73 1 0 53 74 1 0 54 75 1 0 M CHG 1 19 1 M END > Phyto_00262 > Delphinidin 3,5-diglucoside $$$$ Phyto_00263 SciTegic07211614013D 54 57 0 0 0 0 999 V2000 3.5895 -0.9493 -0.5853 C 0 0 2.3999 -0.7772 0.1240 C 0 0 1.9438 -1.7866 0.9732 C 0 0 2.6654 -2.9597 1.1013 C 0 0 3.8516 -3.1290 0.3934 C 0 0 4.3112 -2.1215 -0.4495 C 0 0 5.4704 -2.2897 -1.1404 O 0 0 4.5623 -4.2807 0.5252 O 0 0 2.2181 -3.9463 1.9236 O 0 0 1.6267 0.4757 -0.0193 C 0 0 0.2416 0.3904 -0.2492 C 0 0 -0.4634 1.5674 -0.3798 C 0 0 0.2993 2.7485 -0.2657 C 0 0 -0.2920 4.0200 -0.3788 C 0 0 0.4853 5.1390 -0.2674 C 0 0 1.8571 5.0292 -0.0314 C 0 0 2.4612 3.7962 0.0830 C 0 0 1.6926 2.6278 -0.0322 C 0 0 2.2117 1.5308 0.0665 O 0 3 2.6085 6.1550 0.0809 O 0 0 -1.6261 4.1350 -0.6029 O 0 0 -0.3815 -0.8142 -0.3402 O 0 0 -1.7909 -0.7995 -0.5758 C 0 0 1 0 0 0 -2.0037 -0.2154 -1.4712 H 0 0 -2.2909 -2.2332 -0.7707 C 0 0 1 0 0 0 -2.0412 -2.8286 0.1075 H 0 0 -3.8105 -2.2140 -0.9626 C 0 0 2 0 0 0 -4.0566 -1.6606 -1.8688 H 0 0 -4.4582 -1.5317 0.2463 C 0 0 1 0 0 0 -4.2542 -2.1133 1.1453 H 0 0 -3.8744 -0.1251 0.4019 C 0 0 2 0 0 0 -4.1148 0.4679 -0.4805 H 0 0 -2.4553 -0.2127 0.5451 O 0 0 -4.4723 0.5411 1.6427 C 0 0 -4.0173 1.8933 1.7233 O 0 0 -5.8701 -1.4432 0.0449 O 0 0 -4.2955 -3.5538 -1.0720 O 0 0 -1.6709 -2.8024 -1.9255 O 0 0 3.9466 -0.1677 -1.2395 H 0 0 1.0256 -1.6539 1.5261 H 0 0 6.2571 -1.9826 -0.6694 H 0 0 5.2194 -4.2585 1.2343 H 0 0 2.5401 -3.8766 2.8328 H 0 0 -1.5284 1.5843 -0.5579 H 0 0 0.0339 6.1159 -0.3581 H 0 0 3.5244 3.7291 0.2605 H 0 0 2.9710 6.4712 -0.7580 H 0 0 -2.1580 4.1781 0.2035 H 0 0 -5.5600 0.5272 1.5741 H 0 0 -4.1575 -0.0019 2.5339 H 0 0 -4.3577 2.3779 2.4878 H 0 0 -6.3060 -2.2992 -0.0664 H 0 0 -3.9211 -4.0483 -1.8139 H 0 0 -0.7060 -2.8417 -1.8748 H 0 0 1 6 1 0 1 2 2 0 1 39 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 40 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 7 41 1 0 8 42 1 0 9 43 1 0 10 19 1 0 10 11 2 0 11 12 1 0 11 22 1 0 12 13 2 0 12 44 1 0 13 18 1 0 13 14 1 0 14 15 2 0 14 21 1 0 15 16 1 0 15 45 1 0 16 17 2 0 16 20 1 0 17 18 1 0 17 46 1 0 18 19 2 0 20 47 1 0 21 48 1 0 22 23 1 0 23 24 1 0 23 33 1 0 23 25 1 0 25 26 1 0 25 27 1 0 25 38 1 0 27 28 1 0 27 29 1 0 27 37 1 0 29 30 1 0 29 31 1 0 29 36 1 0 31 32 1 0 31 33 1 0 31 34 1 0 34 35 1 0 34 49 1 0 34 50 1 0 35 51 1 0 36 52 1 0 37 53 1 0 38 54 1 0 M CHG 1 19 1 M END > Phyto_00263 > Delphinidin 3-glucoside $$$$ Phyto_00264 SciTegic07211614013D 74 78 0 0 0 0 999 V2000 6.9176 1.7752 -0.0480 C 0 0 5.6505 0.9444 0.1641 C 0 0 1 0 0 0 4.9143 1.2036 -0.5967 H 0 0 5.9920 -0.5442 0.0580 C 0 0 2 0 0 0 6.7586 -0.7952 0.7910 H 0 0 6.4755 -0.8307 -1.2558 O 0 0 4.7311 -1.3700 0.3308 C 0 0 1 0 0 0 3.9827 -1.1557 -0.4321 H 0 0 5.0563 -2.7613 0.3062 O 0 0 4.1784 -0.9973 1.7099 C 0 0 1 0 0 0 3.2502 -1.5399 1.8892 H 0 0 5.1333 -1.3389 2.7167 O 0 0 3.9070 0.5088 1.7523 C 0 0 2 0 0 0 3.5538 0.7867 2.7453 H 0 0 2.9117 0.8411 0.7822 O 0 0 2.5013 2.2094 0.8158 C 0 0 1.4395 2.4500 -0.2592 C 0 0 2 0 0 0 1.8263 2.1364 -1.2288 H 0 0 1.0892 3.9395 -0.3066 C 0 0 1 0 0 0 0.7406 4.2631 0.6742 H 0 0 2.2476 4.6910 -0.6748 O 0 0 -0.0167 4.1633 -1.3425 C 0 0 2 0 0 0 0.3475 3.8874 -2.3321 H 0 0 -0.4014 5.5396 -1.3413 O 0 0 -1.2243 3.2934 -0.9799 C 0 0 1 0 0 0 -1.6197 3.6039 -0.0128 H 0 0 -2.2351 3.4391 -1.9795 O 0 0 -0.7847 1.8288 -0.9066 C 0 0 2 0 0 0 -0.4271 1.5072 -1.8847 H 0 0 -1.8934 1.0173 -0.5140 O 0 0 -1.6995 -0.3280 -0.5008 C 0 0 -2.7310 -1.2064 -0.1227 C 0 0 -4.0405 -0.6374 0.2639 C 0 0 -4.1020 0.4207 1.1722 C 0 0 -5.3272 0.9548 1.5282 C 0 0 -5.3874 1.9891 2.4092 O 0 0 -6.4987 0.4307 0.9900 C 0 0 -7.7025 0.9538 1.3453 O 0 0 -6.4400 -0.6277 0.0883 C 0 0 -7.5864 -1.1380 -0.4362 O 0 0 -5.2167 -1.1614 -0.2746 C 0 0 -2.5936 -2.4080 -0.1063 O 0 3 -1.5684 -2.9982 -0.3951 C 0 0 -1.5085 -4.3990 -0.3369 C 0 0 -0.3400 -5.0503 -0.6666 C 0 0 -0.2905 -6.4062 -0.6072 O 0 0 0.7939 -4.3376 -1.0614 C 0 0 0.7679 -2.9725 -1.1288 C 0 0 1.8746 -2.2866 -1.5131 O 0 0 -0.4124 -2.2824 -0.7970 C 0 0 -0.4841 -0.8748 -0.8520 C 0 0 0.2664 1.6958 0.0525 O 0 0 5.1131 1.2172 1.4598 O 0 0 7.6539 1.5156 0.7127 H 0 0 7.3274 1.5670 -1.0363 H 0 0 6.6743 2.8349 0.0286 H 0 0 7.2714 -0.3378 -1.4982 H 0 0 4.3042 -3.3442 0.4785 H 0 0 4.8490 -1.1275 3.6164 H 0 0 2.0844 2.4398 1.7962 H 0 0 3.3616 2.8515 0.6268 H 0 0 2.0981 5.6451 -0.7244 H 0 0 -1.1044 5.7520 -1.9704 H 0 0 -3.0287 2.9113 -1.8162 H 0 0 -3.1934 0.8245 1.5938 H 0 0 -5.4560 1.7146 3.3339 H 0 0 -8.1022 0.5316 2.1180 H 0 0 -7.9693 -1.8589 0.0822 H 0 0 -5.1716 -1.9832 -0.9739 H 0 0 -2.3765 -4.9655 -0.0335 H 0 0 -0.0123 -6.7523 0.2518 H 0 0 1.6989 -4.8692 -1.3160 H 0 0 2.4590 -2.0417 -0.7826 H 0 0 0.3570 -0.2662 -1.1497 H 0 0 1 2 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 3 1 0 2 53 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 6 57 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 58 1 0 10 11 1 0 10 12 1 0 10 13 1 0 12 59 1 0 13 14 1 0 13 15 1 0 13 53 1 0 15 16 1 0 16 17 1 0 16 60 1 0 16 61 1 0 17 18 1 0 17 52 1 0 17 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 21 62 1 0 22 23 1 0 22 24 1 0 22 25 1 0 24 63 1 0 25 26 1 0 25 27 1 0 25 28 1 0 27 64 1 0 28 29 1 0 28 30 1 0 28 52 1 0 30 31 1 0 31 51 1 0 31 32 2 0 32 33 1 0 32 42 1 0 33 41 1 0 33 34 2 0 34 35 1 0 34 65 1 0 35 36 1 0 35 37 2 0 36 66 1 0 37 38 1 0 37 39 1 0 38 67 1 0 39 40 1 0 39 41 2 0 40 68 1 0 41 69 1 0 42 43 2 0 43 50 1 0 43 44 1 0 44 45 2 0 44 70 1 0 45 46 1 0 45 47 1 0 46 71 1 0 47 48 2 0 47 72 1 0 48 49 1 0 48 50 1 0 49 73 1 0 50 51 2 0 51 74 1 0 M CHG 1 42 1 M END > Phyto_00264 > Delphinidin 3-rutinoside $$$$ Phyto_00265 SciTegic07211614013D 71 75 0 0 0 0 999 V2000 -3.5200 -0.5499 0.3383 C 0 0 -4.3786 -0.9256 -0.8723 C 0 0 2 0 0 0 -3.8060 -1.5704 -1.5389 H 0 0 -4.7835 0.3503 -1.6170 C 0 0 1 0 0 0 -5.3992 0.9720 -0.9671 H 0 0 -3.5195 1.1182 -2.0166 C 0 0 2 0 0 0 -2.9295 0.5147 -2.7064 H 0 0 -2.6942 1.4147 -0.7618 C 0 0 1 0 0 0 -3.2698 2.0518 -0.0903 H 0 0 -2.3777 0.1882 -0.1003 O 0 0 -1.4860 2.0818 -1.1326 O 0 0 -0.7297 2.5732 -0.0242 C 0 0 2 0 0 0 -1.2768 2.3890 0.9004 H 0 0 -0.4956 4.0777 -0.1910 C 0 0 2 0 0 0 0.0072 4.2655 -1.1398 H 0 0 0.3811 4.5777 0.9612 C 0 0 1 0 0 0 -0.1426 4.4359 1.9066 H 0 0 1.6903 3.7843 0.9775 C 0 0 2 0 0 0 2.2333 3.9596 0.0488 H 0 0 1.3997 2.3909 1.1039 O 0 0 0.6224 1.8572 0.0301 C 0 0 1 0 0 0 1.1513 2.0073 -0.9111 H 0 0 0.4134 0.4595 0.2419 O 0 0 1.4560 -0.3688 -0.0313 C 0 0 1.3589 -1.7547 0.1886 C 0 0 2.2651 -2.5196 -0.0489 O 0 3 3.3545 -2.1979 -0.4876 C 0 0 4.3447 -3.1638 -0.7236 C 0 0 5.5720 -2.7816 -1.2197 C 0 0 5.8515 -1.4412 -1.4932 C 0 0 4.9083 -0.4762 -1.2742 C 0 0 3.6466 -0.8391 -0.7686 C 0 0 2.6440 0.1232 -0.5272 C 0 0 5.1877 0.8249 -1.5426 O 0 0 6.5245 -3.7229 -1.4456 O 0 0 0.0936 -2.3001 0.7269 C 0 0 -0.3801 -1.8719 1.9680 C 0 0 -1.5654 -2.3803 2.4676 C 0 0 -2.2809 -3.3250 1.7379 C 0 0 -1.8080 -3.7569 0.5024 C 0 0 -0.6254 -3.2479 -0.0030 C 0 0 -2.5089 -4.6805 -0.2084 O 0 0 -3.4436 -3.8270 2.2331 O 0 0 -2.0296 -1.9602 3.6749 O 0 0 2.5463 4.2366 2.1623 C 0 0 3.8145 3.5800 2.1117 O 0 0 0.6662 5.9658 0.7768 O 0 0 -1.7499 4.7620 -0.1691 O 0 0 -3.8862 2.3464 -2.6483 O 0 0 -5.5237 0.0049 -2.7895 O 0 0 -5.5502 -1.6148 -0.4313 O 0 0 -3.1934 -1.4564 0.8477 H 0 0 -4.1065 0.0615 1.0241 H 0 0 4.1449 -4.2049 -0.5174 H 0 0 6.8207 -1.1646 -1.8813 H 0 0 2.7972 1.1751 -0.7178 H 0 0 5.5685 1.3076 -0.7962 H 0 0 7.1003 -3.8898 -0.6869 H 0 0 0.1770 -1.1418 2.5364 H 0 0 -0.2587 -3.5834 -0.9619 H 0 0 -2.2625 -5.5954 -0.0153 H 0 0 -3.3304 -4.6200 2.7748 H 0 0 -1.6556 -2.4378 4.4279 H 0 0 2.6935 5.3155 2.1132 H 0 0 2.0415 3.9808 3.0938 H 0 0 4.4106 3.8197 2.8344 H 0 0 1.2226 6.3484 1.4690 H 0 0 -1.6767 5.7209 -0.2700 H 0 0 -3.1333 2.8871 -2.9237 H 0 0 -6.3350 -0.4901 -2.6109 H 0 0 -5.3674 -2.3935 0.1120 H 0 0 1 10 1 0 1 2 1 0 1 52 1 0 1 53 1 0 2 3 1 0 2 4 1 0 2 51 1 0 4 5 1 0 4 6 1 0 4 50 1 0 6 7 1 0 6 8 1 0 6 49 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 12 21 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 48 1 0 16 17 1 0 16 18 1 0 16 47 1 0 18 19 1 0 18 20 1 0 18 45 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 33 1 0 24 25 2 0 25 26 1 0 25 36 1 0 26 27 2 0 27 32 1 0 27 28 1 0 28 29 2 0 28 54 1 0 29 30 1 0 29 35 1 0 30 31 2 0 30 55 1 0 31 32 1 0 31 34 1 0 32 33 2 0 33 56 1 0 34 57 1 0 35 58 1 0 36 41 1 0 36 37 2 0 37 38 1 0 37 59 1 0 38 39 2 0 38 44 1 0 39 40 1 0 39 43 1 0 40 41 2 0 40 42 1 0 41 60 1 0 42 61 1 0 43 62 1 0 44 63 1 0 45 46 1 0 45 64 1 0 45 65 1 0 46 66 1 0 47 67 1 0 48 68 1 0 49 69 1 0 50 70 1 0 51 71 1 0 M CHG 1 26 1 M END > Phyto_00265 > Delphinidin 3-sambubioside $$$$ Phyto_00266 SciTegic07211614013D 43 44 0 0 0 0 999 V2000 7.6193 -2.1770 -0.0019 C 0 0 7.7568 -0.7546 -0.0085 O 0 0 6.6101 -0.0235 -0.0092 C 0 0 6.6719 1.3700 -0.0155 C 0 0 5.5035 2.1214 -0.0163 C 0 0 4.2775 1.4948 -0.0103 C 0 0 4.2067 0.0959 -0.0039 C 0 0 5.3857 -0.6606 0.0022 C 0 0 2.9013 -0.5752 0.0024 C 0 0 1.7618 0.1590 0.0021 C 0 0 0.5097 -0.4847 0.0082 C 0 0 0.4505 -1.6979 0.0137 O 0 0 -0.7571 0.3315 0.0015 C 0 0 -1.9489 -0.5908 0.0032 C 0 0 -1.7854 -1.7945 0.0091 O 0 0 -3.2518 -0.0575 -0.0022 C 0 0 -4.3239 -0.8871 -0.0007 C 0 0 -5.6823 -0.3310 -0.0064 C 0 0 -5.8738 1.0567 -0.0074 C 0 0 -7.1495 1.5726 -0.0180 C 0 0 -8.2474 0.7191 -0.0165 C 0 0 -8.0632 -0.6593 -0.0097 C 0 0 -6.7919 -1.1861 -0.0049 C 0 0 -9.5033 1.2332 -0.0212 O 0 0 7.8779 1.9940 -0.0205 O 0 0 8.6072 -2.6376 -0.0020 H 0 0 7.0749 -2.4852 0.8907 H 0 0 7.0709 -2.4931 -0.8893 H 0 0 5.5570 3.2001 -0.0212 H 0 0 3.3708 2.0816 -0.0102 H 0 0 5.3367 -1.7395 0.0119 H 0 0 2.8487 -1.6539 0.0073 H 0 0 1.8144 1.2377 -0.0028 H 0 0 -0.7863 0.9643 0.8885 H 0 0 -0.7823 0.9561 -0.8914 H 0 0 -3.3972 1.0127 -0.0075 H 0 0 -4.1785 -1.9573 0.0046 H 0 0 -5.0218 1.7205 -0.0041 H 0 0 -7.2983 2.6423 -0.0229 H 0 0 -8.9194 -1.3175 -0.0085 H 0 0 -6.6500 -2.2567 0.0004 H 0 0 -9.8690 1.3864 0.8608 H 0 0 8.2290 2.1784 0.8614 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 2 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 2 0 7 9 1 0 8 31 1 0 9 10 2 0 9 32 1 0 10 11 1 0 10 33 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 34 1 0 13 35 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 36 1 0 17 18 1 0 17 37 1 0 18 23 1 0 18 19 2 0 19 20 1 0 19 38 1 0 20 21 2 0 20 39 1 0 21 22 1 0 21 24 1 0 22 23 2 0 22 40 1 0 23 41 1 0 24 42 1 0 25 43 1 0 M END > Phyto_00266 > Demethoxycurcumin $$$$ Phyto_00267 SciTegic07211614013D 58 63 0 0 0 0 999 V2000 -4.2309 -2.3842 -0.6351 C 0 0 -2.7346 -2.2294 -0.9146 C 0 0 -2.3205 -0.8521 -0.6152 N 0 0 -2.9654 -0.3607 0.5859 C 0 0 -2.4853 1.0628 0.8755 C 0 0 -2.9488 2.0304 -0.2036 C 0 0 -2.3732 1.6597 -1.5698 C 0 0 -0.8379 1.6819 -1.4954 C 0 0 -0.3781 0.7276 -0.4537 C 0 0 -0.9632 1.0289 0.9641 C 0 0 2 0 0 0 -0.5559 1.9367 1.4092 H 0 0 -0.5327 -0.2532 1.7303 C 0 0 -0.1847 -1.3099 0.6380 C 0 0 1 0 0 0 -0.3764 -2.3516 0.8955 H 0 0 -0.8909 -0.7276 -0.6419 C 0 0 1 0 0 0 -0.4726 -1.1688 -1.5465 H 0 0 1.2494 -0.9586 0.1716 C 0 0 2 0 0 0 1.1068 0.5549 -0.1949 C 0 0 1 0 0 0 1.3578 1.1397 0.6900 H 0 0 2.1114 0.8700 -1.2702 C 0 0 2 0 0 0 1.7028 0.6193 -2.2491 H 0 0 3.3581 -0.0064 -0.9727 C 0 0 2 0 0 0 4.2662 0.4116 -1.4069 H 0 0 3.0251 -1.4120 -1.5226 C 0 0 1.5838 -1.7301 -1.1014 C 0 0 3.4691 -0.1727 0.5424 C 0 0 4.4318 0.3759 1.2411 C 0 0 2.3676 -1.0309 1.1869 C 0 0 1 0 0 0 2.7052 -2.0590 1.3176 H 0 0 1.9549 -0.4728 2.4360 O 0 0 2.4630 2.2543 -1.2258 O 0 0 -3.0514 1.5133 2.2237 C 0 0 -4.4291 -2.1651 0.4141 H 0 0 -4.7913 -1.6916 -1.2631 H 0 0 -4.5381 -3.4061 -0.8572 H 0 0 -2.5364 -2.4485 -1.9638 H 0 0 -2.1741 -2.9219 -0.2866 H 0 0 -2.7181 -1.0082 1.4272 H 0 0 -4.0439 -0.3579 0.4284 H 0 0 -2.6253 3.0379 0.0581 H 0 0 -4.0372 2.0083 -0.2574 H 0 0 -2.7120 2.3794 -2.3150 H 0 0 -2.7097 0.6612 -1.8487 H 0 0 -0.4231 1.3931 -2.4611 H 0 0 -0.5010 2.6870 -1.2413 H 0 0 0.3430 -0.0467 2.3455 H 0 0 -1.3529 -0.6121 2.3520 H 0 0 3.1036 -1.4140 -2.6098 H 0 0 3.7085 -2.1482 -1.0995 H 0 0 1.4868 -2.7996 -0.9148 H 0 0 0.8987 -1.4351 -1.8962 H 0 0 4.4719 0.2327 2.3108 H 0 0 5.1855 0.9715 0.7474 H 0 0 2.6367 -0.4952 3.1213 H 0 0 3.1426 2.5082 -1.8652 H 0 0 -4.1404 1.5183 2.1771 H 0 0 -2.7242 0.8253 3.0033 H 0 0 -2.6928 2.5172 2.4511 H 0 0 1 2 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 3 1 0 2 36 1 0 2 37 1 0 3 15 1 0 3 4 1 0 4 5 1 0 4 38 1 0 4 39 1 0 5 10 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 40 1 0 6 41 1 0 7 8 1 0 7 42 1 0 7 43 1 0 8 9 1 0 8 44 1 0 8 45 1 0 9 15 1 0 9 18 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 46 1 0 12 47 1 0 13 14 1 0 13 15 1 0 13 17 1 0 15 16 1 0 17 25 1 0 17 28 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 31 1 0 22 23 1 0 22 24 1 0 22 26 1 0 24 25 1 0 24 48 1 0 24 49 1 0 25 50 1 0 25 51 1 0 26 27 2 0 26 28 1 0 27 52 1 0 27 53 1 0 28 29 1 0 28 30 1 0 30 54 1 0 31 55 1 0 32 56 1 0 32 57 1 0 32 58 1 0 M END > Phyto_00267 > Denudatine $$$$ Phyto_00268 SciTegic07211614013D 103111 0 0 0 0 999 V2000 -5.8183 -2.4200 -1.2085 C 0 0 -5.0010 -1.6967 -0.1363 C 0 0 2 0 0 0 -4.4221 -2.4394 0.4126 H 0 0 -5.9625 -1.0286 0.8299 C 0 0 -6.5143 0.2552 0.2255 C 0 0 2 0 0 0 -7.4573 0.9506 1.2259 C 0 0 1 0 0 0 -7.0102 1.5045 2.0515 H 0 0 -8.5826 1.5295 0.3379 C 0 0 2 0 0 0 -8.8476 0.4990 1.2910 O 0 0 -8.1807 1.1136 -1.0944 C 0 0 -7.3286 -0.0409 -0.9228 O 0 0 -9.1643 2.9296 0.5430 C 0 0 -5.4457 1.1199 -0.1281 O 0 0 -4.5846 0.6310 -1.1566 C 0 0 2 0 0 0 -5.0895 0.6390 -2.1226 H 0 0 -4.0457 -0.7665 -0.8174 C 0 0 1 0 0 0 -3.7374 -1.2416 -1.7487 H 0 0 -2.7853 -0.4824 0.0026 C 0 0 1 0 0 0 -1.7456 -1.5947 -0.0148 C 0 0 1 0 0 0 -1.3945 -1.7619 -1.0331 H 0 0 -0.5890 -1.1348 0.8656 C 0 0 -0.0816 0.2801 0.5637 C 0 0 1 0 0 0 0.7828 0.8546 1.7231 C 0 0 1.4219 0.4386 0.3928 C 0 0 1 0 0 0 2.3184 -0.8042 0.4313 C 0 0 3.7099 -0.3769 0.9128 C 0 0 4.2622 0.7210 0.0046 C 0 0 1 0 0 0 4.3066 0.3531 -1.0205 H 0 0 3.3601 1.9572 0.0574 C 0 0 1.9733 1.5824 -0.4653 C 0 0 2 0 0 0 2.0459 1.2614 -1.5044 H 0 0 1.0071 2.7618 -0.3327 C 0 0 -0.3274 2.3195 -0.9319 C 0 0 -1.0374 1.3096 -0.0345 C 0 0 1 0 0 0 -1.4943 1.8592 0.7885 H 0 0 -2.1556 0.6721 -0.8145 C 0 0 2 0 0 0 -3.3395 1.5670 -1.1701 C 0 0 -1.5843 0.0961 -2.1116 C 0 0 3.2476 2.4478 1.5023 C 0 0 3.9566 3.0641 -0.8143 C 0 0 5.5771 1.0759 0.4372 O 0 0 6.6171 0.3123 -0.1772 C 0 0 1 0 0 0 6.5295 0.3852 -1.2613 H 0 0 7.9785 0.8570 0.2628 C 0 0 1 0 0 0 8.0507 0.8221 1.3499 H 0 0 9.0867 -0.0036 -0.3516 C 0 0 2 0 0 0 9.0467 0.0717 -1.4383 H 0 0 8.8796 -1.4613 0.0709 C 0 0 1 0 0 0 8.9700 -1.5430 1.1540 H 0 0 7.4834 -1.9164 -0.3618 C 0 0 6.5017 -1.0557 0.2193 O 0 0 9.8656 -2.2847 -0.5553 O 0 0 10.3590 0.4525 0.1126 O 0 0 8.1195 2.2072 -0.1833 O 0 0 -2.3188 -2.8175 0.5186 O 0 0 -1.7996 -3.9754 0.0811 C 0 0 -0.8960 -3.9674 -0.7211 O 0 0 -2.3436 -5.2852 0.5903 C 0 0 -3.1133 -0.0490 1.4328 C 0 0 -6.4397 -1.6991 -1.7397 H 0 0 -5.1437 -2.9067 -1.9129 H 0 0 -6.4537 -3.1696 -0.7369 H 0 0 -5.4383 -0.7948 1.7565 H 0 0 -6.7862 -1.7098 1.0436 H 0 0 -7.6331 1.9193 -1.5834 H 0 0 -9.0640 0.8494 -1.6759 H 0 0 -9.9078 3.1308 -0.2283 H 0 0 -9.6345 2.9875 1.5247 H 0 0 -8.3652 3.6681 0.4788 H 0 0 0.2390 -1.8325 0.7401 H 0 0 -0.9142 -1.1704 1.9053 H 0 0 0.7019 1.9212 1.9327 H 0 0 0.9563 0.2150 2.5885 H 0 0 1.9002 -1.5380 1.1203 H 0 0 2.3907 -1.2365 -0.5667 H 0 0 3.6399 -0.0010 1.9335 H 0 0 4.3806 -1.2358 0.8888 H 0 0 1.3943 3.6207 -0.8810 H 0 0 0.8756 3.0191 0.7183 H 0 0 -0.1469 1.8648 -1.9060 H 0 0 -0.9668 3.1929 -1.0601 H 0 0 -3.4526 2.3563 -0.4270 H 0 0 -3.2014 1.9994 -2.1611 H 0 0 -0.7088 -0.5121 -1.8845 H 0 0 -2.3392 -0.5213 -2.5985 H 0 0 -1.2979 0.9114 -2.7760 H 0 0 4.2383 2.7056 1.8766 H 0 0 2.6053 3.3277 1.5382 H 0 0 2.8191 1.6596 2.1213 H 0 0 4.0326 2.7145 -1.8439 H 0 0 3.3134 3.9433 -0.7757 H 0 0 4.9486 3.3231 -0.4444 H 0 0 7.4073 -1.8729 -1.4482 H 0 0 7.3143 -2.9396 -0.0262 H 0 0 9.7941 -3.2228 -0.3318 H 0 0 11.1082 -0.0487 -0.2376 H 0 0 7.4465 2.8085 0.1638 H 0 0 -3.1479 -5.0931 1.3004 H 0 0 -2.7289 -5.8684 -0.2461 H 0 0 -1.5474 -5.8416 1.0850 H 0 0 -2.2107 0.3270 1.9146 H 0 0 -3.8676 0.7375 1.4102 H 0 0 -3.4952 -0.9027 1.9926 H 0 0 1 2 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 3 1 0 2 16 1 0 2 4 1 0 4 5 1 0 4 63 1 0 4 64 1 0 5 11 1 0 5 6 1 0 5 13 1 0 6 7 1 0 6 9 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 12 1 0 10 11 1 0 10 65 1 0 10 66 1 0 12 67 1 0 12 68 1 0 12 69 1 0 13 14 1 0 14 15 1 0 14 37 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 36 1 0 18 19 1 0 18 59 1 0 19 20 1 0 19 21 1 0 19 55 1 0 21 22 1 0 21 70 1 0 21 71 1 0 22 24 1 0 22 34 1 0 22 23 1 0 23 24 1 0 23 72 1 0 23 73 1 0 24 30 1 0 24 25 1 0 25 26 1 0 25 74 1 0 25 75 1 0 26 27 1 0 26 76 1 0 26 77 1 0 27 28 1 0 27 29 1 0 27 41 1 0 29 30 1 0 29 39 1 0 29 40 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 78 1 0 32 79 1 0 33 34 1 0 33 80 1 0 33 81 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 37 82 1 0 37 83 1 0 38 84 1 0 38 85 1 0 38 86 1 0 39 87 1 0 39 88 1 0 39 89 1 0 40 90 1 0 40 91 1 0 40 92 1 0 41 42 1 0 42 43 1 0 42 51 1 0 42 44 1 0 44 45 1 0 44 46 1 0 44 54 1 0 46 47 1 0 46 48 1 0 46 53 1 0 48 49 1 0 48 50 1 0 48 52 1 0 50 51 1 0 50 93 1 0 50 94 1 0 52 95 1 0 53 96 1 0 54 97 1 0 55 56 1 0 56 57 2 0 56 58 1 0 58 98 1 0 58 99 1 0 58100 1 0 59101 1 0 59102 1 0 59103 1 0 M END > Phyto_00268 > 27-Deoxyactein $$$$ Phyto_00269 SciTegic07211614013D 52 54 0 0 0 0 999 V2000 -0.7090 -0.0037 1.2750 C 0 0 -0.7856 0.1524 -0.2451 C 0 0 1 0 0 0 -0.6290 -1.2179 -0.9096 C 0 0 -1.7650 -2.1405 -0.4667 C 0 0 -3.1037 -1.5276 -0.8851 C 0 0 1 0 0 0 -3.1237 -1.4008 -1.9675 H 0 0 -4.1697 -2.3915 -0.4860 O 0 0 -3.2675 -0.1663 -0.2083 C 0 0 1 0 0 0 -4.6081 0.4471 -0.6173 C 0 0 -3.2327 -0.3460 1.3108 C 0 0 -4.3968 -1.0593 1.7329 O 0 0 -2.1308 0.7655 -0.6368 C 0 0 1 0 0 0 -2.1649 0.9078 -1.7169 H 0 0 -2.3112 2.1153 0.0637 C 0 0 -1.2341 3.0921 -0.4169 C 0 0 0.1217 2.4579 -0.1926 C 0 0 0.3517 1.0623 -0.7260 C 0 0 1 0 0 0 0.3653 1.0853 -1.8157 H 0 0 1.6688 0.5373 -0.2155 C 0 0 2.6205 0.1897 -1.0710 C 0 0 3.9122 -0.3252 -0.5703 C 0 0 4.9470 -0.7133 -1.3371 C 0 0 6.0399 -1.1669 -0.3978 C 0 0 5.5165 -0.9947 0.9483 O 0 0 4.2693 -0.5013 0.8478 C 0 0 3.5447 -0.2401 1.7872 O 0 0 1.0677 3.0985 0.4482 C 0 0 -1.4391 0.6551 1.7451 H 0 0 -0.9250 -1.0372 1.5455 H 0 0 0.2917 0.2600 1.6173 H 0 0 -0.6586 -1.1008 -1.9929 H 0 0 0.3266 -1.6545 -0.6192 H 0 0 -1.6475 -3.1156 -0.9394 H 0 0 -1.7398 -2.2549 0.6170 H 0 0 -4.1267 -3.2753 -0.8760 H 0 0 -5.4189 -0.2126 -0.3085 H 0 0 -4.7257 1.4176 -0.1352 H 0 0 -4.6347 0.5734 -1.6996 H 0 0 -2.3413 -0.9078 1.5898 H 0 0 -3.2113 0.6318 1.7919 H 0 0 -4.4414 -1.2098 2.6870 H 0 0 -3.2967 2.5174 -0.1715 H 0 0 -2.2230 1.9795 1.1416 H 0 0 -1.3708 3.2960 -1.4789 H 0 0 -1.3034 4.0220 0.1475 H 0 0 1.8377 0.4441 0.8472 H 0 0 2.4516 0.2828 -2.1336 H 0 0 4.9886 -0.7023 -2.4162 H 0 0 6.9303 -0.5533 -0.5349 H 0 0 6.2770 -2.2157 -0.5762 H 0 0 2.0286 2.6300 0.6019 H 0 0 0.8868 4.0952 0.8229 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 12 1 0 2 17 1 0 2 3 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 7 1 0 5 8 1 0 7 35 1 0 8 9 1 0 8 10 1 0 8 12 1 0 9 36 1 0 9 37 1 0 9 38 1 0 10 11 1 0 10 39 1 0 10 40 1 0 11 41 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 42 1 0 14 43 1 0 15 16 1 0 15 44 1 0 15 45 1 0 16 17 1 0 16 27 2 0 17 18 1 0 17 19 1 0 19 20 2 0 19 46 1 0 20 21 1 0 20 47 1 0 21 25 1 0 21 22 2 0 22 23 1 0 22 48 1 0 23 24 1 0 23 49 1 0 23 50 1 0 24 25 1 0 25 26 2 0 27 51 1 0 27 52 1 0 M END > Phyto_00269 > 14-Deoxy 11,14-didehydroandrographolide $$$$ Phyto_00270 SciTegic07211614013D 24 24 0 0 0 0 999 V2000 -0.5609 -1.7984 -0.1736 C 0 0 -1.6164 -0.7899 0.2859 C 0 0 1 0 0 0 -1.6474 -0.7665 1.3752 H 0 0 -1.2530 0.5995 -0.2452 C 0 0 2 0 0 0 -1.2602 0.5872 -1.3351 H 0 0 0.1443 0.9784 0.2531 C 0 0 1 0 0 0 0.1415 1.0301 1.3419 H 0 0 1.1488 -0.0813 -0.2054 C 0 0 2 0 0 0 1.1617 -0.1223 -1.2945 H 0 0 0.7577 -1.3920 0.3290 N 0 0 2.5435 0.2829 0.3076 C 0 0 3.5000 -0.6401 -0.2170 O 0 0 0.5138 2.2500 -0.2840 O 0 0 -2.2042 1.5553 0.2279 O 0 0 -2.8964 -1.1743 -0.2198 O 0 0 -0.5399 -1.8314 -1.2629 H 0 0 -0.8089 -2.7861 0.2149 H 0 0 1.4553 -2.0904 0.1202 H 0 0 2.7974 1.2924 -0.0158 H 0 0 2.5536 0.2369 1.3966 H 0 0 4.4083 -0.4694 0.0674 H 0 0 -0.0805 2.9705 -0.0335 H 0 0 -3.1129 1.3769 -0.0506 H 0 0 -3.1909 -2.0463 0.0768 H 0 0 1 10 1 0 1 2 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 4 1 0 2 15 1 0 4 5 1 0 4 6 1 0 4 14 1 0 6 7 1 0 6 8 1 0 6 13 1 0 8 9 1 0 8 10 1 0 8 11 1 0 10 18 1 0 11 12 1 0 11 19 1 0 11 20 1 0 12 21 1 0 13 22 1 0 14 23 1 0 15 24 1 0 M END > Phyto_00270 > 1-Deoxynojirimycin $$$$ Phyto_00271 SciTegic07211614013D 72 77 0 0 0 0 999 V2000 7.2830 2.1343 0.4595 C 0 0 6.1415 1.1733 0.2491 C 0 0 6.4084 -0.0815 -0.0922 C 0 0 5.3059 -1.0350 -0.3112 C 0 0 5.5093 -2.1356 -0.7851 O 0 0 4.0550 -0.6383 0.0364 O 0 0 3.7512 0.7468 -0.3053 C 0 0 2 0 0 0 3.8538 0.8887 -1.3812 H 0 0 4.7310 1.6643 0.4288 C 0 0 2.3199 1.0784 0.1216 C 0 0 1 0 0 0 2.2194 0.9359 1.1975 H 0 0 2.0065 2.5337 -0.2316 C 0 0 1.3430 0.1546 -0.6087 C 0 0 1 0 0 0 1.4530 0.2663 -1.6873 H 0 0 1.5824 -1.3188 -0.1942 C 0 0 0.2342 -1.8380 0.3760 C 0 0 -0.7963 -0.9173 -0.2869 C 0 0 2 0 0 0 -0.9565 -1.1923 -1.3294 H 0 0 -0.0898 0.4631 -0.1890 C 0 0 2 0 0 0 -0.8540 1.4373 -1.0619 C 0 0 -2.2674 1.5859 -0.4498 C 0 0 -2.9637 0.2341 -0.3586 C 0 0 1 0 0 0 -3.1086 -0.1440 -1.3706 H 0 0 -2.1224 -0.7777 0.4327 C 0 0 1 0 0 0 -1.9469 -0.3911 1.4366 H 0 0 -2.8505 -2.1028 0.5476 C 0 0 1 0 0 0 -2.4246 -2.7964 1.2726 H 0 0 -4.3675 -2.1456 0.4108 C 0 0 2 0 0 0 -4.9106 -2.8508 1.0398 H 0 0 -3.4804 -2.6868 -0.5825 O 0 0 -5.1404 -0.8990 -0.0026 C 0 0 2 0 0 0 -4.3244 0.3611 0.3190 C 0 0 2 0 0 0 -5.0797 1.5505 -0.2352 C 0 0 -4.5120 2.4364 -0.8393 O 0 0 -6.5507 1.5489 -0.0026 C 0 0 -7.1744 0.4645 0.4425 C 0 0 -6.4693 -0.8270 0.7451 C 0 0 -4.1491 0.5053 1.8320 C 0 0 -5.4127 -0.9375 -1.4049 O 0 0 -0.1080 0.9485 1.2618 C 0 0 7.8376 -0.5309 -0.2550 C 0 0 8.1029 -1.6101 0.6433 O 0 0 8.2203 1.6511 0.1837 H 0 0 7.1334 3.0177 -0.1613 H 0 0 7.3211 2.4293 1.5081 H 0 0 4.6451 2.6755 0.0311 H 0 0 4.4875 1.6756 1.4912 H 0 0 1.0132 2.7910 0.1361 H 0 0 2.7459 3.1872 0.2313 H 0 0 2.0372 2.6596 -1.3139 H 0 0 1.8734 -1.9093 -1.0630 H 0 0 2.3571 -1.3711 0.5708 H 0 0 0.2068 -1.7299 1.4602 H 0 0 0.0670 -2.8754 0.0865 H 0 0 -0.3503 2.4039 -1.0663 H 0 0 -0.9199 1.0499 -2.0787 H 0 0 -2.8594 2.2521 -1.0773 H 0 0 -2.1854 2.0147 0.5489 H 0 0 -7.1164 2.4476 -0.1990 H 0 0 -8.2425 0.5135 0.5949 H 0 0 -7.1000 -1.6615 0.4389 H 0 0 -6.2828 -0.8917 1.8171 H 0 0 -3.5591 1.3965 2.0461 H 0 0 -5.1273 0.5951 2.3042 H 0 0 -3.6358 -0.3729 2.2237 H 0 0 -5.9263 -1.7076 -1.6848 H 0 0 0.3341 0.1877 1.9051 H 0 0 0.4660 1.8715 1.3434 H 0 0 -1.1371 1.1321 1.5707 H 0 0 7.9993 -0.8635 -1.2804 H 0 0 8.5073 0.2999 -0.0326 H 0 0 9.0065 -1.9507 0.5929 H 0 0 1 2 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 9 1 0 2 3 2 0 3 4 1 0 3 41 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 46 1 0 9 47 1 0 10 11 1 0 10 12 1 0 10 13 1 0 12 48 1 0 12 49 1 0 12 50 1 0 13 14 1 0 13 19 1 0 13 15 1 0 15 16 1 0 15 51 1 0 15 52 1 0 16 17 1 0 16 53 1 0 16 54 1 0 17 18 1 0 17 24 1 0 17 19 1 0 19 20 1 0 19 40 1 0 20 21 1 0 20 55 1 0 20 56 1 0 21 22 1 0 21 57 1 0 21 58 1 0 22 23 1 0 22 32 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 30 1 0 26 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 37 1 0 31 32 1 0 31 39 1 0 32 33 1 0 32 38 1 0 33 34 2 0 33 35 1 0 35 36 2 0 35 59 1 0 36 37 1 0 36 60 1 0 37 61 1 0 37 62 1 0 38 63 1 0 38 64 1 0 38 65 1 0 39 66 1 0 40 67 1 0 40 68 1 0 40 69 1 0 41 42 1 0 41 70 1 0 41 71 1 0 42 72 1 0 M END > Phyto_00271 > 12-Deoxywithastramonolide $$$$ Phyto_00272 SciTegic07211614013D 29 30 0 0 0 0 999 V2000 -5.4682 -1.2997 -0.0015 C 0 0 -4.1070 -1.7348 -0.0019 O 0 0 -3.1538 -0.7724 -0.0011 C 0 0 -3.5054 0.5690 0.0001 C 0 0 -2.4991 1.5395 0.0008 C 0 0 -2.7981 2.7224 0.0014 O 0 0 -1.2038 1.1780 0.0004 O 0 0 -0.8403 -0.1192 -0.0008 C 0 0 -1.7910 -1.1158 0.0043 C 0 0 0.5791 -0.4731 -0.0013 C 0 0 1.5160 0.4970 -0.0005 C 0 0 2.9442 0.1409 -0.0010 C 0 0 3.3336 -1.2022 0.0037 C 0 0 4.6735 -1.5277 -0.0021 C 0 0 5.6320 -0.5292 -0.0008 C 0 0 5.2545 0.8023 -0.0001 C 0 0 3.9186 1.1440 -0.0002 C 0 0 -6.1271 -2.1680 -0.0022 H 0 0 -5.6579 -0.6989 -0.8909 H 0 0 -5.6578 -0.7005 0.8891 H 0 0 -4.5453 0.8608 0.0008 H 0 0 -1.4915 -2.1534 0.0083 H 0 0 0.8768 -1.5113 -0.0022 H 0 0 1.2183 1.5352 0.0004 H 0 0 2.5869 -1.9824 0.0072 H 0 0 4.9759 -2.5645 -0.0030 H 0 0 6.6799 -0.7905 -0.0008 H 0 0 6.0082 1.5758 0.0008 H 0 0 3.6256 2.1835 0.0000 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 9 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 9 22 1 0 10 11 2 0 10 23 1 0 11 12 1 0 11 24 1 0 12 17 1 0 12 13 2 0 13 14 1 0 13 25 1 0 14 15 2 0 14 26 1 0 15 16 1 0 15 27 1 0 16 17 2 0 16 28 1 0 17 29 1 0 M END > Phyto_00272 > Desmethoxyyangonin $$$$ Phyto_00273 SciTegic07211614013D 61 63 0 0 0 0 999 V2000 1.4033 -3.2451 1.0512 C 0 0 0.7319 -2.2769 2.0273 C 0 0 2 0 0 0 0.8524 -2.6461 3.0458 H 0 0 -0.7581 -2.1705 1.6963 C 0 0 2 0 0 0 -1.2208 -3.1536 1.7836 H 0 0 -0.9272 -1.6524 0.2667 C 0 0 1 0 0 0 -0.4645 -0.6693 0.1794 H 0 0 -0.2558 -2.6205 -0.7094 C 0 0 1.2342 -2.7269 -0.3784 C 0 0 2 0 0 0 1.8955 -3.6805 -1.3399 C 0 0 1.2432 -4.5410 -1.8821 O 0 0 3.2092 -3.5740 -1.5939 O 0 0 1.8408 -1.4381 -0.4928 O 0 0 3.1622 -1.3577 -0.2320 C 0 0 3.7817 -2.3559 0.0841 O 0 0 3.8287 -0.1100 -0.3262 C 0 0 5.1518 -0.0294 -0.0650 C 0 0 5.8426 1.2639 -0.1627 C 0 0 7.2123 1.3507 0.1131 C 0 0 7.8568 2.5680 0.0149 C 0 0 7.1417 3.7088 -0.3478 C 0 0 5.7818 3.6247 -0.6165 C 0 0 5.1319 2.4137 -0.5262 C 0 0 7.7769 4.9059 -0.4381 O 0 0 9.1884 2.6552 0.2771 O 0 0 -2.3188 -1.5530 -0.0424 O 0 0 -2.9259 -0.3805 0.2358 C 0 0 -2.2896 0.5322 0.7277 O 0 0 -4.3053 -0.2123 -0.0451 C 0 0 -4.9132 0.9616 0.2334 C 0 0 -6.3430 1.1360 -0.0578 C 0 0 -6.9749 2.3515 0.2301 C 0 0 -8.3185 2.5094 -0.0463 C 0 0 -9.0427 1.4600 -0.6111 C 0 0 -8.4167 0.2538 -0.8970 C 0 0 -7.0757 0.0891 -0.6291 C 0 0 -10.3640 1.6182 -0.8827 O 0 0 -8.9357 3.6888 0.2320 O 0 0 -1.3851 -1.2663 2.6080 O 0 0 1.3385 -0.9882 1.9129 O 0 0 2.4648 -3.3209 1.2870 H 0 0 0.9406 -4.2282 1.1385 H 0 0 -0.7185 -3.6036 -0.6221 H 0 0 -0.3762 -2.2514 -1.7279 H 0 0 3.5886 -4.2082 -2.2175 H 0 0 3.2788 0.7762 -0.6068 H 0 0 5.7017 -0.9156 0.2155 H 0 0 7.7642 0.4673 0.3983 H 0 0 5.2323 4.5113 -0.8967 H 0 0 4.0743 2.3512 -0.7361 H 0 0 7.7830 5.4111 0.3864 H 0 0 9.3956 2.8393 1.2035 H 0 0 -4.8702 -1.0226 -0.4818 H 0 0 -4.3483 1.7719 0.6702 H 0 0 -6.4130 3.1635 0.6675 H 0 0 -8.9819 -0.5558 -1.3347 H 0 0 -6.5906 -0.8486 -0.8567 H 0 0 -10.5451 1.9597 -1.7691 H 0 0 -8.9133 4.3257 -0.4954 H 0 0 -1.3171 -1.5324 3.5352 H 0 0 0.9617 -0.3222 2.5042 H 0 0 1 9 1 0 1 2 1 0 1 41 1 0 1 42 1 0 2 3 1 0 2 4 1 0 2 40 1 0 4 5 1 0 4 6 1 0 4 39 1 0 6 7 1 0 6 8 1 0 6 26 1 0 8 9 1 0 8 43 1 0 8 44 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 12 45 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 46 1 0 17 18 1 0 17 47 1 0 18 23 1 0 18 19 2 0 19 20 1 0 19 48 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 24 1 0 22 23 2 0 22 49 1 0 23 50 1 0 24 51 1 0 25 52 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 29 53 1 0 30 31 1 0 30 54 1 0 31 36 1 0 31 32 2 0 32 33 1 0 32 55 1 0 33 34 2 0 33 38 1 0 34 35 1 0 34 37 1 0 35 36 2 0 35 56 1 0 36 57 1 0 37 58 1 0 38 59 1 0 39 60 1 0 40 61 1 0 M END > Phyto_00273 > 1,5-Dicaffeoylquinic acid $$$$ Phyto_00274 SciTegic07211614013D 59 61 0 0 0 0 999 V2000 -3.9970 -4.8639 -0.9008 O 0 0 -3.9212 -4.2042 0.1086 C 0 0 -4.7568 -4.4440 1.1314 O 0 0 -2.8887 -3.1121 0.2192 C 0 0 2 0 0 0 -3.4235 -2.0262 0.9788 O 0 0 -2.5147 -2.6201 -1.1804 C 0 0 -1.4664 -1.5113 -1.0680 C 0 0 1 0 0 0 -1.2000 -1.1608 -2.0651 H 0 0 -2.0012 -0.4254 -0.3085 O 0 0 -2.6503 0.5393 -0.9925 C 0 0 -3.2235 1.6808 -0.2806 C 0 0 -3.8727 2.6457 -0.9646 C 0 0 -4.4496 3.7945 -0.2481 C 0 0 -4.3319 3.8868 1.1424 C 0 0 -4.8697 4.9694 1.8058 C 0 0 -5.5349 5.9571 1.1004 C 0 0 -5.6609 5.8699 -0.2751 C 0 0 -5.1233 4.7967 -0.9536 C 0 0 -2.7588 0.4597 -2.2012 O 0 0 -0.2196 -2.0572 -0.3693 C 0 0 1 0 0 0 0.1883 -2.8855 -0.9486 H 0 0 0.7595 -1.0216 -0.2643 O 0 0 2.0547 -1.3999 -0.2744 C 0 0 3.0788 -0.4246 -0.1738 C 0 0 4.3756 -0.8032 -0.1839 C 0 0 5.4371 0.2077 -0.0797 C 0 0 6.7813 -0.1829 -0.0841 C 0 0 7.7743 0.7720 0.0093 C 0 0 9.0814 0.3967 0.0001 O 0 0 7.4371 2.1207 0.1184 C 0 0 8.4157 3.0575 0.2159 O 0 0 6.1038 2.5088 0.1282 C 0 0 5.1069 1.5635 0.0302 C 0 0 2.3437 -2.5777 -0.3698 O 0 0 -0.5936 -2.5492 1.0304 C 0 0 2 0 0 0 -1.0015 -1.7209 1.6097 H 0 0 0.5710 -3.0591 1.6830 O 0 0 -1.6419 -3.6580 0.9180 C 0 0 -5.4020 -5.1546 1.0138 H 0 0 -3.6828 -2.2660 1.8790 H 0 0 -2.1068 -3.4484 -1.7597 H 0 0 -3.4030 -2.2312 -1.6782 H 0 0 -3.1272 1.7516 0.7928 H 0 0 -3.9690 2.5750 -2.0380 H 0 0 -3.8170 3.1146 1.6947 H 0 0 -4.7758 5.0444 2.8791 H 0 0 -5.9582 6.8002 1.6262 H 0 0 -6.1814 6.6446 -0.8185 H 0 0 -5.2224 4.7300 -2.0270 H 0 0 2.8222 0.6211 -0.0891 H 0 0 4.6320 -1.8493 -0.2641 H 0 0 7.0412 -1.2281 -0.1645 H 0 0 9.4440 0.2131 0.8776 H 0 0 8.6836 3.2534 1.1241 H 0 0 5.8478 3.5547 0.2126 H 0 0 4.0708 1.8682 0.0377 H 0 0 0.4079 -3.3893 2.5771 H 0 0 -1.2340 -4.4863 0.3386 H 0 0 -1.9083 -4.0085 1.9151 H 0 0 1 2 2 0 2 3 1 0 2 4 1 0 3 39 1 0 4 38 1 0 4 5 1 0 4 6 1 0 5 40 1 0 6 7 1 0 6 41 1 0 6 42 1 0 7 8 1 0 7 9 1 0 7 20 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 2 0 11 43 1 0 12 13 1 0 12 44 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 45 1 0 15 16 2 0 15 46 1 0 16 17 1 0 16 47 1 0 17 18 2 0 17 48 1 0 18 49 1 0 20 21 1 0 20 22 1 0 20 35 1 0 22 23 1 0 23 24 1 0 23 34 2 0 24 25 2 0 24 50 1 0 25 26 1 0 25 51 1 0 26 33 1 0 26 27 2 0 27 28 1 0 27 52 1 0 28 29 1 0 28 30 2 0 29 53 1 0 30 31 1 0 30 32 1 0 31 54 1 0 32 33 2 0 32 55 1 0 33 56 1 0 35 36 1 0 35 37 1 0 35 38 1 0 37 57 1 0 38 58 1 0 38 59 1 0 M END > Phyto_00274 > 4,5-Dicaffeoylquinic acid $$$$ Phyto_00275 SciTegic07211614013D 61 63 0 0 0 0 999 V2000 -0.8469 -2.7542 -0.4952 C 0 0 0.6089 -3.0821 -0.8330 C 0 0 1.3435 -3.5105 0.4389 C 0 0 1.3010 -2.3721 1.4604 C 0 0 2 0 0 0 1.8243 -2.6773 2.3665 H 0 0 -0.1548 -2.0442 1.7982 C 0 0 -0.8894 -1.6159 0.5263 C 0 0 2 0 0 0 -0.4060 -0.7334 0.1072 H 0 0 -2.2491 -1.3096 0.8418 O 0 0 -2.8590 -0.3761 0.0819 C 0 0 -2.2515 0.1626 -0.8239 O 0 0 -4.2078 -0.0231 0.3393 C 0 0 -4.8184 0.9115 -0.4215 C 0 0 -6.2164 1.2774 -0.1548 C 0 0 -6.8493 2.2496 -0.9382 C 0 0 -8.1651 2.5846 -0.6866 C 0 0 -8.8565 1.9638 0.3531 C 0 0 -8.2277 1.0035 1.1348 C 0 0 -6.9174 0.6587 0.8870 C 0 0 -10.1488 2.2995 0.6023 O 0 0 -8.7851 3.5244 -1.4494 O 0 0 -0.1946 -0.9811 2.7522 O 0 0 1.9347 -1.2152 0.9110 O 0 0 3.2604 -1.0832 1.1249 C 0 0 3.8610 -1.9284 1.7611 O 0 0 3.9534 0.0407 0.6083 C 0 0 5.2807 0.1729 0.8226 C 0 0 5.9990 1.3378 0.2871 C 0 0 7.3732 1.4797 0.5127 C 0 0 8.0437 2.5733 0.0017 C 0 0 7.3501 3.5391 -0.7268 C 0 0 5.9856 3.4023 -0.9460 C 0 0 5.3099 2.3116 -0.4452 C 0 0 8.0109 4.6169 -1.2232 O 0 0 9.3799 2.7114 0.2137 O 0 0 1.2427 -1.9252 -1.3824 O 0 0 0.6508 -4.2033 -1.8391 C 0 0 0.7822 -5.3450 -1.4661 O 0 0 0.5423 -3.9336 -3.1495 O 0 0 -1.3702 -2.4490 -1.4013 H 0 0 -1.3303 -3.6367 -0.0761 H 0 0 2.3807 -3.7441 0.1983 H 0 0 0.8601 -4.3929 0.8580 H 0 0 -0.6382 -2.9267 2.2172 H 0 0 -4.7471 -0.5014 1.1435 H 0 0 -4.2790 1.3898 -1.2257 H 0 0 -6.3113 2.7333 -1.7401 H 0 0 -8.7675 0.5256 1.9389 H 0 0 -6.4309 -0.0884 1.4966 H 0 0 -10.2519 3.0272 1.2308 H 0 0 -8.6936 4.4266 -1.1135 H 0 0 -1.0884 -0.7200 3.0131 H 0 0 3.4202 0.7911 0.0435 H 0 0 5.8139 -0.5775 1.3873 H 0 0 7.9084 0.7335 1.0812 H 0 0 5.4530 4.1530 -1.5108 H 0 0 4.2487 2.2078 -0.6172 H 0 0 8.0380 5.3731 -0.6211 H 0 0 9.6021 3.1958 1.0207 H 0 0 0.8287 -1.5973 -2.1924 H 0 0 0.5747 -4.6855 -3.7566 H 0 0 1 7 1 0 1 2 1 0 1 40 1 0 1 41 1 0 2 3 1 0 2 36 1 0 2 37 1 0 3 4 1 0 3 42 1 0 3 43 1 0 4 5 1 0 4 6 1 0 4 23 1 0 6 7 1 0 6 22 1 0 6 44 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 45 1 0 13 14 1 0 13 46 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 47 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 48 1 0 19 49 1 0 20 50 1 0 21 51 1 0 22 52 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 26 53 1 0 27 28 1 0 27 54 1 0 28 33 1 0 28 29 2 0 29 30 1 0 29 55 1 0 30 31 2 0 30 35 1 0 31 32 1 0 31 34 1 0 32 33 2 0 32 56 1 0 33 57 1 0 34 58 1 0 35 59 1 0 36 60 1 0 37 38 2 0 37 39 1 0 39 61 1 0 M END > Phyto_00275 > 3,5-Dicaffeoylquinic acid $$$$ Phyto_00276 SciTegic07211614013D 61 63 0 0 0 0 999 V2000 -3.0056 -5.6333 1.5705 O 0 0 -2.4358 -5.8179 0.5211 C 0 0 -2.5997 -6.9763 -0.1370 O 0 0 -1.5410 -4.7476 -0.0489 C 0 0 1 0 0 0 -1.6375 -4.7555 -1.4746 O 0 0 -1.9768 -3.3813 0.4842 C 0 0 -1.0684 -2.2946 -0.0945 C 0 0 1 0 0 0 -1.1420 -2.3007 -1.1820 H 0 0 -1.4754 -1.0185 0.4034 O 0 0 -2.3961 -0.3451 -0.3173 C 0 0 -2.8455 0.9271 0.1183 C 0 0 -3.7674 1.6014 -0.6032 C 0 0 -4.2331 2.9200 -0.1517 C 0 0 -5.1879 3.6206 -0.8980 C 0 0 -5.6258 4.8567 -0.4655 C 0 0 -6.5580 5.5375 -1.1846 O 0 0 -5.1085 5.4096 0.7055 C 0 0 -5.5368 6.6281 1.1256 O 0 0 -4.1610 4.7155 1.4464 C 0 0 -3.7230 3.4793 1.0257 C 0 0 -2.8407 -0.8295 -1.3408 O 0 0 0.3792 -2.5658 0.3202 C 0 0 2 0 0 0 0.4528 -2.5598 1.4077 H 0 0 1.2276 -1.5509 -0.2203 O 0 0 2.3376 -1.2423 0.4821 C 0 0 3.2243 -0.2445 0.0043 C 0 0 4.3356 0.0645 0.7076 C 0 0 5.2547 1.0987 0.2122 C 0 0 6.4039 1.4246 0.9422 C 0 0 7.2668 2.3928 0.4684 C 0 0 8.3876 2.7074 1.1716 O 0 0 6.9868 3.0519 -0.7281 C 0 0 7.8341 4.0082 -1.1887 O 0 0 5.8439 2.7337 -1.4499 C 0 0 4.9807 1.7648 -0.9880 C 0 0 2.5775 -1.8201 1.5254 O 0 0 0.8150 -3.9322 -0.2128 C 0 0 2 0 0 0 1.8462 -4.1254 0.0826 H 0 0 0.7185 -3.9401 -1.6386 O 0 0 -0.0935 -5.0188 0.3658 C 0 0 -3.1833 -7.6324 0.2680 H 0 0 -1.3760 -5.5927 -1.8819 H 0 0 -1.9032 -3.3752 1.5717 H 0 0 -3.0080 -3.1881 0.1887 H 0 0 -2.4508 1.3571 1.0270 H 0 0 -4.1620 1.1713 -1.5119 H 0 0 -5.5843 3.1936 -1.8073 H 0 0 -6.1851 6.1214 -1.8591 H 0 0 -5.0156 7.3675 0.7841 H 0 0 -3.7667 5.1461 2.3550 H 0 0 -2.9865 2.9415 1.6043 H 0 0 3.0113 0.2685 -0.9219 H 0 0 4.5486 -0.4485 1.6338 H 0 0 6.6174 0.9166 1.8711 H 0 0 8.2599 3.4137 1.8197 H 0 0 7.6274 4.9000 -0.8773 H 0 0 5.6314 3.2471 -2.3760 H 0 0 4.0929 1.5190 -1.5517 H 0 0 0.9799 -4.7773 -2.0458 H 0 0 -0.0199 -5.0127 1.4533 H 0 0 0.2170 -5.9922 -0.0139 H 0 0 1 2 2 0 2 3 1 0 2 4 1 0 3 41 1 0 4 40 1 0 4 5 1 0 4 6 1 0 5 42 1 0 6 7 1 0 6 43 1 0 6 44 1 0 7 8 1 0 7 9 1 0 7 22 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 2 0 11 45 1 0 12 13 1 0 12 46 1 0 13 20 1 0 13 14 2 0 14 15 1 0 14 47 1 0 15 16 1 0 15 17 2 0 16 48 1 0 17 18 1 0 17 19 1 0 18 49 1 0 19 20 2 0 19 50 1 0 20 51 1 0 22 23 1 0 22 24 1 0 22 37 1 0 24 25 1 0 25 26 1 0 25 36 2 0 26 27 2 0 26 52 1 0 27 28 1 0 27 53 1 0 28 35 1 0 28 29 2 0 29 30 1 0 29 54 1 0 30 31 1 0 30 32 2 0 31 55 1 0 32 33 1 0 32 34 1 0 33 56 1 0 34 35 2 0 34 57 1 0 35 58 1 0 37 38 1 0 37 39 1 0 37 40 1 0 39 59 1 0 40 60 1 0 40 61 1 0 M END > Phyto_00276 > 3,4-Dicaffeoylquinic acid $$$$ Phyto_00277 SciTegic07211614013D 24 26 0 0 0 0 999 V2000 -0.3380 -3.1142 0.7516 C 0 0 -0.3005 -2.2981 -0.4209 O 0 0 -0.2419 -0.9569 -0.2353 C 0 0 -1.4002 -0.1918 -0.1395 C 0 0 -2.8359 -0.4966 -0.1925 C 0 0 -3.4698 0.6716 -0.0361 C 0 0 -2.5799 1.6705 0.1085 O 0 0 -1.3144 1.2044 0.0538 C 0 0 -0.1398 1.7997 0.1452 N 0 0 1.0062 1.1175 0.0602 C 0 0 2.2432 1.7802 0.1609 C 0 0 3.4007 1.0705 0.0717 C 0 0 3.3863 -0.3095 -0.1196 C 0 0 2.2094 -0.9870 -0.2214 C 0 0 0.9959 -0.2869 -0.1336 C 0 0 -0.3836 -4.1641 0.4622 H 0 0 0.5597 -2.9395 1.3447 H 0 0 -1.2186 -2.8615 1.3421 H 0 0 -3.2887 -1.4674 -0.3301 H 0 0 -4.5427 0.7950 -0.0273 H 0 0 2.2739 2.8496 0.3090 H 0 0 4.3467 1.5857 0.1499 H 0 0 4.3197 -0.8486 -0.1868 H 0 0 2.2096 -2.0574 -0.3645 H 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 3 15 1 0 3 4 2 0 4 8 1 0 4 5 1 0 5 6 2 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 21 1 0 12 13 2 0 12 22 1 0 13 14 1 0 13 23 1 0 14 15 2 0 14 24 1 0 M END > Phyto_00277 > Dictamnine $$$$ Phyto_00278 SciTegic07211614013D 61 63 0 0 0 0 999 V2000 -1.8191 4.7158 0.6146 C 0 0 -1.1441 3.5445 -0.0514 C 0 0 -0.7163 3.6534 -1.1762 O 0 0 -1.0181 2.3804 0.6048 O 0 0 -0.3558 1.2931 -0.0999 C 0 0 1 0 0 0 -0.5211 1.4237 -1.1750 H 0 0 1.1469 1.3511 0.1824 C 0 0 2 0 0 0 1.5179 2.2796 -0.2883 H 0 0 1.8535 0.1637 -0.4493 C 0 0 2 0 0 0 1.5120 0.1780 -1.5273 H 0 0 1.3263 -1.1628 0.0883 C 0 0 2 0 0 0 1.9824 -2.3053 -0.7134 C 0 0 3.4992 -2.2249 -0.5791 C 0 0 4.0075 -0.9209 -1.1803 C 0 0 3.3561 0.2995 -0.5238 C 0 0 3.6938 1.5064 -1.4342 C 0 0 4.0168 0.5606 0.8284 C 0 0 -0.1647 -1.2092 -0.1918 C 0 0 2 0 0 0 -0.2687 -1.1904 -1.3061 H 0 0 -0.9742 -0.0337 0.3344 C 0 0 2 0 0 0 -2.2868 -0.1368 -0.2169 O 0 0 -3.0500 -1.3174 -0.1732 C 0 0 1 0 0 0 -2.2760 -2.6287 -0.2620 C 0 0 -0.8601 -2.4670 0.2635 C 0 0 -0.3633 -3.3008 0.9738 O 0 0 -3.9378 -1.3498 1.0827 C 0 0 -4.0040 -1.2862 -1.3660 C 0 0 -3.9167 -0.3230 -2.2496 C 0 0 -1.1073 -0.0483 1.8580 C 0 0 1.6469 -1.3805 1.5608 C 0 0 1.3854 1.4664 1.5794 O 0 0 -2.1362 4.4301 1.6176 H 0 0 -1.1203 5.5498 0.6783 H 0 0 -2.6891 5.0145 0.0298 H 0 0 1.6254 -3.2581 -0.3265 H 0 0 1.6979 -2.2045 -1.7607 H 0 0 3.9428 -3.0638 -1.1357 H 0 0 3.8104 -2.3182 0.4564 H 0 0 3.7939 -0.9048 -2.2522 H 0 0 5.0916 -0.8579 -1.0433 H 0 0 3.2581 2.4124 -1.0131 H 0 0 4.7758 1.6202 -1.5001 H 0 0 3.2851 1.3358 -2.4302 H 0 0 3.8838 -0.3093 1.4717 H 0 0 5.0811 0.7457 0.6831 H 0 0 3.5569 1.4315 1.2954 H 0 0 -2.2308 -2.9549 -1.3061 H 0 0 -2.7883 -3.3997 0.3197 H 0 0 -3.3119 -1.4698 1.9670 H 0 0 -4.4965 -0.4168 1.1569 H 0 0 -4.6339 -2.1857 1.0141 H 0 0 -4.7505 -2.0582 -1.4808 H 0 0 -4.5911 -0.3009 -3.0929 H 0 0 -3.1702 0.4490 -2.1348 H 0 0 -1.8539 0.6844 2.1645 H 0 0 -1.4161 -1.0407 2.1863 H 0 0 -0.1469 0.2012 2.3091 H 0 0 1.3208 -0.5137 2.1357 H 0 0 1.1277 -2.2697 1.9182 H 0 0 2.7219 -1.5138 1.6828 H 0 0 0.9409 2.2187 1.9935 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 20 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 31 1 0 9 10 1 0 9 15 1 0 9 11 1 0 11 12 1 0 11 18 1 0 11 30 1 0 12 13 1 0 12 35 1 0 12 36 1 0 13 14 1 0 13 37 1 0 13 38 1 0 14 15 1 0 14 39 1 0 14 40 1 0 15 16 1 0 15 17 1 0 16 41 1 0 16 42 1 0 16 43 1 0 17 44 1 0 17 45 1 0 17 46 1 0 18 19 1 0 18 24 1 0 18 20 1 0 20 21 1 0 20 29 1 0 21 22 1 0 22 23 1 0 22 26 1 0 22 27 1 0 23 24 1 0 23 47 1 0 23 48 1 0 24 25 2 0 26 49 1 0 26 50 1 0 26 51 1 0 27 28 2 0 27 52 1 0 28 53 1 0 28 54 1 0 29 55 1 0 29 56 1 0 29 57 1 0 30 58 1 0 30 59 1 0 30 60 1 0 31 61 1 0 M END > Phyto_00278 > 1,9-Dideoxyforskolin $$$$ Phyto_00279 SciTegic07211614013D 76 80 0 0 0 0 999 V2000 7.3407 2.2830 0.1062 C 0 0 5.8254 2.1224 -0.0310 C 0 0 1 0 0 0 5.4882 1.3009 0.6009 H 0 0 5.1334 3.4174 0.4027 C 0 0 1 0 0 0 5.5003 4.2466 -0.2022 H 0 0 3.6215 3.2699 0.2059 C 0 0 2 0 0 0 3.2449 2.4737 0.8481 H 0 0 3.3399 2.9228 -1.2592 C 0 0 2 0 0 0 2.2706 2.7616 -1.3963 H 0 0 4.1011 1.6470 -1.6287 C 0 0 1 0 0 0 3.9384 1.4188 -2.6821 H 0 0 5.4971 1.8417 -1.3932 O 0 0 3.6294 0.5617 -0.8276 O 0 0 4.1968 -0.7039 -1.1714 C 0 0 3.6232 -1.7860 -0.2544 C 0 0 2 0 0 0 3.7867 -1.5050 0.7860 H 0 0 4.3203 -3.1190 -0.5389 C 0 0 2 0 0 0 4.1914 -3.3806 -1.5892 H 0 0 3.6993 -4.2089 0.3401 C 0 0 1 0 0 0 3.8714 -3.9726 1.3902 H 0 0 2.1929 -4.2713 0.0695 C 0 0 2 0 0 0 2.0210 -4.5564 -0.9685 H 0 0 1.5780 -2.8938 0.3302 C 0 0 1 0 0 0 1.7146 -2.6272 1.3782 H 0 0 2.2214 -1.9219 -0.4966 O 0 0 0.1823 -2.9296 0.0257 O 0 0 -0.5372 -1.8130 0.3016 C 0 0 0.0954 -0.7070 0.8553 C 0 0 -0.6311 0.4348 1.1435 C 0 0 -2.0082 0.4645 0.8741 C 0 0 -2.8058 1.6564 1.1827 C 0 0 -2.3665 2.5590 1.8649 O 0 0 -4.2088 1.7031 0.6044 C 0 0 -4.7997 0.2914 0.7321 C 0 0 2 0 0 0 -4.8488 0.0111 1.7843 H 0 0 -3.9693 -0.6338 0.0308 O 0 0 -2.6440 -0.6555 0.3061 C 0 0 -1.8991 -1.7876 0.0280 C 0 0 -6.1858 0.2711 0.1411 C 0 0 -7.2873 0.4456 0.9586 C 0 0 -8.5592 0.4217 0.4201 C 0 0 -8.7304 0.2338 -0.9437 C 0 0 -7.6237 0.0585 -1.7617 C 0 0 -6.3541 0.0776 -1.2175 C 0 0 -9.9804 0.2150 -1.4766 O 0 0 -11.0730 0.4021 -0.5747 C 0 0 -0.0172 1.5171 1.6828 O 0 0 1.5912 -5.2348 0.9365 O 0 0 4.2951 -5.4702 0.0301 O 0 0 5.7133 -3.0022 -0.2422 O 0 0 3.7723 3.9965 -2.0972 O 0 0 2.9739 4.4994 0.5389 O 0 0 5.4132 3.6698 1.7811 O 0 0 7.5907 2.4980 1.1451 H 0 0 7.8332 1.3609 -0.2027 H 0 0 7.6778 3.1043 -0.5262 H 0 0 5.2793 -0.6617 -1.0506 H 0 0 3.9558 -0.9407 -2.2077 H 0 0 1.1551 -0.7386 1.0614 H 0 0 -4.1683 1.9950 -0.4450 H 0 0 -4.8178 2.4125 1.1648 H 0 0 -2.3778 -2.6545 -0.4029 H 0 0 -7.1533 0.5962 2.0196 H 0 0 -9.4194 0.5532 1.0598 H 0 0 -7.7546 -0.0931 -2.8230 H 0 0 -5.4922 -0.0592 -1.8538 H 0 0 -11.0631 -0.3874 0.1767 H 0 0 -10.9780 1.3712 -0.0849 H 0 0 -12.0113 0.3652 -1.1282 H 0 0 -0.0044 1.5210 2.6497 H 0 0 0.6351 -5.3235 0.8227 H 0 0 3.9483 -6.2076 0.5507 H 0 0 6.2182 -3.8117 -0.3997 H 0 0 3.6278 3.8418 -3.0407 H 0 0 2.0132 4.4798 0.4306 H 0 0 6.3540 3.7742 1.9788 H 0 0 1 2 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 53 1 0 6 7 1 0 6 8 1 0 6 52 1 0 8 9 1 0 8 10 1 0 8 51 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 57 1 0 14 58 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 50 1 0 19 20 1 0 19 21 1 0 19 49 1 0 21 22 1 0 21 23 1 0 21 48 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 38 1 0 27 28 2 0 28 29 1 0 28 59 1 0 29 30 2 0 29 47 1 0 30 37 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 33 60 1 0 33 61 1 0 34 35 1 0 34 36 1 0 34 39 1 0 36 37 1 0 37 38 2 0 38 62 1 0 39 44 1 0 39 40 2 0 40 41 1 0 40 63 1 0 41 42 2 0 41 64 1 0 42 43 1 0 42 45 1 0 43 44 2 0 43 65 1 0 44 66 1 0 45 46 1 0 46 67 1 0 46 68 1 0 46 69 1 0 47 70 1 0 48 71 1 0 49 72 1 0 50 73 1 0 51 74 1 0 52 75 1 0 53 76 1 0 M END > Phyto_00279 > Didymin $$$$ Phyto_00280 SciTegic07211614013D 44 48 0 0 0 0 999 V2000 6.3805 1.9995 -0.4231 C 0 0 5.6900 0.7571 -0.2759 O 0 0 4.3358 0.8130 -0.1611 C 0 0 3.6028 -0.3633 -0.0207 C 0 0 2.2273 -0.3086 0.1054 C 0 0 1.5770 0.9289 0.0655 C 0 0 2.3164 2.1039 -0.0808 C 0 0 3.6908 2.0405 -0.1901 C 0 0 0.1074 0.9754 0.1630 C 0 0 -0.5920 -0.1668 0.0014 C 0 0 -2.0713 -0.1417 0.0205 C 0 0 -2.7245 1.0828 0.2246 C 0 0 -4.1087 1.0713 0.2267 C 0 0 -4.8225 -0.1229 0.0307 C 0 0 -4.1695 -1.3320 -0.1665 C 0 0 -2.7783 -1.3286 -0.1661 C 0 0 -2.0693 -2.6367 -0.3694 C 0 0 -0.6400 -2.4813 -0.8446 C 0 0 0.0554 -1.3837 -0.1780 N 0 0 1.4300 -1.5717 0.2916 C 0 0 -6.1466 0.1514 0.0754 O 0 0 -6.2515 1.5806 -0.0904 C 0 0 -4.9891 2.0837 0.3946 O 0 0 4.2406 -1.5643 -0.0023 O 0 0 4.6590 -2.0572 1.2720 C 0 0 6.0309 2.5051 -1.3232 H 0 0 6.1859 2.6284 0.4457 H 0 0 7.4513 1.8128 -0.5039 H 0 0 1.8145 3.0597 -0.1087 H 0 0 4.2652 2.9487 -0.2981 H 0 0 -0.4008 1.9076 0.3607 H 0 0 -2.1699 1.9974 0.3744 H 0 0 -4.7241 -2.2467 -0.3151 H 0 0 -2.6204 -3.2217 -1.1057 H 0 0 -2.0661 -3.1823 0.5743 H 0 0 -0.6439 -2.2956 -1.9187 H 0 0 -0.1014 -3.4090 -0.6512 H 0 0 1.4165 -1.8367 1.3488 H 0 0 1.8977 -2.3764 -0.2756 H 0 0 -6.3850 1.8343 -1.1420 H 0 0 -7.0742 1.9749 0.5061 H 0 0 5.3536 -1.3498 1.7250 H 0 0 3.7897 -2.1774 1.9184 H 0 0 5.1530 -3.0205 1.1446 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 20 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 7 29 1 0 8 30 1 0 9 10 2 0 9 31 1 0 10 19 1 0 10 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 32 1 0 13 23 1 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 2 0 15 33 1 0 16 17 1 0 17 18 1 0 17 34 1 0 17 35 1 0 18 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 20 38 1 0 20 39 1 0 21 22 1 0 22 23 1 0 22 40 1 0 22 41 1 0 24 25 1 0 25 42 1 0 25 43 1 0 25 44 1 0 M END > Phyto_00280 > Dihydroberberine $$$$ Phyto_00281 SciTegic07211614013D 51 51 0 0 0 0 999 V2000 9.8263 -0.0692 0.0351 C 0 0 8.5015 0.3421 0.6806 C 0 0 8.4415 1.8667 0.7950 C 0 0 7.3387 -0.1506 -0.1830 C 0 0 6.0153 0.1505 0.5234 C 0 0 4.8525 -0.3422 -0.3402 C 0 0 3.5292 -0.0411 0.3662 C 0 0 2.3663 -0.5338 -0.4974 C 0 0 1.0430 -0.2327 0.2090 C 0 0 -0.1023 -0.7180 -0.6417 C 0 0 0.1181 -1.2522 -1.7080 O 0 0 -1.3716 -0.5585 -0.2175 N 0 0 -2.4848 -1.0357 -1.0417 C 0 0 -3.7880 -0.7440 -0.3434 C 0 0 -4.4378 0.4552 -0.5687 C 0 0 -5.6361 0.7250 0.0726 C 0 0 -6.1827 -0.2133 0.9428 C 0 0 -5.5262 -1.4133 1.1642 C 0 0 -4.3338 -1.6786 0.5169 C 0 0 -7.3583 0.0470 1.5749 O 0 0 -6.2765 1.9044 -0.1476 O 0 0 -5.6567 2.8199 -1.0530 C 0 0 9.8989 0.3729 -0.9586 H 0 0 10.6547 0.2819 0.6503 H 0 0 9.8690 -1.1553 -0.0464 H 0 0 8.4289 -0.0999 1.6743 H 0 0 7.4978 2.1597 1.2549 H 0 0 9.2700 2.2177 1.4103 H 0 0 8.5142 2.3087 -0.1987 H 0 0 7.4313 -1.2256 -0.3381 H 0 0 7.3603 0.3587 -1.1465 H 0 0 5.9227 1.2254 0.6785 H 0 0 5.9937 -0.3588 1.4869 H 0 0 4.9452 -1.4172 -0.4953 H 0 0 4.8742 0.1671 -1.3037 H 0 0 3.4365 1.0338 0.5213 H 0 0 3.5075 -0.5504 1.3296 H 0 0 2.4590 -1.6088 -0.6525 H 0 0 2.3880 -0.0245 -1.4609 H 0 0 0.9504 0.8422 0.3641 H 0 0 1.0214 -0.7420 1.1724 H 0 0 -1.5479 -0.1312 0.6353 H 0 0 -2.4673 -0.5272 -2.0056 H 0 0 -2.3879 -2.1104 -1.1961 H 0 0 -4.0117 1.1816 -1.2448 H 0 0 -5.9482 -2.1432 1.8391 H 0 0 -3.8254 -2.6161 0.6869 H 0 0 -8.1405 -0.2432 1.0859 H 0 0 -6.2692 3.7174 -1.1382 H 0 0 -4.6688 3.0884 -0.6787 H 0 0 -5.5592 2.3521 -2.0327 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 4 1 0 2 26 1 0 3 27 1 0 3 28 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 6 35 1 0 7 8 1 0 7 36 1 0 7 37 1 0 8 9 1 0 8 38 1 0 8 39 1 0 9 10 1 0 9 40 1 0 9 41 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 42 1 0 13 14 1 0 13 43 1 0 13 44 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 45 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 46 1 0 19 47 1 0 20 48 1 0 21 22 1 0 22 49 1 0 22 50 1 0 22 51 1 0 M END > Phyto_00281 > Dihydrocapsaicin $$$$ Phyto_00282 SciTegic07211614013D 27 27 0 0 0 0 999 V2000 3.3527 -0.5432 0.0576 C 0 0 1.8977 -0.5048 -0.4141 C 0 0 1.0773 -1.5396 0.3632 C 0 0 -0.3997 -1.4011 -0.0097 C 0 0 -0.9170 -0.0279 0.4222 C 0 0 -0.1716 1.0639 -0.3525 C 0 0 1.3147 0.8662 -0.1523 C 0 0 2.0177 1.7796 0.2078 O 0 0 -2.3926 0.0676 0.1313 C 0 0 -3.2401 0.2809 1.1072 C 0 0 -2.8937 -0.0885 -1.2813 C 0 0 3.7651 -1.5370 -0.1167 H 0 0 3.9339 0.1937 -0.4968 H 0 0 3.3957 -0.3135 1.1223 H 0 0 1.8525 -0.7276 -1.4801 H 0 0 1.1995 -1.3711 1.4331 H 0 0 1.4234 -2.5420 0.1111 H 0 0 -0.9746 -2.1792 0.4925 H 0 0 -0.5114 -1.5073 -1.0887 H 0 0 -0.7478 0.1046 1.4908 H 0 0 -0.4112 0.9886 -1.4132 H 0 0 -0.4647 2.0443 0.0231 H 0 0 -2.8813 0.3883 2.1202 H 0 0 -4.2976 0.3494 0.8987 H 0 0 -2.9249 0.8875 -1.7657 H 0 0 -2.2236 -0.7470 -1.8339 H 0 0 -3.8950 -0.5188 -1.2661 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 7 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 9 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 2 0 9 10 2 0 9 11 1 0 10 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 11 27 1 0 M END > Phyto_00282 > Dihydrocarvone $$$$ Phyto_00283 SciTegic07211614013D 46 49 0 0 0 0 999 V2000 -3.6003 2.0696 -1.5826 C 0 0 -3.2070 1.6888 -0.1538 C 0 0 -3.5043 0.2062 0.0790 C 0 0 1 0 0 0 -4.5823 0.0461 0.0954 H 0 0 -2.8790 -0.6257 -1.0454 C 0 0 -1.9076 -1.5673 -0.4718 N 0 0 -2.5658 -2.5072 0.4461 C 0 0 -3.1818 -1.7302 1.6130 C 0 0 -2.8987 -0.2354 1.4173 C 0 0 1 0 0 0 -3.3235 0.3376 2.2415 H 0 0 -1.3799 -0.0288 1.3590 C 0 0 -0.8132 -0.8530 0.1994 C 0 0 2 0 0 0 -0.0910 -1.5731 0.5839 H 0 0 -0.1233 0.0782 -0.7995 C 0 0 2 0 0 0 0.1306 -0.4797 -1.7008 H 0 0 1.1339 0.6343 -0.1820 C 0 0 1.1248 1.8357 0.4674 C 0 0 2.2991 2.3304 1.0312 C 0 0 3.4301 1.6716 0.9585 N 0 0 3.5076 0.4904 0.3372 C 0 0 4.7230 -0.2113 0.2617 C 0 0 4.7712 -1.4119 -0.3779 C 0 0 3.6321 -1.9612 -0.9624 C 0 0 2.4370 -1.3106 -0.9101 C 0 0 2.3491 -0.0728 -0.2535 C 0 0 -1.0039 1.1521 -1.1362 O 0 0 -3.0278 1.4689 -2.2893 H 0 0 -4.6648 1.8853 -1.7278 H 0 0 -3.3886 3.1259 -1.7484 H 0 0 -3.7795 2.2895 0.5529 H 0 0 -2.1426 1.8732 -0.0086 H 0 0 -2.3728 0.0357 -1.7486 H 0 0 -3.6600 -1.1807 -1.5653 H 0 0 -1.8314 -3.2161 0.8286 H 0 0 -3.3496 -3.0464 -0.0859 H 0 0 -2.7382 -2.0663 2.5502 H 0 0 -4.2586 -1.8981 1.6356 H 0 0 -0.9302 -0.3585 2.2955 H 0 0 -1.1588 1.0266 1.1993 H 0 0 0.2082 2.4017 0.5442 H 0 0 2.2768 3.2816 1.5421 H 0 0 5.6155 0.2006 0.7092 H 0 0 5.7074 -1.9474 -0.4329 H 0 0 3.6979 -2.9155 -1.4638 H 0 0 1.5608 -1.7466 -1.3669 H 0 0 -0.8623 1.9547 -0.6159 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 30 1 0 2 31 1 0 3 4 1 0 3 9 1 0 3 5 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 12 1 0 6 7 1 0 7 8 1 0 7 34 1 0 7 35 1 0 8 9 1 0 8 36 1 0 8 37 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 38 1 0 11 39 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 26 1 0 16 25 1 0 16 17 2 0 17 18 1 0 17 40 1 0 18 19 2 0 18 41 1 0 19 20 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 42 1 0 22 23 2 0 22 43 1 0 23 24 1 0 23 44 1 0 24 25 2 0 24 45 1 0 26 46 1 0 M END > Phyto_00283 > (+)-Dihydrocinchonine $$$$ Phyto_00284 SciTegic07211614013D 26 26 0 0 0 0 999 V2000 4.4741 -1.4199 -0.3597 C 0 0 3.8461 -0.1370 -0.3164 O 0 0 2.5133 -0.1108 -0.0476 C 0 0 1.8373 1.1041 0.0099 C 0 0 2.5080 2.2679 -0.2025 O 0 0 0.4791 1.1255 0.2837 C 0 0 -0.2013 -0.0585 0.4990 C 0 0 -1.6784 -0.0334 0.7967 C 0 0 -2.4642 -0.1171 -0.5135 C 0 0 -3.9413 -0.0920 -0.2158 C 0 0 -4.8295 -0.1551 -1.2202 O 0 0 -4.3260 -0.0150 0.9270 O 0 0 0.4715 -1.2652 0.4475 C 0 0 1.8253 -1.2939 0.1692 C 0 0 4.3603 -1.9129 0.6057 H 0 0 4.0070 -2.0271 -1.1351 H 0 0 5.5341 -1.2982 -0.5829 H 0 0 2.8771 2.6613 0.6000 H 0 0 -0.0478 2.0671 0.3293 H 0 0 -1.9294 0.8936 1.3123 H 0 0 -1.9360 -0.8825 1.4298 H 0 0 -2.2131 -1.0441 -1.0290 H 0 0 -2.2066 0.7320 -1.1465 H 0 0 -5.7659 -0.1358 -0.9800 H 0 0 -0.0627 -2.1877 0.6206 H 0 0 2.3476 -2.2382 0.1251 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 3 14 1 0 3 4 2 0 4 5 1 0 4 6 1 0 5 18 1 0 6 7 2 0 6 19 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 12 2 0 11 24 1 0 13 14 2 0 13 25 1 0 14 26 1 0 M END > Phyto_00284 > Dihydroisoferulic acid $$$$ Phyto_00285 SciTegic07211614013D 33 35 0 0 0 0 999 V2000 2.5363 0.8881 -0.7937 C 0 0 3.8750 1.1739 -0.9793 C 0 0 4.8209 0.6580 -0.1053 C 0 0 4.4189 -0.1389 0.9568 C 0 0 3.0783 -0.4168 1.1416 C 0 0 2.1377 0.0982 0.2688 C 0 0 0.6760 -0.2069 0.4725 C 0 0 2 0 0 0 0.4946 -0.4355 1.5227 H 0 0 0.2793 -1.4137 -0.3905 C 0 0 2 0 0 0 0.4701 -1.1983 -1.4419 H 0 0 -1.2039 -1.6534 -0.1728 C 0 0 -1.6614 -2.7733 -0.0739 O 0 0 -2.0559 -0.4622 -0.0885 C 0 0 -3.4537 -0.5760 -0.1446 C 0 0 -4.2345 0.5625 -0.0512 C 0 0 -3.6352 1.8072 0.0949 C 0 0 -2.2520 1.9266 0.1454 C 0 0 -1.4524 0.8015 0.0517 C 0 0 -0.1048 0.9250 0.0894 O 0 0 -4.4088 2.9178 0.1895 O 0 0 -4.0347 -1.7929 -0.2888 O 0 0 1.0228 -2.5656 0.0126 O 0 0 6.1391 0.9325 -0.2894 O 0 0 1.8000 1.2852 -1.4768 H 0 0 4.1856 1.7942 -1.8071 H 0 0 5.1532 -0.5413 1.6388 H 0 0 2.7649 -1.0371 1.9682 H 0 0 -5.3109 0.4833 -0.0914 H 0 0 -1.7995 2.9007 0.2583 H 0 0 -4.6569 3.1483 1.0953 H 0 0 -4.2311 -2.2366 0.5476 H 0 0 0.7938 -3.3707 -0.4716 H 0 0 6.5989 0.2941 -0.8517 H 0 0 1 6 1 0 1 2 2 0 1 24 1 0 2 3 1 0 2 25 1 0 3 4 2 0 3 23 1 0 4 5 1 0 4 26 1 0 5 6 2 0 5 27 1 0 6 7 1 0 7 8 1 0 7 19 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 22 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 2 0 15 28 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 29 1 0 18 19 1 0 20 30 1 0 21 31 1 0 22 32 1 0 23 33 1 0 M END > Phyto_00285 > Dihydrokaempferol $$$$ Phyto_00286 SciTegic07211614013D 33 34 0 0 0 0 999 V2000 5.5358 -1.1970 -0.0255 C 0 0 4.1859 -1.6643 -0.2858 O 0 0 3.1998 -0.7469 -0.2326 C 0 0 3.4884 0.5357 0.0516 C 0 0 2.4593 1.5047 0.1151 C 0 0 2.7320 2.6668 0.3509 O 0 0 1.1743 1.1404 -0.0863 O 0 0 0.8355 -0.2069 0.2627 C 0 0 2 0 0 0 0.9577 -0.3485 1.3366 H 0 0 1.7724 -1.1567 -0.4979 C 0 0 -0.6158 -0.4899 -0.1307 C 0 0 -1.5507 0.3894 0.7021 C 0 0 -2.9801 0.1107 0.3146 C 0 0 -3.5776 0.8418 -0.6950 C 0 0 -4.8871 0.5825 -1.0540 C 0 0 -5.6026 -0.4004 -0.3960 C 0 0 -5.0068 -1.1276 0.6175 C 0 0 -3.6955 -0.8722 0.9727 C 0 0 6.2305 -2.0336 -0.0997 H 0 0 5.8042 -0.4357 -0.7580 H 0 0 5.5859 -0.7709 0.9765 H 0 0 4.5124 0.8279 0.2321 H 0 0 1.5685 -1.0973 -1.5670 H 0 0 1.6155 -2.1780 -0.1510 H 0 0 -0.7552 -0.2683 -1.1887 H 0 0 -0.8442 -1.5396 0.0539 H 0 0 -1.4112 0.1678 1.7602 H 0 0 -1.3223 1.4392 0.5176 H 0 0 -3.0201 1.6127 -1.2061 H 0 0 -5.3525 1.1504 -1.8461 H 0 0 -6.6268 -0.6004 -0.6739 H 0 0 -5.5657 -1.8955 1.1316 H 0 0 -3.2300 -1.4403 1.7645 H 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 3 10 1 0 3 4 2 0 4 5 1 0 4 22 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 10 23 1 0 10 24 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 29 1 0 15 16 2 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 2 0 17 32 1 0 18 33 1 0 M END > Phyto_00286 > Dihydrokavain $$$$ Phyto_00287 SciTegic07211614013D 36 38 0 0 0 0 999 V2000 6.4938 1.5272 0.1115 C 0 0 5.1136 1.8444 0.4316 O 0 0 4.2105 0.8530 0.2959 C 0 0 4.6044 -0.3639 -0.1202 C 0 0 3.6625 -1.4089 -0.2719 C 0 0 4.0316 -2.5138 -0.6233 O 0 0 2.3548 -1.1821 -0.0214 O 0 0 1.8932 0.1582 -0.2277 C 0 0 2 0 0 0 1.9822 0.4175 -1.2826 H 0 0 2.7571 1.1076 0.6101 C 0 0 0.4319 0.2714 0.2113 C 0 0 -0.4415 -0.5994 -0.6941 C 0 0 -1.8808 -0.4879 -0.2617 C 0 0 -2.6914 0.4894 -0.8084 C 0 0 -4.0151 0.5936 -0.4128 C 0 0 -4.5258 -0.2884 0.5363 C 0 0 -3.7074 -1.2649 1.0805 C 0 0 -2.3893 -1.3668 0.6765 C 0 0 -5.8384 0.0168 0.7538 O 0 0 -6.2351 0.8285 -0.3673 C 0 0 -5.0077 1.4513 -0.7900 O 0 0 7.1142 2.4105 0.2630 H 0 0 6.8417 0.7233 0.7602 H 0 0 6.5617 1.2096 -0.9290 H 0 0 5.6463 -0.5446 -0.3395 H 0 0 2.5065 2.1400 0.3662 H 0 0 2.5758 0.9269 1.6696 H 0 0 0.3353 -0.0661 1.2432 H 0 0 0.1097 1.3101 0.1370 H 0 0 -0.3449 -0.2619 -1.7260 H 0 0 -0.1193 -1.6381 -0.6198 H 0 0 -2.2925 1.1723 -1.5439 H 0 0 -4.1008 -1.9503 1.8166 H 0 0 -1.7541 -2.1319 1.0980 H 0 0 -6.6437 0.2073 -1.1644 H 0 0 -6.9598 1.5815 -0.0576 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 10 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 10 26 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 13 1 0 12 30 1 0 12 31 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 32 1 0 15 21 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 17 33 1 0 18 34 1 0 19 20 1 0 20 21 1 0 20 35 1 0 20 36 1 0 M END > Phyto_00287 > Dihydromethysticin $$$$ Phyto_00288 SciTegic07211614013D 35 37 0 0 0 0 999 V2000 -2.5900 0.7069 1.0468 C 0 0 -1.6558 0.0423 0.2746 C 0 0 -2.0633 -0.8969 -0.6541 C 0 0 -3.4113 -1.1844 -0.8065 C 0 0 -4.3538 -0.5188 -0.0317 C 0 0 -3.9402 0.4290 0.8969 C 0 0 -4.8585 1.0827 1.6577 O 0 0 -5.6780 -0.7940 -0.1822 O 0 0 -3.8109 -2.1126 -1.7165 O 0 0 -0.1894 0.3471 0.4412 C 0 0 2 0 0 0 -0.0101 0.7348 1.4441 H 0 0 0.2375 1.3949 -0.5971 C 0 0 2 0 0 0 0.0487 1.0192 -1.6028 H 0 0 1.7241 1.6367 -0.4062 C 0 0 2.2042 2.7491 -0.4798 O 0 0 2.5507 0.4569 -0.1287 C 0 0 3.9508 0.5332 -0.1887 C 0 0 4.7074 -0.5897 0.0969 C 0 0 4.0813 -1.7852 0.4265 C 0 0 2.6956 -1.8681 0.4820 C 0 0 1.9202 -0.7567 0.2041 C 0 0 0.5701 -0.8461 0.2484 O 0 0 4.8310 -2.8818 0.7024 O 0 0 4.5579 1.7003 -0.5177 O 0 0 -0.4839 2.6107 -0.3888 O 0 0 -2.2678 1.4432 1.7682 H 0 0 -1.3306 -1.4108 -1.2586 H 0 0 -5.1855 1.9022 1.2620 H 0 0 -6.1217 -0.2434 -0.8418 H 0 0 -3.9878 -1.7509 -2.5957 H 0 0 5.7854 -0.5376 0.0595 H 0 0 2.2222 -2.8030 0.7432 H 0 0 5.0278 -3.4284 -0.0706 H 0 0 4.7581 2.2668 0.2400 H 0 0 -0.2351 3.3241 -0.9924 H 0 0 1 6 1 0 1 2 2 0 1 26 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 27 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 7 28 1 0 8 29 1 0 9 30 1 0 10 11 1 0 10 22 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 25 1 0 14 15 2 0 14 16 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 24 1 0 18 19 2 0 18 31 1 0 19 20 1 0 19 23 1 0 20 21 2 0 20 32 1 0 21 22 1 0 23 33 1 0 24 34 1 0 25 35 1 0 M END > Phyto_00288 > Dihydromyricetin $$$$ Phyto_00289 SciTegic07211614013D 33 34 0 0 0 0 999 V2000 5.0921 1.8264 0.2770 C 0 0 3.6976 1.9872 0.0098 O 0 0 2.9507 0.8549 -0.0737 C 0 0 1.5909 0.9379 -0.3369 C 0 0 0.8300 -0.2130 -0.4168 C 0 0 1.4229 -1.4491 -0.2460 C 0 0 2.7837 -1.5376 0.0120 C 0 0 3.5481 -0.3845 0.0982 C 0 0 3.3663 -2.7538 0.1803 O 0 0 -0.6478 -0.1197 -0.6968 C 0 0 -1.4119 -0.0190 0.6249 C 0 0 -2.8898 0.0742 0.3450 C 0 0 -3.6510 -1.0765 0.2593 C 0 0 -5.0065 -0.9910 0.0020 C 0 0 -5.6008 0.2452 -0.1696 C 0 0 -4.8397 1.3960 -0.0833 C 0 0 -3.4841 1.3104 0.1734 C 0 0 5.5478 1.2327 -0.5155 H 0 0 5.5695 2.8054 0.3178 H 0 0 5.2227 1.3183 1.2325 H 0 0 1.1260 1.9028 -0.4756 H 0 0 0.8268 -2.3472 -0.3129 H 0 0 4.6071 -0.4513 0.2991 H 0 0 3.6965 -3.1484 -0.6384 H 0 0 -0.9721 -1.0091 -1.2371 H 0 0 -0.8481 0.7654 -1.3006 H 0 0 -1.0877 0.8703 1.1653 H 0 0 -1.2117 -0.9042 1.2287 H 0 0 -3.1866 -2.0424 0.3929 H 0 0 -5.6011 -1.8900 -0.0653 H 0 0 -6.6589 0.3118 -0.3754 H 0 0 -5.3040 2.3618 -0.2173 H 0 0 -2.8893 2.2094 0.2400 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 22 1 0 7 8 2 0 7 9 1 0 8 23 1 0 9 24 1 0 10 11 1 0 10 25 1 0 10 26 1 0 11 12 1 0 11 27 1 0 11 28 1 0 12 17 1 0 12 13 2 0 13 14 1 0 13 29 1 0 14 15 2 0 14 30 1 0 15 16 1 0 15 31 1 0 16 17 2 0 16 32 1 0 17 33 1 0 M END > Phyto_00289 > Dihydropinosylvin monomethyl ether $$$$ Phyto_00290 SciTegic07211614013D 50 53 0 0 0 0 999 V2000 -1.5860 3.3442 0.9769 C 0 0 -2.5162 2.1355 1.0986 C 0 0 -2.7789 1.5522 -0.2912 C 0 0 1 0 0 0 -3.1692 2.3310 -0.9463 H 0 0 -1.4735 1.0004 -0.8712 C 0 0 -1.6270 -0.4370 -1.1349 N 0 0 -2.6790 -0.6793 -2.1319 C 0 0 -4.0341 -0.1629 -1.5911 C 0 0 -3.7971 0.4096 -0.1879 C 0 0 1 0 0 0 -4.7339 0.7789 0.2294 H 0 0 -3.2136 -0.6856 0.7135 C 0 0 -1.8959 -1.1755 0.1062 C 0 0 2 0 0 0 -1.9700 -2.2406 -0.1133 H 0 0 -0.7564 -0.9371 1.0990 C 0 0 2 0 0 0 -0.6148 0.1345 1.2390 H 0 0 0.5133 -1.5458 0.5621 C 0 0 1.6125 -0.7377 0.2153 C 0 0 1.5615 0.6589 0.3453 C 0 0 2.6471 1.4091 -0.0074 C 0 0 3.8057 0.8019 -0.5020 C 0 0 3.8830 -0.5481 -0.6445 C 0 0 2.7848 -1.3528 -0.2911 C 0 0 2.8345 -2.6819 -0.4219 N 0 0 1.8146 -3.4379 -0.0948 C 0 0 0.6314 -2.8974 0.4033 C 0 0 2.6007 2.7609 0.1234 O 0 0 3.7674 3.4905 -0.2620 C 0 0 -1.0820 -1.5422 2.3520 O 0 0 -0.6423 3.0327 0.5293 H 0 0 -2.0543 4.1011 0.3478 H 0 0 -1.3988 3.7597 1.9671 H 0 0 -3.4599 2.4469 1.5463 H 0 0 -2.0479 1.3785 1.7277 H 0 0 -0.6645 1.1549 -0.1574 H 0 0 -1.2412 1.5182 -1.8019 H 0 0 -2.4372 -0.1478 -3.0523 H 0 0 -2.7475 -1.7479 -2.3359 H 0 0 -4.7393 -0.9920 -1.5330 H 0 0 -4.4376 0.6149 -2.2395 H 0 0 -3.9161 -1.5164 0.7804 H 0 0 -3.0288 -0.2800 1.7082 H 0 0 0.6710 1.1371 0.7260 H 0 0 4.6520 1.4147 -0.7753 H 0 0 4.7853 -1.0014 -1.0277 H 0 0 1.8937 -4.5083 -0.2151 H 0 0 -0.1916 -3.5463 0.6640 H 0 0 4.6146 3.1667 0.3425 H 0 0 3.9804 3.3053 -1.3149 H 0 0 3.5971 4.5560 -0.1078 H 0 0 -1.2222 -2.4977 2.3027 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 2 32 1 0 2 33 1 0 3 4 1 0 3 9 1 0 3 5 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 12 1 0 6 7 1 0 7 8 1 0 7 36 1 0 7 37 1 0 8 9 1 0 8 38 1 0 8 39 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 40 1 0 11 41 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 28 1 0 16 25 1 0 16 17 2 0 17 22 1 0 17 18 1 0 18 19 2 0 18 42 1 0 19 20 1 0 19 26 1 0 20 21 2 0 20 43 1 0 21 22 1 0 21 44 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 45 1 0 25 46 1 0 26 27 1 0 27 47 1 0 27 48 1 0 27 49 1 0 28 50 1 0 M END > Phyto_00290 > (+)-Dihydroquinidine $$$$ Phyto_00291 SciTegic07211614013D 35 38 0 0 0 0 999 V2000 -4.6574 0.0964 1.1736 C 0 0 -3.9854 0.2550 -0.1917 C 0 0 1 0 0 0 -4.5290 -0.2967 -0.9587 H 0 0 -3.8511 1.7480 -0.5732 C 0 0 -2.5377 2.0695 -0.0869 O 0 0 -1.7705 0.9490 -0.0885 C 0 0 -2.5296 -0.1795 -0.1360 C 0 0 -1.9620 -1.4647 -0.1296 C 0 0 -2.6761 -2.4487 -0.1617 O 0 0 -0.4736 -1.6165 -0.0827 C 0 0 0.0439 -2.7143 -0.0766 O 0 0 0.3431 -0.3914 -0.0438 C 0 0 -0.2899 0.8548 -0.0461 C 0 0 0.4744 2.0290 -0.0067 C 0 0 1.8371 1.9785 0.0330 C 0 0 2.5048 0.7429 0.0350 C 0 0 1.7539 -0.4613 -0.0044 C 0 0 2.4251 -1.6918 -0.0045 C 0 0 3.7867 -1.7183 0.0340 C 0 0 4.5262 -0.5372 0.0740 C 0 0 3.9090 0.6758 0.0750 C 0 0 4.7265 1.9411 0.1181 C 0 0 -5.6622 0.5171 1.1351 H 0 0 -4.0727 0.6208 1.9294 H 0 0 -4.7160 -0.9616 1.4291 H 0 0 -3.9075 1.8788 -1.6539 H 0 0 -4.6091 2.3470 -0.0687 H 0 0 -0.0228 2.9878 -0.0075 H 0 0 2.4068 2.8955 0.0635 H 0 0 1.8654 -2.6149 -0.0345 H 0 0 4.3007 -2.6682 0.0339 H 0 0 5.6047 -0.5854 0.1043 H 0 0 4.8936 2.2305 1.1556 H 0 0 5.6858 1.7707 -0.3706 H 0 0 4.1914 2.7372 -0.3995 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 7 1 0 2 4 1 0 4 5 1 0 4 26 1 0 4 27 1 0 5 6 1 0 6 13 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 28 1 0 15 16 1 0 15 29 1 0 16 21 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 30 1 0 19 20 1 0 19 31 1 0 20 21 2 0 20 32 1 0 21 22 1 0 22 33 1 0 22 34 1 0 22 35 1 0 M END > Phyto_00291 > Dihydrotanshinone I $$$$ Phyto_00292 SciTegic07211614013D 32 33 0 0 0 0 999 V2000 5.6225 1.0974 0.0085 C 0 0 5.0315 0.7263 1.2018 C 0 0 3.8462 0.0150 1.1942 C 0 0 3.2522 -0.3256 -0.0066 C 0 0 3.8461 0.0406 -1.2000 C 0 0 5.0285 0.7568 -1.1923 C 0 0 1.9603 -1.1015 -0.0149 C 0 0 0.7804 -0.1275 -0.0010 C 0 0 -0.5115 -0.9033 -0.0093 C 0 0 -0.4906 -2.1164 -0.0247 O 0 0 -1.7926 -0.1929 0.0014 C 0 0 -3.0004 -0.9134 -0.0122 C 0 0 -4.2043 -0.2303 0.0021 C 0 0 -4.2128 1.1570 0.0198 C 0 0 -3.0151 1.8678 0.0283 C 0 0 -1.8208 1.2084 0.0193 C 0 0 -5.3939 1.8245 0.0284 O 0 0 -2.9857 -2.2692 -0.0352 O 0 0 6.5481 1.6537 0.0144 H 0 0 5.4956 0.9924 2.1400 H 0 0 3.3845 -0.2750 2.1265 H 0 0 3.3843 -0.2294 -2.1382 H 0 0 5.4900 1.0470 -2.1246 H 0 0 1.9144 -1.7403 0.8671 H 0 0 1.9122 -1.7176 -0.9127 H 0 0 0.8284 0.4887 0.8968 H 0 0 0.8262 0.5113 -0.8830 H 0 0 -5.1359 -0.7766 -0.0049 H 0 0 -3.0319 2.9475 0.0417 H 0 0 -0.8963 1.7666 0.0256 H 0 0 -5.7365 2.0291 -0.8525 H 0 0 -2.9824 -2.6774 0.8414 H 0 0 1 6 1 0 1 2 2 0 1 19 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 21 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 22 1 0 6 23 1 0 7 8 1 0 7 24 1 0 7 25 1 0 8 9 1 0 8 26 1 0 8 27 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 2 0 13 28 1 0 14 15 1 0 14 17 1 0 15 16 2 0 15 29 1 0 16 30 1 0 17 31 1 0 18 32 1 0 M END > Phyto_00292 > 2',4'-Dihydroxydihydrochalcone $$$$ Phyto_00293 SciTegic07211614013D 38 39 0 0 0 0 999 V2000 -6.4622 -2.4797 0.5864 C 0 0 -6.4745 -1.1158 0.1601 O 0 0 -5.2723 -0.4977 0.0370 C 0 0 -5.2145 0.8293 -0.3737 C 0 0 -3.9979 1.4607 -0.5001 C 0 0 -2.8175 0.7645 -0.2138 C 0 0 -2.8811 -0.5731 0.1947 C 0 0 -4.1031 -1.1938 0.3226 C 0 0 -1.5159 1.4335 -0.3475 C 0 0 -0.3785 0.7595 -0.0707 C 0 0 0.9170 1.4254 -0.2038 C 0 0 0.9670 2.6129 -0.4720 O 0 0 2.1602 0.6610 -0.0139 C 0 0 2.7911 0.6397 1.2405 C 0 0 3.9618 -0.0764 1.4091 C 0 0 4.5084 -0.7819 0.3447 C 0 0 3.8878 -0.7702 -0.8979 C 0 0 2.7193 -0.0549 -1.0847 C 0 0 2.1145 -0.0451 -2.2992 O 0 0 5.6553 -1.4861 0.5197 O 0 0 6.1643 -2.1894 -0.6154 C 0 0 2.2560 1.3239 2.2829 O 0 0 -7.4851 -2.8519 0.6432 H 0 0 -5.8968 -3.0784 -0.1276 H 0 0 -5.9953 -2.5490 1.5689 H 0 0 -6.1256 1.3655 -0.5943 H 0 0 -3.9541 2.4916 -0.8193 H 0 0 -1.9733 -1.1160 0.4125 H 0 0 -4.1536 -2.2243 0.6417 H 0 0 -1.4688 2.4640 -0.6672 H 0 0 -0.4257 -0.2711 0.2489 H 0 0 4.4503 -0.0909 2.3723 H 0 0 4.3190 -1.3216 -1.7204 H 0 0 1.4673 -0.7531 -2.4220 H 0 0 7.0819 -2.7090 -0.3394 H 0 0 5.4246 -2.9142 -0.9555 H 0 0 6.3747 -1.4815 -1.4171 H 0 0 2.5699 2.2355 2.3575 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 26 1 0 5 6 2 0 5 27 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 28 1 0 8 29 1 0 9 10 2 0 9 30 1 0 10 11 1 0 10 31 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 2 0 15 32 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 33 1 0 18 19 1 0 19 34 1 0 20 21 1 0 21 35 1 0 21 36 1 0 21 37 1 0 22 38 1 0 M END > Phyto_00293 > 2',6'-Dihydroxy 4',4-dimethoxychalcone $$$$ Phyto_00294 SciTegic07211614013D 40 41 0 0 0 0 999 V2000 -7.1125 -1.4256 -0.9300 C 0 0 -6.5025 -1.0533 0.3074 O 0 0 -5.2982 -0.4276 0.2380 C 0 0 -4.6493 -0.0382 1.4008 C 0 0 -3.4250 0.5973 1.3275 C 0 0 -2.8462 0.8455 0.0966 C 0 0 -3.4934 0.4635 -1.0640 C 0 0 -4.7153 -0.1774 -0.9959 C 0 0 -1.5104 1.5390 0.0196 C 0 0 -0.3917 0.4957 0.0493 C 0 0 0.9441 1.1892 -0.0277 C 0 0 2.1767 0.4042 -0.0160 C 0 0 2.1214 -1.0001 0.0626 C 0 0 3.2927 -1.7333 0.0783 C 0 0 4.5217 -1.0892 0.0066 C 0 0 4.5867 0.2962 -0.0756 C 0 0 3.4267 1.0473 -0.0878 C 0 0 3.4925 2.3995 -0.1690 O 0 0 5.6661 -1.8180 0.0174 O 0 0 6.8964 -1.0951 -0.0589 C 0 0 0.9228 -1.6312 0.1275 O 0 0 0.9961 2.3997 -0.0994 O 0 0 -8.0662 -1.9150 -0.7323 H 0 0 -7.2799 -0.5346 -1.5351 H 0 0 -6.4567 -2.1113 -1.4666 H 0 0 -5.1012 -0.2315 2.3624 H 0 0 -2.9193 0.9003 2.2324 H 0 0 -3.0413 0.6625 -2.0244 H 0 0 -5.2184 -0.4795 -1.9025 H 0 0 -1.4014 2.2130 0.8692 H 0 0 -1.4503 2.1098 -0.9071 H 0 0 -0.5007 -0.1783 -0.8003 H 0 0 -0.4518 -0.0751 0.9760 H 0 0 3.2525 -2.8106 0.1419 H 0 0 5.5467 0.7878 -0.1306 H 0 0 3.4873 2.7398 -1.0741 H 0 0 6.9728 -0.4172 0.7912 H 0 0 7.7312 -1.7957 -0.0411 H 0 0 6.9235 -0.5209 -0.9850 H 0 0 0.5957 -1.7626 1.0280 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 26 1 0 5 6 2 0 5 27 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 32 1 0 10 33 1 0 11 12 1 0 11 22 2 0 12 17 1 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 2 0 14 34 1 0 15 16 1 0 15 19 1 0 16 17 2 0 16 35 1 0 17 18 1 0 18 36 1 0 19 20 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 M END > Phyto_00294 > 2',6'-Dihydroxy 4',4-dimethoxydihydrochalcone $$$$ Phyto_00295 SciTegic07211614013D 53 55 0 0 0 0 999 V2000 -2.3560 2.6639 -2.4166 C 0 0 -1.7264 1.6074 -1.6890 O 0 0 -2.4989 0.9189 -0.8094 C 0 0 -3.8562 1.1769 -0.7287 C 0 0 -4.6453 0.4747 0.1695 C 0 0 -4.0771 -0.4945 0.9953 C 0 0 -2.7243 -0.7600 0.9232 C 0 0 -1.9237 -0.0592 0.0152 C 0 0 -0.4814 -0.3430 -0.0705 C 0 0 -0.0724 -1.6284 -0.3335 C 0 0 1.3127 -1.9132 -0.4187 C 0 0 1.7142 -3.0427 -0.6512 O 0 0 2.2497 -0.7958 -0.2167 C 0 0 1.7273 0.4821 0.0472 C 0 0 0.3900 0.6649 0.1058 O 0 0 2.5970 1.5493 0.2407 C 0 0 3.9686 1.3487 0.1731 C 0 0 4.4875 0.0823 -0.0890 C 0 0 3.6347 -0.9917 -0.2837 C 0 0 4.1390 -2.2280 -0.5387 O 0 0 5.8352 -0.1000 -0.1525 O 0 0 6.5027 -0.4349 1.0659 C 0 0 4.8132 2.3968 0.3638 O 0 0 2.1028 2.7919 0.4970 O 0 0 1.8931 3.1366 1.8679 C 0 0 -0.9896 -2.6185 -0.5110 O 0 0 -1.0660 -3.2066 -1.8111 C 0 0 -4.8575 -1.1797 1.8744 O 0 0 -4.2104 -2.1585 2.6901 C 0 0 -5.9772 0.7324 0.2455 O 0 0 -6.4944 1.7377 -0.6285 C 0 0 -1.6109 3.1859 -3.0170 H 0 0 -2.8145 3.3634 -1.7177 H 0 0 -3.1229 2.2482 -3.0703 H 0 0 -4.3013 1.9266 -1.3660 H 0 0 -2.2857 -1.5110 1.5635 H 0 0 4.2673 -2.4142 -1.4788 H 0 0 6.3487 0.3606 1.7950 H 0 0 6.0989 -1.3689 1.4565 H 0 0 7.5695 -0.5517 0.8754 H 0 0 5.0751 2.5283 1.2853 H 0 0 1.4980 4.1505 1.9313 H 0 0 1.1816 2.4409 2.3127 H 0 0 2.8398 3.0813 2.4053 H 0 0 -1.8941 -3.9147 -1.8415 H 0 0 -1.2281 -2.4258 -2.5542 H 0 0 -0.1340 -3.7280 -2.0294 H 0 0 -3.7515 -2.9155 2.0541 H 0 0 -3.4417 -1.6771 3.2945 H 0 0 -4.9446 -2.6296 3.3437 H 0 0 -6.0002 2.6872 -0.4228 H 0 0 -6.3106 1.4491 -1.6634 H 0 0 -7.5670 1.8437 -0.4659 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 35 1 0 5 6 2 0 5 30 1 0 6 7 1 0 6 28 1 0 7 8 2 0 7 36 1 0 8 9 1 0 9 15 1 0 9 10 2 0 10 11 1 0 10 26 1 0 11 12 2 0 11 13 1 0 13 19 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 16 24 1 0 17 18 1 0 17 23 1 0 18 19 2 0 18 21 1 0 19 20 1 0 20 37 1 0 21 22 1 0 22 38 1 0 22 39 1 0 22 40 1 0 23 41 1 0 24 25 1 0 25 42 1 0 25 43 1 0 25 44 1 0 26 27 1 0 27 45 1 0 27 46 1 0 27 47 1 0 28 29 1 0 29 48 1 0 29 49 1 0 29 50 1 0 30 31 1 0 31 51 1 0 31 52 1 0 31 53 1 0 M END > Phyto_00295 > 5,7-Dihydroxy 3,3',4',5',6,8-hexamethoxyflavone $$$$ Phyto_00296 SciTegic07211614013D 34 35 0 0 0 0 999 V2000 5.8051 1.4453 0.7290 C 0 0 5.1057 1.0996 -0.4682 O 0 0 3.8791 0.5371 -0.3247 C 0 0 3.1479 0.1781 -1.4499 C 0 0 1.8977 -0.3963 -1.3125 C 0 0 1.3674 -0.6162 -0.0307 C 0 0 2.1108 -0.2450 1.1016 C 0 0 3.3619 0.3231 0.9466 C 0 0 1.6053 -0.4485 2.3441 O 0 0 0.0378 -1.2265 0.1249 C 0 0 -0.0647 -2.4286 0.2938 O 0 0 -1.1625 -0.3889 0.0769 C 0 0 -2.3847 -0.9588 0.1141 C 0 0 -3.5909 -0.1170 0.0657 C 0 0 -4.8598 -0.7041 0.1041 C 0 0 -5.9850 0.0915 0.0588 C 0 0 -5.8613 1.4675 -0.0238 C 0 0 -4.6092 2.0561 -0.0622 C 0 0 -3.4743 1.2742 -0.0187 C 0 0 1.1856 -0.7470 -2.4127 O 0 0 5.9622 0.5493 1.3296 H 0 0 6.7691 1.8846 0.4727 H 0 0 5.2173 2.1656 1.2980 H 0 0 3.5572 0.3479 -2.4348 H 0 0 3.9368 0.6050 1.8163 H 0 0 1.8293 -1.3091 2.7238 H 0 0 -1.0692 0.6851 0.0116 H 0 0 -2.4780 -2.0328 0.1793 H 0 0 -4.9579 -1.7774 0.1734 H 0 0 -6.9656 -0.3603 0.0884 H 0 0 -6.7465 2.0853 -0.0589 H 0 0 -4.5208 3.1305 -0.1268 H 0 0 -2.4979 1.7348 -0.0495 H 0 0 0.6086 -0.0469 -2.7474 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 10 1 0 7 8 2 0 7 9 1 0 8 25 1 0 9 26 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 27 1 0 13 14 1 0 13 28 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 29 1 0 16 17 2 0 16 30 1 0 17 18 1 0 17 31 1 0 18 19 2 0 18 32 1 0 19 33 1 0 20 34 1 0 M END > Phyto_00296 > 2',6'-Dihydroxy 4'-methoxychalcone $$$$ Phyto_00297 SciTegic07211614013D 36 37 0 0 0 0 999 V2000 6.2291 -0.6835 -0.0035 C 0 0 5.0666 -1.5144 -0.0136 O 0 0 3.8625 -0.8892 -0.0069 C 0 0 2.6943 -1.6413 -0.0161 C 0 0 1.4631 -1.0137 -0.0148 C 0 0 1.3951 0.3922 0.0062 C 0 0 2.5843 1.1452 0.0159 C 0 0 3.8059 0.4990 0.0095 C 0 0 2.5315 2.5002 0.0310 O 0 0 0.0982 1.0656 0.0134 C 0 0 0.0440 2.2781 0.0277 O 0 0 -1.1720 0.2547 0.0030 C 0 0 -2.3781 1.1960 0.0134 C 0 0 -3.6483 0.3851 0.0030 C 0 0 -4.2332 0.0322 -1.1988 C 0 0 -5.3957 -0.7157 -1.2084 C 0 0 -5.9788 -1.1022 -0.0161 C 0 0 -5.3970 -0.7444 1.1858 C 0 0 -4.2316 -0.0009 1.1953 C 0 0 0.3242 -1.7498 -0.0289 O 0 0 7.1223 -1.3082 -0.0103 H 0 0 6.2263 -0.0440 -0.8862 H 0 0 6.2255 -0.0645 0.8937 H 0 0 2.7486 -2.7198 -0.0289 H 0 0 4.7195 1.0749 0.0169 H 0 0 2.5167 2.9031 -0.8479 H 0 0 -1.2012 -0.3633 -0.8944 H 0 0 -1.2023 -0.3844 0.8855 H 0 0 -2.3490 1.8141 0.9108 H 0 0 -2.3478 1.8352 -0.8691 H 0 0 -3.7799 0.3376 -2.1302 H 0 0 -5.8505 -0.9949 -2.1473 H 0 0 -6.8890 -1.6834 -0.0235 H 0 0 -5.8527 -1.0461 2.1173 H 0 0 -3.7771 0.2786 2.1343 H 0 0 -0.0104 -1.9736 0.8503 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 10 1 0 7 8 2 0 7 9 1 0 8 25 1 0 9 26 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 31 1 0 16 17 2 0 16 32 1 0 17 18 1 0 17 33 1 0 18 19 2 0 18 34 1 0 19 35 1 0 20 36 1 0 M END > Phyto_00297 > 2',6'-Dihydroxy 4'-methoxydihydrochalcone $$$$ Phyto_00298 SciTegic07211614013D 22 23 0 0 0 0 999 V2000 1.3531 -2.6640 -0.0089 C 0 0 1.2926 -1.1582 -0.0051 C 0 0 2.4334 -0.4206 0.0031 C 0 0 2.3597 0.9865 0.0061 C 0 0 3.3872 1.6407 0.0135 O 0 0 1.1732 1.6183 0.0004 O 0 0 0.0155 0.9210 -0.0074 C 0 0 -1.2024 1.5813 -0.0119 C 0 0 -2.3855 0.8580 -0.0199 C 0 0 -2.3648 -0.5327 -0.0235 C 0 0 -1.1615 -1.2104 -0.0187 C 0 0 0.0437 -0.4862 -0.0106 C 0 0 -1.1424 -2.5673 -0.0213 O 0 0 -3.5744 1.5132 -0.0247 O 0 0 2.3945 -2.9857 -0.0041 H 0 0 0.8494 -3.0500 0.8773 H 0 0 0.8592 -3.0452 -0.9026 H 0 0 3.3952 -0.9119 0.0119 H 0 0 -1.2304 2.6609 -0.0095 H 0 0 -3.2931 -1.0846 -0.0297 H 0 0 -1.1417 -2.9623 0.8614 H 0 0 -3.9237 1.7006 0.8573 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 12 1 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 19 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 20 1 0 11 12 2 0 11 13 1 0 13 21 1 0 14 22 1 0 M END > Phyto_00298 > 5,7-Dihydroxy 4-methylcoumarin $$$$ Phyto_00299 SciTegic07211614013D 23 23 0 0 0 0 999 V2000 -0.8209 1.3219 0.6201 C 0 0 -2.1564 1.5162 0.3203 C 0 0 -2.9493 0.4388 -0.0407 C 0 0 -2.3968 -0.8367 -0.1061 C 0 0 -1.0562 -1.0238 0.1902 C 0 0 -0.2707 0.0555 0.5497 C 0 0 1.1872 -0.1497 0.8715 C 0 0 2.0170 -0.0025 -0.4054 C 0 0 3.4581 -0.3280 -0.1083 C 0 0 4.3107 0.5386 -0.2019 O 0 0 3.7708 -1.4567 0.2305 O 0 5 1.9209 1.3407 -0.8837 O 0 0 -3.1708 -1.8973 -0.4603 O 0 0 -4.2644 0.6274 -0.3310 O 0 0 -0.2050 2.1618 0.9056 H 0 0 -2.5827 2.5072 0.3718 H 0 0 -0.6250 -2.0127 0.1405 H 0 0 1.3309 -1.1479 1.2851 H 0 0 1.5067 0.5951 1.6004 H 0 0 1.6392 -0.6866 -1.1652 H 0 0 2.2403 2.0049 -0.2576 H 0 0 -3.6008 -2.3371 0.2859 H 0 0 -4.8511 0.5492 0.4337 H 0 0 1 6 1 0 1 2 2 0 1 15 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 14 1 0 4 5 1 0 4 13 1 0 5 6 2 0 5 17 1 0 6 7 1 0 7 8 1 0 7 18 1 0 7 19 1 0 8 9 1 0 8 12 1 0 8 20 1 0 9 10 2 0 9 11 1 0 12 21 1 0 13 22 1 0 14 23 1 0 M CHG 1 11 -1 M END > Phyto_00299 > 3-(3',4'-Dihydroxyphenyl)lactic acid $$$$ Phyto_00300 SciTegic07211614013D 51 55 0 0 0 0 999 V2000 5.5328 3.2918 0.8476 C 0 0 5.2123 2.5882 -0.3542 O 0 0 4.6924 1.3402 -0.2183 C 0 0 5.5413 0.2338 -0.1722 C 0 0 6.8848 0.4264 -0.2551 O 0 0 5.0508 -1.0577 -0.0435 C 0 0 3.6788 -1.2556 0.0350 C 0 0 2.8277 -0.1302 -0.0003 C 0 0 3.3146 1.1684 -0.1251 C 0 0 2.4507 2.2137 -0.1314 O 0 0 1.1647 1.9982 -0.4976 C 0 0 0.5242 0.7207 -0.1489 C 0 0 -0.8476 0.5239 -0.0632 C 0 0 -1.3315 -0.7419 0.2349 C 0 0 -2.6752 -0.9358 0.3110 O 0 0 -3.5110 0.1682 -0.0420 C 0 0 2 0 0 0 -3.0507 0.7279 -0.8562 H 0 0 -3.6886 1.0840 1.1719 C 0 0 -4.5711 2.1558 0.8333 O 0 0 -5.8832 1.7341 0.4556 C 0 0 2 0 0 0 -6.4962 2.6076 0.2339 H 0 0 -6.4739 0.9970 1.5278 O 0 0 -5.7937 0.8444 -0.7871 C 0 0 2 0 0 0 -5.3816 1.4183 -1.6171 H 0 0 -7.0982 0.3743 -1.1327 O 0 0 -4.8825 -0.3495 -0.4862 C 0 0 1 0 0 0 -5.3206 -0.9510 0.3102 H 0 0 -4.7343 -1.1464 -1.6631 O 0 0 -0.4757 -1.8198 0.4642 C 0 0 -0.9899 -3.0444 0.7509 O 0 0 -1.2573 -3.9107 -0.3537 C 0 0 0.9031 -1.6447 0.3951 C 0 0 1.7762 -2.6526 0.6414 O 0 0 3.0286 -2.5716 0.1317 C 0 0 3.6079 -3.5738 -0.2415 O 0 0 1.3829 -0.3736 0.0885 C 0 0 0.5472 2.8502 -1.1077 O 0 0 4.6316 3.4138 1.4486 H 0 0 6.2730 2.7262 1.4134 H 0 0 5.9381 4.2723 0.5975 H 0 0 7.3175 0.5527 0.6004 H 0 0 5.7277 -1.8984 -0.0045 H 0 0 -1.5293 1.3454 -0.2268 H 0 0 -2.7205 1.4894 1.4661 H 0 0 -4.1105 0.5133 1.9992 H 0 0 -6.5621 1.4999 2.3491 H 0 0 -7.7302 1.0787 -1.3316 H 0 0 -5.5662 -1.5021 -2.0045 H 0 0 -1.9797 -3.4382 -1.0193 H 0 0 -0.3324 -4.1015 -0.8980 H 0 0 -1.6637 -4.8530 0.0136 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 3 9 1 0 3 4 2 0 4 5 1 0 4 6 1 0 5 41 1 0 6 7 2 0 6 42 1 0 7 34 1 0 7 8 1 0 8 36 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 37 2 0 12 36 1 0 12 13 2 0 13 14 1 0 13 43 1 0 14 15 1 0 14 29 2 0 15 16 1 0 16 17 1 0 16 26 1 0 16 18 1 0 18 19 1 0 18 44 1 0 18 45 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 22 46 1 0 23 24 1 0 23 25 1 0 23 26 1 0 25 47 1 0 26 27 1 0 26 28 1 0 28 48 1 0 29 30 1 0 29 32 1 0 30 31 1 0 31 49 1 0 31 50 1 0 31 51 1 0 32 33 1 0 32 36 2 0 33 34 1 0 34 35 2 0 M END > Phyto_00300 > 3,3'-Di-O-methylellagic acid 4'-xylopyranoside $$$$ Phyto_00301 SciTegic07211614013D 72 77 0 0 0 0 999 V2000 -7.2686 2.1195 0.7924 C 0 0 -6.3579 0.8904 0.7624 C 0 0 2 0 0 0 -6.9251 0.0094 1.0626 H 0 0 -5.1856 1.0986 1.7262 C 0 0 -4.2473 -0.1101 1.6387 C 0 0 -3.8033 -0.2994 0.1919 C 0 0 2 0 0 0 -2.9009 -1.5417 0.0732 C 0 0 2 0 0 0 -2.4170 -1.7545 1.0265 H 0 0 -1.8530 -1.1462 -0.9884 C 0 0 1 0 0 0 -1.8455 -1.8171 -1.8474 H 0 0 -2.2327 0.3233 -1.3600 C 0 0 1 0 0 0 -2.7937 0.3782 -2.2929 H 0 0 -2.9832 0.8053 -0.2264 O 0 0 -0.9011 1.1082 -1.4378 C 0 0 0.1937 0.0674 -1.2334 C 0 0 2 0 0 0 0.4480 -0.3899 -2.1895 H 0 0 -0.4822 -0.9911 -0.3230 C 0 0 2 0 0 0 0.4028 -2.2234 -0.3252 C 0 0 1.7498 -1.8335 0.3016 C 0 0 2.4019 -0.6695 -0.4394 C 0 0 1 0 0 0 2.6456 -0.9996 -1.4493 H 0 0 1.4580 0.5369 -0.5402 C 0 0 1 0 0 0 1.2242 0.9176 0.4540 H 0 0 2.1418 1.6106 -1.3939 C 0 0 3.4933 1.9316 -0.8197 C 0 0 4.1678 1.0961 -0.0860 C 0 0 3.6933 -0.2839 0.2612 C 0 0 2 0 0 0 4.7961 -1.2885 -0.0867 C 0 0 6.0919 -0.8873 0.6201 C 0 0 6.5547 0.4699 0.0876 C 0 0 1 0 0 0 6.6605 0.4186 -0.9960 H 0 0 5.5191 1.5387 0.4498 C 0 0 7.8134 0.8078 0.6739 O 0 0 3.4543 -0.3419 1.7713 C 0 0 -0.6362 -0.4555 1.1019 C 0 0 -3.7121 -2.7501 -0.3988 C 0 0 -4.9292 -0.4317 -0.6692 O 0 0 -5.8149 0.6907 -0.6551 C 0 0 -8.0998 1.9727 0.1027 H 0 0 -6.7002 3.0003 0.4940 H 0 0 -7.6547 2.2610 1.8018 H 0 0 -4.6426 2.0025 1.4503 H 0 0 -5.5630 1.1944 2.7443 H 0 0 -4.7719 -1.0032 1.9782 H 0 0 -3.3739 0.0603 2.2681 H 0 0 -0.7968 1.5788 -2.4155 H 0 0 -0.8593 1.8600 -0.6497 H 0 0 0.5529 -2.5491 -1.3545 H 0 0 -0.0579 -3.0240 0.2535 H 0 0 2.4185 -2.6938 0.2708 H 0 0 1.5874 -1.5470 1.3407 H 0 0 2.2785 1.2364 -2.4085 H 0 0 1.5218 2.5069 -1.4165 H 0 0 3.9152 2.9077 -1.0084 H 0 0 4.5021 -2.2823 0.2510 H 0 0 4.9486 -1.3015 -1.1659 H 0 0 6.8598 -1.6353 0.4228 H 0 0 5.9222 -0.8166 1.6945 H 0 0 5.7997 2.4901 -0.0022 H 0 0 5.4667 1.6481 1.5330 H 0 0 8.1676 1.6588 0.3816 H 0 0 3.1623 -1.3532 2.0544 H 0 0 4.3702 -0.0681 2.2949 H 0 0 2.6600 0.3544 2.0404 H 0 0 -1.0989 -1.2179 1.7285 H 0 0 0.3452 -0.2021 1.5028 H 0 0 -1.2646 0.4350 1.0893 H 0 0 -4.1704 -2.5261 -1.3621 H 0 0 -3.0532 -3.6123 -0.5017 H 0 0 -4.4905 -2.9727 0.3310 H 0 0 -6.6434 0.5088 -1.3397 H 0 0 -5.2745 1.5844 -0.9669 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 3 1 0 2 38 1 0 2 4 1 0 4 5 1 0 4 42 1 0 4 43 1 0 5 6 1 0 5 44 1 0 5 45 1 0 6 13 1 0 6 7 1 0 6 37 1 0 7 8 1 0 7 9 1 0 7 36 1 0 9 10 1 0 9 17 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 14 46 1 0 14 47 1 0 15 16 1 0 15 22 1 0 15 17 1 0 17 18 1 0 17 35 1 0 18 19 1 0 18 48 1 0 18 49 1 0 19 20 1 0 19 50 1 0 19 51 1 0 20 21 1 0 20 27 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 52 1 0 24 53 1 0 25 26 2 0 25 54 1 0 26 32 1 0 26 27 1 0 27 28 1 0 27 34 1 0 28 29 1 0 28 55 1 0 28 56 1 0 29 30 1 0 29 57 1 0 29 58 1 0 30 31 1 0 30 32 1 0 30 33 1 0 32 59 1 0 32 60 1 0 33 61 1 0 34 62 1 0 34 63 1 0 34 64 1 0 35 65 1 0 35 66 1 0 35 67 1 0 36 68 1 0 36 69 1 0 36 70 1 0 37 38 1 0 38 71 1 0 38 72 1 0 M END > Phyto_00301 > Diosgenin $$$$ Phyto_00302 SciTegic07211614013D 34 36 0 0 0 0 999 V2000 -6.5071 -0.9233 0.0030 C 0 0 -5.7173 0.2676 0.0028 O 0 0 -4.3677 0.1125 0.0055 C 0 0 -3.5391 1.2333 0.0054 C 0 0 -2.1663 1.0776 0.0077 C 0 0 -1.6118 -0.2054 0.0102 C 0 0 -2.4487 -1.3246 0.0049 C 0 0 -3.8171 -1.1617 0.0079 C 0 0 -0.1469 -0.3776 0.0121 C 0 0 0.3635 -1.6384 0.0145 C 0 0 1.7664 -1.8233 0.0103 C 0 0 2.2588 -2.9400 0.0128 O 0 0 2.6091 -0.6155 0.0035 C 0 0 4.0065 -0.7040 -0.0015 C 0 0 4.7622 0.4541 -0.0080 C 0 0 4.1371 1.6960 -0.0100 C 0 0 2.7538 1.7909 -0.0050 C 0 0 1.9796 0.6414 0.0015 C 0 0 0.6317 0.7161 0.0060 O 0 0 4.8884 2.8267 -0.0173 O 0 0 4.6147 -1.9172 0.0005 O 0 0 -4.0819 2.4803 0.0035 O 0 0 -6.2781 -1.5114 -0.8857 H 0 0 -6.2814 -1.5088 0.8943 H 0 0 -7.5644 -0.6581 0.0007 H 0 0 -1.5232 1.9452 0.0080 H 0 0 -2.0229 -2.3172 0.0023 H 0 0 -4.4627 -2.0275 0.0076 H 0 0 -0.2975 -2.4925 0.0192 H 0 0 5.8405 0.3938 -0.0120 H 0 0 2.2793 2.7611 -0.0066 H 0 0 5.1094 3.1577 0.8640 H 0 0 4.7876 -2.2720 -0.8823 H 0 0 -4.2375 2.8401 -0.8805 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 22 1 0 5 6 2 0 5 26 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 27 1 0 8 28 1 0 9 19 1 0 9 10 2 0 10 11 1 0 10 29 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 2 0 15 30 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 31 1 0 18 19 1 0 20 32 1 0 21 33 1 0 22 34 1 0 M END > Phyto_00302 > Diosmetin $$$$ Phyto_00303 SciTegic07211614013D 75 79 0 0 0 0 999 V2000 7.5547 -2.2986 -0.0505 C 0 0 6.0387 -2.1339 0.0739 C 0 0 1 0 0 0 5.7075 -1.3194 -0.5703 H 0 0 5.3476 -3.4328 -0.3488 C 0 0 1 0 0 0 5.7096 -4.2555 0.2678 H 0 0 3.8346 -3.2804 -0.1644 C 0 0 2 0 0 0 3.4652 -2.4908 -0.8187 H 0 0 3.5434 -2.9151 1.2944 C 0 0 2 0 0 0 2.4735 -2.7506 1.4221 H 0 0 4.3042 -1.6362 1.6537 C 0 0 1 0 0 0 4.1347 -1.3950 2.7031 H 0 0 5.7015 -1.8360 1.4303 O 0 0 3.8401 -0.5598 0.8364 O 0 0 4.4079 0.7088 1.1685 C 0 0 3.8425 1.7808 0.2347 C 0 0 2 0 0 0 4.0115 1.4865 -0.8011 H 0 0 4.5416 3.1153 0.5068 C 0 0 2 0 0 0 4.4082 3.3897 1.5533 H 0 0 3.9287 4.1960 -0.3892 C 0 0 1 0 0 0 4.1077 3.9471 -1.4352 H 0 0 2.4210 4.2657 -0.1279 C 0 0 2 0 0 0 2.2438 4.5649 0.9052 H 0 0 1.8037 2.8868 -0.3755 C 0 0 1 0 0 0 1.9457 2.6071 -1.4194 H 0 0 2.4397 1.9235 0.4670 O 0 0 0.4064 2.9301 -0.0796 O 0 0 -0.3151 1.8116 -0.3468 C 0 0 0.3166 0.6983 -0.8895 C 0 0 -0.4078 -0.4482 -1.1602 C 0 0 -1.7823 -0.4742 -0.8944 C 0 0 -2.4196 0.6548 -0.3510 C 0 0 -1.6759 1.7926 -0.0811 C 0 0 -3.7453 0.6196 -0.0989 O 0 0 -4.4942 -0.4662 -0.3492 C 0 0 -3.9739 -1.6081 -0.8739 C 0 0 -2.5925 -1.6720 -1.1736 C 0 0 -2.0920 -2.6802 -1.6455 O 0 0 -5.9366 -0.4187 -0.0439 C 0 0 -6.5007 0.7407 0.4955 C 0 0 -7.8522 0.7800 0.7791 C 0 0 -8.6500 -0.3349 0.5273 C 0 0 -8.0898 -1.4866 -0.0080 C 0 0 -6.7434 -1.5310 -0.2988 C 0 0 -9.9788 -0.2944 0.8068 O 0 0 -10.7374 -1.4720 0.5241 C 0 0 -8.4043 1.9065 1.3044 O 0 0 0.2077 -1.5378 -1.6852 O 0 0 1.8270 5.2202 -1.0101 O 0 0 4.5247 5.4598 -0.0898 O 0 0 5.9359 2.9912 0.2197 O 0 0 3.9692 -3.9797 2.1474 O 0 0 3.1870 -4.5122 -0.4890 O 0 0 5.6365 -3.7024 -1.7221 O 0 0 7.8857 -3.1134 0.5934 H 0 0 7.8118 -2.5258 -1.0851 H 0 0 8.0467 -1.3741 0.2515 H 0 0 4.1607 0.9587 2.2003 H 0 0 5.4910 0.6629 1.0553 H 0 0 1.3762 0.7275 -1.0962 H 0 0 -2.1565 2.6652 0.3361 H 0 0 -4.6108 -2.4601 -1.0608 H 0 0 -5.8815 1.6040 0.6898 H 0 0 -8.7114 -2.3484 -0.2013 H 0 0 -6.3110 -2.4268 -0.7194 H 0 0 -10.6686 -1.7019 -0.5391 H 0 0 -10.3416 -2.3067 1.1027 H 0 0 -11.7804 -1.3055 0.7932 H 0 0 -8.7262 2.5327 0.6416 H 0 0 0.2229 -1.5533 -2.6520 H 0 0 0.8712 5.3163 -0.8996 H 0 0 4.1828 6.1917 -0.6214 H 0 0 6.4421 3.8013 0.3702 H 0 0 3.8192 -3.8138 3.0882 H 0 0 2.2249 -4.4877 -0.3942 H 0 0 6.5788 -3.8060 -1.9128 H 0 0 1 2 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 53 1 0 6 7 1 0 6 8 1 0 6 52 1 0 8 9 1 0 8 10 1 0 8 51 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 57 1 0 14 58 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 50 1 0 19 20 1 0 19 21 1 0 19 49 1 0 21 22 1 0 21 23 1 0 21 48 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 32 1 0 27 28 2 0 28 29 1 0 28 59 1 0 29 30 2 0 29 47 1 0 30 36 1 0 30 31 1 0 31 32 2 0 31 33 1 0 32 60 1 0 33 34 1 0 34 35 2 0 34 38 1 0 35 36 1 0 35 61 1 0 36 37 2 0 38 43 1 0 38 39 2 0 39 40 1 0 39 62 1 0 40 41 2 0 40 46 1 0 41 42 1 0 41 44 1 0 42 43 2 0 42 63 1 0 43 64 1 0 44 45 1 0 45 65 1 0 45 66 1 0 45 67 1 0 46 68 1 0 47 69 1 0 48 70 1 0 49 71 1 0 50 72 1 0 51 73 1 0 52 74 1 0 53 75 1 0 M END > Phyto_00303 > Diosmin $$$$ Phyto_00304 SciTegic07211614013D 87 87 0 0 0 0 999 V2000 -20.0411 -0.7960 -0.0120 C 0 0 -18.8210 0.1271 0.0017 C 0 0 -17.5439 -0.7153 -0.0108 C 0 0 -16.3239 0.2078 0.0029 C 0 0 -15.0468 -0.6347 -0.0095 C 0 0 -13.8267 0.2885 0.0042 C 0 0 -12.5496 -0.5540 -0.0082 C 0 0 -11.3295 0.3691 0.0054 C 0 0 -10.0524 -0.4733 -0.0070 C 0 0 -8.8323 0.4498 0.0067 C 0 0 -7.5552 -0.3927 -0.0057 C 0 0 -6.3352 0.5305 0.0079 C 0 0 -5.0580 -0.3120 -0.0045 C 0 0 -3.8380 0.6111 0.0092 C 0 0 -2.5609 -0.2313 -0.0032 C 0 0 -1.3408 0.6918 0.0105 C 0 0 -0.0637 -0.1507 -0.0019 C 0 0 1.1564 0.7725 0.0117 C 0 0 2.4335 -0.0700 -0.0007 C 0 0 3.6535 0.8531 0.0130 C 0 0 4.9307 0.0107 0.0006 C 0 0 6.1507 0.9338 0.0142 C 0 0 7.3435 0.1470 0.0027 O 0 0 8.5169 0.8131 0.0125 C 0 0 8.5257 2.0294 0.0305 O 0 0 9.7396 0.0954 0.0020 C 0 0 10.9144 0.7624 0.0118 C 0 0 12.1818 0.0185 0.0009 C 0 0 13.4003 0.7075 0.0111 C 0 0 14.5877 0.0029 0.0003 C 0 0 14.5716 -1.3913 -0.0208 C 0 0 13.3633 -2.0757 -0.0363 C 0 0 12.1740 -1.3811 -0.0202 C 0 0 15.7411 -2.0818 -0.0319 O 0 0 15.7734 0.6689 0.0106 O 0 0 -20.0208 -1.4118 -0.9112 H 0 0 -20.0208 -1.4381 0.8686 H 0 0 -20.9509 -0.1958 -0.0032 H 0 0 -18.8414 0.7429 0.9008 H 0 0 -18.8413 0.7692 -0.8789 H 0 0 -17.5236 -1.3311 -0.9099 H 0 0 -17.5236 -1.3574 0.8698 H 0 0 -16.3442 0.8236 0.9021 H 0 0 -16.3442 0.8498 -0.8777 H 0 0 -15.0264 -1.2504 -0.9087 H 0 0 -15.0265 -1.2767 0.8711 H 0 0 -13.8470 0.9042 0.9033 H 0 0 -13.8470 0.9305 -0.8764 H 0 0 -12.5292 -1.1698 -0.9074 H 0 0 -12.5293 -1.1961 0.8724 H 0 0 -11.3499 0.9849 0.9046 H 0 0 -11.3498 1.0112 -0.8752 H 0 0 -10.0321 -1.0891 -0.9061 H 0 0 -10.0321 -1.1154 0.8736 H 0 0 -8.8527 1.0656 0.9059 H 0 0 -8.8526 1.0919 -0.8739 H 0 0 -7.5349 -1.0084 -0.9049 H 0 0 -7.5349 -1.0347 0.8749 H 0 0 -6.3555 1.1462 0.9071 H 0 0 -6.3555 1.1725 -0.8726 H 0 0 -5.0377 -0.9278 -0.9036 H 0 0 -5.0378 -0.9541 0.8761 H 0 0 -3.8583 1.2269 0.9084 H 0 0 -3.8583 1.2532 -0.8714 H 0 0 -2.5405 -0.8471 -0.9024 H 0 0 -2.5406 -0.8734 0.8774 H 0 0 -1.3612 1.3076 0.9096 H 0 0 -1.3611 1.3339 -0.8701 H 0 0 -0.0434 -0.7664 -0.9011 H 0 0 -0.0434 -0.7927 0.8787 H 0 0 1.1360 1.3882 0.9109 H 0 0 1.1361 1.4145 -0.8689 H 0 0 2.4538 -0.6858 -0.8999 H 0 0 2.4538 -0.7120 0.8799 H 0 0 3.6332 1.4689 0.9122 H 0 0 3.6332 1.4952 -0.8676 H 0 0 4.9510 -0.6051 -0.8986 H 0 0 4.9510 -0.6314 0.8812 H 0 0 6.1304 1.5496 0.9134 H 0 0 6.1304 1.5759 -0.8664 H 0 0 9.7318 -0.9844 -0.0140 H 0 0 10.9222 1.8422 0.0278 H 0 0 13.4115 1.7873 0.0278 H 0 0 13.3562 -3.1554 -0.0571 H 0 0 11.2359 -1.9160 -0.0282 H 0 0 16.0802 -2.2952 0.8482 H 0 0 16.1165 0.8749 -0.8697 H 0 0 1 2 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 3 1 0 2 39 1 0 2 40 1 0 3 4 1 0 3 41 1 0 3 42 1 0 4 5 1 0 4 43 1 0 4 44 1 0 5 6 1 0 5 45 1 0 5 46 1 0 6 7 1 0 6 47 1 0 6 48 1 0 7 8 1 0 7 49 1 0 7 50 1 0 8 9 1 0 8 51 1 0 8 52 1 0 9 10 1 0 9 53 1 0 9 54 1 0 10 11 1 0 10 55 1 0 10 56 1 0 11 12 1 0 11 57 1 0 11 58 1 0 12 13 1 0 12 59 1 0 12 60 1 0 13 14 1 0 13 61 1 0 13 62 1 0 14 15 1 0 14 63 1 0 14 64 1 0 15 16 1 0 15 65 1 0 15 66 1 0 16 17 1 0 16 67 1 0 16 68 1 0 17 18 1 0 17 69 1 0 17 70 1 0 18 19 1 0 18 71 1 0 18 72 1 0 19 20 1 0 19 73 1 0 19 74 1 0 20 21 1 0 20 75 1 0 20 76 1 0 21 22 1 0 21 77 1 0 21 78 1 0 22 23 1 0 22 79 1 0 22 80 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 26 81 1 0 27 28 1 0 27 82 1 0 28 33 1 0 28 29 2 0 29 30 1 0 29 83 1 0 30 31 2 0 30 35 1 0 31 32 1 0 31 34 1 0 32 33 2 0 32 84 1 0 33 85 1 0 34 86 1 0 35 87 1 0 M END > Phyto_00304 > trans-Docosyl caffeate $$$$ Phyto_00305 SciTegic07211614013D 43 42 0 0 0 0 999 V2000 5.7486 3.5186 0.5352 C 0 0 6.3319 2.2327 0.0087 C 0 0 5.6649 1.0926 0.1527 C 0 0 6.2343 -0.1628 -0.3613 C 0 0 5.5239 -1.2845 -0.3103 C 0 0 4.1776 -1.2936 0.3668 C 0 0 3.1238 -1.8360 -0.6008 C 0 0 1.7775 -1.8451 0.0763 C 0 0 0.7431 -1.2191 -0.4875 C 0 0 -0.5643 -1.2280 0.1700 C 0 0 -1.6125 -0.5937 -0.4013 C 0 0 -2.9191 -0.6026 0.2559 C 0 0 -3.9642 0.0298 -0.3137 N 0 0 -5.2730 0.0209 0.3445 C 0 0 -6.2761 0.8044 -0.5045 C 0 0 -7.6693 0.6908 0.1177 C 0 0 -5.8598 2.2757 -0.5577 C 0 0 -3.0627 -1.1810 1.3172 O 0 0 4.7923 3.7098 0.0485 H 0 0 5.5984 3.4355 1.6116 H 0 0 6.4334 4.3405 0.3263 H 0 0 7.2922 2.2378 -0.4856 H 0 0 4.7046 1.0875 0.6470 H 0 0 7.2298 -0.1726 -0.7800 H 0 0 5.9093 -2.1886 -0.7580 H 0 0 4.2201 -1.9291 1.2513 H 0 0 3.9121 -0.2782 0.6613 H 0 0 3.0813 -1.2005 -1.4853 H 0 0 3.3893 -2.8513 -0.8952 H 0 0 1.6501 -2.3583 1.0180 H 0 0 0.8705 -0.7059 -1.4291 H 0 0 -0.6917 -1.7412 1.1117 H 0 0 -1.4851 -0.0805 -1.3429 H 0 0 -3.8498 0.4908 -1.1594 H 0 0 -5.6165 -1.0074 0.4562 H 0 0 -5.1885 0.4846 1.3274 H 0 0 -6.2949 0.3953 -1.5146 H 0 0 -7.6505 1.0999 1.1279 H 0 0 -8.3839 1.2490 -0.4871 H 0 0 -7.9659 -0.3574 0.1557 H 0 0 -4.8673 2.3567 -1.0010 H 0 0 -6.5744 2.8339 -1.1625 H 0 0 -5.8410 2.6848 0.4524 H 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 24 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 2 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 2 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 18 2 0 13 14 1 0 13 34 1 0 14 15 1 0 14 35 1 0 14 36 1 0 15 16 1 0 15 17 1 0 15 37 1 0 16 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 17 43 1 0 M END > Phyto_00305 > Dodeca 2E,4E,8Z,10E-tetraenoic acid isobutylamide $$$$ Phyto_00306 SciTegic07211614013D 26 25 0 0 0 0 999 V2000 3.0763 0.6133 -0.3179 C 0 0 1.8917 -0.3354 -0.1238 C 0 0 2 0 0 0 1.8853 -1.0767 -0.9228 H 0 0 0.5874 0.4636 -0.1589 C 0 0 1 0 0 0 0.4520 0.8948 -1.1507 H 0 0 -0.5874 -0.4636 0.1589 C 0 0 1 0 0 0 -0.4520 -0.8948 1.1507 H 0 0 -1.8917 0.3354 0.1238 C 0 0 2 0 0 0 -1.8853 1.0767 0.9228 H 0 0 -3.0763 -0.6133 0.3179 C 0 0 -4.2848 0.1446 0.4017 O 0 0 -2.0121 0.9957 -1.1377 O 0 0 -0.6439 -1.5106 -0.8121 O 0 0 0.6439 1.5106 0.8121 O 0 0 2.0121 -0.9957 1.1377 O 0 0 4.2848 -0.1446 -0.4017 O 0 0 2.9395 1.1819 -1.2377 H 0 0 3.1352 1.2987 0.5276 H 0 0 -3.1352 -1.2987 -0.5276 H 0 0 -2.9395 -1.1819 1.2377 H 0 0 -5.0788 -0.3934 0.5253 H 0 0 -2.0244 0.3959 -1.8961 H 0 0 -0.7635 -1.1993 -1.7197 H 0 0 0.7635 1.1993 1.7197 H 0 0 2.0244 -0.3959 1.8961 H 0 0 5.0788 0.3934 -0.5253 H 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 2 4 1 0 2 15 1 0 4 5 1 0 4 6 1 0 4 14 1 0 6 7 1 0 6 8 1 0 6 13 1 0 8 9 1 0 8 10 1 0 8 12 1 0 10 11 1 0 10 19 1 0 10 20 1 0 11 21 1 0 12 22 1 0 13 23 1 0 14 24 1 0 15 25 1 0 16 26 1 0 M END > Phyto_00306 > Dulcitol $$$$ Phyto_00307 SciTegic07211614013D 78 81 0 0 0 0 999 V2000 0.3304 -0.1656 1.1125 C 0 0 0.2192 0.1728 -0.3754 C 0 0 2 0 0 0 -0.3936 1.5455 -0.5369 C 0 0 -1.6614 1.5825 0.3312 C 0 0 -2.6607 0.4949 -0.0599 C 0 0 1 0 0 0 -3.0838 0.7782 -1.0237 H 0 0 -1.9939 -0.8405 -0.2516 C 0 0 -2.4668 -1.9810 0.2374 C 0 0 -3.7160 -1.9879 1.0070 C 0 0 -3.9950 -2.8973 1.7601 O 0 0 -4.6397 -0.8031 0.8150 C 0 0 1 0 0 0 -5.4245 -0.8074 1.5714 H 0 0 -3.8018 0.4682 0.9416 C 0 0 2 0 0 0 -4.7020 1.6898 0.7357 C 0 0 -5.3262 1.6297 -0.6600 C 0 0 1 0 0 0 -4.5364 1.6284 -1.4112 H 0 0 -6.1591 0.3535 -0.7942 C 0 0 1 0 0 0 -6.6004 0.3109 -1.7900 H 0 0 -5.2616 -0.8679 -0.5815 C 0 0 -7.1978 0.3577 0.1871 O 0 0 -6.1664 2.7691 -0.8547 O 0 0 -3.2039 0.5274 2.3487 C 0 0 -0.7333 -0.8418 -1.0678 C 0 0 2 0 0 0 0.1088 -2.1188 -1.0273 C 0 0 1.5263 -1.6063 -1.4093 C 0 0 1.5594 -0.0999 -1.0410 C 0 0 2 0 0 0 1.6665 0.5074 -1.9397 H 0 0 2.7044 0.1840 -0.0666 C 0 0 2 0 0 0 2.5939 1.6217 0.4451 C 0 0 4.0427 -0.0003 -0.7847 C 0 0 1 0 0 0 4.1018 0.6903 -1.6259 H 0 0 5.1877 0.2837 0.1896 C 0 0 6.5210 0.2215 -0.5582 C 0 0 7.6660 0.5055 0.4162 C 0 0 7.6577 -0.5415 1.5318 C 0 0 8.9993 0.4433 -0.3316 C 0 0 7.4977 1.8066 0.9827 O 0 0 4.1459 -1.3430 -1.2626 O 0 0 2.6269 -0.7214 1.0363 O 0 0 -1.0067 -0.4413 -2.4120 O 0 0 -0.6490 -0.0692 1.5812 H 0 0 0.6887 -1.1886 1.2267 H 0 0 1.0306 0.5201 1.5898 H 0 0 -0.6540 1.7150 -1.5817 H 0 0 0.3092 2.3076 -0.2002 H 0 0 -2.1375 2.5567 0.2205 H 0 0 -1.3782 1.4440 1.3746 H 0 0 -1.9318 -2.9039 0.0683 H 0 0 -4.1084 2.5991 0.8299 H 0 0 -5.4914 1.6912 1.4874 H 0 0 -4.4709 -0.8733 -1.3318 H 0 0 -5.8564 -1.7767 -0.6729 H 0 0 -7.8062 1.1057 0.1126 H 0 0 -6.5955 2.7980 -1.7208 H 0 0 -2.4677 -0.2680 2.4645 H 0 0 -2.7217 1.4934 2.4982 H 0 0 -3.9965 0.3990 3.0859 H 0 0 0.1104 -2.5490 -0.0257 H 0 0 -0.2528 -2.8434 -1.7568 H 0 0 2.2849 -2.1468 -0.8432 H 0 0 1.6953 -1.7349 -2.4784 H 0 0 1.5876 1.7953 0.8263 H 0 0 3.3176 1.7793 1.2448 H 0 0 2.7978 2.3146 -0.3712 H 0 0 5.0594 1.2761 0.6218 H 0 0 5.1818 -0.4622 0.9845 H 0 0 6.6494 -0.7709 -0.9903 H 0 0 6.5269 0.9674 -1.3530 H 0 0 7.7860 -1.5339 1.0997 H 0 0 8.4734 -0.3392 2.2260 H 0 0 6.7078 -0.4972 2.0646 H 0 0 9.0052 1.1892 -1.1264 H 0 0 9.8150 0.6456 0.3625 H 0 0 9.1276 -0.5491 -0.7637 H 0 0 7.4933 2.5215 0.3316 H 0 0 4.1010 -2.0128 -0.5666 H 0 0 2.6902 -1.6531 0.7854 H 0 0 -1.5968 -1.0410 -2.8888 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 23 1 0 2 26 1 0 2 3 1 0 3 4 1 0 3 44 1 0 3 45 1 0 4 5 1 0 4 46 1 0 4 47 1 0 5 6 1 0 5 13 1 0 5 7 1 0 7 8 2 0 7 23 1 0 8 9 1 0 8 48 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 19 1 0 11 13 1 0 13 14 1 0 13 22 1 0 14 15 1 0 14 49 1 0 14 50 1 0 15 16 1 0 15 17 1 0 15 21 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 51 1 0 19 52 1 0 20 53 1 0 21 54 1 0 22 55 1 0 22 56 1 0 22 57 1 0 23 24 1 0 23 40 1 0 24 25 1 0 24 58 1 0 24 59 1 0 25 26 1 0 25 60 1 0 25 61 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 28 39 1 0 29 62 1 0 29 63 1 0 29 64 1 0 30 31 1 0 30 32 1 0 30 38 1 0 32 33 1 0 32 65 1 0 32 66 1 0 33 34 1 0 33 67 1 0 33 68 1 0 34 35 1 0 34 36 1 0 34 37 1 0 35 69 1 0 35 70 1 0 35 71 1 0 36 72 1 0 36 73 1 0 36 74 1 0 37 75 1 0 38 76 1 0 39 77 1 0 40 78 1 0 M END > Phyto_00307 > beta-Ecdysone $$$$ Phyto_00308 SciTegic07211614013D 59 60 0 0 0 0 999 V2000 3.8228 4.2085 0.6462 C 0 0 2.9005 3.8448 -0.4887 C 0 0 2.6191 2.5674 -0.7342 C 0 0 1.6968 2.2037 -1.8691 C 0 0 3.2076 1.5116 0.1015 C 0 0 3.9514 1.8050 1.0168 O 0 0 2.9225 0.2178 -0.1471 O 0 0 3.5393 -0.7713 0.7186 C 0 0 2 0 0 0 3.7278 -0.3429 1.7031 H 0 0 4.8545 -1.2745 0.0986 C 0 0 4.6630 -2.7930 -0.1026 C 0 0 3.2126 -3.0422 -0.0566 N 0 0 2.6310 -2.0074 0.8432 C 0 0 2 0 0 0 2.5420 -2.3626 1.8698 H 0 0 1.2821 -1.6853 0.2367 C 0 0 1.2583 -2.0854 -1.0103 C 0 0 2.5836 -2.7247 -1.3582 C 0 0 0.1453 -1.0042 0.9543 C 0 0 -0.9812 -0.8605 0.0496 O 0 0 -2.0829 -0.2687 0.5374 C 0 0 -2.1051 0.1164 1.6824 O 0 0 -3.2920 -0.0847 -0.3431 C 0 0 1 0 0 0 -4.1454 -1.3541 -0.3094 C 0 0 2 0 0 0 -3.5941 -2.1749 -0.7680 H 0 0 -5.4437 -1.1165 -1.0832 C 0 0 -4.4528 -1.6855 1.0463 O 0 0 -4.1178 1.0987 0.1653 C 0 0 -4.7123 0.7557 1.5327 C 0 0 -3.2187 2.3300 0.2944 C 0 0 -5.1734 1.3744 -0.7575 O 0 0 -2.8701 0.1701 -1.6844 O 0 0 4.7984 3.7506 0.4827 H 0 0 3.9331 5.2919 0.6919 H 0 0 3.4041 3.8460 1.5851 H 0 0 2.4680 4.6207 -1.1029 H 0 0 0.6694 2.1711 -1.5063 H 0 0 1.7798 2.9508 -2.6585 H 0 0 1.9740 1.2261 -2.2636 H 0 0 5.0313 -0.7842 -0.8587 H 0 0 5.6868 -1.0865 0.7769 H 0 0 5.1626 -3.3475 0.6918 H 0 0 5.0621 -3.0887 -1.0729 H 0 0 0.4223 -1.9753 -1.6851 H 0 0 2.4243 -3.6365 -1.9339 H 0 0 3.2044 -2.0268 -1.9200 H 0 0 0.4674 -0.0195 1.2929 H 0 0 -0.1533 -1.6043 1.8139 H 0 0 -5.2111 -0.7053 -2.0656 H 0 0 -6.0705 -0.4137 -0.5343 H 0 0 -5.9745 -2.0612 -1.2012 H 0 0 -4.9929 -2.4817 1.1438 H 0 0 -3.9161 0.4371 2.2055 H 0 0 -5.2062 1.6355 1.9452 H 0 0 -5.4382 -0.0498 1.4216 H 0 0 -2.8609 2.6236 -0.6924 H 0 0 -3.7866 3.1500 0.7339 H 0 0 -2.3682 2.0934 0.9338 H 0 0 -4.8731 1.5313 -1.6632 H 0 0 -2.3235 0.9620 -1.7811 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 2 0 2 35 1 0 3 4 1 0 3 5 1 0 4 36 1 0 4 37 1 0 4 38 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 8 10 1 0 10 11 1 0 10 39 1 0 10 40 1 0 11 12 1 0 11 41 1 0 11 42 1 0 12 17 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 43 1 0 17 44 1 0 17 45 1 0 18 19 1 0 18 46 1 0 18 47 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 27 1 0 22 31 1 0 23 24 1 0 23 25 1 0 23 26 1 0 25 48 1 0 25 49 1 0 25 50 1 0 26 51 1 0 27 28 1 0 27 29 1 0 27 30 1 0 28 52 1 0 28 53 1 0 28 54 1 0 29 55 1 0 29 56 1 0 29 57 1 0 30 58 1 0 31 59 1 0 M END > Phyto_00308 > Echimidine $$$$ Phyto_00309 SciTegic07211614013D 81 84 0 0 0 0 999 V2000 6.9977 -0.0145 -2.6855 C 0 0 7.6287 -0.1016 -1.3198 C 0 0 6.9185 0.1654 -0.2518 C 0 0 5.5064 0.6721 -0.3934 C 0 0 4.5535 -0.2550 0.3639 C 0 0 3.1198 0.2595 0.2202 C 0 0 1 0 0 0 2.8756 0.3643 -0.8369 H 0 0 2.1539 -0.7334 0.8709 C 0 0 2 0 0 0 2.4170 -0.8910 1.9129 H 0 0 2.1548 -2.0727 0.0899 C 0 0 0.6709 -2.3898 -0.2484 C 0 0 -0.0995 -1.5319 0.7612 C 0 0 1 0 0 0 0.7163 -0.2206 0.7496 C 0 0 1 0 0 0 0.2040 0.6481 1.8744 C 0 0 -1.2708 0.9533 1.6289 C 0 0 -2.0344 -0.0924 0.8572 C 0 0 -1.5282 -1.2214 0.4313 C 0 0 -2.2736 -2.2510 -0.3762 C 0 0 -3.7758 -1.9849 -0.4509 C 0 0 -3.9639 -0.4804 -0.6466 C 0 0 2 0 0 0 -3.2477 -0.1872 -1.4552 H 0 0 -3.5016 0.2341 0.6057 C 0 0 2 0 0 0 -3.6702 1.7440 0.4542 C 0 0 -5.1327 2.0642 0.1431 C 0 0 -5.5544 1.4044 -1.1624 C 0 0 2 0 0 0 -6.6189 1.6067 -1.3344 H 0 0 -5.3432 -0.1102 -1.1443 C 0 0 -5.4738 -0.5948 -2.6090 C 0 0 -6.4589 -0.7846 -0.3462 C 0 0 -4.8105 1.9712 -2.2458 O 0 0 -4.2682 -0.2230 1.8478 C 0 0 0.5701 0.5114 -0.5917 C 0 0 -0.0366 -2.2167 2.1317 C 0 0 2.9964 1.5990 0.8995 C 0 0 2.7046 1.6580 2.0705 O 0 0 3.2105 2.7267 0.2036 O 0 0 9.0768 -0.4957 -1.1825 C 0 0 7.0401 1.0152 -3.0404 H 0 0 7.5387 -0.6599 -3.3775 H 0 0 5.9578 -0.3359 -2.6264 H 0 0 7.3451 0.0223 0.7300 H 0 0 5.2317 0.6927 -1.4480 H 0 0 5.4384 1.6787 0.0194 H 0 0 4.8282 -0.2755 1.4185 H 0 0 4.6214 -1.2615 -0.0489 H 0 0 2.7337 -1.9685 -0.8285 H 0 0 2.5783 -2.8660 0.7059 H 0 0 0.4603 -3.4493 -0.0809 H 0 0 0.4302 -2.1158 -1.2714 H 0 0 0.3467 0.1895 2.8489 H 0 0 0.7625 1.5989 1.8744 H 0 0 -1.7546 1.0893 2.6008 H 0 0 -1.3412 1.9042 1.0952 H 0 0 -1.8722 -2.2612 -1.3914 H 0 0 -2.1163 -3.2344 0.0688 H 0 0 -4.1809 -2.5306 -1.3098 H 0 0 -4.2612 -2.3478 0.4482 H 0 0 -3.0349 2.1018 -0.3574 H 0 0 -3.3803 2.2381 1.3831 H 0 0 -5.2353 3.1529 0.0367 H 0 0 -5.7803 1.7483 0.9560 H 0 0 -5.3389 -1.6758 -2.6475 H 0 0 -6.4624 -0.3383 -2.9898 H 0 0 -4.7122 -0.1116 -3.2209 H 0 0 -6.4665 -0.3923 0.6707 H 0 0 -7.4189 -0.5819 -0.8210 H 0 0 -6.2870 -1.8607 -0.3192 H 0 0 -4.8955 2.9315 -2.3213 H 0 0 -3.8237 0.2274 2.7353 H 0 0 -5.3101 0.0869 1.7661 H 0 0 -4.2172 -1.3089 1.9271 H 0 0 -0.4792 0.7529 -0.7614 H 0 0 1.1556 1.4306 -0.5697 H 0 0 0.9302 -0.1295 -1.3965 H 0 0 -0.4440 -1.5487 2.8906 H 0 0 1.0000 -2.4517 2.3731 H 0 0 -0.6211 -3.1363 2.1055 H 0 0 3.1197 3.5619 0.6823 H 0 0 9.1509 -1.5788 -1.0853 H 0 0 9.6268 -0.1717 -2.0661 H 0 0 9.5000 -0.0216 -0.2970 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 2 0 2 37 1 0 3 4 1 0 3 41 1 0 4 5 1 0 4 42 1 0 4 43 1 0 5 6 1 0 5 44 1 0 5 45 1 0 6 7 1 0 6 8 1 0 6 34 1 0 8 9 1 0 8 13 1 0 8 10 1 0 10 11 1 0 10 46 1 0 10 47 1 0 11 12 1 0 11 48 1 0 11 49 1 0 12 17 1 0 12 13 1 0 12 33 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 50 1 0 14 51 1 0 15 16 1 0 15 52 1 0 15 53 1 0 16 22 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 54 1 0 18 55 1 0 19 20 1 0 19 56 1 0 19 57 1 0 20 21 1 0 20 27 1 0 20 22 1 0 22 23 1 0 22 31 1 0 23 24 1 0 23 58 1 0 23 59 1 0 24 25 1 0 24 60 1 0 24 61 1 0 25 26 1 0 25 27 1 0 25 30 1 0 27 28 1 0 27 29 1 0 28 62 1 0 28 63 1 0 28 64 1 0 29 65 1 0 29 66 1 0 29 67 1 0 30 68 1 0 31 69 1 0 31 70 1 0 31 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 33 75 1 0 33 76 1 0 33 77 1 0 34 35 2 0 34 36 1 0 36 78 1 0 37 79 1 0 37 80 1 0 37 81 1 0 M END > Phyto_00309 > a-Elemolic acid $$$$ Phyto_00310 SciTegic07211614013D 46 51 0 0 0 0 999 V2000 1.1721 -3.0337 0.6670 C 0 0 0.0434 -2.1242 0.9053 N 0 0 -0.9350 -2.7274 1.8242 C 0 0 -1.8758 -1.6294 2.3209 C 0 0 -2.4149 -0.8452 1.1518 C 0 0 -3.5362 -0.0535 1.3493 C 0 0 -4.0626 0.6881 0.3067 C 0 0 -3.4597 0.6377 -0.9478 C 0 0 -2.3421 -0.1548 -1.1392 C 0 0 -1.8197 -0.8984 -0.0911 C 0 0 -0.6069 -1.7522 -0.3551 C 0 0 1 0 0 0 -0.9139 -2.6554 -0.8824 H 0 0 0.3821 -0.9715 -1.2232 C 0 0 1 0 0 0 -0.1288 -0.5538 -2.0907 H 0 0 1.0246 0.1325 -0.4158 C 0 0 2.3776 0.1305 -0.7228 C 0 0 2.6083 -0.9722 -1.7296 C 0 0 2 0 0 0 2.6931 -0.5535 -2.7324 H 0 0 1.4562 -1.8310 -1.6465 O 0 0 3.7916 -1.7023 -1.3998 O 0 0 3.2257 1.0437 -0.1235 C 0 0 2.7122 1.9685 0.7880 C 0 0 1.3598 1.9636 1.0890 C 0 0 0.5188 1.0454 0.4869 C 0 0 3.7355 2.7534 1.2349 O 0 0 4.9450 2.0349 0.9006 C 0 0 4.5693 1.2516 -0.2475 O 0 0 -4.1545 1.4482 -1.7985 O 0 0 -4.9411 2.3087 -0.9535 C 0 0 -5.1357 1.5292 0.2415 O 0 0 0.8347 -3.8838 0.0740 H 0 0 1.9581 -2.5041 0.1286 H 0 0 1.5609 -3.3882 1.6216 H 0 0 -0.4146 -3.1745 2.6712 H 0 0 -1.5086 -3.4909 1.2987 H 0 0 -1.3306 -0.9592 2.9855 H 0 0 -2.7042 -2.0819 2.8659 H 0 0 -4.0013 -0.0153 2.3233 H 0 0 -1.8758 -0.1984 -2.1124 H 0 0 3.9751 -2.4430 -1.9938 H 0 0 0.9618 2.6775 1.7949 H 0 0 -0.5350 1.0431 0.7232 H 0 0 5.2494 1.3876 1.7230 H 0 0 5.7433 2.7315 0.6445 H 0 0 -4.3968 3.2258 -0.7281 H 0 0 -5.8983 2.5357 -1.4229 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 34 1 0 3 35 1 0 4 5 1 0 4 36 1 0 4 37 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 38 1 0 7 30 1 0 7 8 2 0 8 9 1 0 8 28 1 0 9 10 2 0 9 39 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 19 1 0 13 15 1 0 15 24 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 1 0 17 19 1 0 17 20 1 0 20 40 1 0 21 27 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 23 41 1 0 24 42 1 0 25 26 1 0 26 27 1 0 26 43 1 0 26 44 1 0 28 29 1 0 29 30 1 0 29 45 1 0 29 46 1 0 M END > Phyto_00310 > Egenine $$$$ Phyto_00311 SciTegic07211614013D 81 81 0 0 0 0 999 V2000 -18.7295 -0.8118 -0.0122 C 0 0 -17.5132 0.1162 0.0015 C 0 0 -16.2327 -0.7210 -0.0108 C 0 0 -15.0163 0.2070 0.0029 C 0 0 -13.7358 -0.6302 -0.0094 C 0 0 -12.5195 0.2978 0.0043 C 0 0 -11.2390 -0.5394 -0.0080 C 0 0 -10.0227 0.3886 0.0057 C 0 0 -8.7422 -0.4487 -0.0066 C 0 0 -7.5259 0.4794 0.0071 C 0 0 -6.2453 -0.3579 -0.0052 C 0 0 -5.0290 0.5702 0.0086 C 0 0 -3.7485 -0.2671 -0.0037 C 0 0 -2.5322 0.6610 0.0100 C 0 0 -1.2517 -0.1763 -0.0023 C 0 0 -0.0354 0.7518 0.0114 C 0 0 1.2451 -0.0855 -0.0009 C 0 0 2.4615 0.8426 0.0128 C 0 0 3.7420 0.0053 0.0005 C 0 0 4.9583 0.9334 0.0142 C 0 0 6.1543 0.1514 0.0027 O 0 0 7.3250 0.8223 0.0126 C 0 0 7.3288 2.0386 0.0306 O 0 0 8.5505 0.1096 0.0022 C 0 0 9.7226 0.7813 0.0121 C 0 0 10.9930 0.0425 0.0013 C 0 0 12.2087 0.7365 0.0115 C 0 0 13.3990 0.0367 0.0008 C 0 0 13.3885 -1.3575 -0.0202 C 0 0 12.1830 -2.0468 -0.0358 C 0 0 10.9909 -1.3571 -0.0198 C 0 0 14.5608 -2.0434 -0.0312 O 0 0 14.5820 0.7075 0.0112 O 0 0 -18.7066 -1.4538 0.8684 H 0 0 -19.6417 -0.2153 -0.0035 H 0 0 -18.7066 -1.4275 -0.9114 H 0 0 -17.5361 0.7319 0.9006 H 0 0 -17.5360 0.7582 -0.8791 H 0 0 -16.2098 -1.3367 -0.9100 H 0 0 -16.2098 -1.3630 0.8698 H 0 0 -15.0392 0.8227 0.9021 H 0 0 -15.0392 0.8490 -0.8777 H 0 0 -13.7129 -1.2459 -0.9086 H 0 0 -13.7130 -1.2722 0.8712 H 0 0 -12.5424 0.9135 0.9035 H 0 0 -12.5424 0.9398 -0.8763 H 0 0 -11.2161 -1.1552 -0.9071 H 0 0 -11.2162 -1.1814 0.8726 H 0 0 -10.0456 1.0043 0.9049 H 0 0 -10.0455 1.0306 -0.8749 H 0 0 -8.7193 -1.0644 -0.9057 H 0 0 -8.7193 -1.0906 0.8740 H 0 0 -7.5488 1.0951 0.9063 H 0 0 -7.5487 1.1214 -0.8735 H 0 0 -6.2224 -0.9736 -0.9043 H 0 0 -6.2225 -0.9998 0.8755 H 0 0 -5.0519 1.1859 0.9077 H 0 0 -5.0519 1.2122 -0.8721 H 0 0 -3.7256 -0.8828 -0.9029 H 0 0 -3.7257 -0.9090 0.8769 H 0 0 -2.5551 1.2767 0.9091 H 0 0 -2.5550 1.3029 -0.8706 H 0 0 -1.2288 -0.7920 -0.9015 H 0 0 -1.2288 -0.8182 0.8783 H 0 0 -0.0583 1.3675 0.9105 H 0 0 -0.0582 1.3937 -0.8692 H 0 0 1.2680 -0.7012 -0.9001 H 0 0 1.2680 -0.7274 0.8797 H 0 0 2.4386 1.4583 0.9120 H 0 0 2.4386 1.4845 -0.8678 H 0 0 3.7649 -0.6104 -0.8987 H 0 0 3.7648 -0.6366 0.8811 H 0 0 4.9354 1.5491 0.9134 H 0 0 4.9354 1.5753 -0.8664 H 0 0 8.5471 -0.9703 -0.0137 H 0 0 9.7261 1.8611 0.0280 H 0 0 12.2156 1.8163 0.0282 H 0 0 12.1803 -3.1266 -0.0565 H 0 0 10.0549 -1.8958 -0.0278 H 0 0 14.9007 -2.2553 0.8489 H 0 0 14.9243 0.9149 -0.8691 H 0 0 1 2 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 3 1 0 2 37 1 0 2 38 1 0 3 4 1 0 3 39 1 0 3 40 1 0 4 5 1 0 4 41 1 0 4 42 1 0 5 6 1 0 5 43 1 0 5 44 1 0 6 7 1 0 6 45 1 0 6 46 1 0 7 8 1 0 7 47 1 0 7 48 1 0 8 9 1 0 8 49 1 0 8 50 1 0 9 10 1 0 9 51 1 0 9 52 1 0 10 11 1 0 10 53 1 0 10 54 1 0 11 12 1 0 11 55 1 0 11 56 1 0 12 13 1 0 12 57 1 0 12 58 1 0 13 14 1 0 13 59 1 0 13 60 1 0 14 15 1 0 14 61 1 0 14 62 1 0 15 16 1 0 15 63 1 0 15 64 1 0 16 17 1 0 16 65 1 0 16 66 1 0 17 18 1 0 17 67 1 0 17 68 1 0 18 19 1 0 18 69 1 0 18 70 1 0 19 20 1 0 19 71 1 0 19 72 1 0 20 21 1 0 20 73 1 0 20 74 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 24 75 1 0 25 26 1 0 25 76 1 0 26 31 1 0 26 27 2 0 27 28 1 0 27 77 1 0 28 29 2 0 28 33 1 0 29 30 1 0 29 32 1 0 30 31 2 0 30 78 1 0 31 79 1 0 32 80 1 0 33 81 1 0 M END > Phyto_00311 > trans-Eicosanyl caffeate $$$$ Phyto_00312 SciTegic07211614013D 79 82 0 0 0 0 999 V2000 5.9252 -4.4392 0.4213 C 0 0 5.4895 -3.1655 -0.2560 C 0 0 5.4581 -2.0428 0.4183 C 0 0 4.9081 -0.7944 -0.2220 C 0 0 3.7994 -0.2152 0.6590 C 0 0 3.2410 1.0522 0.0089 C 0 0 1 0 0 0 2.7995 0.8016 -0.9557 H 0 0 2.1708 1.6620 0.9165 C 0 0 1 0 0 0 2.5315 1.7129 1.9439 H 0 0 1.7804 3.0753 0.4131 C 0 0 0.2933 2.9853 -0.0312 C 0 0 0.1240 1.4962 -0.3382 C 0 0 1 0 0 0 0.8873 0.8428 0.8447 C 0 0 1 0 0 0 1.0236 -0.6190 0.4562 C 0 0 -0.3836 -1.2152 0.5145 C 0 0 -1.4756 -0.2727 0.0603 C 0 0 -1.2781 0.9647 -0.3415 C 0 0 -2.3652 1.8997 -0.7790 C 0 0 -3.7540 1.3722 -0.4307 C 0 0 -3.7945 -0.1029 -0.8403 C 0 0 1 0 0 0 -3.4167 -0.1871 -1.8592 H 0 0 -2.8749 -0.8702 0.0998 C 0 0 2 0 0 0 -3.3805 -0.7657 1.5423 C 0 0 -4.7749 -1.3873 1.6522 C 0 0 -5.6789 -0.6995 0.6517 C 0 0 -6.7311 -0.2144 0.9920 O 0 0 -5.2201 -0.6397 -0.7880 C 0 0 -5.2600 -2.0433 -1.3955 C 0 0 -6.1448 0.2864 -1.5807 C 0 0 -2.8160 -2.3411 -0.3172 C 0 0 0.0894 0.9901 2.1419 C 0 0 0.8150 1.1535 -1.6596 C 0 0 4.3554 2.0466 -0.1919 C 0 0 5.4808 1.7699 0.1499 O 0 0 4.0979 3.2396 -0.7505 O 0 0 5.0841 -3.1844 -1.7073 C 0 0 7.0029 -4.5594 0.3105 H 0 0 5.6719 -4.3926 1.4804 H 0 0 5.4161 -5.2870 -0.0371 H 0 0 5.8262 -2.0119 1.4332 H 0 0 5.7063 -0.0601 -0.3312 H 0 0 4.5020 -1.0382 -1.2037 H 0 0 3.0012 -0.9495 0.7682 H 0 0 4.2055 0.0286 1.6407 H 0 0 1.8872 3.8022 1.2183 H 0 0 2.4074 3.3578 -0.4326 H 0 0 -0.3708 3.2912 0.7772 H 0 0 0.1189 3.5888 -0.9219 H 0 0 1.4229 -0.7014 -0.5547 H 0 0 1.6772 -1.1336 1.1606 H 0 0 -0.4094 -2.1047 -0.1150 H 0 0 -0.5913 -1.5133 1.5422 H 0 0 -2.2948 2.0275 -1.8591 H 0 0 -2.2221 2.8671 -0.2974 H 0 0 -4.5117 1.9309 -0.9802 H 0 0 -3.9294 1.4648 0.6411 H 0 0 -2.6953 -1.2941 2.2053 H 0 0 -3.4277 0.2834 1.8343 H 0 0 -4.7214 -2.4526 1.4279 H 0 0 -5.1636 -1.2428 2.6602 H 0 0 -6.2521 -2.2341 -1.8046 H 0 0 -4.5187 -2.1160 -2.1913 H 0 0 -5.0375 -2.7798 -0.6234 H 0 0 -6.1150 1.2865 -1.1483 H 0 0 -5.8136 0.3291 -2.6183 H 0 0 -7.1644 -0.0967 -1.5402 H 0 0 -1.9322 -2.8072 0.1185 H 0 0 -3.7096 -2.8552 0.0366 H 0 0 -2.7641 -2.4089 -1.4039 H 0 0 -0.1438 2.0418 2.3076 H 0 0 -0.8366 0.4202 2.0655 H 0 0 0.6803 0.6131 2.9766 H 0 0 1.7837 1.6512 -1.7027 H 0 0 0.9574 0.0749 -1.7261 H 0 0 0.1961 1.4902 -2.4913 H 0 0 4.8448 3.8441 -0.8587 H 0 0 5.2549 -4.1789 -2.1193 H 0 0 4.0270 -2.9325 -1.7925 H 0 0 5.6770 -2.4554 -2.2597 H 0 0 1 2 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 3 2 0 2 36 1 0 3 4 1 0 3 40 1 0 4 5 1 0 4 41 1 0 4 42 1 0 5 6 1 0 5 43 1 0 5 44 1 0 6 7 1 0 6 8 1 0 6 33 1 0 8 9 1 0 8 13 1 0 8 10 1 0 10 11 1 0 10 45 1 0 10 46 1 0 11 12 1 0 11 47 1 0 11 48 1 0 12 17 1 0 12 13 1 0 12 32 1 0 13 14 1 0 13 31 1 0 14 15 1 0 14 49 1 0 14 50 1 0 15 16 1 0 15 51 1 0 15 52 1 0 16 22 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 53 1 0 18 54 1 0 19 20 1 0 19 55 1 0 19 56 1 0 20 21 1 0 20 27 1 0 20 22 1 0 22 23 1 0 22 30 1 0 23 24 1 0 23 57 1 0 23 58 1 0 24 25 1 0 24 59 1 0 24 60 1 0 25 26 2 0 25 27 1 0 27 28 1 0 27 29 1 0 28 61 1 0 28 62 1 0 28 63 1 0 29 64 1 0 29 65 1 0 29 66 1 0 30 67 1 0 30 68 1 0 30 69 1 0 31 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 32 74 1 0 32 75 1 0 33 34 2 0 33 35 1 0 35 76 1 0 36 77 1 0 36 78 1 0 36 79 1 0 M END > Phyto_00312 > beta-Elemonic acid $$$$ Phyto_00313 SciTegic07211614013D 50 51 0 0 0 0 999 V2000 0.5600 2.9516 2.1826 C 0 0 0.0926 1.6424 1.8517 O 0 0 0.9615 0.8225 1.2018 C 0 0 2.2335 1.2701 0.8910 C 0 0 3.1245 0.4286 0.2238 C 0 0 2.7284 -0.8610 -0.1332 C 0 0 1.4570 -1.3058 0.1840 C 0 0 0.5708 -0.4652 0.8496 C 0 0 -0.6803 -0.9031 1.1562 O 0 0 -1.7032 -0.6768 0.1843 C 0 0 1 0 0 0 -1.3970 -1.1019 -0.7715 H 0 0 -3.0024 -1.3419 0.6462 C 0 0 1 0 0 0 -3.2876 -0.9464 1.6211 H 0 0 -4.1088 -1.0439 -0.3704 C 0 0 2 0 0 0 -3.8468 -1.4824 -1.3333 H 0 0 -4.2539 0.4736 -0.5208 C 0 0 1 0 0 0 -4.5642 0.9059 0.4304 H 0 0 -2.9063 1.0683 -0.9377 C 0 0 2 0 0 0 -2.6160 0.6660 -1.9083 H 0 0 -1.9158 0.7284 0.0347 O 0 0 -3.0276 2.5906 -1.0318 C 0 0 -1.8048 3.1360 -1.5313 O 0 0 -5.2333 0.7629 -1.5204 O 0 0 -5.3428 -1.5988 0.0896 O 0 0 -2.8083 -2.7545 0.7408 O 0 0 1.0722 -2.5643 -0.1591 O 0 0 2.0328 -3.3733 -0.8408 C 0 0 4.4832 0.9044 -0.1097 C 0 0 5.3290 0.1039 -0.7438 C 0 0 6.7125 0.5912 -1.0894 C 0 0 7.6683 -0.4212 -0.7678 O 0 0 -0.2293 3.5001 2.6966 H 0 0 1.4308 2.8728 2.8334 H 0 0 0.8350 3.4806 1.2701 H 0 0 2.5365 2.2699 1.1650 H 0 0 3.4149 -1.5127 -0.6533 H 0 0 -3.8433 2.8490 -1.7071 H 0 0 -3.2311 3.0007 -0.0426 H 0 0 -1.8098 4.0991 -1.6172 H 0 0 -6.1133 0.4149 -1.3212 H 0 0 -5.3228 -2.5584 0.2073 H 0 0 -2.1172 -3.0157 1.3646 H 0 0 2.3180 -2.8893 -1.7749 H 0 0 2.9146 -3.4978 -0.2122 H 0 0 1.5987 -4.3498 -1.0553 H 0 0 4.7873 1.9042 0.1630 H 0 0 5.0248 -0.8959 -1.0165 H 0 0 6.7636 0.8138 -2.1552 H 0 0 6.9330 1.4934 -0.5188 H 0 0 8.5827 -0.1756 -0.9645 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 35 1 0 5 6 2 0 5 28 1 0 6 7 1 0 6 36 1 0 7 8 2 0 7 26 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 20 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 25 1 0 14 15 1 0 14 16 1 0 14 24 1 0 16 17 1 0 16 18 1 0 16 23 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 21 37 1 0 21 38 1 0 22 39 1 0 23 40 1 0 24 41 1 0 25 42 1 0 26 27 1 0 27 43 1 0 27 44 1 0 27 45 1 0 28 29 2 0 28 46 1 0 29 30 1 0 29 47 1 0 30 31 1 0 30 48 1 0 30 49 1 0 31 50 1 0 M END > Phyto_00313 > Eleutheroside B $$$$ Phyto_00314 SciTegic07211614013D 98103 0 0 0 0 999 V2000 4.9610 -2.3019 3.4705 C 0 0 4.8551 -1.2187 2.5446 O 0 0 4.1272 -1.4391 1.4171 C 0 0 3.5282 -2.6720 1.2074 C 0 0 2.7874 -2.8967 0.0622 C 0 0 2.1378 -4.2380 -0.1613 C 0 0 1 0 0 0 2.8335 -5.0416 0.0798 H 0 0 0.8947 -4.3592 0.6674 C 0 0 1 0 0 0 0.6124 -5.4071 0.7685 H 0 0 0.5536 -3.6124 1.9286 C 0 0 -0.9081 -3.6137 1.9089 O 0 0 -1.3611 -3.7337 0.5295 C 0 0 1 0 0 0 -1.8322 -4.7030 0.3669 H 0 0 -2.3228 -2.6225 0.1956 C 0 0 -3.3882 -2.8642 -0.6512 C 0 0 -4.2752 -1.8444 -0.9613 C 0 0 -5.3228 -2.0831 -1.7949 O 0 0 -5.4493 -3.4082 -2.3148 C 0 0 -4.0918 -0.5779 -0.4192 C 0 0 -4.9598 0.4258 -0.7214 O 0 0 -6.1774 0.4772 0.0248 C 0 0 2 0 0 0 -6.5929 -0.5267 0.1120 H 0 0 -7.1794 1.3837 -0.6948 C 0 0 2 0 0 0 -8.1220 1.3914 -0.1475 H 0 0 -7.3990 0.8957 -2.0198 O 0 0 -6.6140 2.8058 -0.7603 C 0 0 1 0 0 0 -5.6970 2.8069 -1.3496 H 0 0 -7.5732 3.6742 -1.3669 O 0 0 -6.3100 3.2886 0.6613 C 0 0 2 0 0 0 -7.2351 3.3347 1.2360 H 0 0 -5.7145 4.5865 0.6078 O 0 0 -5.3416 2.3084 1.3286 C 0 0 1 0 0 0 -4.4018 2.2934 0.7765 H 0 0 -5.0798 2.7511 2.7695 C 0 0 -4.0882 1.9050 3.3551 O 0 0 -5.9154 0.9997 1.3289 O 0 0 -3.0164 -0.3376 0.4276 C 0 0 -2.8297 0.9013 0.9565 O 0 0 -1.7035 1.0757 1.8187 C 0 0 -2.1370 -1.3642 0.7368 C 0 0 -0.1182 -3.6132 -0.2994 C 0 0 2 0 0 0 0.1684 -2.5658 -0.3945 H 0 0 0.2234 -4.3591 -1.5608 C 0 0 1.6850 -4.3575 -1.5409 O 0 0 2.6457 -1.8964 -0.8812 C 0 0 3.2372 -0.6590 -0.6766 C 0 0 3.0922 0.3265 -1.6025 O 0 0 2.3129 0.0193 -2.7602 C 0 0 3.9824 -0.4289 0.4738 C 0 0 4.5684 0.7827 0.6761 O 0 0 5.9491 0.9019 0.3274 C 0 0 2 0 0 0 6.4942 0.0346 0.6999 H 0 0 6.5256 2.1746 0.9530 C 0 0 2 0 0 0 7.5883 2.2453 0.7212 H 0 0 6.3477 2.1330 2.3703 O 0 0 5.7945 3.3925 0.3796 C 0 0 1 0 0 0 4.7405 3.3473 0.6535 H 0 0 6.3740 4.5887 0.9043 O 0 0 5.9283 3.3827 -1.1463 C 0 0 2 0 0 0 6.9788 3.4789 -1.4205 H 0 0 5.1890 4.4744 -1.6975 O 0 0 5.3748 2.0633 -1.6908 C 0 0 1 0 0 0 4.3141 1.9876 -1.4514 H 0 0 5.5596 2.0203 -3.2090 C 0 0 4.9398 0.8433 -3.7312 O 0 0 6.0773 0.9712 -1.0942 O 0 0 5.5664 -1.9935 4.3229 H 0 0 3.9661 -2.5843 3.8148 H 0 0 5.4313 -3.1543 2.9803 H 0 0 3.6402 -3.4576 1.9400 H 0 0 0.9297 -4.1401 2.8050 H 0 0 0.9436 -2.5951 1.8940 H 0 0 -3.5298 -3.8486 -1.0723 H 0 0 -6.3236 -3.4620 -2.9636 H 0 0 -4.5565 -3.6609 -2.8867 H 0 0 -5.5644 -4.1123 -1.4908 H 0 0 -7.7528 -0.0036 -2.0541 H 0 0 -7.8165 3.4228 -2.2684 H 0 0 -6.2721 5.2582 0.1920 H 0 0 -4.7265 3.7822 2.7744 H 0 0 -6.0030 2.6807 3.3447 H 0 0 -3.8716 2.1282 4.2707 H 0 0 -1.6716 2.1069 2.1705 H 0 0 -1.7917 0.4033 2.6720 H 0 0 -0.7884 0.8501 1.2712 H 0 0 -1.3033 -1.1794 1.3981 H 0 0 -0.1634 -5.3776 -1.5253 H 0 0 -0.1527 -3.8310 -2.4371 H 0 0 2.0701 -2.0775 -1.7769 H 0 0 2.2773 0.8896 -3.4156 H 0 0 2.7660 -0.8175 -3.2917 H 0 0 1.3009 -0.2483 -2.4564 H 0 0 6.7817 1.3829 2.7993 H 0 0 6.3294 4.6575 1.8678 H 0 0 5.4833 5.3431 -1.3913 H 0 0 5.1000 2.9018 -3.6561 H 0 0 6.6236 2.0060 -3.4453 H 0 0 5.0178 0.7503 -4.6905 H 0 0 1 2 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 3 1 0 3 49 1 0 3 4 2 0 4 5 1 0 4 70 1 0 5 6 1 0 5 45 2 0 6 7 1 0 6 44 1 0 6 8 1 0 8 41 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 71 1 0 10 72 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 41 1 0 14 40 1 0 14 15 2 0 15 16 1 0 15 73 1 0 16 17 1 0 16 19 2 0 17 18 1 0 18 74 1 0 18 75 1 0 18 76 1 0 19 20 1 0 19 37 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 25 77 1 0 26 27 1 0 26 28 1 0 26 29 1 0 28 78 1 0 29 30 1 0 29 31 1 0 29 32 1 0 31 79 1 0 32 33 1 0 32 34 1 0 32 36 1 0 34 35 1 0 34 80 1 0 34 81 1 0 35 82 1 0 37 38 1 0 37 40 2 0 38 39 1 0 39 83 1 0 39 84 1 0 39 85 1 0 40 86 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 87 1 0 43 88 1 0 45 46 1 0 45 89 1 0 46 47 1 0 46 49 2 0 47 48 1 0 48 90 1 0 48 91 1 0 48 92 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 66 1 0 51 53 1 0 53 54 1 0 53 55 1 0 53 56 1 0 55 93 1 0 56 57 1 0 56 58 1 0 56 59 1 0 58 94 1 0 59 60 1 0 59 61 1 0 59 62 1 0 61 95 1 0 62 63 1 0 62 64 1 0 62 66 1 0 64 65 1 0 64 96 1 0 64 97 1 0 65 98 1 0 M END > Phyto_00314 > Eleutheroside D $$$$ Phyto_00315 SciTegic07211614013D 98103 0 0 0 0 999 V2000 -5.1906 -1.6744 -3.3097 C 0 0 -5.9094 -0.7989 -2.4386 O 0 0 -5.1917 0.1654 -1.8026 C 0 0 -3.8248 0.2661 -2.0133 C 0 0 -3.0944 1.2459 -1.3674 C 0 0 -1.6092 1.3519 -1.5996 C 0 0 2 0 0 0 -1.3505 0.9642 -2.5849 H 0 0 -0.8611 0.6084 -0.5345 C 0 0 1 0 0 0 -1.3405 0.7569 0.4331 H 0 0 -0.2787 -0.7768 -0.6159 C 0 0 0.8231 -0.7111 0.3425 O 0 0 1.2583 0.6737 0.4668 C 0 0 1 0 0 0 1.0050 1.0632 1.4528 H 0 0 2.7421 0.7799 0.2259 C 0 0 3.3393 0.0038 -0.7497 C 0 0 4.7034 0.1027 -0.9783 C 0 0 5.2892 -0.6576 -1.9418 O 0 0 4.4380 -1.5325 -2.6847 C 0 0 5.4721 0.9757 -0.2177 C 0 0 6.8121 1.0716 -0.4352 O 0 0 7.6553 0.1939 0.3135 C 0 0 2 0 0 0 7.3929 0.2511 1.3699 H 0 0 9.1173 0.6084 0.1272 C 0 0 1 0 0 0 9.3687 0.5904 -0.9332 H 0 0 9.3091 1.9274 0.6425 O 0 0 10.0183 -0.3727 0.8835 C 0 0 2 0 0 0 9.8028 -0.3193 1.9507 H 0 0 11.3884 -0.0368 0.6552 O 0 0 9.7475 -1.7925 0.3765 C 0 0 1 0 0 0 10.0118 -1.8600 -0.6788 H 0 0 10.5301 -2.7245 1.1254 O 0 0 8.2612 -2.1142 0.5531 C 0 0 2 0 0 0 8.0069 -2.0873 1.6127 H 0 0 7.9707 -3.5084 -0.0060 C 0 0 6.6106 -3.8553 0.2619 O 0 0 7.4789 -1.1465 -0.1495 O 0 0 4.8687 1.7501 0.7661 C 0 0 5.6164 2.6062 1.5127 O 0 0 4.9296 3.3710 2.5054 C 0 0 3.5031 1.6491 0.9849 C 0 0 0.5039 1.4147 -0.5955 C 0 0 2 0 0 0 0.9832 1.2658 -1.5630 H 0 0 -0.0784 2.7998 -0.5146 C 0 0 -1.1800 2.7340 -1.4733 O 0 0 -3.7217 2.1251 -0.5047 C 0 0 -5.0890 2.0345 -0.2926 C 0 0 -5.7062 2.9036 0.5520 O 0 0 -4.8853 3.8883 1.1831 C 0 0 -5.8271 1.0511 -0.9405 C 0 0 -7.1684 0.9553 -0.7307 O 0 0 -7.5990 0.1136 0.3408 C 0 0 1 0 0 0 -7.1112 0.4235 1.2650 H 0 0 -9.1171 0.2282 0.5015 C 0 0 2 0 0 0 -9.6041 -0.0425 -0.4353 H 0 0 -9.4606 1.5711 0.8489 O 0 0 -9.5784 -0.7218 1.6111 C 0 0 1 0 0 0 -9.1304 -0.4208 2.5581 H 0 0 -11.0026 -0.6759 1.7182 O 0 0 -9.1362 -2.1469 1.2649 C 0 0 2 0 0 0 -9.6233 -2.4657 0.3434 H 0 0 -9.4976 -3.0306 2.3281 O 0 0 -7.6172 -2.1695 1.0749 C 0 0 1 0 0 0 -7.1298 -1.8896 2.0088 H 0 0 -7.1746 -3.5770 0.6699 C 0 0 -5.7480 -3.6273 0.6046 O 0 0 -7.2528 -1.2421 0.0505 O 0 0 -5.8799 -2.3940 -3.7513 H 0 0 -4.7174 -1.0922 -4.1004 H 0 0 -4.4261 -2.2048 -2.7419 H 0 0 -3.3303 -0.4218 -2.6831 H 0 0 0.0929 -0.9824 -1.6198 H 0 0 -1.0121 -1.5239 -0.3125 H 0 0 2.7420 -0.6773 -1.3376 H 0 0 5.0303 -2.0791 -3.4185 H 0 0 3.9601 -2.2381 -2.0051 H 0 0 3.6742 -0.9476 -3.1972 H 0 0 8.7650 2.6008 0.2118 H 0 0 11.6306 0.8508 0.9528 H 0 0 11.4839 -2.5798 1.0592 H 0 0 8.1409 -3.5108 -1.0827 H 0 0 8.6310 -4.2348 0.4678 H 0 0 6.3556 -4.7287 -0.0653 H 0 0 5.6407 4.0112 3.0273 H 0 0 4.1687 3.9876 2.0269 H 0 0 4.4552 2.6974 3.2192 H 0 0 3.0335 2.2506 1.7491 H 0 0 -0.4502 3.0058 0.4891 H 0 0 0.6551 3.5468 -0.8182 H 0 0 -3.1467 2.8865 0.0014 H 0 0 -5.5007 4.5149 1.8287 H 0 0 -4.1189 3.3941 1.7801 H 0 0 -4.4100 4.5072 0.4221 H 0 0 -9.1933 2.2280 0.1916 H 0 0 -11.3527 0.1987 1.9361 H 0 0 -10.4478 -3.0663 2.5041 H 0 0 -7.5302 -4.2961 1.4079 H 0 0 -7.5919 -3.8222 -0.3067 H 0 0 -5.3961 -4.4921 0.3529 H 0 0 1 2 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 3 1 0 3 49 1 0 3 4 2 0 4 5 1 0 4 70 1 0 5 6 1 0 5 45 2 0 6 7 1 0 6 44 1 0 6 8 1 0 8 41 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 71 1 0 10 72 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 41 1 0 14 40 1 0 14 15 2 0 15 16 1 0 15 73 1 0 16 17 1 0 16 19 2 0 17 18 1 0 18 74 1 0 18 75 1 0 18 76 1 0 19 20 1 0 19 37 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 25 77 1 0 26 27 1 0 26 28 1 0 26 29 1 0 28 78 1 0 29 30 1 0 29 31 1 0 29 32 1 0 31 79 1 0 32 33 1 0 32 34 1 0 32 36 1 0 34 35 1 0 34 80 1 0 34 81 1 0 35 82 1 0 37 38 1 0 37 40 2 0 38 39 1 0 39 83 1 0 39 84 1 0 39 85 1 0 40 86 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 87 1 0 43 88 1 0 45 46 1 0 45 89 1 0 46 47 1 0 46 49 2 0 47 48 1 0 48 90 1 0 48 91 1 0 48 92 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 66 1 0 51 53 1 0 53 54 1 0 53 55 1 0 53 56 1 0 55 93 1 0 56 57 1 0 56 58 1 0 56 59 1 0 58 94 1 0 59 60 1 0 59 61 1 0 59 62 1 0 61 95 1 0 62 63 1 0 62 64 1 0 62 66 1 0 64 65 1 0 64 96 1 0 64 97 1 0 65 98 1 0 M END > Phyto_00315 > Eleutheroside E $$$$ Phyto_00316 SciTegic07211614013D 28 31 0 0 0 0 999 V2000 2.5626 1.6576 0.0684 C 0 0 1.1929 1.4307 0.0497 C 0 0 0.7269 0.1031 -0.0604 C 0 0 1.5911 -0.9854 -0.1474 C 0 0 2.9593 -0.7334 -0.1157 C 0 0 3.4283 0.5765 -0.0101 C 0 0 4.7694 0.7993 0.0148 O 0 0 3.8404 -1.7657 -0.1820 O 0 0 1.0851 -2.2366 -0.2793 O 0 0 -0.1720 -2.4836 0.1605 C 0 0 -0.4526 -3.5615 0.6490 O 0 0 -1.1934 -1.4318 0.0406 C 0 0 -2.5631 -1.6595 0.0369 C 0 0 -3.4278 -0.5789 -0.0612 C 0 0 -2.9575 0.7309 -0.1629 C 0 0 -1.5892 0.9836 -0.1710 C 0 0 -0.7262 -0.1044 -0.0628 C 0 0 -1.0815 2.2342 -0.3010 O 0 0 0.1701 2.4828 0.1530 C 0 0 0.4450 3.5626 0.6406 O 0 0 -3.8378 1.7619 -0.2547 O 0 0 -4.7691 -0.8021 -0.0586 O 0 0 2.9492 2.6632 0.1442 H 0 0 5.1621 0.9330 -0.8587 H 0 0 4.1041 -2.0005 -1.0822 H 0 0 -2.9505 -2.6651 0.1090 H 0 0 -4.1008 2.1317 0.5992 H 0 0 -5.1673 -0.7950 0.8226 H 0 0 1 6 1 0 1 2 2 0 1 23 1 0 2 19 1 0 2 3 1 0 3 17 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 7 24 1 0 8 25 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 17 1 0 12 13 2 0 13 14 1 0 13 26 1 0 14 15 2 0 14 22 1 0 15 16 1 0 15 21 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 21 27 1 0 22 28 1 0 M END > Phyto_00316 > Ellagic acid $$$$ Phyto_00317 SciTegic07211614013D 47 47 0 0 0 0 999 V2000 -10.3717 0.0525 0.1886 C 0 0 -9.0275 0.1548 0.9121 C 0 0 -7.8904 -0.0015 -0.0996 C 0 0 -6.5462 0.1009 0.6240 C 0 0 -5.4092 -0.0554 -0.3878 C 0 0 -4.0650 0.0469 0.3358 C 0 0 -2.9280 -0.1094 -0.6760 C 0 0 -1.5838 -0.0070 0.0476 C 0 0 -0.4468 -0.1633 -0.9642 C 0 0 0.8974 -0.0610 -0.2406 C 0 0 2.0344 -0.2172 -1.2524 C 0 0 3.3584 -0.1164 -0.5397 C 0 0 3.9948 -1.2365 -0.1363 C 0 0 5.3005 -1.1370 0.5665 C 0 0 5.8733 -2.1451 0.9295 O 0 0 5.8999 0.1770 0.8168 C 0 0 5.2608 1.2973 0.4184 C 0 0 3.9549 1.1979 -0.2840 C 0 0 3.3819 2.2060 -0.6467 O 0 0 5.8117 2.5101 0.6535 O 0 0 3.4443 -2.4493 -0.3722 O 0 0 -11.1817 0.1638 0.9094 H 0 0 -10.4416 0.8405 -0.5612 H 0 0 -10.4493 -0.9199 -0.2979 H 0 0 -8.9575 -0.6333 1.6619 H 0 0 -8.9498 1.1271 1.3987 H 0 0 -7.9604 0.7866 -0.8494 H 0 0 -7.9681 -0.9738 -0.5861 H 0 0 -6.4763 -0.6872 1.3737 H 0 0 -6.4686 1.0732 1.1105 H 0 0 -5.4792 0.7326 -1.1376 H 0 0 -5.4869 -1.0277 -0.8743 H 0 0 -3.9951 -0.7411 1.0856 H 0 0 -3.9874 1.0192 0.8223 H 0 0 -2.9980 0.6787 -1.4258 H 0 0 -3.0056 -1.0817 -1.1625 H 0 0 -1.5138 -0.7951 0.7974 H 0 0 -1.5062 0.9653 0.5341 H 0 0 -0.5167 0.6248 -1.7140 H 0 0 -0.5244 -1.1356 -1.4507 H 0 0 0.9674 -0.8490 0.5092 H 0 0 0.9751 0.9114 0.2459 H 0 0 1.9645 0.5708 -2.0021 H 0 0 1.9568 -1.1895 -1.7389 H 0 0 6.8511 0.2491 1.3232 H 0 0 6.6605 2.4737 1.1153 H 0 0 3.9727 -3.1911 -0.0471 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 37 1 0 8 38 1 0 9 10 1 0 9 39 1 0 9 40 1 0 10 11 1 0 10 41 1 0 10 42 1 0 11 12 1 0 11 43 1 0 11 44 1 0 12 18 1 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 45 1 0 17 18 1 0 17 20 1 0 18 19 2 0 20 46 1 0 21 47 1 0 M END > Phyto_00317 > Embelin $$$$ Phyto_00318 SciTegic07211614013D 75 79 0 0 0 0 999 V2000 0.2050 5.5065 0.6252 C 0 0 0.5271 4.2575 -0.1975 C 0 0 -0.4152 3.1225 0.2083 C 0 0 1 0 0 0 -0.3492 2.9623 1.2844 H 0 0 -1.8527 3.4939 -0.1655 C 0 0 -2.7501 2.3917 0.2018 N 0 0 -4.1584 2.7536 -0.0090 C 0 0 -5.0367 1.7412 0.7269 C 0 0 -4.6205 0.3380 0.3666 C 0 0 -5.5003 -0.6999 0.6345 C 0 0 -5.1574 -2.0051 0.3288 C 0 0 -3.9212 -2.2748 -0.2507 C 0 0 -3.0476 -1.2357 -0.5175 C 0 0 -3.3964 0.0717 -0.2111 C 0 0 -2.4165 1.1682 -0.5308 C 0 0 2 0 0 0 -2.4505 1.3749 -1.6005 H 0 0 -0.9994 0.7227 -0.1655 C 0 0 -0.0146 1.8395 -0.5247 C 0 0 2 0 0 0 -0.0371 2.0130 -1.6006 H 0 0 1.3979 1.4300 -0.1029 C 0 0 1.8457 0.2208 -0.9263 C 0 0 2 0 0 0 1.1150 -0.5804 -0.8154 H 0 0 3.1843 -0.2543 -0.4243 C 0 0 3.3922 -0.3078 0.9464 C 0 0 4.6038 -0.7412 1.4547 C 0 0 5.6195 -1.1247 0.5841 C 0 0 5.4083 -1.0679 -0.7822 C 0 0 4.1922 -0.6320 -1.2865 C 0 0 4.0126 -0.5837 -2.7824 C 0 0 2.5260 -0.4897 -3.1268 C 0 0 1.9330 0.6030 -2.3391 N 0 0 6.8138 -1.5528 1.0738 O 0 0 7.8087 -1.9296 0.1197 C 0 0 4.8014 -0.7921 2.7992 O 0 0 3.7136 -0.3829 3.6307 C 0 0 -3.5733 -3.5543 -0.5530 O 0 0 -2.2886 -3.7544 -1.1459 C 0 0 -6.0238 -3.0193 0.5937 O 0 0 -7.2736 -2.6658 1.1895 C 0 0 -0.8264 5.8071 0.4407 H 0 0 0.3355 5.2873 1.6849 H 0 0 0.8763 6.3151 0.3361 H 0 0 1.5585 3.9569 -0.0131 H 0 0 0.3966 4.4767 -1.2572 H 0 0 -1.9151 3.6714 -1.2392 H 0 0 -2.1467 4.3964 0.3702 H 0 0 -4.3868 2.7300 -1.0746 H 0 0 -4.3425 3.7529 0.3855 H 0 0 -6.0784 1.8933 0.4442 H 0 0 -4.9290 1.8856 1.8019 H 0 0 -6.4607 -0.4877 1.0805 H 0 0 -2.0878 -1.4437 -0.9668 H 0 0 -0.7459 -0.1797 -0.7219 H 0 0 -0.9451 0.5188 0.9039 H 0 0 2.0832 2.2602 -0.2741 H 0 0 1.3999 1.1697 0.9556 H 0 0 2.6032 -0.0096 1.6208 H 0 0 6.1950 -1.3650 -1.4598 H 0 0 4.5323 0.2874 -3.1814 H 0 0 4.4289 -1.4881 -3.2262 H 0 0 2.4088 -0.2800 -4.1900 H 0 0 2.0332 -1.4308 -2.8827 H 0 0 1.0267 0.8592 -2.7011 H 0 0 8.7100 -2.2504 0.6420 H 0 0 7.4327 -2.7489 -0.4931 H 0 0 8.0422 -1.0767 -0.5177 H 0 0 3.4585 0.6539 3.4112 H 0 0 2.8494 -1.0184 3.4374 H 0 0 4.0031 -0.4720 4.6778 H 0 0 -2.1376 -4.8170 -1.3358 H 0 0 -2.2330 -3.2058 -2.0862 H 0 0 -1.5153 -3.3929 -0.4681 H 0 0 -7.8683 -3.5656 1.3473 H 0 0 -7.0942 -2.1764 2.1468 H 0 0 -7.8117 -1.9859 0.5290 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 2 43 1 0 2 44 1 0 3 4 1 0 3 18 1 0 3 5 1 0 5 6 1 0 5 45 1 0 5 46 1 0 6 15 1 0 6 7 1 0 7 8 1 0 7 47 1 0 7 48 1 0 8 9 1 0 8 49 1 0 8 50 1 0 9 14 1 0 9 10 2 0 10 11 1 0 10 51 1 0 11 12 2 0 11 38 1 0 12 13 1 0 12 36 1 0 13 14 2 0 13 52 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 53 1 0 17 54 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 55 1 0 20 56 1 0 21 22 1 0 21 31 1 0 21 23 1 0 23 28 1 0 23 24 2 0 24 25 1 0 24 57 1 0 25 26 2 0 25 34 1 0 26 27 1 0 26 32 1 0 27 28 2 0 27 58 1 0 28 29 1 0 29 30 1 0 29 59 1 0 29 60 1 0 30 31 1 0 30 61 1 0 30 62 1 0 31 63 1 0 32 33 1 0 33 64 1 0 33 65 1 0 33 66 1 0 34 35 1 0 35 67 1 0 35 68 1 0 35 69 1 0 36 37 1 0 37 70 1 0 37 71 1 0 37 72 1 0 38 39 1 0 39 73 1 0 39 74 1 0 39 75 1 0 M END > Phyto_00318 > Emetine $$$$ Phyto_00319 SciTegic07211614013D 30 32 0 0 0 0 999 V2000 -4.9825 -1.6321 -0.3215 C 0 0 -3.6866 -0.8751 -0.1843 C 0 0 -3.6937 0.5041 -0.2154 C 0 0 -2.5052 1.2181 -0.0843 C 0 0 -1.3002 0.5305 0.0729 C 0 0 -1.2998 -0.8778 0.0985 C 0 0 -2.4970 -1.5708 -0.0335 C 0 0 -0.0231 -1.6053 0.2654 C 0 0 -0.0203 -2.7896 0.5378 O 0 0 1.2507 -0.8722 0.0958 C 0 0 2.4482 -1.5602 -0.0370 C 0 0 3.6400 -0.8560 -0.1977 C 0 0 3.6385 0.5290 -0.2261 C 0 0 2.4476 1.2329 -0.0934 C 0 0 1.2451 0.5374 0.0688 C 0 0 -0.0278 1.2657 0.2112 C 0 0 -0.0301 2.4603 0.4401 O 0 0 2.4515 2.5885 -0.1208 O 0 0 4.8099 -1.5316 -0.3273 O 0 0 -2.5182 2.5738 -0.1089 O 0 0 -5.1738 -1.8369 -1.3749 H 0 0 -4.9133 -2.5727 0.2248 H 0 0 -5.7975 -1.0341 0.0863 H 0 0 -4.6272 1.0333 -0.3375 H 0 0 -2.5012 -2.6507 -0.0147 H 0 0 2.4567 -2.6400 -0.0162 H 0 0 4.5679 1.0646 -0.3516 H 0 0 2.5609 2.9991 0.7479 H 0 0 5.2565 -1.7093 0.5118 H 0 0 -2.6276 2.9819 0.7610 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 24 1 0 4 5 2 0 4 20 1 0 5 16 1 0 5 6 1 0 6 7 2 0 6 8 1 0 7 25 1 0 8 9 2 0 8 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 26 1 0 12 13 2 0 12 19 1 0 13 14 1 0 13 27 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 18 28 1 0 19 29 1 0 20 30 1 0 M END > Phyto_00319 > Emodin $$$$ Phyto_00320 SciTegic07211614013D 53 56 0 0 0 0 999 V2000 1.9275 3.5475 1.9632 C 0 0 1.9613 2.5710 0.7859 C 0 0 1 0 0 0 1.0987 2.7465 0.1430 H 0 0 3.2476 2.7831 -0.0167 C 0 0 2 0 0 0 3.2571 3.7918 -0.4297 H 0 0 3.3027 1.7623 -1.1574 C 0 0 2 0 0 0 2.4672 1.9296 -1.8371 H 0 0 3.2103 0.3508 -0.5696 C 0 0 2 0 0 0 3.1930 -0.3801 -1.3781 H 0 0 1.9254 0.2326 0.2543 C 0 0 1 0 0 0 1.8755 -0.7562 0.7101 H 0 0 1.9240 1.2299 1.2779 O 0 0 0.7939 0.4226 -0.5976 O 0 0 -0.4550 0.0901 0.0121 C 0 0 2 0 0 0 -0.3249 -0.0185 1.0889 H 0 0 -0.9963 -1.2176 -0.5839 C 0 0 2 0 0 0 -1.1114 -1.1058 -1.6620 H 0 0 -2.2634 -1.5151 0.0022 O 0 0 -3.2251 -0.5624 -0.0111 C 0 0 -4.5557 -0.9225 0.1056 C 0 0 -5.5466 0.0513 0.0995 C 0 0 -5.2186 1.3957 -0.0220 C 0 0 -3.8941 1.7779 -0.1419 C 0 0 -2.8891 0.7982 -0.1416 C 0 0 -1.4777 1.1735 -0.2801 C 0 0 -1.1446 2.2929 -0.6109 O 0 0 -3.5695 3.0894 -0.2593 O 0 0 -6.8481 -0.3146 0.2131 O 0 0 -0.0324 -2.3392 -0.2941 C 0 0 -0.0977 -3.0108 0.9128 C 0 0 0.7811 -4.0431 1.1785 C 0 0 1.7370 -4.3982 0.2379 C 0 0 1.8041 -3.7190 -0.9699 C 0 0 0.9194 -2.6912 -1.2332 C 0 0 2.6060 -5.4099 0.4991 O 0 0 4.3404 0.1085 0.2708 O 0 0 4.5337 1.9061 -1.8686 O 0 0 4.3795 2.6062 0.8375 O 0 0 1.9570 4.5704 1.5879 H 0 0 1.0116 3.3964 2.5345 H 0 0 2.7900 3.3714 2.6061 H 0 0 -4.8251 -1.9640 0.2012 H 0 0 -5.9980 2.1433 -0.0233 H 0 0 -3.5369 3.4063 -1.1723 H 0 0 -7.2838 -0.4858 -0.6330 H 0 0 -0.8389 -2.7308 1.6466 H 0 0 0.7269 -4.5703 2.1195 H 0 0 2.5472 -3.9938 -1.7040 H 0 0 0.9710 -2.1625 -2.1735 H 0 0 3.4230 -5.1251 0.9309 H 0 0 4.3471 -0.7688 0.6775 H 0 0 4.6373 1.2876 -2.6047 H 0 0 4.4092 3.2209 1.5834 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 38 1 0 6 7 1 0 6 8 1 0 6 37 1 0 8 9 1 0 8 10 1 0 8 36 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 25 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 29 1 0 18 19 1 0 19 24 1 0 19 20 2 0 20 21 1 0 20 42 1 0 21 22 2 0 21 28 1 0 22 23 1 0 22 43 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 27 44 1 0 28 45 1 0 29 34 1 0 29 30 2 0 30 31 1 0 30 46 1 0 31 32 2 0 31 47 1 0 32 33 1 0 32 35 1 0 33 34 2 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 37 52 1 0 38 53 1 0 M END > Phyto_00320 > Engeletin $$$$ Phyto_00321 SciTegic07211614013D 66 69 0 0 0 0 999 V2000 -0.2651 -3.3830 -2.0050 C 0 0 0.0410 -1.9015 -2.2339 C 0 0 2 0 0 0 -0.8789 -1.3513 -2.4319 H 0 0 1.0381 -1.7320 -3.4114 C 0 0 2.3444 -1.1501 -2.7975 C 0 0 2.2541 -1.5965 -1.3390 C 0 0 2 0 0 0 2.4592 -2.6642 -1.2624 H 0 0 0.7567 -1.3176 -1.0281 C 0 0 2 0 0 0 0.6012 -0.2389 -1.0048 H 0 0 0.4726 -1.8933 0.3425 C 0 0 1 0 0 0 0.6672 -2.9657 0.3486 H 0 0 1.4423 -1.1639 1.3068 C 0 0 2 0 0 0 1.3411 0.3469 0.9755 C 0 0 2.4130 0.5705 -0.1139 C 0 0 2 0 0 0 1.9508 0.9110 -1.0405 H 0 0 3.0610 -0.8200 -0.3130 C 0 0 1 0 0 0 2.8014 -1.4975 0.9517 O 0 0 4.5464 -0.7358 -0.6698 C 0 0 3.4034 1.5307 0.3395 O 0 0 3.2179 2.8116 -0.0163 C 0 0 2.2597 3.1203 -0.6844 O 0 0 4.2047 3.8647 0.4176 C 0 0 3.7923 5.1385 -0.0815 O 0 0 1.1256 -1.4588 2.7743 C 0 0 1.1211 -2.9719 3.0010 C 0 0 2.1886 -0.8127 3.6652 C 0 0 -0.8825 -1.6355 0.7157 O 0 0 -1.5184 -0.6398 0.0643 C 0 0 -0.9071 0.0627 -0.7180 O 0 0 -2.9426 -0.4052 0.2988 C 0 0 -3.5785 0.5905 -0.3526 C 0 0 -5.0119 0.8266 -0.1165 C 0 0 -5.6746 1.8578 -0.7899 C 0 0 -7.0176 2.0729 -0.5629 C 0 0 -7.7096 1.2716 0.3285 C 0 0 -7.0608 0.2491 0.9987 C 0 0 -5.7182 0.0212 0.7826 C 0 0 -0.9727 -3.4849 -1.1822 H 0 0 -0.6971 -3.8089 -2.9106 H 0 0 0.6564 -3.9106 -1.7591 H 0 0 1.2398 -2.6985 -3.8733 H 0 0 0.6310 -1.0419 -4.1504 H 0 0 3.2229 -1.5790 -3.2796 H 0 0 2.3561 -0.0628 -2.8723 H 0 0 1.5636 0.9465 1.8582 H 0 0 0.3501 0.5871 0.5903 H 0 0 4.6613 -0.2363 -1.6318 H 0 0 5.0731 -0.1698 0.0986 H 0 0 4.9631 -1.7412 -0.7303 H 0 0 4.2462 3.8971 1.5064 H 0 0 5.1916 3.6222 0.0235 H 0 0 4.3825 5.8655 0.1600 H 0 0 0.1459 -1.0511 3.0237 H 0 0 2.1008 -3.3795 2.7517 H 0 0 0.8956 -3.1820 4.0465 H 0 0 0.3639 -3.4321 2.3663 H 0 0 3.1770 -1.1532 3.3567 H 0 0 2.1319 0.2716 3.5705 H 0 0 2.0141 -1.0964 4.7031 H 0 0 -3.4854 -1.0291 0.9935 H 0 0 -3.0357 1.2143 -1.0473 H 0 0 -5.1361 2.4837 -1.4860 H 0 0 -7.5309 2.8686 -1.0824 H 0 0 -8.7603 1.4479 0.5053 H 0 0 -7.6075 -0.3717 1.6931 H 0 0 -5.2134 -0.7772 1.3061 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 2 8 1 0 2 4 1 0 4 5 1 0 4 41 1 0 4 42 1 0 5 6 1 0 5 43 1 0 5 44 1 0 6 7 1 0 6 16 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 27 1 0 12 17 1 0 12 13 1 0 12 24 1 0 13 14 1 0 13 45 1 0 13 46 1 0 14 15 1 0 14 16 1 0 14 19 1 0 16 17 1 0 16 18 1 0 18 47 1 0 18 48 1 0 18 49 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 50 1 0 22 51 1 0 23 52 1 0 24 25 1 0 24 26 1 0 24 53 1 0 25 54 1 0 25 55 1 0 25 56 1 0 26 57 1 0 26 58 1 0 26 59 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 30 60 1 0 31 32 1 0 31 61 1 0 32 37 1 0 32 33 2 0 33 34 1 0 33 62 1 0 34 35 2 0 34 63 1 0 35 36 1 0 35 64 1 0 36 37 2 0 36 65 1 0 37 66 1 0 M END > Phyto_00321 > Englerin A $$$$ Phyto_00322 SciTegic07211614013D 44 45 0 0 0 0 999 V2000 -4.8760 -1.6554 -0.1650 C 0 0 -3.4945 -1.6504 -0.1132 C 0 0 -2.8244 -0.5672 0.4253 C 0 0 -3.5342 0.5124 0.9135 C 0 0 -4.9206 0.5119 0.8583 C 0 0 -5.5906 -0.5780 0.3224 C 0 0 -5.6211 1.5752 1.3332 O 0 0 -1.3183 -0.5646 0.4793 C 0 0 -0.7631 0.0555 -0.8045 C 0 0 1 0 0 0 -1.1662 -0.4741 -1.6677 H 0 0 -1.1681 1.5292 -0.8756 C 0 0 -0.7071 2.0911 -2.1060 O 0 0 0.7629 -0.0546 -0.8056 C 0 0 1 0 0 0 1.1650 0.4770 -1.6680 H 0 0 1.3197 0.5626 0.4790 C 0 0 2.8256 0.5653 0.4233 C 0 0 3.5362 -0.5128 0.9137 C 0 0 4.9226 -0.5120 0.8574 C 0 0 5.5918 0.5769 0.3184 C 0 0 4.8766 1.6552 -0.1661 C 0 0 3.4951 1.6497 -0.1136 C 0 0 5.6239 -1.5737 1.3346 O 0 0 1.1679 -1.5282 -0.8805 C 0 0 0.6976 -2.0896 -2.1076 O 0 0 -5.3970 -2.5023 -0.5864 H 0 0 -2.9377 -2.4936 -0.4944 H 0 0 -3.0103 1.3581 1.3340 H 0 0 -6.6699 -0.5826 0.2821 H 0 0 -5.8521 1.5075 2.2698 H 0 0 -0.9865 0.0192 1.3378 H 0 0 -0.9564 -1.5884 0.5743 H 0 0 -2.2538 1.6106 -0.8233 H 0 0 -0.7226 2.0692 -0.0402 H 0 0 -0.9290 3.0254 -2.2193 H 0 0 0.9578 1.5861 0.5768 H 0 0 0.9888 -0.0232 1.3366 H 0 0 3.0130 -1.3575 1.3369 H 0 0 6.6710 0.5821 0.2778 H 0 0 5.3971 2.5033 -0.5859 H 0 0 2.9378 2.4935 -0.4928 H 0 0 5.8554 -1.5035 2.2708 H 0 0 2.2539 -1.6092 -0.8366 H 0 0 0.7289 -2.0687 -0.0419 H 0 0 0.9189 -3.0238 -2.2230 H 0 0 1 6 1 0 1 2 2 0 1 25 1 0 2 3 1 0 2 26 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 27 1 0 5 6 2 0 5 7 1 0 6 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 11 1 0 9 13 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 34 1 0 13 14 1 0 13 15 1 0 13 23 1 0 15 16 1 0 15 35 1 0 15 36 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 37 1 0 18 19 2 0 18 22 1 0 19 20 1 0 19 38 1 0 20 21 2 0 20 39 1 0 21 40 1 0 22 41 1 0 23 24 1 0 23 42 1 0 23 43 1 0 24 44 1 0 M END > Phyto_00322 > Enterodiol $$$$ Phyto_00323 SciTegic07211614013D 40 42 0 0 0 0 999 V2000 -1.1612 -1.5510 0.3973 C 0 0 -0.8515 -0.0472 0.2378 C 0 0 1 0 0 0 -0.9887 0.4769 1.1837 H 0 0 0.6357 -0.0399 -0.1796 C 0 0 2 0 0 0 0.7526 0.4196 -1.1611 H 0 0 1.0266 -1.5028 -0.2286 C 0 0 1.9681 -1.9657 -0.8280 O 0 0 0.1425 -2.1970 0.5112 O 0 0 1.4779 0.7028 0.8596 C 0 0 2.9007 0.8043 0.3736 C 0 0 3.8091 -0.1882 0.6861 C 0 0 5.1190 -0.0942 0.2383 C 0 0 5.5129 0.9968 -0.5223 C 0 0 4.6006 1.9873 -0.8317 C 0 0 3.2960 1.8912 -0.3844 C 0 0 6.0147 -1.0692 0.5448 O 0 0 -1.7230 0.5755 -0.8547 C 0 0 -3.1471 0.6665 -0.3703 C 0 0 -4.0215 -0.3783 -0.5979 C 0 0 -5.3312 -0.2961 -0.1471 C 0 0 -5.7618 0.8401 0.5221 C 0 0 -4.8848 1.8848 0.7423 C 0 0 -3.5790 1.7982 0.2967 C 0 0 -6.1920 -1.3248 -0.3653 O 0 0 -1.7489 -1.7229 1.2990 H 0 0 -1.6944 -1.9226 -0.4778 H 0 0 1.4542 0.1577 1.8032 H 0 0 1.0723 1.7036 1.0079 H 0 0 3.5001 -1.0366 1.2788 H 0 0 6.5320 1.0725 -0.8717 H 0 0 4.9068 2.8372 -1.4235 H 0 0 2.5832 2.6642 -0.6311 H 0 0 6.0532 -1.7858 -0.1034 H 0 0 -1.3542 1.5742 -1.0885 H 0 0 -1.6826 -0.0455 -1.7496 H 0 0 -3.6849 -1.2601 -1.1228 H 0 0 -6.7816 0.9079 0.8711 H 0 0 -5.2196 2.7696 1.2633 H 0 0 -2.8949 2.6158 0.4701 H 0 0 -6.6796 -1.2597 -1.1978 H 0 0 1 8 1 0 1 2 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 4 1 0 2 17 1 0 4 5 1 0 4 6 1 0 4 9 1 0 6 7 2 0 6 8 1 0 9 10 1 0 9 27 1 0 9 28 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 29 1 0 12 13 2 0 12 16 1 0 13 14 1 0 13 30 1 0 14 15 2 0 14 31 1 0 15 32 1 0 16 33 1 0 17 18 1 0 17 34 1 0 17 35 1 0 18 23 1 0 18 19 2 0 19 20 1 0 19 36 1 0 20 21 2 0 20 24 1 0 21 22 1 0 21 37 1 0 22 23 2 0 22 38 1 0 23 39 1 0 24 40 1 0 M END > Phyto_00323 > Enterolactone $$$$ Phyto_00324 SciTegic07211614013D 81 85 0 0 0 0 999 V2000 -4.1374 3.0243 1.4942 C 0 0 -4.0045 2.6264 0.0467 C 0 0 -3.8390 3.5449 -0.8725 C 0 0 -4.0621 1.1662 -0.3447 C 0 0 2 0 0 0 -3.9341 1.0619 -1.4211 H 0 0 -5.4015 0.5701 0.1141 C 0 0 -5.0713 -0.6697 0.9427 C 0 0 -3.6518 -1.0302 0.4831 C 0 0 1 0 0 0 -3.0065 0.3543 0.4258 C 0 0 1 0 0 0 -2.9296 0.7683 1.4390 H 0 0 -1.6233 0.2278 -0.2051 C 0 0 1 0 0 0 -1.7324 -0.2125 -1.2046 H 0 0 -0.9566 1.5913 -0.3897 C 0 0 0.4308 1.4151 -1.0215 C 0 0 1.2753 0.5056 -0.1341 C 0 0 2 0 0 0 1.3094 0.9937 0.8655 H 0 0 2.7362 0.4715 -0.5830 C 0 0 1 0 0 0 3.3178 1.8878 -0.4007 C 0 0 4.7875 1.8882 -0.8075 C 0 0 5.5984 0.9441 0.0658 C 0 0 2 0 0 0 6.6162 0.8713 -0.3457 H 0 0 5.0112 -0.4634 0.1404 C 0 0 3.5118 -0.4624 0.3393 C 0 0 2 0 0 0 3.3331 -0.0805 1.3765 H 0 0 2.9066 -1.8624 0.3075 C 0 0 1.4788 -1.7906 0.8660 C 0 0 0.6186 -0.8565 0.0174 C 0 0 1 0 0 0 -0.7615 -0.6742 0.6766 C 0 0 2 0 0 0 -1.4215 -2.0349 0.9133 C 0 0 -2.8472 -1.8967 1.4467 C 0 0 -0.5771 -0.0181 2.0503 C 0 0 0.3928 -1.5327 -1.3443 C 0 0 5.6527 -1.1286 1.3871 C 0 0 5.4554 -1.2837 -1.0700 C 0 0 5.6996 1.4834 1.3896 O 0 0 2.8562 0.1038 -2.0558 C 0 0 -3.7391 -1.6788 -0.8732 C 0 0 -3.3096 -1.1050 -1.8459 O 0 0 -4.2939 -2.8942 -1.0015 O 0 0 -3.1504 3.0498 1.9561 H 0 0 -4.5945 4.0117 1.5590 H 0 0 -4.7634 2.2993 2.0143 H 0 0 -3.7438 3.2598 -1.9099 H 0 0 -3.7979 4.5874 -0.5931 H 0 0 -6.0042 0.2949 -0.7510 H 0 0 -5.9419 1.2946 0.7251 H 0 0 -5.7556 -1.4813 0.7107 H 0 0 -5.0754 -0.4385 2.0028 H 0 0 -1.5622 2.1909 -1.0791 H 0 0 -0.8707 2.1185 0.5525 H 0 0 0.3181 1.0113 -2.0219 H 0 0 0.9034 2.3996 -1.0891 H 0 0 3.2210 2.1758 0.6451 H 0 0 2.7628 2.5830 -1.0277 H 0 0 5.1796 2.9104 -0.6717 H 0 0 4.9083 1.6403 -1.8585 H 0 0 3.4832 -2.5393 0.9440 H 0 0 2.8922 -2.2643 -0.6997 H 0 0 1.5337 -1.4436 1.8959 H 0 0 1.0472 -2.7946 0.8490 H 0 0 -1.4283 -2.6355 0.0120 H 0 0 -0.8301 -2.5723 1.6687 H 0 0 -3.3065 -2.8898 1.5110 H 0 0 -2.8454 -1.4524 2.4415 H 0 0 -1.5511 0.1251 2.5182 H 0 0 0.0377 -0.6608 2.6804 H 0 0 -0.0869 0.9479 1.9287 H 0 0 -0.1220 -0.8419 -2.0121 H 0 0 1.3545 -1.8079 -1.7772 H 0 0 -0.2144 -2.4278 -1.2092 H 0 0 5.2829 -2.1493 1.4850 H 0 0 6.7366 -1.1443 1.2732 H 0 0 5.3892 -0.5596 2.2786 H 0 0 5.0927 -0.8106 -1.9825 H 0 0 6.5439 -1.3343 -1.0949 H 0 0 5.0464 -2.2913 -0.9959 H 0 0 6.0654 2.3779 1.4230 H 0 0 2.6783 -0.9645 -2.1793 H 0 0 2.1191 0.6638 -2.6313 H 0 0 3.8571 0.3489 -2.4111 H 0 0 -4.3274 -3.2698 -1.8919 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 2 0 2 4 1 0 3 43 1 0 3 44 1 0 4 5 1 0 4 9 1 0 4 6 1 0 6 7 1 0 6 45 1 0 6 46 1 0 7 8 1 0 7 47 1 0 7 48 1 0 8 30 1 0 8 9 1 0 8 37 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 28 1 0 11 13 1 0 13 14 1 0 13 49 1 0 13 50 1 0 14 15 1 0 14 51 1 0 14 52 1 0 15 16 1 0 15 27 1 0 15 17 1 0 17 23 1 0 17 18 1 0 17 36 1 0 18 19 1 0 18 53 1 0 18 54 1 0 19 20 1 0 19 55 1 0 19 56 1 0 20 21 1 0 20 22 1 0 20 35 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 57 1 0 25 58 1 0 26 27 1 0 26 59 1 0 26 60 1 0 27 28 1 0 27 32 1 0 28 29 1 0 28 31 1 0 29 30 1 0 29 61 1 0 29 62 1 0 30 63 1 0 30 64 1 0 31 65 1 0 31 66 1 0 31 67 1 0 32 68 1 0 32 69 1 0 32 70 1 0 33 71 1 0 33 72 1 0 33 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 35 77 1 0 36 78 1 0 36 79 1 0 36 80 1 0 37 38 2 0 37 39 1 0 39 81 1 0 M END > Phyto_00324 > Epibetulinic acid $$$$ Phyto_00325 SciTegic07211614013D 35 37 0 0 0 0 999 V2000 1.4783 -1.9641 0.0344 C 0 0 0.0576 -1.5492 0.4246 C 0 0 2 0 0 0 -0.6212 -2.3914 0.2903 H 0 0 -0.3718 -0.3892 -0.4829 C 0 0 2 0 0 0 -0.2670 -0.6821 -1.5275 H 0 0 0.4703 0.7317 -0.2106 O 0 0 1.8132 0.5260 -0.1882 C 0 0 2.6533 1.6299 -0.2854 C 0 0 4.0287 1.4658 -0.2583 C 0 0 4.5709 0.1958 -0.1338 C 0 0 3.7349 -0.9050 -0.0389 C 0 0 2.3549 -0.7416 -0.0673 C 0 0 4.2665 -2.1498 0.0826 O 0 0 4.8451 2.5481 -0.3532 O 0 0 -1.8068 -0.0269 -0.1989 C 0 0 -2.8191 -0.5585 -0.9759 C 0 0 -4.1390 -0.2264 -0.7161 C 0 0 -4.4422 0.6426 0.3276 C 0 0 -3.4223 1.1764 1.0990 C 0 0 -2.1080 0.8361 0.8384 C 0 0 -5.7361 0.9715 0.5865 O 0 0 -5.1361 -0.7489 -1.4793 O 0 0 0.0370 -1.1261 1.7894 O 0 0 1.8806 -2.6368 0.7919 H 0 0 1.4555 -2.4744 -0.9285 H 0 0 2.2318 2.6195 -0.3828 H 0 0 5.6427 0.0648 -0.1114 H 0 0 4.4287 -2.5923 -0.7617 H 0 0 5.0739 2.9440 0.4989 H 0 0 -2.5812 -1.2330 -1.7851 H 0 0 -3.6546 1.8546 1.9068 H 0 0 -1.3144 1.2491 1.4434 H 0 0 -6.1741 0.3805 1.2141 H 0 0 -5.3609 -0.2139 -2.2528 H 0 0 0.2986 -1.8128 2.4180 H 0 0 1 12 1 0 1 2 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 4 1 0 2 23 1 0 4 5 1 0 4 6 1 0 4 15 1 0 6 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 26 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 27 1 0 11 12 2 0 11 13 1 0 13 28 1 0 14 29 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 30 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 31 1 0 20 32 1 0 21 33 1 0 22 34 1 0 23 35 1 0 M END > Phyto_00325 > (-)-Epicatechin $$$$ Phyto_00326 SciTegic07211614013D 50 53 0 0 0 0 999 V2000 -1.9143 0.9654 -1.8871 C 0 0 -1.1889 -0.2756 -1.3611 C 0 0 2 0 0 0 -0.9031 -0.9155 -2.1959 H 0 0 -2.1444 -1.0337 -0.4308 C 0 0 2 0 0 0 -3.0731 -1.2528 -0.9577 H 0 0 -2.4175 -0.2092 0.7029 O 0 0 -2.7854 1.0791 0.4774 C 0 0 -3.3930 1.7845 1.5103 C 0 0 -3.7753 3.1032 1.3257 C 0 0 -3.5522 3.7231 0.1056 C 0 0 -2.9488 3.0207 -0.9250 C 0 0 -2.5654 1.6974 -0.7408 C 0 0 -2.7307 3.6282 -2.1209 O 0 0 -4.3684 3.7880 2.3386 O 0 0 -1.5003 -2.3194 0.0200 C 0 0 -1.7591 -3.4955 -0.6590 C 0 0 -1.1673 -4.6784 -0.2460 C 0 0 -0.3131 -4.6791 0.8525 C 0 0 -0.0580 -3.4968 1.5286 C 0 0 -0.6475 -2.3191 1.1082 C 0 0 0.2697 -5.8376 1.2618 O 0 0 -1.4204 -5.8362 -0.9131 O 0 0 -0.0040 0.1258 -0.6241 O 0 0 1.1412 0.2441 -1.3244 C 0 0 1.1504 0.0131 -2.5172 O 0 0 2.3846 0.6479 -0.6418 C 0 0 2.3754 0.9138 0.7303 C 0 0 3.5431 1.2874 1.3682 C 0 0 4.7257 1.4092 0.6434 C 0 0 4.7367 1.1500 -0.7247 C 0 0 3.5730 0.7709 -1.3669 C 0 0 5.8936 1.2695 -1.4296 O 0 0 5.8712 1.7822 1.2721 O 0 0 3.5360 1.5414 2.7043 O 0 0 -1.1975 1.6240 -2.3775 H 0 0 -2.6774 0.6628 -2.6043 H 0 0 -3.5674 1.3023 2.4608 H 0 0 -3.8484 4.7513 -0.0411 H 0 0 -3.4606 3.5351 -2.7483 H 0 0 -5.3327 3.7167 2.3498 H 0 0 -2.4221 -3.4922 -1.5114 H 0 0 0.6045 -3.4945 2.3815 H 0 0 -0.4447 -1.3975 1.6335 H 0 0 1.1247 -6.0159 0.8466 H 0 0 -0.8071 -6.0138 -1.6394 H 0 0 1.4575 0.8235 1.2922 H 0 0 3.5820 0.5703 -2.4280 H 0 0 6.0416 2.1521 -1.7959 H 0 0 6.0156 2.7381 1.2919 H 0 0 3.3471 2.4629 2.9285 H 0 0 1 12 1 0 1 2 1 0 1 35 1 0 1 36 1 0 2 3 1 0 2 4 1 0 2 23 1 0 4 5 1 0 4 6 1 0 4 15 1 0 6 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 37 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 38 1 0 11 12 2 0 11 13 1 0 13 39 1 0 14 40 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 41 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 42 1 0 20 43 1 0 21 44 1 0 22 45 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 31 1 0 26 27 2 0 27 28 1 0 27 46 1 0 28 29 2 0 28 34 1 0 29 30 1 0 29 33 1 0 30 31 2 0 30 32 1 0 31 47 1 0 32 48 1 0 33 49 1 0 34 50 1 0 M END > Phyto_00326 > (-)-Epicatechin 3-gallate $$$$ Phyto_00327 SciTegic07211614013D 36 38 0 0 0 0 999 V2000 1.7556 -1.9767 0.3434 C 0 0 0.3074 -1.5619 0.6150 C 0 0 2 0 0 0 -0.3328 -2.4441 0.6194 H 0 0 -0.1367 -0.6063 -0.4998 C 0 0 2 0 0 0 0.0145 -1.0782 -1.4706 H 0 0 0.6512 0.5819 -0.4146 O 0 0 1.9995 0.4445 -0.3203 C 0 0 2.7986 1.5480 -0.5991 C 0 0 4.1779 1.4519 -0.5117 C 0 0 4.7652 0.2509 -0.1439 C 0 0 3.9702 -0.8494 0.1334 C 0 0 2.5863 -0.7547 0.0435 C 0 0 4.5458 -2.0264 0.4938 O 0 0 4.9541 2.5330 -0.7865 O 0 0 -1.5935 -0.2630 -0.3237 C 0 0 -2.5565 -0.9640 -1.0251 C 0 0 -3.8977 -0.6477 -0.8699 C 0 0 -4.2738 0.3689 -0.0001 C 0 0 -3.3025 1.0710 0.7036 C 0 0 -1.9631 0.7517 0.5391 C 0 0 -3.6651 2.0701 1.5521 O 0 0 -5.5893 0.6795 0.1583 O 0 0 -4.8440 -1.3343 -1.5646 O 0 0 0.2248 -0.8996 1.8785 O 0 0 1.7849 -2.6537 -0.5104 H 0 0 2.1585 -2.4828 1.2207 H 0 0 2.3420 2.4839 -0.8854 H 0 0 5.8401 0.1735 -0.0733 H 0 0 4.6745 -2.1258 1.4470 H 0 0 5.1418 3.0881 -0.0173 H 0 0 -2.2637 -1.7561 -1.6983 H 0 0 -1.2077 1.2969 1.0856 H 0 0 -3.7123 2.9417 1.1359 H 0 0 -5.9115 1.3520 -0.4574 H 0 0 -5.1789 -2.1165 -1.1053 H 0 0 0.4920 -1.4485 2.6285 H 0 0 1 12 1 0 1 2 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 4 1 0 2 24 1 0 4 5 1 0 4 6 1 0 4 15 1 0 6 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 27 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 28 1 0 11 12 2 0 11 13 1 0 13 29 1 0 14 30 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 31 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 22 1 0 19 20 2 0 19 21 1 0 20 32 1 0 21 33 1 0 22 34 1 0 23 35 1 0 24 36 1 0 M END > Phyto_00327 > (-)-Epigallocatechin $$$$ Phyto_00328 SciTegic07211614013D 51 54 0 0 0 0 999 V2000 -3.1695 3.5598 -1.9953 O 0 0 -3.3076 2.8731 -0.8308 C 0 0 -2.7845 1.5902 -0.7177 C 0 0 -2.0788 0.9883 -1.9064 C 0 0 -1.2221 -0.1961 -1.4522 C 0 0 1 0 0 0 -0.8848 -0.7605 -2.3217 H 0 0 -0.0740 0.2876 -0.7064 O 0 0 1.0501 0.5358 -1.4067 C 0 0 2.2557 1.0293 -0.7155 C 0 0 2.2320 1.2455 0.6651 C 0 0 3.3653 1.7021 1.3113 C 0 0 3.3446 1.9073 2.6556 O 0 0 4.5261 1.9586 0.5863 C 0 0 5.6369 2.4132 1.2232 O 0 0 4.5508 1.7496 -0.7902 C 0 0 5.6862 2.0011 -1.4953 O 0 0 3.4224 1.2872 -1.4406 C 0 0 1.0705 0.3530 -2.6078 O 0 0 -2.0811 -1.0950 -0.5537 C 0 0 1 0 0 0 -2.9900 -1.3824 -1.0823 H 0 0 -1.3020 -2.3285 -0.1761 C 0 0 -1.4656 -3.4952 -0.8991 C 0 0 -0.7502 -4.6323 -0.5552 C 0 0 -0.9119 -5.7797 -1.2671 O 0 0 0.1279 -4.5993 0.5215 C 0 0 0.8273 -5.7148 0.8660 O 0 0 0.2937 -3.4226 1.2423 C 0 0 1.1556 -3.3839 2.2936 O 0 0 -0.4254 -2.2900 0.8920 C 0 0 -2.4209 -0.3615 0.6238 O 0 0 -2.9221 0.8918 0.4689 C 0 0 -3.5879 1.4758 1.5410 C 0 0 -4.1112 2.7533 1.4264 C 0 0 -4.7622 3.3188 2.4768 O 0 0 -3.9702 3.4541 0.2383 C 0 0 -2.3663 4.0961 -2.0427 H 0 0 -2.8172 0.6449 -2.6310 H 0 0 -1.4401 1.7410 -2.3685 H 0 0 1.3304 1.0516 1.2272 H 0 0 3.0728 2.7989 2.9132 H 0 0 5.6930 3.3771 1.2764 H 0 0 5.7490 2.9061 -1.8301 H 0 0 3.4422 1.1249 -2.5082 H 0 0 -2.1512 -3.5212 -1.7331 H 0 0 -0.3070 -5.8660 -2.0167 H 0 0 1.6839 -5.7939 0.4243 H 0 0 0.7532 -3.6183 3.1410 H 0 0 -0.3001 -1.3764 1.4541 H 0 0 -3.6979 0.9308 2.4669 H 0 0 -4.1880 3.8208 3.0712 H 0 0 -4.3757 4.4509 0.1466 H 0 0 1 2 1 0 1 36 1 0 2 35 1 0 2 3 2 0 3 4 1 0 3 31 1 0 4 5 1 0 4 37 1 0 4 38 1 0 5 6 1 0 5 7 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 17 1 0 9 10 2 0 10 11 1 0 10 39 1 0 11 12 1 0 11 13 2 0 12 40 1 0 13 14 1 0 13 15 1 0 14 41 1 0 15 16 1 0 15 17 2 0 16 42 1 0 17 43 1 0 19 20 1 0 19 21 1 0 19 30 1 0 21 29 1 0 21 22 2 0 22 23 1 0 22 44 1 0 23 24 1 0 23 25 2 0 24 45 1 0 25 26 1 0 25 27 1 0 26 46 1 0 27 28 1 0 27 29 2 0 28 47 1 0 29 48 1 0 30 31 1 0 31 32 2 0 32 33 1 0 32 49 1 0 33 34 1 0 33 35 2 0 34 50 1 0 35 51 1 0 M END > Phyto_00328 > (-)-Epigallocatechin 3-gallate $$$$ Phyto_00329 SciTegic07211614013D 43 43 0 0 0 0 999 V2000 -3.1115 -2.1006 2.0413 C 0 0 -3.6788 -1.6795 0.9382 C 0 0 -3.3602 -2.3464 -0.3751 C 0 0 2 0 0 0 -2.6823 -3.1825 -0.2030 H 0 0 -2.6959 -1.3359 -1.3124 C 0 0 -1.3566 -0.9343 -0.7502 C 0 0 -1.2111 0.2217 -0.1898 N 0 0 -2.3337 1.0644 -0.0030 O 0 0 -1.9912 2.4361 0.5605 S 0 0 -3.2286 3.0680 0.8582 O 0 0 -0.9716 2.2291 1.5284 O 0 0 -1.3578 3.2405 -0.5656 O 0 0 0.0110 -2.0402 -0.8567 S 0 0 1.2854 -1.0430 -0.0457 C 0 0 1 0 0 0 0.9379 -0.7432 0.9430 H 0 0 2.5679 -1.8676 0.0923 C 0 0 1 0 0 0 2.8936 -2.2021 -0.8926 H 0 0 3.6591 -0.9981 0.7244 C 0 0 2 0 0 0 3.3556 -0.7056 1.7296 H 0 0 3.8620 0.2528 -0.1360 C 0 0 1 0 0 0 4.2139 -0.0388 -1.1255 H 0 0 2.5296 0.9955 -0.2652 C 0 0 2 0 0 0 2.1986 1.3224 0.7206 H 0 0 1.5512 0.1210 -0.8309 O 0 0 2.7105 2.2140 -1.1727 C 0 0 1.4990 2.9714 -1.2002 O 0 0 4.8266 1.1066 0.4827 O 0 0 4.8807 -1.7367 0.7898 O 0 0 2.3190 -3.0019 0.9251 O 0 0 -4.5671 -2.8266 -0.9707 O 0 0 -3.2761 -1.5724 2.9688 H 0 0 -2.4793 -2.9760 2.0232 H 0 0 -4.3749 -0.8543 0.9699 H 0 0 -2.5570 -1.7880 -2.2944 H 0 0 -3.3303 -0.4544 -1.4047 H 0 0 -1.0999 4.1372 -0.3116 H 0 0 3.5192 2.8359 -0.7889 H 0 0 2.9547 1.8823 -2.1819 H 0 0 1.5411 3.7605 -1.7576 H 0 0 5.6951 0.6982 0.6008 H 0 0 4.8229 -2.5469 1.3144 H 0 0 1.6340 -3.5950 0.5874 H 0 0 -4.4374 -3.2685 -1.8210 H 0 0 1 2 2 0 1 31 1 0 1 32 1 0 2 3 1 0 2 33 1 0 3 4 1 0 3 5 1 0 3 30 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 36 1 0 13 14 1 0 14 15 1 0 14 24 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 29 1 0 18 19 1 0 18 20 1 0 18 28 1 0 20 21 1 0 20 22 1 0 20 27 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 25 37 1 0 25 38 1 0 26 39 1 0 27 40 1 0 28 41 1 0 29 42 1 0 30 43 1 0 M END > Phyto_00329 > Epiprogoitrin $$$$ Phyto_00330 SciTegic07211614013D 48 51 0 0 0 0 999 V2000 -1.8737 0.0066 2.5283 C 0 0 -2.2801 0.9437 1.4203 C 0 0 -1.3661 1.4978 0.6629 C 0 0 0.0917 1.1980 0.8994 C 0 0 0.7344 0.9420 -0.3510 O 0 0 2.0591 0.6533 -0.3147 C 0 0 2.4926 -0.6725 -0.1884 C 0 0 1.5294 -1.7697 -0.0933 C 0 0 2.0079 -3.0361 0.0273 C 0 0 3.3986 -3.2600 0.0576 C 0 0 3.8130 -4.4003 0.1657 O 0 0 4.2791 -2.2509 -0.0299 O 0 0 3.8726 -0.9666 -0.1517 C 0 0 4.8002 0.0543 -0.2404 C 0 0 4.3806 1.3732 -0.3664 C 0 0 3.0064 1.6720 -0.4084 C 0 0 2.9254 3.1331 -0.5406 C 0 0 4.1887 3.5748 -0.5734 C 0 0 5.0451 2.5422 -0.4712 O 0 0 -3.7379 1.2435 1.1838 C 0 0 -4.3430 0.1592 0.2899 C 0 0 -5.8231 0.4636 0.0497 C 0 0 -6.5967 -0.4593 -0.8941 C 0 0 -6.7830 -0.4826 0.5243 O 0 0 -7.7043 0.1608 -1.7482 C 0 0 -5.8376 -1.6237 -1.5334 C 0 0 -1.8334 -1.0131 2.1453 H 0 0 -0.8913 0.2926 2.9041 H 0 0 -2.6024 0.0624 3.3370 H 0 0 -1.6573 2.1694 -0.1312 H 0 0 0.5647 2.0528 1.3828 H 0 0 0.1829 0.3215 1.5409 H 0 0 0.4668 -1.5784 -0.1179 H 0 0 1.3238 -3.8687 0.1002 H 0 0 5.8554 -0.1740 -0.2120 H 0 0 2.0276 3.7301 -0.6029 H 0 0 4.4787 4.6108 -0.6686 H 0 0 -3.8348 2.2131 0.6952 H 0 0 -4.2643 1.2633 2.1380 H 0 0 -4.2461 -0.8103 0.7784 H 0 0 -3.8166 0.1395 -0.6644 H 0 0 -6.0979 1.5182 0.0671 H 0 0 -7.2795 0.9332 -2.3893 H 0 0 -8.1628 -0.6119 -2.3654 H 0 0 -8.4598 0.6027 -1.0986 H 0 0 -5.4481 -2.2763 -0.7520 H 0 0 -6.5131 -2.1890 -2.1755 H 0 0 -5.0107 -1.2356 -2.1282 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 6 16 1 0 6 7 2 0 7 13 1 0 7 8 1 0 8 9 2 0 8 33 1 0 9 10 1 0 9 34 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 35 1 0 15 19 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 36 1 0 18 19 1 0 18 37 1 0 20 21 1 0 20 38 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 22 24 1 0 22 23 1 0 22 42 1 0 23 24 1 0 23 25 1 0 23 26 1 0 25 43 1 0 25 44 1 0 25 45 1 0 26 46 1 0 26 47 1 0 26 48 1 0 M END > Phyto_00330 > Epoxybergamottin $$$$ Phyto_00331 SciTegic07211614013D 80 86 0 0 0 0 999 V2000 4.6270 2.0087 2.0739 C 0 0 4.8237 2.3893 0.6051 C 0 0 6.1234 3.1823 0.4534 C 0 0 4.8989 1.1195 -0.2451 C 0 0 1 0 0 0 5.1448 1.3875 -1.2726 H 0 0 5.9753 0.2148 0.3025 C 0 0 7.0413 0.6797 0.6467 O 0 0 5.7517 -1.1101 0.4096 N 0 0 6.5849 -2.1002 1.1024 C 0 0 5.9981 -3.4855 0.7358 C 0 0 4.4858 -3.1608 0.5756 C 0 0 4.5316 -1.7776 -0.0922 C 0 0 1 0 0 0 4.5625 -1.8649 -1.1782 H 0 0 3.3588 -0.8999 0.3401 C 0 0 1 0 0 0 3.5998 0.4402 -0.2185 N 0 0 2.4495 0.8894 -0.7519 C 0 0 2.2362 2.0194 -1.1370 O 0 0 1.4703 -0.2590 -0.7872 C 0 0 2 0 0 0 2.1151 -1.3757 -0.1591 O 0 0 1.1214 -0.6041 -2.2363 C 0 0 2.3760 -1.0985 -2.9591 C 0 0 0.0553 -1.7013 -2.2568 C 0 0 0.2546 0.0960 -0.0509 N 0 0 -0.5455 1.0806 -0.5058 C 0 0 -0.2172 1.7287 -1.4769 O 0 0 -1.8480 1.3760 0.1921 C 0 0 1 0 0 0 -1.6538 1.6638 1.2254 H 0 0 -2.5761 2.5134 -0.5333 C 0 0 -3.8803 2.7112 0.1062 N 0 0 -4.7662 1.5635 -0.0411 C 0 0 2 0 0 0 -5.1946 1.6195 -1.0419 H 0 0 -5.9295 1.6940 0.9516 C 0 0 -6.7758 0.4491 0.8970 C 0 0 -8.0424 0.1589 1.1751 C 0 0 -8.2892 -1.1861 0.9473 N 0 0 -7.1608 -1.8083 0.5055 C 0 0 -6.7793 -3.0944 0.1256 C 0 0 -5.4623 -3.2803 -0.2786 C 0 0 -4.5072 -2.2674 -0.3319 C 0 0 -4.8493 -0.9865 0.0209 C 0 0 -6.1852 -0.8087 0.4546 C 0 0 -4.0408 0.2476 0.0555 C 0 0 -2.7273 0.1549 0.1627 C 0 0 -4.5241 3.9389 -0.3799 C 0 0 3.3108 -0.8271 1.7665 O 0 0 5.4922 1.4445 2.4220 H 0 0 4.5184 2.9133 2.6722 H 0 0 3.7303 1.3972 2.1738 H 0 0 3.9845 3.0001 0.2725 H 0 0 6.3434 3.3201 -0.6052 H 0 0 6.0129 4.1557 0.9312 H 0 0 6.9396 2.6360 0.9261 H 0 0 7.6171 -2.0274 0.7599 H 0 0 6.5346 -1.9446 2.1800 H 0 0 6.1595 -4.2024 1.5409 H 0 0 6.4192 -3.8523 -0.2002 H 0 0 3.9929 -3.1091 1.5464 H 0 0 3.9959 -3.8897 -0.0700 H 0 0 0.7386 0.2840 -2.7392 H 0 0 2.7589 -1.9866 -2.4562 H 0 0 2.1274 -1.3444 -3.9915 H 0 0 3.1356 -0.3169 -2.9445 H 0 0 0.4049 -2.5584 -1.6812 H 0 0 -0.8667 -1.3203 -1.8175 H 0 0 -0.1319 -2.0068 -3.2862 H 0 0 0.0254 -0.3776 0.7641 H 0 0 -1.9896 3.4293 -0.4603 H 0 0 -2.7181 2.2482 -1.5809 H 0 0 -5.5347 1.8213 1.9596 H 0 0 -6.5378 2.5590 0.6872 H 0 0 -8.7749 0.8695 1.5286 H 0 0 -9.1447 -1.6226 1.0834 H 0 0 -7.4808 -3.9154 0.1445 H 0 0 -5.1597 -4.2751 -0.5708 H 0 0 -3.5016 -2.4869 -0.6591 H 0 0 -2.2728 -0.8224 0.2306 H 0 0 -5.4333 4.1235 0.1923 H 0 0 -3.8413 4.7798 -0.2583 H 0 0 -4.7753 3.8244 -1.4344 H 0 0 2.6179 -0.2451 2.1075 H 0 0 1 2 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 3 1 0 2 4 1 0 2 49 1 0 3 50 1 0 3 51 1 0 3 52 1 0 4 5 1 0 4 15 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 12 1 0 8 9 1 0 9 10 1 0 9 53 1 0 9 54 1 0 10 11 1 0 10 55 1 0 10 56 1 0 11 12 1 0 11 57 1 0 11 58 1 0 12 13 1 0 12 14 1 0 14 19 1 0 14 15 1 0 14 45 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 20 1 0 18 23 1 0 20 21 1 0 20 22 1 0 20 59 1 0 21 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 22 64 1 0 22 65 1 0 23 24 1 0 23 66 1 0 24 25 2 0 24 26 1 0 26 27 1 0 26 43 1 0 26 28 1 0 28 29 1 0 28 67 1 0 28 68 1 0 29 30 1 0 29 44 1 0 30 31 1 0 30 42 1 0 30 32 1 0 32 33 1 0 32 69 1 0 32 70 1 0 33 41 1 0 33 34 2 0 34 35 1 0 34 71 1 0 35 36 1 0 35 72 1 0 36 41 1 0 36 37 2 0 37 38 1 0 37 73 1 0 38 39 2 0 38 74 1 0 39 40 1 0 39 75 1 0 40 41 2 0 40 42 1 0 42 43 2 0 43 76 1 0 44 77 1 0 44 78 1 0 44 79 1 0 45 80 1 0 M END > Phyto_00331 > Ergocornine $$$$ Phyto_00332 SciTegic07211614013D 84 91 0 0 0 0 999 V2000 -0.0295 -2.4696 2.0617 C 0 0 -1.1055 -1.3841 2.1306 C 0 0 -2.3867 -1.9729 2.7245 C 0 0 -1.3908 -0.8587 0.7222 C 0 0 2 0 0 0 -2.3599 0.2957 0.7895 C 0 0 -2.1668 1.3542 1.3491 O 0 0 -3.4734 -0.0508 0.1234 N 0 0 -4.7234 0.7128 0.0420 C 0 0 2 0 0 0 -4.8824 1.2502 0.9769 H 0 0 -5.8735 -0.2302 -0.1970 C 0 0 -6.9972 0.2171 -0.2868 O 0 0 -5.6835 -1.5562 -0.3126 N 0 0 -6.6861 -2.5378 -0.7514 C 0 0 -5.9792 -3.9069 -0.8462 C 0 0 -4.4805 -3.5190 -0.9669 C 0 0 -4.4160 -2.2708 -0.0566 C 0 0 1 0 0 0 -4.3100 -2.5508 0.9915 H 0 0 -3.2666 -1.3639 -0.5068 C 0 0 2 0 0 0 -2.0134 -1.8811 -0.0644 O 0 0 -3.2797 -1.2299 -1.9294 O 0 0 -4.6357 1.7130 -1.1125 C 0 0 -3.5652 2.7311 -0.8149 C 0 0 -3.8865 3.8956 -0.1429 C 0 0 -2.9038 4.8275 0.1339 C 0 0 -1.6014 4.5990 -0.2693 C 0 0 -1.2811 3.4369 -0.9459 C 0 0 -2.2630 2.5031 -1.2189 C 0 0 -0.1430 -0.4280 0.0870 N 0 0 0.5963 0.5494 0.6479 C 0 0 0.2286 1.0723 1.6786 O 0 0 1.8800 0.9925 -0.0056 C 0 0 1 0 0 0 1.6705 1.3744 -1.0047 H 0 0 2.5379 2.0891 0.8397 C 0 0 3.8290 2.4292 0.2343 N 0 0 4.7815 1.3268 0.2683 C 0 0 2 0 0 0 5.2043 1.3034 1.2726 H 0 0 5.9364 1.6286 -0.6966 C 0 0 6.8552 0.4369 -0.7653 C 0 0 8.1373 0.2528 -1.0623 C 0 0 8.4634 -1.0918 -0.9737 N 0 0 7.3735 -1.8222 -0.6075 C 0 0 7.0688 -3.1612 -0.3664 C 0 0 5.7646 -3.4657 0.0062 C 0 0 4.7507 -2.5221 0.1573 C 0 0 5.0164 -1.1934 -0.0579 C 0 0 6.3400 -0.8928 -0.4605 C 0 0 4.1358 -0.0125 0.0298 C 0 0 2.8304 -0.1709 -0.0965 C 0 0 4.3977 3.6355 0.8503 C 0 0 0.1738 -2.8438 3.0651 H 0 0 0.8832 -2.0500 1.6386 H 0 0 -0.3789 -3.2881 1.4324 H 0 0 -0.7561 -0.5655 2.7599 H 0 0 -2.1835 -2.3472 3.7278 H 0 0 -3.1533 -1.1996 2.7736 H 0 0 -2.7361 -2.7915 2.0952 H 0 0 -7.0786 -2.2551 -1.7283 H 0 0 -7.4987 -2.5898 -0.0268 H 0 0 -6.3091 -4.4505 -1.7314 H 0 0 -6.1533 -4.4966 0.0538 H 0 0 -4.2228 -3.2672 -1.9957 H 0 0 -3.8379 -4.3137 -0.5879 H 0 0 -2.6016 -0.6331 -2.2745 H 0 0 -4.3885 1.1844 -2.0332 H 0 0 -5.5947 2.2177 -1.2296 H 0 0 -4.9047 4.0758 0.1688 H 0 0 -3.1540 5.7353 0.6628 H 0 0 -0.8341 5.3283 -0.0554 H 0 0 -0.2636 3.2585 -1.2609 H 0 0 -2.0128 1.5951 -1.7475 H 0 0 0.1511 -0.8462 -0.7373 H 0 0 1.8980 2.9713 0.8578 H 0 0 2.6939 1.7250 1.8552 H 0 0 5.5362 1.8367 -1.6889 H 0 0 6.4917 2.4958 -0.3391 H 0 0 8.8267 1.0383 -1.3344 H 0 0 9.3436 -1.4604 -1.1479 H 0 0 7.8179 -3.9328 -0.4651 H 0 0 5.5214 -4.5016 0.1911 H 0 0 3.7595 -2.8336 0.4521 H 0 0 2.4350 -1.1610 -0.2691 H 0 0 5.2951 3.9321 0.3073 H 0 0 3.6662 4.4426 0.8116 H 0 0 4.6538 3.4268 1.8890 H 0 0 1 2 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 3 1 0 2 4 1 0 2 53 1 0 3 54 1 0 3 55 1 0 3 56 1 0 4 19 1 0 4 5 1 0 4 28 1 0 5 6 2 0 5 7 1 0 7 18 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 21 1 0 10 11 2 0 10 12 1 0 12 16 1 0 12 13 1 0 13 14 1 0 13 57 1 0 13 58 1 0 14 15 1 0 14 59 1 0 14 60 1 0 15 16 1 0 15 61 1 0 15 62 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 63 1 0 21 22 1 0 21 64 1 0 21 65 1 0 22 27 1 0 22 23 2 0 23 24 1 0 23 66 1 0 24 25 2 0 24 67 1 0 25 26 1 0 25 68 1 0 26 27 2 0 26 69 1 0 27 70 1 0 28 29 1 0 28 71 1 0 29 30 2 0 29 31 1 0 31 32 1 0 31 48 1 0 31 33 1 0 33 34 1 0 33 72 1 0 33 73 1 0 34 35 1 0 34 49 1 0 35 36 1 0 35 47 1 0 35 37 1 0 37 38 1 0 37 74 1 0 37 75 1 0 38 46 1 0 38 39 2 0 39 40 1 0 39 76 1 0 40 41 1 0 40 77 1 0 41 46 1 0 41 42 2 0 42 43 1 0 42 78 1 0 43 44 2 0 43 79 1 0 44 45 1 0 44 80 1 0 45 46 2 0 45 47 1 0 47 48 2 0 48 81 1 0 49 82 1 0 49 83 1 0 49 84 1 0 M END > Phyto_00332 > Ergocristine $$$$ Phyto_00333 SciTegic07211614013D 47 50 0 0 0 0 999 V2000 5.8480 -0.1897 -0.3101 C 0 0 4.7457 0.6329 0.3601 C 0 0 1 0 0 0 4.7350 0.4229 1.4296 H 0 0 5.0129 2.1225 0.1354 C 0 0 5.1426 2.3773 -1.2647 O 0 0 3.4488 0.2764 -0.2206 N 0 0 2.7667 -0.7848 0.2540 C 0 0 3.2267 -1.4446 1.1618 O 0 0 1.4327 -1.1515 -0.3433 C 0 0 1 0 0 0 1.5518 -1.3631 -1.4059 H 0 0 0.8698 -2.3866 0.3693 C 0 0 -0.4678 -2.6602 -0.1643 N 0 0 -1.4265 -1.6033 0.1319 C 0 0 2 0 0 0 -1.7476 -1.7460 1.1637 H 0 0 -2.6700 -1.7741 -0.7516 C 0 0 -3.6041 -0.6134 -0.5295 C 0 0 -4.9117 -0.4182 -0.6627 C 0 0 -5.2401 0.8864 -0.3280 N 0 0 -4.1265 1.5758 0.0463 C 0 0 -3.8126 2.8654 0.4734 C 0 0 -2.4804 3.1401 0.7606 C 0 0 -1.4467 2.2124 0.6523 C 0 0 -1.7217 0.9298 0.2359 C 0 0 -3.0744 0.6621 -0.0615 C 0 0 -0.8223 -0.2265 0.0572 C 0 0 0.4642 -0.0145 -0.1574 C 0 0 -0.9623 -3.9641 0.2976 C 0 0 5.8587 0.0202 -1.3797 H 0 0 6.8129 0.0755 0.1219 H 0 0 5.6576 -1.2510 -0.1501 H 0 0 4.1828 2.7049 0.5353 H 0 0 5.9343 2.4070 0.6435 H 0 0 5.3136 3.3041 -1.4816 H 0 0 3.0809 0.8041 -0.9466 H 0 0 0.8049 -2.1940 1.4401 H 0 0 1.5183 -3.2442 0.1899 H 0 0 -3.1765 -2.7034 -0.4908 H 0 0 -2.3704 -1.8044 -1.7991 H 0 0 -5.6176 -1.1681 -0.9880 H 0 0 -6.1370 1.2551 -0.3528 H 0 0 -4.5758 3.6224 0.5775 H 0 0 -2.2305 4.1380 1.0895 H 0 0 -0.4338 2.4985 0.8944 H 0 0 0.8303 1.0007 -0.1997 H 0 0 -1.9024 -4.1944 -0.2035 H 0 0 -0.2277 -4.7348 0.0641 H 0 0 -1.1237 -3.9305 1.3751 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 4 1 0 2 6 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 26 1 0 9 11 1 0 11 12 1 0 11 35 1 0 11 36 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 25 1 0 13 15 1 0 15 16 1 0 15 37 1 0 15 38 1 0 16 24 1 0 16 17 2 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 24 1 0 19 20 2 0 20 21 1 0 20 41 1 0 21 22 2 0 21 42 1 0 22 23 1 0 22 43 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 44 1 0 27 45 1 0 27 46 1 0 27 47 1 0 M END > Phyto_00333 > Ergometrine $$$$ Phyto_00334 SciTegic07211614013D 78 85 0 0 0 0 999 V2000 0.7814 1.5606 2.5559 C 0 0 1.1988 0.8702 1.2559 C 0 0 2 0 0 0 2.1412 -0.2699 1.5570 C 0 0 1.8711 -1.2698 2.1880 O 0 0 3.3330 0.0170 1.0031 N 0 0 4.6063 -0.6586 1.2713 C 0 0 2 0 0 0 4.7854 -0.6773 2.3463 H 0 0 5.7395 0.0676 0.5889 C 0 0 6.8075 -0.4854 0.4325 O 0 0 5.5645 1.3311 0.1535 N 0 0 6.4540 2.1302 -0.7265 C 0 0 5.8885 3.5716 -0.7151 C 0 0 4.3623 3.3160 -0.5611 C 0 0 4.3408 2.1218 0.4056 C 0 0 1 0 0 0 4.3152 2.4678 1.4388 H 0 0 3.1660 1.1867 0.1258 C 0 0 2 0 0 0 1.9126 1.7909 0.4194 O 0 0 3.1939 0.7721 -1.2414 O 0 0 4.5347 -2.0935 0.7450 C 0 0 4.2074 -2.0733 -0.7259 C 0 0 2.8985 -2.2224 -1.1449 C 0 0 2.5978 -2.1995 -2.4939 C 0 0 3.6070 -2.0365 -3.4244 C 0 0 4.9165 -1.8926 -3.0056 C 0 0 5.2167 -1.9112 -1.6564 C 0 0 0.0149 0.3697 0.5529 N 0 0 -0.7832 -0.5426 1.1422 C 0 0 -0.5214 -0.9491 2.2545 O 0 0 -2.0010 -1.0575 0.4191 C 0 0 1 0 0 0 -1.7003 -1.5291 -0.5164 H 0 0 -2.7318 -2.0772 1.2999 C 0 0 -3.9616 -2.4853 0.6142 N 0 0 -4.9149 -1.3942 0.4577 C 0 0 2 0 0 0 -5.4211 -1.2748 1.4156 H 0 0 -5.9858 -1.7893 -0.5685 C 0 0 -6.9052 -0.6218 -0.8082 C 0 0 -8.1607 -0.4759 -1.2184 C 0 0 -8.4927 0.8685 -1.2831 N 0 0 -7.4326 1.6384 -0.9099 C 0 0 -7.1462 2.9965 -0.7777 C 0 0 -5.8736 3.3445 -0.3397 C 0 0 -4.8745 2.4268 -0.0221 C 0 0 -5.1246 1.0785 -0.1383 C 0 0 -6.4150 0.7345 -0.5924 C 0 0 -4.2531 -0.0793 0.1410 C 0 0 -2.9409 0.0829 0.1336 C 0 0 -4.5825 -3.6346 1.2862 C 0 0 0.1169 2.3939 2.3276 H 0 0 1.6674 1.9328 3.0703 H 0 0 0.2626 0.8470 3.1960 H 0 0 6.4483 1.7329 -1.7415 H 0 0 7.4674 2.1215 -0.3252 H 0 0 6.1053 4.0827 -1.6531 H 0 0 6.2765 4.1363 0.1327 H 0 0 3.9126 3.0514 -1.5181 H 0 0 3.8641 4.1811 -0.1236 H 0 0 2.5026 0.1372 -1.4741 H 0 0 5.4959 -2.5845 0.8966 H 0 0 3.7591 -2.6393 1.2823 H 0 0 2.1105 -2.3534 -0.4181 H 0 0 1.5746 -2.3116 -2.8211 H 0 0 3.3724 -2.0213 -4.4785 H 0 0 5.7051 -1.7653 -3.7326 H 0 0 6.2398 -1.7988 -1.3292 H 0 0 -0.1945 0.6948 -0.3366 H 0 0 -2.0948 -2.9474 1.4586 H 0 0 -2.9773 -1.6229 2.2598 H 0 0 -5.5047 -2.0811 -1.5021 H 0 0 -6.5682 -2.6258 -0.1825 H 0 0 -8.8273 -1.2887 -1.4661 H 0 0 -9.3579 1.2125 -1.5552 H 0 0 -7.8854 3.7498 -1.0066 H 0 0 -5.6444 4.3951 -0.2387 H 0 0 -3.9081 2.7721 0.3142 H 0 0 -2.5329 1.0565 -0.0942 H 0 0 -4.8917 -3.3448 2.2904 H 0 0 -5.4535 -3.9607 0.7178 H 0 0 -3.8630 -4.4510 1.3489 H 0 0 1 2 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 17 1 0 2 3 1 0 2 26 1 0 3 4 2 0 3 5 1 0 5 16 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 19 1 0 8 9 2 0 8 10 1 0 10 14 1 0 10 11 1 0 11 12 1 0 11 51 1 0 11 52 1 0 12 13 1 0 12 53 1 0 12 54 1 0 13 14 1 0 13 55 1 0 13 56 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 57 1 0 19 20 1 0 19 58 1 0 19 59 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 60 1 0 22 23 2 0 22 61 1 0 23 24 1 0 23 62 1 0 24 25 2 0 24 63 1 0 25 64 1 0 26 27 1 0 26 65 1 0 27 28 2 0 27 29 1 0 29 30 1 0 29 46 1 0 29 31 1 0 31 32 1 0 31 66 1 0 31 67 1 0 32 33 1 0 32 47 1 0 33 34 1 0 33 45 1 0 33 35 1 0 35 36 1 0 35 68 1 0 35 69 1 0 36 44 1 0 36 37 2 0 37 38 1 0 37 70 1 0 38 39 1 0 38 71 1 0 39 44 1 0 39 40 2 0 40 41 1 0 40 72 1 0 41 42 2 0 41 73 1 0 42 43 1 0 42 74 1 0 43 44 2 0 43 45 1 0 45 46 2 0 46 75 1 0 47 76 1 0 47 77 1 0 47 78 1 0 M END > Phyto_00334 > Ergotamine $$$$ Phyto_00335 SciTegic07211614013D 74 78 0 0 0 0 999 V2000 -7.3314 2.2869 -0.1962 C 0 0 -5.8192 2.1240 -0.0308 C 0 0 1 0 0 0 -5.4709 1.3046 -0.6596 H 0 0 -5.1176 3.4199 -0.4459 C 0 0 1 0 0 0 -5.4950 4.2471 0.1553 H 0 0 -3.6099 3.2698 -0.2210 C 0 0 2 0 0 0 -3.2220 2.4758 -0.8592 H 0 0 -3.3566 2.9163 1.2478 C 0 0 2 0 0 0 -2.2903 2.7533 1.4046 H 0 0 -4.1262 1.6399 1.5975 C 0 0 1 0 0 0 -3.9838 1.4072 2.6528 H 0 0 -5.5172 1.8372 1.3362 O 0 0 -3.6406 0.5574 0.8010 O 0 0 -4.2158 -0.7090 1.1287 C 0 0 -3.6260 -1.7880 0.2183 C 0 0 2 0 0 0 -3.7694 -1.5025 -0.8239 H 0 0 -4.3299 -3.1212 0.4839 C 0 0 2 0 0 0 -4.2213 -3.3874 1.5353 H 0 0 -3.6935 -4.2083 -0.3876 C 0 0 1 0 0 0 -3.8453 -3.9674 -1.4398 H 0 0 -2.1927 -4.2736 -0.0883 C 0 0 2 0 0 0 -2.0409 -4.5630 0.9515 H 0 0 -1.5713 -2.8958 -0.3319 C 0 0 1 0 0 0 -1.6878 -2.6248 -1.3812 H 0 0 -2.2292 -1.9266 0.4865 O 0 0 -0.1816 -2.9344 -0.0011 O 0 0 0.5441 -1.8174 -0.2589 C 0 0 -0.0768 -0.7085 -0.8200 C 0 0 0.6561 0.4339 -1.0893 C 0 0 2.0276 0.4614 -0.7927 C 0 0 2.8317 1.6545 -1.0790 C 0 0 2.4062 2.5611 -1.7648 O 0 0 4.2235 1.6970 -0.4740 C 0 0 4.8156 0.2854 -0.5970 C 0 0 2 0 0 0 4.8844 0.0102 -1.6494 H 0 0 3.9709 -0.6419 0.0843 O 0 0 2.6515 -0.6618 -0.2180 C 0 0 1.8993 -1.7924 0.0462 C 0 0 6.1902 0.2611 0.0202 C 0 0 7.3069 0.4355 -0.7759 C 0 0 8.5712 0.4181 -0.2093 C 0 0 8.7139 0.2149 1.1599 C 0 0 7.5908 0.0355 1.9514 C 0 0 6.3320 0.0587 1.3805 C 0 0 9.9530 0.1919 1.7200 O 0 0 9.6705 0.5946 -0.9902 O 0 0 0.0534 1.5191 -1.6353 O 0 0 -1.5757 -5.2344 -0.9476 O 0 0 -4.2965 -5.4702 -0.0942 O 0 0 -5.7169 -3.0016 0.1612 O 0 0 -3.8037 3.9871 2.0818 O 0 0 -2.9547 4.4999 -0.5365 O 0 0 -5.3708 3.6783 -1.8283 O 0 0 -7.5613 2.5066 -1.2388 H 0 0 -7.8308 1.3642 0.0994 H 0 0 -7.6796 3.1061 0.4330 H 0 0 -5.2957 -0.6650 0.9875 H 0 0 -3.9949 -0.9503 2.1684 H 0 0 -1.1323 -0.7383 -1.0466 H 0 0 4.8437 2.4085 -1.0193 H 0 0 4.1634 1.9854 0.5754 H 0 0 2.3679 -2.6598 0.4871 H 0 0 7.1935 0.5893 -1.8389 H 0 0 7.6989 -0.1227 3.0143 H 0 0 5.4574 -0.0812 1.9984 H 0 0 10.3559 -0.6867 1.7476 H 0 0 10.0332 -0.2263 -1.3502 H 0 0 -0.3021 2.1404 -0.9851 H 0 0 -0.6220 -5.3247 -0.8159 H 0 0 -3.9407 -6.2058 -0.6112 H 0 0 -6.2256 -3.8112 0.3057 H 0 0 -3.6774 3.8283 3.0273 H 0 0 -1.9962 4.4787 -0.4100 H 0 0 -6.3076 3.7846 -2.0434 H 0 0 1 2 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 53 1 0 6 7 1 0 6 8 1 0 6 52 1 0 8 9 1 0 8 10 1 0 8 51 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 57 1 0 14 58 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 50 1 0 19 20 1 0 19 21 1 0 19 49 1 0 21 22 1 0 21 23 1 0 21 48 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 38 1 0 27 28 2 0 28 29 1 0 28 59 1 0 29 30 2 0 29 47 1 0 30 37 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 33 60 1 0 33 61 1 0 34 35 1 0 34 36 1 0 34 39 1 0 36 37 1 0 37 38 2 0 38 62 1 0 39 44 1 0 39 40 2 0 40 41 1 0 40 63 1 0 41 42 2 0 41 46 1 0 42 43 1 0 42 45 1 0 43 44 2 0 43 64 1 0 44 65 1 0 45 66 1 0 46 67 1 0 47 68 1 0 48 69 1 0 49 70 1 0 50 71 1 0 51 72 1 0 52 73 1 0 53 74 1 0 M END > Phyto_00335 > Eriocitrin $$$$ Phyto_00336 SciTegic07211614013D 33 35 0 0 0 0 999 V2000 0.0220 1.5005 0.5654 C 0 0 0.4543 0.3368 -0.3386 C 0 0 2 0 0 0 0.3275 0.6206 -1.3833 H 0 0 -0.3517 -0.8066 -0.0544 O 0 0 -1.6987 -0.6737 -0.0774 C 0 0 -2.4992 -1.7847 -0.2734 C 0 0 -3.8824 -1.6554 -0.2909 C 0 0 -4.4807 -0.4146 -0.1114 C 0 0 -3.6988 0.7103 0.0834 C 0 0 -2.3008 0.5866 0.0967 C 0 0 -1.4468 1.7643 0.2862 C 0 0 -1.8918 2.8918 0.2232 O 0 0 -4.2790 1.9230 0.2615 O 0 0 -4.6568 -2.7524 -0.4849 O 0 0 1.9020 0.0089 -0.0785 C 0 0 2.8877 0.5579 -0.8773 C 0 0 4.2193 0.2571 -0.6399 C 0 0 4.5609 -0.5977 0.4037 C 0 0 3.5680 -1.1446 1.2006 C 0 0 2.2414 -0.8407 0.9580 C 0 0 5.8664 -0.8960 0.6408 O 0 0 5.1903 0.7967 -1.4244 O 0 0 0.1578 1.2278 1.6120 H 0 0 0.6093 2.3889 0.3332 H 0 0 -2.0475 -2.7558 -0.4128 H 0 0 -5.5571 -0.3278 -0.1244 H 0 0 -4.4668 2.1372 1.1856 H 0 0 -4.9052 -3.2078 0.3312 H 0 0 2.6197 1.2178 -1.6892 H 0 0 3.8304 -1.8086 2.0109 H 0 0 1.4684 -1.2676 1.5798 H 0 0 6.1855 -1.6733 0.1621 H 0 0 5.5295 1.6436 -1.1038 H 0 0 1 11 1 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 4 1 0 2 15 1 0 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 25 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 26 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 13 27 1 0 14 28 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 29 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 30 1 0 20 31 1 0 21 32 1 0 22 33 1 0 M END > Phyto_00336 > Eriodictyol $$$$ Phyto_00337 SciTegic07211614013D 19 20 0 0 0 0 999 V2000 -1.4411 -1.7162 0.0034 C 0 0 -2.6586 -1.1134 0.0107 C 0 0 -2.7440 0.2939 0.0088 C 0 0 -3.8418 0.8217 0.0102 O 0 0 -1.6471 1.0667 -0.0002 O 0 0 -0.4067 0.5313 -0.0079 C 0 0 0.7149 1.3473 -0.0171 C 0 0 1.9794 0.7853 -0.0244 C 0 0 2.1388 -0.6034 -0.0230 C 0 0 1.0343 -1.4279 -0.0147 C 0 0 -0.2483 -0.8669 -0.0064 C 0 0 3.3876 -1.1427 -0.0307 O 0 0 3.0740 1.5892 -0.0326 O 0 0 -1.3553 -2.7928 0.0044 H 0 0 -3.5585 -1.7105 0.0177 H 0 0 0.6013 2.4213 -0.0183 H 0 0 1.1577 -2.5008 -0.0133 H 0 0 3.7548 -1.2970 0.8504 H 0 0 3.3967 1.8233 0.8484 H 0 0 1 11 1 0 1 2 2 0 1 14 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 11 1 0 6 7 2 0 7 8 1 0 7 16 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 12 1 0 10 11 2 0 10 17 1 0 12 18 1 0 13 19 1 0 M END > Phyto_00337 > Esculetin $$$$ Phyto_00338 SciTegic07211614013D 40 42 0 0 0 0 999 V2000 2.8183 -1.6109 0.8748 C 0 0 4.1437 -1.9090 0.8937 C 0 0 5.0800 -0.9711 0.4127 C 0 0 6.2652 -1.2510 0.4349 O 0 0 4.6989 0.2218 -0.0694 O 0 0 3.3973 0.5808 -0.1165 C 0 0 3.0235 1.8184 -0.6190 C 0 0 1.6865 2.1726 -0.6621 C 0 0 0.7037 1.2914 -0.2021 C 0 0 1.0594 0.0603 0.3053 C 0 0 2.4095 -0.3075 0.3474 C 0 0 -0.6069 1.6522 -0.2502 O 0 0 -1.5591 0.7041 0.2361 C 0 0 1 0 0 0 -1.3006 0.4200 1.2562 H 0 0 -2.9565 1.3291 0.2187 C 0 0 1 0 0 0 -3.1992 1.6504 -0.7942 H 0 0 -3.9789 0.2878 0.6843 C 0 0 2 0 0 0 -3.7658 0.0029 1.7147 H 0 0 -3.8824 -0.9457 -0.2188 C 0 0 1 0 0 0 -4.1449 -0.6706 -1.2403 H 0 0 -2.4492 -1.4828 -0.1845 C 0 0 2 0 0 0 -2.2024 -1.7956 0.8301 H 0 0 -1.5468 -0.4553 -0.5992 O 0 0 -2.3299 -2.6791 -1.1307 C 0 0 -1.0262 -3.2522 -1.0120 O 0 0 -4.7811 -1.9526 0.2506 O 0 0 -5.2945 0.8393 0.6014 O 0 0 -2.9881 2.4556 1.0974 O 0 0 1.3263 3.3856 -1.1555 O 0 0 2.0860 -2.3164 1.2385 H 0 0 4.4791 -2.8618 1.2757 H 0 0 3.7760 2.5055 -0.9769 H 0 0 0.3002 -0.6188 0.6645 H 0 0 -3.0800 -3.4255 -0.8692 H 0 0 -2.4892 -2.3480 -2.1569 H 0 0 -0.8793 -4.0173 -1.5848 H 0 0 -5.7084 -1.6786 0.2605 H 0 0 -5.4270 1.6249 1.1494 H 0 0 -2.3643 3.1559 0.8618 H 0 0 1.2880 4.0855 -0.4895 H 0 0 1 11 1 0 1 2 2 0 1 30 1 0 2 3 1 0 2 31 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 11 1 0 6 7 2 0 7 8 1 0 7 32 1 0 8 9 2 0 8 29 1 0 9 10 1 0 9 12 1 0 10 11 2 0 10 33 1 0 12 13 1 0 13 14 1 0 13 23 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 28 1 0 17 18 1 0 17 19 1 0 17 27 1 0 19 20 1 0 19 21 1 0 19 26 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 24 34 1 0 24 35 1 0 25 36 1 0 26 37 1 0 27 38 1 0 28 39 1 0 29 40 1 0 M END > Phyto_00338 > Esculin $$$$ Phyto_00339 SciTegic07211614013D 23 23 0 0 0 0 999 V2000 3.7442 1.0119 0.1975 C 0 0 3.0744 -0.2442 0.3219 O 0 0 1.7386 -0.2586 0.0720 C 0 0 1.0254 -1.4441 0.1741 C 0 0 -0.3324 -1.4560 -0.0800 C 0 0 -0.9806 -0.2877 -0.4358 C 0 0 -0.2720 0.8952 -0.5383 C 0 0 1.0860 0.9122 -0.2856 C 0 0 -2.4618 -0.3036 -0.7129 C 0 0 -3.2148 -0.0355 0.5647 C 0 0 -4.0821 0.9447 0.6204 C 0 0 3.6328 1.3837 -0.8211 H 0 0 3.3080 1.7269 0.8950 H 0 0 4.8027 0.8832 0.4235 H 0 0 1.5304 -2.3561 0.4564 H 0 0 -0.8881 -2.3787 -0.0010 H 0 0 -0.7806 1.8064 -0.8164 H 0 0 1.6392 1.8363 -0.3661 H 0 0 -2.7028 0.4670 -1.4452 H 0 0 -2.7476 -1.2796 -1.1051 H 0 0 -3.0394 -0.6515 1.4343 H 0 0 -4.6217 1.1368 1.5360 H 0 0 -4.2575 1.5606 -0.2492 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 5 16 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 17 1 0 8 18 1 0 9 10 1 0 9 19 1 0 9 20 1 0 10 11 2 0 10 21 1 0 11 22 1 0 11 23 1 0 M END > Phyto_00339 > Estragole $$$$ Phyto_00340 SciTegic07211614013D 27 27 0 0 0 0 999 V2000 -6.1412 -1.0484 -0.0110 C 0 0 -5.1020 0.0745 0.0016 C 0 0 -3.7897 -0.4909 -0.0048 O 0 0 -2.7514 0.3708 0.0049 C 0 0 -2.9561 1.5698 0.0184 O 0 0 -1.4217 -0.1213 -0.0007 C 0 0 -0.3821 0.7415 0.0090 C 0 0 0.9961 0.2314 0.0033 C 0 0 2.0748 1.1236 0.0133 C 0 0 3.3675 0.6382 0.0074 C 0 0 3.5962 -0.7373 -0.0086 C 0 0 2.5268 -1.6231 -0.0240 C 0 0 1.2340 -1.1479 -0.0128 C 0 0 4.8687 -1.2120 -0.0149 O 0 0 4.4179 1.5019 0.0175 O 0 0 -6.0108 -1.6741 0.8719 H 0 0 -7.1422 -0.6171 -0.0062 H 0 0 -6.0108 -1.6540 -0.9079 H 0 0 -5.2324 0.6801 0.8985 H 0 0 -5.2324 0.7002 -0.8814 H 0 0 -1.2399 -1.1858 -0.0127 H 0 0 -0.5639 1.8060 0.0211 H 0 0 1.8964 2.1886 0.0261 H 0 0 2.7092 -2.6874 -0.0408 H 0 0 0.4043 -1.8391 -0.0206 H 0 0 5.2378 -1.3596 0.8666 H 0 0 4.7218 1.7620 -0.8629 H 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 2 19 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 21 1 0 7 8 1 0 7 22 1 0 8 13 1 0 8 9 2 0 9 10 1 0 9 23 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 14 1 0 12 13 2 0 12 24 1 0 13 25 1 0 14 26 1 0 15 27 1 0 M END > Phyto_00340 > Ethyl trans-caffeate $$$$ Phyto_00341 SciTegic07211614013D 24 24 0 0 0 0 999 V2000 -4.9058 1.1348 -0.0160 C 0 0 -4.0126 -0.1075 -0.0129 C 0 0 -2.6187 0.2987 -0.0018 O 0 0 -1.6955 -0.6829 0.0022 C 0 0 -2.0457 -1.8463 -0.0035 O 0 0 -0.2600 -0.3450 0.0134 C 0 0 0.6986 -1.3620 0.0175 C 0 0 2.0432 -1.0425 0.0223 C 0 0 2.4432 0.2913 0.0278 C 0 0 1.4903 1.3066 0.0290 C 0 0 0.1443 0.9928 0.0252 C 0 0 1.8845 2.6083 0.0344 O 0 0 3.7659 0.6026 0.0324 O 0 0 2.9766 -2.0317 0.0211 O 0 0 -4.7071 1.7273 0.8770 H 0 0 -4.6943 1.7321 -0.9029 H 0 0 -5.9522 0.8299 -0.0243 H 0 0 -4.2113 -0.7000 -0.9059 H 0 0 -4.2241 -0.7048 0.8740 H 0 0 0.3889 -2.3967 0.0125 H 0 0 -0.5943 1.7807 0.0265 H 0 0 2.0005 2.9877 -0.8474 H 0 0 4.1512 0.6956 -0.8496 H 0 0 3.2489 -2.3145 -0.8626 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 18 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 11 1 0 6 7 2 0 7 8 1 0 7 20 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 11 21 1 0 12 22 1 0 13 23 1 0 14 24 1 0 M END > Phyto_00341 > Ethyl gallate $$$$ Phyto_00342 SciTegic07211614013D 20 20 0 0 0 0 999 V2000 4.0385 -1.0601 0.0004 C 0 0 3.0876 0.1385 0.0003 C 0 0 1.7143 -0.3331 0.0001 O 0 0 0.7461 0.6034 -0.0001 C 0 0 1.0409 1.7818 0.0000 O 0 0 -0.6742 0.1974 -0.0003 C 0 0 -1.0263 -1.1532 -0.0009 C 0 0 -2.2924 -1.5151 -0.0020 N 0 0 -3.2703 -0.6295 0.0036 C 0 0 -3.0046 0.7283 -0.0012 C 0 0 -1.6906 1.1612 -0.0005 C 0 0 3.8616 -1.6641 0.8904 H 0 0 3.8619 -1.6641 -0.8896 H 0 0 5.0694 -0.7061 0.0006 H 0 0 3.2645 0.7425 -0.8896 H 0 0 3.2642 0.7424 0.8904 H 0 0 -0.2537 -1.9079 -0.0008 H 0 0 -4.2952 -0.9700 0.0076 H 0 0 -3.8145 1.4428 -0.0009 H 0 0 -1.4546 2.2151 0.0003 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 3 1 0 2 15 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 11 1 0 6 7 2 0 7 8 1 0 7 17 1 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 2 0 10 19 1 0 11 20 1 0 M END > Phyto_00342 > Ethyl nicotinate $$$$ Phyto_00343 SciTegic07211614013D 29 30 0 0 0 0 999 V2000 2.0152 -0.7022 1.2548 C 0 0 1.1945 -0.3861 0.0028 C 0 0 0.8337 1.1035 -0.0101 C 0 0 -0.0043 1.3982 -1.2598 C 0 0 -1.2383 0.4899 -1.2516 C 0 0 -1.2058 -0.3854 0.0047 C 0 0 -0.0059 -1.1619 0.0106 O 0 0 -1.2362 0.5119 1.2455 C 0 0 -0.0023 1.4202 1.2355 C 0 0 -2.4189 -1.3178 0.0105 C 0 0 2.0133 -0.7243 -1.2447 C 0 0 2.2682 -1.7624 1.2653 H 0 0 2.9304 -0.1103 1.2483 H 0 0 1.4316 -0.4591 2.1427 H 0 0 1.7371 1.7133 -0.0162 H 0 0 0.5890 1.2006 -2.1525 H 0 0 -0.3188 2.4418 -1.2511 H 0 0 -1.2301 -0.1443 -2.1381 H 0 0 -2.1408 1.1009 -1.2471 H 0 0 -2.1388 1.1228 1.2316 H 0 0 -1.2266 -0.1065 2.1430 H 0 0 0.5924 1.2384 2.1307 H 0 0 -0.3168 2.4635 1.2090 H 0 0 -2.3942 -1.9405 0.9048 H 0 0 -3.3332 -0.7244 0.0060 H 0 0 -2.3934 -1.9526 -0.8752 H 0 0 1.4283 -0.4969 -2.1359 H 0 0 2.9285 -0.1323 -1.2500 H 0 0 2.2663 -1.7845 -1.2369 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 7 1 0 2 3 1 0 2 11 1 0 3 9 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 1 0 6 8 1 0 6 10 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 M END > Phyto_00343 > Eucalyptol $$$$ Phyto_00344 SciTegic07211614013D 28 29 0 0 0 0 999 V2000 3.8873 2.0532 0.0064 C 0 0 2.7215 1.0983 0.0018 C 0 0 2.9720 -0.2222 -0.0044 C 0 0 1.8887 -1.1429 -0.0088 C 0 0 2.0790 -2.3476 -0.0140 O 0 0 0.5284 -0.5819 -0.0062 C 0 0 -0.6025 -1.4080 -0.0106 C 0 0 -1.8618 -0.8370 -0.0081 C 0 0 -2.0019 0.5465 -0.0015 C 0 0 -0.8868 1.3703 0.0029 C 0 0 0.3839 0.8171 0.0004 C 0 0 1.4818 1.6014 0.0033 O 0 0 -3.2431 1.0961 0.0000 O 0 0 -3.3208 2.5229 0.0063 C 0 0 -3.0857 -1.7163 -0.0133 C 0 0 -0.4635 -2.7578 -0.0179 O 0 0 4.1683 2.2884 -1.0202 H 0 0 3.6043 2.9695 0.5246 H 0 0 4.7323 1.5926 0.5181 H 0 0 3.9903 -0.5818 -0.0016 H 0 0 -1.0084 2.4435 0.0080 H 0 0 -2.8269 2.9177 -0.8815 H 0 0 -4.3668 2.8298 0.0070 H 0 0 -2.8282 2.9097 0.8984 H 0 0 -3.3799 -1.9233 -1.0423 H 0 0 -2.8619 -2.6535 0.4962 H 0 0 -3.9005 -1.2080 0.5022 H 0 0 -0.4232 -3.1538 0.8633 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 12 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 6 1 0 6 11 1 0 6 7 2 0 7 8 1 0 7 16 1 0 8 9 2 0 8 15 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 21 1 0 11 12 1 0 13 14 1 0 14 22 1 0 14 23 1 0 14 24 1 0 15 25 1 0 15 26 1 0 15 27 1 0 16 28 1 0 M END > Phyto_00344 > Eugenitin $$$$ Phyto_00345 SciTegic07211614013D 24 24 0 0 0 0 999 V2000 -2.0425 2.5631 0.0232 C 0 0 -2.3476 1.1742 0.1639 O 0 0 -1.3225 0.2966 -0.0052 C 0 0 -1.5479 -1.0710 0.1179 C 0 0 -0.5001 -1.9611 -0.0548 C 0 0 0.7646 -1.4900 -0.3544 C 0 0 0.9897 -0.1310 -0.4711 C 0 0 -0.0513 0.7624 -0.3000 C 0 0 2.3717 0.3774 -0.7917 C 0 0 3.1262 0.6233 0.4895 C 0 0 4.2863 0.0478 0.6872 C 0 0 -2.7938 -1.5330 0.4076 O 0 0 -2.9461 3.1516 0.1824 H 0 0 -1.2901 2.8462 0.7594 H 0 0 -1.6585 2.7510 -0.9794 H 0 0 -0.6724 -3.0230 0.0402 H 0 0 1.5796 -2.1851 -0.4931 H 0 0 0.1263 1.8233 -0.3964 H 0 0 2.2952 1.3087 -1.3528 H 0 0 2.9021 -0.3642 -1.3891 H 0 0 2.7085 1.2706 1.2464 H 0 0 4.7040 -0.5994 -0.0697 H 0 0 4.8249 0.2206 1.6073 H 0 0 -3.3371 -1.7141 -0.3716 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 5 16 1 0 6 7 1 0 6 17 1 0 7 8 2 0 7 9 1 0 8 18 1 0 9 10 1 0 9 19 1 0 9 20 1 0 10 11 2 0 10 21 1 0 11 22 1 0 11 23 1 0 12 24 1 0 M END > Phyto_00345 > Eugenol $$$$ Phyto_00346 SciTegic07211614013D 38 40 0 0 0 0 999 V2000 -3.4204 -3.6836 -0.3152 C 0 0 -3.9719 -2.3657 -0.2801 O 0 0 -3.0939 -1.3314 -0.2123 C 0 0 -3.5707 -0.0224 -0.1753 C 0 0 -2.6825 1.0386 -0.1052 C 0 0 -1.3059 0.7840 -0.0725 C 0 0 -0.8289 -0.5384 -0.1105 C 0 0 -1.7326 -1.5879 -0.1749 C 0 0 0.5001 -0.7739 -0.0782 O 0 0 1.4041 0.2182 -0.0097 C 0 0 1.0457 1.5322 0.0318 C 0 0 -0.3288 1.8820 0.0025 C 0 0 -0.6873 3.0484 0.0384 O 0 0 1.9988 2.5013 0.1005 O 0 0 2.8371 -0.1281 0.0222 C 0 0 3.7369 0.5332 -0.8186 C 0 0 5.0754 0.2097 -0.7820 C 0 0 5.5299 -0.7796 0.0813 C 0 0 4.6382 -1.4433 0.9151 C 0 0 3.2988 -1.1228 0.8891 C 0 0 6.8494 -1.0992 0.1100 O 0 0 -3.1434 2.3159 -0.0690 O 0 0 -4.9112 0.2141 -0.2077 O 0 0 -5.5894 0.2764 1.0486 C 0 0 -4.2278 -4.4140 -0.3688 H 0 0 -2.8338 -3.8561 0.5871 H 0 0 -2.7791 -3.7859 -1.1906 H 0 0 -1.3749 -2.6067 -0.2000 H 0 0 1.6442 3.4006 0.1252 H 0 0 3.3840 1.2994 -1.4929 H 0 0 5.7720 0.7230 -1.4283 H 0 0 4.9959 -2.2114 1.5848 H 0 0 2.6064 -1.6394 1.5372 H 0 0 7.0979 -1.7997 -0.5085 H 0 0 -3.3047 2.6506 0.8238 H 0 0 -5.4719 -0.6723 1.5724 H 0 0 -5.1649 1.0792 1.6513 H 0 0 -6.6489 0.4697 0.8803 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 23 1 0 5 6 2 0 5 22 1 0 6 12 1 0 6 7 1 0 7 8 2 0 7 9 1 0 8 28 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 29 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 30 1 0 17 18 2 0 17 31 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 32 1 0 20 33 1 0 21 34 1 0 22 35 1 0 23 24 1 0 24 36 1 0 24 37 1 0 24 38 1 0 M END > Phyto_00346 > Eupalitin $$$$ Phyto_00347 SciTegic07211614013D 59 62 0 0 0 0 999 V2000 -6.0345 -2.9382 0.2114 C 0 0 -6.1083 -1.5126 0.1471 O 0 0 -4.9387 -0.8412 -0.0158 C 0 0 -4.9457 0.5507 -0.0862 C 0 0 -6.1217 1.2303 0.0083 O 0 0 -6.5432 1.6188 1.3173 C 0 0 -3.7576 1.2436 -0.2526 C 0 0 -3.7603 2.6002 -0.3217 O 0 0 -2.5538 0.5346 -0.3486 C 0 0 -2.5512 -0.8699 -0.2771 C 0 0 -1.3855 -1.5447 -0.3703 O 0 0 -0.2056 -0.9218 -0.5311 C 0 0 1.0203 -1.7361 -0.6231 C 0 0 1.9542 -1.4854 -1.6326 C 0 0 3.1003 -2.2455 -1.7117 C 0 0 3.3236 -3.2669 -0.7965 C 0 0 4.4526 -4.0168 -0.8812 O 0 0 2.3955 -3.5231 0.2053 C 0 0 1.2492 -2.7647 0.2954 C 0 0 -0.0999 0.4344 -0.6119 C 0 0 1.1182 1.0190 -0.7745 O 0 0 1.5656 1.8872 0.2687 C 0 0 2 0 0 0 0.7564 2.5593 0.5543 H 0 0 2.7598 2.7073 -0.2263 C 0 0 2 0 0 0 3.0759 3.3985 0.5550 H 0 0 2.3837 3.4425 -1.3925 O 0 0 3.9134 1.7595 -0.5686 C 0 0 1 0 0 0 3.6150 1.1018 -1.3850 H 0 0 5.0570 2.5208 -0.9618 O 0 0 4.2556 0.9221 0.6675 C 0 0 1 0 0 0 5.0385 0.2061 0.4172 H 0 0 4.7096 1.7810 1.7155 O 0 0 3.0036 0.1709 1.1280 C 0 0 1 0 0 0 2.6813 -0.5139 0.3436 H 0 0 3.3219 -0.6211 2.3978 C 0 0 2.1888 -1.4117 2.7626 O 0 0 1.9602 1.1087 1.4002 O 0 0 -1.2693 1.2323 -0.5193 C 0 0 -1.2126 2.4501 -0.5825 O 0 0 -3.7498 -1.5467 -0.1108 C 0 0 -5.4084 -3.2320 1.0539 H 0 0 -7.0359 -3.3484 0.3424 H 0 0 -5.6029 -3.3218 -0.7131 H 0 0 -6.6673 0.7310 1.9374 H 0 0 -5.7915 2.2707 1.7624 H 0 0 -7.4921 2.1509 1.2504 H 0 0 -3.6644 3.0379 0.5352 H 0 0 1.7795 -0.6944 -2.3468 H 0 0 3.8244 -2.0499 -2.4888 H 0 0 4.3621 -4.8024 -1.4378 H 0 0 2.5734 -4.3178 0.9147 H 0 0 0.5285 -2.9642 1.0746 H 0 0 1.6536 4.0602 -1.2496 H 0 0 4.9094 3.0809 -1.7361 H 0 0 5.5016 2.2890 1.4923 H 0 0 3.5587 0.0696 3.2070 H 0 0 4.1761 -1.2730 2.2148 H 0 0 2.3195 -1.9416 3.5608 H 0 0 -3.7568 -2.6252 -0.0549 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 3 1 0 3 40 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 1 0 6 44 1 0 6 45 1 0 6 46 1 0 7 8 1 0 7 9 2 0 8 47 1 0 9 38 1 0 9 10 1 0 10 11 1 0 10 40 2 0 11 12 1 0 12 13 1 0 12 20 2 0 13 19 1 0 13 14 2 0 14 15 1 0 14 48 1 0 15 16 2 0 15 49 1 0 16 17 1 0 16 18 1 0 17 50 1 0 18 19 2 0 18 51 1 0 19 52 1 0 20 21 1 0 20 38 1 0 21 22 1 0 22 23 1 0 22 37 1 0 22 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 26 53 1 0 27 28 1 0 27 29 1 0 27 30 1 0 29 54 1 0 30 31 1 0 30 32 1 0 30 33 1 0 32 55 1 0 33 34 1 0 33 35 1 0 33 37 1 0 35 36 1 0 35 56 1 0 35 57 1 0 36 58 1 0 38 39 2 0 40 59 1 0 M END > Phyto_00347 > Eupalitin 3-galactoside $$$$ Phyto_00348 SciTegic07211614013D 41 43 0 0 0 0 999 V2000 6.9152 -1.2878 -0.1216 C 0 0 6.1574 -0.0766 -0.0924 O 0 0 4.8046 -0.1961 -0.0595 C 0 0 4.0062 0.9460 -0.0303 C 0 0 2.6302 0.8264 0.0036 C 0 0 2.0422 -0.4415 0.0082 C 0 0 2.8488 -1.5824 -0.0216 C 0 0 4.2207 -1.4555 -0.0554 C 0 0 0.5736 -0.5752 0.0449 C 0 0 0.0301 -1.8223 0.0429 C 0 0 -1.3763 -1.9705 0.0831 C 0 0 -1.8977 -3.0740 0.0870 O 0 0 -2.1870 -0.7412 0.1137 C 0 0 -3.5852 -0.7943 0.1484 C 0 0 -4.3120 0.3854 0.1765 C 0 0 -3.6520 1.6126 0.1696 C 0 0 -2.2676 1.6691 0.1357 C 0 0 -1.5250 0.4992 0.1074 C 0 0 -0.1754 0.5383 0.0735 O 0 0 -4.3721 2.7641 0.1967 O 0 0 -5.6725 0.3452 0.2103 O 0 0 -6.3527 0.3361 -1.0464 C 0 0 -4.2248 -1.9926 0.1551 O 0 0 4.5816 2.1782 -0.0354 O 0 0 3.7030 3.3047 -0.0043 C 0 0 6.6948 -1.8758 0.7693 H 0 0 6.6501 -1.8609 -1.0100 H 0 0 7.9787 -1.0504 -0.1463 H 0 0 2.0103 1.7106 0.0221 H 0 0 2.3971 -2.5634 -0.0184 H 0 0 4.8429 -2.3379 -0.0784 H 0 0 0.6680 -2.6934 0.0153 H 0 0 -1.7668 2.6260 0.1311 H 0 0 -4.6024 3.1047 -0.6786 H 0 0 -6.1002 1.2387 -1.6028 H 0 0 -6.0480 -0.5405 -1.6181 H 0 0 -7.4289 0.3030 -0.8767 H 0 0 -4.4324 -2.3324 -0.7261 H 0 0 3.0520 3.2819 -0.8783 H 0 0 3.0971 3.2681 0.9011 H 0 0 4.2896 4.2234 -0.0121 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 6 2 0 5 29 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 30 1 0 8 31 1 0 9 19 1 0 9 10 2 0 10 11 1 0 10 32 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 23 1 0 15 16 2 0 15 21 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 33 1 0 18 19 1 0 20 34 1 0 21 22 1 0 22 35 1 0 22 36 1 0 22 37 1 0 23 38 1 0 24 25 1 0 25 39 1 0 25 40 1 0 25 41 1 0 M END > Phyto_00348 > Eupatilin $$$$ Phyto_00349 SciTegic07211614013D 41 43 0 0 0 0 999 V2000 -7.2916 -0.6940 0.1007 C 0 0 -6.4324 0.4478 0.0909 O 0 0 -5.0947 0.2129 0.0629 C 0 0 -4.2010 1.2825 0.0519 C 0 0 -2.8402 1.0455 0.0229 C 0 0 -2.3632 -0.2681 0.0046 C 0 0 -3.2651 -1.3356 0.0103 C 0 0 -4.6211 -1.0918 0.0446 C 0 0 -0.9114 -0.5271 -0.0270 C 0 0 -0.4771 -1.8161 -0.0443 C 0 0 0.9116 -2.0841 -0.0806 C 0 0 1.3363 -3.2282 -0.0966 O 0 0 1.8248 -0.9287 -0.0978 C 0 0 3.2134 -1.1011 -0.1331 C 0 0 4.0387 0.0121 -0.1487 C 0 0 3.4865 1.2912 -0.1279 C 0 0 2.1120 1.4659 -0.0930 C 0 0 1.2717 0.3638 -0.0774 C 0 0 -0.0695 0.5183 -0.0430 O 0 0 4.3027 2.3769 -0.1426 O 0 0 3.6753 3.6606 -0.1204 C 0 0 5.3908 -0.1444 -0.1834 O 0 0 6.0669 -0.2257 1.0729 C 0 0 3.7478 -2.3498 -0.1529 O 0 0 -4.6686 2.5594 0.0703 O 0 0 -8.3310 -0.3665 0.1235 H 0 0 -7.1173 -1.2876 -0.7967 H 0 0 -7.0819 -1.2990 0.9828 H 0 0 -2.1467 1.8733 0.0148 H 0 0 -2.8994 -2.3517 -0.0084 H 0 0 -5.3169 -1.9177 0.0531 H 0 0 -1.1875 -2.6294 -0.0308 H 0 0 1.6951 2.4621 -0.0776 H 0 0 4.4387 4.4385 -0.1353 H 0 0 3.0322 3.7658 -0.9942 H 0 0 3.0763 3.7567 0.7852 H 0 0 5.6877 -1.0792 1.6350 H 0 0 7.1364 -0.3491 0.9026 H 0 0 5.8924 0.6890 1.6394 H 0 0 3.8807 -2.7067 -1.0417 H 0 0 -4.8216 2.9349 -0.8076 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 2 0 5 29 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 30 1 0 8 31 1 0 9 19 1 0 9 10 2 0 10 11 1 0 10 32 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 2 0 15 22 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 33 1 0 18 19 1 0 20 21 1 0 21 34 1 0 21 35 1 0 21 36 1 0 22 23 1 0 23 37 1 0 23 38 1 0 23 39 1 0 24 40 1 0 25 41 1 0 M END > Phyto_00349 > Eupatorin $$$$ Phyto_00350 SciTegic07211614013D 80 84 0 0 0 0 999 V2000 2.4196 2.5677 1.2996 C 0 0 1.2565 1.6413 1.6572 C 0 0 1 0 0 0 1.3690 1.2799 2.6779 H 0 0 -0.0692 2.3910 1.5110 C 0 0 -0.9761 1.5712 0.5753 C 0 0 1 0 0 0 -1.1629 2.3406 -0.6491 O 0 0 -1.8026 3.5155 -0.5389 C 0 0 -2.0324 4.3659 -1.7617 C 0 0 -2.1941 3.8912 0.5406 O 0 0 -0.2346 0.2779 0.2455 C 0 0 2 0 0 0 -0.2398 0.1370 -0.8448 H 0 0 -0.8497 -0.9474 0.9047 C 0 0 2 0 0 0 -1.8737 -0.7411 1.2199 H 0 0 -0.0878 -1.3479 2.0727 O 0 0 -0.7644 -1.9457 3.0660 C 0 0 -0.0399 -2.3895 4.3107 C 0 0 -1.9543 -2.1280 2.9622 O 0 0 -0.8837 -2.1018 -0.1043 C 0 0 1 0 0 0 0.4269 -2.8337 -0.3955 C 0 0 -0.6281 -3.4276 0.3651 O 0 0 -1.8640 -1.9234 -1.2694 C 0 0 -3.1912 -2.5820 -0.9403 C 0 0 -4.4341 -1.8988 -1.4521 C 0 0 1 0 0 0 -5.3617 -2.4885 -1.2514 H 0 0 -4.6063 -0.3847 -1.2818 C 0 0 1 0 0 0 -5.6077 -0.0283 -0.9995 H 0 0 -3.4625 0.3828 -0.6887 C 0 0 -3.4231 0.6538 0.6144 C 0 0 -4.5908 0.2586 1.4982 C 0 0 -2.2912 1.3277 1.2407 C 0 0 -2.4407 1.7137 2.3882 O 0 0 -4.5037 -1.0041 -2.6720 C 0 0 -5.8200 -1.0579 -3.4809 C 0 0 -3.2817 -0.7298 -3.5362 C 0 0 1.2209 0.4567 0.6850 C 0 0 1 0 0 0 1.5989 -0.4361 1.1697 H 0 0 2.0419 0.7625 -0.4760 O 0 0 3.3214 0.3583 -0.4411 C 0 0 4.2326 0.6396 -1.6080 C 0 0 5.6042 0.0863 -1.3191 C 0 0 6.5507 0.8764 -0.6941 C 0 0 7.8075 0.3674 -0.4252 C 0 0 8.1207 -0.9288 -0.7895 C 0 0 7.1759 -1.7172 -1.4193 C 0 0 5.9177 -1.2096 -1.6843 C 0 0 3.7426 -0.2310 0.5259 O 0 0 2.4328 3.4153 1.9848 H 0 0 3.3585 2.0201 1.3810 H 0 0 2.2964 2.9280 0.2783 H 0 0 0.1127 3.3714 1.0684 H 0 0 -0.5362 2.5064 2.4844 H 0 0 -1.6127 3.8670 -2.6353 H 0 0 -3.1027 4.5126 -1.9063 H 0 0 -1.5479 5.3331 -1.6279 H 0 0 -0.0431 -1.5803 5.0410 H 0 0 -0.5413 -3.2609 4.7318 H 0 0 0.9887 -2.6482 4.0596 H 0 0 0.5929 -3.1924 -1.4118 H 0 0 1.3209 -2.5051 0.1344 H 0 0 -1.4315 -2.3929 -2.1591 H 0 0 -1.9683 -0.8584 -1.4412 H 0 0 -3.2670 -2.6738 0.1586 H 0 0 -3.1694 -3.6180 -1.3192 H 0 0 -2.6722 0.7447 -1.3296 H 0 0 -4.3869 0.5594 2.5258 H 0 0 -5.4960 0.7542 1.1473 H 0 0 -4.7287 -0.8219 1.4564 H 0 0 -5.7558 -0.3717 -4.3254 H 0 0 -5.9797 -2.0718 -3.8479 H 0 0 -6.6526 -0.7682 -2.8398 H 0 0 -2.5295 -0.2062 -2.9462 H 0 0 -2.8704 -1.6737 -3.8940 H 0 0 -3.5697 -0.1130 -4.3875 H 0 0 3.8314 0.1668 -2.5044 H 0 0 4.3007 1.7162 -1.7645 H 0 0 6.3072 1.8903 -0.4128 H 0 0 8.5456 0.9833 0.0671 H 0 0 9.1034 -1.3256 -0.5818 H 0 0 7.4206 -2.7299 -1.7039 H 0 0 5.1795 -1.8256 -2.1763 H 0 0 1 2 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 3 1 0 2 35 1 0 2 4 1 0 4 5 1 0 4 50 1 0 4 51 1 0 5 30 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 2 0 8 52 1 0 8 53 1 0 8 54 1 0 10 11 1 0 10 12 1 0 10 35 1 0 12 13 1 0 12 14 1 0 12 18 1 0 14 15 1 0 15 16 1 0 15 17 2 0 16 55 1 0 16 56 1 0 16 57 1 0 18 20 1 0 18 19 1 0 18 21 1 0 19 20 1 0 19 58 1 0 19 59 1 0 21 22 1 0 21 60 1 0 21 61 1 0 22 23 1 0 22 62 1 0 22 63 1 0 23 24 1 0 23 32 1 0 23 25 1 0 25 26 1 0 25 27 1 0 25 32 1 0 27 28 2 0 27 64 1 0 28 29 1 0 28 30 1 0 29 65 1 0 29 66 1 0 29 67 1 0 30 31 2 0 32 33 1 0 32 34 1 0 33 68 1 0 33 69 1 0 33 70 1 0 34 71 1 0 34 72 1 0 34 73 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 38 46 2 0 39 40 1 0 39 74 1 0 39 75 1 0 40 45 1 0 40 41 2 0 41 42 1 0 41 76 1 0 42 43 2 0 42 77 1 0 43 44 1 0 43 78 1 0 44 45 2 0 44 79 1 0 45 80 1 0 M END > Phyto_00350 > Euphorbiasteroid $$$$ Phyto_00351 SciTegic07211614013D 50 51 0 0 0 0 999 V2000 3.4185 -1.6511 1.6894 C 0 0 3.6547 -0.8154 0.4298 C 0 0 2 0 0 0 3.7349 -1.4751 -0.4342 H 0 0 4.8649 -0.0691 0.5732 O 0 0 6.0284 -0.7525 0.1027 C 0 0 2.4826 0.1474 0.2293 C 0 0 2 0 0 0 2.7458 1.0228 -0.9976 C 0 0 3.0011 0.1316 -2.2148 C 0 0 3.8909 1.8440 -0.7600 O 0 0 1.5278 1.9102 -1.2617 C 0 0 2.3440 0.9763 1.3850 O 0 0 1.2151 -0.6408 0.0214 C 0 0 0.0269 -0.0914 0.3184 O 0 0 -1.1519 -0.9086 0.0929 C 0 0 -2.3836 -0.1313 0.4801 C 0 0 -2.3902 1.0924 0.9472 C 0 0 -3.8150 1.5183 1.2200 C 0 0 -4.5911 0.2591 1.2728 N 0 0 -3.8050 -0.6432 0.3890 C 0 0 1 0 0 0 -3.8966 -1.6881 0.6857 H 0 0 -4.3290 -0.4028 -1.0380 C 0 0 1 0 0 0 -3.6397 0.2376 -1.5883 H 0 0 -4.4932 -1.6484 -1.7187 O 0 0 -5.6891 0.2980 -0.8759 C 0 0 -5.9094 0.4307 0.6399 C 0 0 1.2684 -1.7672 -0.4125 O 0 0 3.3383 -0.9914 2.5534 H 0 0 2.4954 -2.2203 1.5800 H 0 0 4.2536 -2.3370 1.8322 H 0 0 6.1549 -1.6806 0.6600 H 0 0 5.9134 -0.9780 -0.9575 H 0 0 6.9044 -0.1200 0.2467 H 0 0 2.1276 -0.4948 -2.3960 H 0 0 3.1886 0.7552 -3.0888 H 0 0 3.8688 -0.5006 -2.0266 H 0 0 4.1170 2.4266 -1.4979 H 0 0 1.2781 2.4633 -0.3563 H 0 0 1.7562 2.6113 -2.0644 H 0 0 0.6813 1.2882 -1.5526 H 0 0 2.1750 0.4872 2.2019 H 0 0 -1.0881 -1.8132 0.6978 H 0 0 -1.2099 -1.1798 -0.9612 H 0 0 -1.5142 1.7023 1.1116 H 0 0 -4.1807 2.1546 0.4141 H 0 0 -3.8775 2.0416 2.1742 H 0 0 -4.8215 -1.5615 -2.6242 H 0 0 -5.6626 1.2838 -1.3403 H 0 0 -6.4796 -0.3063 -1.3210 H 0 0 -6.5939 -0.3433 0.9870 H 0 0 -6.3104 1.4169 0.8740 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 2 6 1 0 4 5 1 0 5 30 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 11 1 0 6 12 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 33 1 0 8 34 1 0 8 35 1 0 9 36 1 0 10 37 1 0 10 38 1 0 10 39 1 0 11 40 1 0 12 13 1 0 12 26 2 0 13 14 1 0 14 15 1 0 14 41 1 0 14 42 1 0 15 19 1 0 15 16 2 0 16 17 1 0 16 43 1 0 17 18 1 0 17 44 1 0 17 45 1 0 18 25 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 23 46 1 0 24 25 1 0 24 47 1 0 24 48 1 0 25 49 1 0 25 50 1 0 M END > Phyto_00351 > Europine $$$$ Phyto_00352 SciTegic07211614013D 51 52 0 0 0 0 999 V2000 3.5640 1.8623 1.4880 C 0 0 3.8550 0.5412 0.7731 C 0 0 1 0 0 0 3.9676 -0.2537 1.5103 H 0 0 2.6961 0.2042 -0.1673 C 0 0 2 0 0 0 1.4359 0.0134 0.6368 C 0 0 1.5038 -0.3146 1.7976 O 0 0 0.2380 0.2079 0.0633 O 0 0 -0.9330 0.0060 0.8978 C 0 0 -2.1774 0.2678 0.0891 C 0 0 -2.2000 0.6231 -1.1715 C 0 0 -3.6459 0.8167 -1.6277 C 0 0 -4.4160 0.9305 -0.3689 N 0 3 -3.5959 0.1616 0.6075 C 0 0 1 0 0 0 -3.7042 0.5424 1.6230 H 0 0 -4.0571 -1.3020 0.4891 C 0 0 2 0 0 0 -3.3383 -1.8761 -0.0954 H 0 0 -5.4155 -1.2621 -0.2320 C 0 0 -5.7016 0.2251 -0.4964 C 0 0 -4.2062 -1.8778 1.7885 O 0 0 -4.5954 2.3236 0.0402 O 0 5 3.0153 -1.0839 -0.9287 C 0 0 3.3291 -2.2012 0.0683 C 0 0 1.8094 -1.4847 -1.7809 C 0 0 4.1464 -0.8692 -1.7751 O 0 0 2.5107 1.2735 -1.0969 O 0 0 5.0614 0.6644 0.0173 O 0 0 6.2403 0.3075 0.7419 C 0 0 2.6437 1.7683 2.0646 H 0 0 4.3896 2.1024 2.1580 H 0 0 3.4513 2.6572 0.7509 H 0 0 -0.8986 0.6920 1.7441 H 0 0 -0.9463 -1.0210 1.2629 H 0 0 -1.3299 0.7698 -1.7943 H 0 0 -3.9782 -0.0511 -2.1975 H 0 0 -3.7543 1.7245 -2.2211 H 0 0 -5.3580 -1.8077 -1.1739 H 0 0 -6.1917 -1.6889 0.4031 H 0 0 -6.1006 0.3554 -1.5024 H 0 0 -6.4112 0.6051 0.2385 H 0 0 -4.5101 -2.7958 1.7793 H 0 0 2.4719 -2.3545 0.7240 H 0 0 3.5413 -3.1228 -0.4737 H 0 0 4.1976 -1.9224 0.6650 H 0 0 1.5859 -0.6887 -2.4912 H 0 0 2.0368 -2.4024 -2.3233 H 0 0 0.9466 -1.6485 -1.1353 H 0 0 4.0184 -0.1727 -2.4336 H 0 0 2.3047 2.1230 -0.6833 H 0 0 6.3400 0.9533 1.6143 H 0 0 6.1677 -0.7310 1.0650 H 0 0 7.1123 0.4280 0.0991 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 4 1 0 2 26 1 0 4 5 1 0 4 21 1 0 4 25 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 13 1 0 9 10 2 0 10 11 1 0 10 33 1 0 11 12 1 0 11 34 1 0 11 35 1 0 12 18 1 0 12 13 1 0 12 20 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 19 1 0 17 18 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 19 40 1 0 21 22 1 0 21 23 1 0 21 24 1 0 22 41 1 0 22 42 1 0 22 43 1 0 23 44 1 0 23 45 1 0 23 46 1 0 24 47 1 0 25 48 1 0 26 27 1 0 27 49 1 0 27 50 1 0 27 51 1 0 M CHG 2 12 1 20 -1 M END > Phyto_00352 > Europine N-oxide $$$$ Phyto_00353 SciTegic07211614013D 40 44 0 0 0 0 999 V2000 -1.1540 2.2579 1.3887 C 0 0 -1.1767 1.1342 0.4427 N 0 0 -0.3985 0.0305 0.9352 C 0 0 2 0 0 0 -0.3956 0.1087 2.0223 H 0 0 1.0427 0.1422 0.4947 C 0 0 1.7834 -0.8996 0.0861 C 0 0 3.1032 -0.3922 -0.2274 C 0 0 4.2665 -1.0053 -0.7020 C 0 0 5.3618 -0.1981 -0.8888 C 0 0 5.3279 1.1607 -0.6232 C 0 0 4.1900 1.7938 -0.1534 C 0 0 3.0627 0.9997 0.0450 C 0 0 1.8038 1.2911 0.4860 N 0 0 1.2719 -2.3134 -0.0192 C 0 0 0.0217 -2.4562 0.8565 C 0 0 -0.8691 -1.3072 0.6145 N 0 0 -2.0914 -1.5373 0.0983 C 0 0 -2.9474 -0.3834 -0.2305 C 0 0 -4.2355 -0.5748 -0.7275 C 0 0 -5.0216 0.5167 -1.0307 C 0 0 -4.5294 1.7983 -0.8429 C 0 0 -3.2567 1.9987 -0.3538 C 0 0 -2.4475 0.9124 -0.0272 C 0 0 -2.4806 -2.6733 -0.0929 O 0 0 -0.1212 2.5059 1.6335 H 0 0 -1.6381 3.1234 0.9364 H 0 0 -1.6858 1.9781 2.2981 H 0 0 4.3022 -2.0641 -0.9117 H 0 0 6.2783 -0.6367 -1.2547 H 0 0 6.2202 1.7465 -0.7880 H 0 0 4.1769 2.8543 0.0503 H 0 0 1.4929 2.1730 0.7439 H 0 0 2.0399 -3.0060 0.3253 H 0 0 1.0183 -2.5335 -1.0562 H 0 0 0.3126 -2.4772 1.9067 H 0 0 -0.4983 -3.3802 0.6037 H 0 0 -4.6167 -1.5745 -0.8743 H 0 0 -6.0209 0.3728 -1.4143 H 0 0 -5.1499 2.6493 -1.0819 H 0 0 -2.8879 3.0039 -0.2122 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 23 1 0 2 3 1 0 3 16 1 0 3 4 1 0 3 5 1 0 5 13 1 0 5 6 2 0 6 7 1 0 6 14 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 28 1 0 9 10 2 0 9 29 1 0 10 11 1 0 10 30 1 0 11 12 2 0 11 31 1 0 12 13 1 0 13 32 1 0 14 15 1 0 14 33 1 0 14 34 1 0 15 16 1 0 15 35 1 0 15 36 1 0 16 17 1 0 17 18 1 0 17 24 2 0 18 23 1 0 18 19 2 0 19 20 1 0 19 37 1 0 20 21 2 0 20 38 1 0 21 22 1 0 21 39 1 0 22 23 2 0 22 40 1 0 M END > Phyto_00353 > Evodiamine $$$$ Phyto_00354 SciTegic07211614013D 85 91 0 0 0 0 999 V2000 4.4202 -4.6886 -1.8857 C 0 0 4.4476 -3.3004 -1.3106 N 0 0 5.2179 -3.4258 -0.0262 C 0 0 5.4842 -2.0050 0.4725 C 0 0 4.1997 -1.2173 0.4863 C 0 0 4.1646 -0.0253 1.1972 C 0 0 3.0096 0.7372 1.2324 C 0 0 1.8912 0.3284 0.5119 C 0 0 1.9370 -0.8748 -0.1871 C 0 0 3.0763 -1.6593 -0.1777 C 0 0 3.0525 -2.9757 -0.9153 C 0 0 2 0 0 0 2.4554 -2.8624 -1.8186 H 0 0 2.4328 -4.0311 -0.0072 C 0 0 0.9405 -3.7950 0.0646 C 0 0 0.3450 -3.5512 1.2860 C 0 0 -1.0222 -3.3560 1.3622 C 0 0 -1.7962 -3.4201 0.2114 C 0 0 -1.1918 -3.6419 -1.0175 C 0 0 0.1758 -3.8311 -1.0875 C 0 0 -3.1441 -3.2710 0.2965 O 0 0 -3.6869 -2.0685 -0.0248 C 0 0 -5.0663 -1.9490 -0.1662 C 0 0 -5.6147 -0.7224 -0.5005 C 0 0 -4.7955 0.3722 -0.6935 C 0 0 -3.4219 0.2552 -0.5428 C 0 0 -2.8706 -0.9620 -0.2058 C 0 0 -2.5604 1.4668 -0.7647 C 0 0 -1.8647 1.9549 0.4881 C 0 0 1 0 0 0 -1.5116 1.1392 1.0981 H 0 0 -0.7016 2.8229 0.0549 C 0 0 0.5824 2.2834 0.0173 C 0 0 0.7498 1.0367 0.4940 O 0 0 1.6067 3.0380 -0.5372 C 0 0 1.3581 4.3500 -0.9383 C 0 0 0.0897 4.8924 -0.8131 C 0 0 -0.9556 4.1214 -0.3280 C 0 0 -2.3248 4.7289 -0.2273 C 0 0 -3.3581 3.8177 0.4000 C 0 0 -2.7246 2.8394 1.3393 N 0 0 -3.8618 1.9832 1.8252 C 0 0 2.3744 5.1047 -1.4346 O 0 0 2.0625 6.4486 -1.8069 C 0 0 2.8527 2.5179 -0.7220 O 0 0 -5.8642 -3.0338 0.0222 O 0 0 -7.2708 -2.8403 -0.1388 C 0 0 2.9811 1.8808 1.9715 O 0 0 4.1739 2.2261 2.6786 C 0 0 3.7567 -4.7107 -2.7502 H 0 0 5.4262 -4.9748 -2.1924 H 0 0 4.0578 -5.3873 -1.1316 H 0 0 4.6254 -3.9855 0.6801 H 0 0 6.1504 -3.9368 -0.2477 H 0 0 5.9024 -2.0466 1.4781 H 0 0 6.2008 -1.5146 -0.1888 H 0 0 5.0484 0.3062 1.7213 H 0 0 1.0677 -1.1843 -0.7496 H 0 0 2.8369 -3.9238 1.0078 H 0 0 2.5914 -5.0484 -0.3431 H 0 0 0.9418 -3.5106 2.1862 H 0 0 -1.4921 -3.1612 2.3158 H 0 0 -1.7882 -3.6589 -1.9179 H 0 0 0.6467 -4.0082 -2.0428 H 0 0 -6.6855 -0.6192 -0.5982 H 0 0 -5.2214 1.3284 -0.9576 H 0 0 -1.8009 -1.0514 -0.0860 H 0 0 -3.1364 2.2488 -1.2537 H 0 0 -1.7757 1.1845 -1.4975 H 0 0 -0.0821 5.9255 -1.0773 H 0 0 -2.2437 5.6466 0.3669 H 0 0 -2.6598 5.0161 -1.2288 H 0 0 -4.0474 4.4279 1.0017 H 0 0 -3.9412 3.2890 -0.3330 H 0 0 -4.2844 1.4302 0.9864 H 0 0 -3.4942 1.2820 2.5744 H 0 0 -4.6307 2.6169 2.2669 H 0 0 2.9595 6.9381 -2.1862 H 0 0 1.2965 6.4424 -2.5824 H 0 0 1.6935 6.9905 -0.9361 H 0 0 2.9781 2.0932 -1.5817 H 0 0 -7.7899 -3.7821 0.0390 H 0 0 -7.6188 -2.0933 0.5747 H 0 0 -7.4768 -2.4978 -1.1529 H 0 0 4.0160 3.1559 3.2252 H 0 0 4.4238 1.4302 3.3802 H 0 0 4.9918 2.3558 1.9699 H 0 0 1 2 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 51 1 0 3 52 1 0 4 5 1 0 4 53 1 0 4 54 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 55 1 0 7 8 2 0 7 46 1 0 8 32 1 0 8 9 1 0 9 10 2 0 9 56 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 57 1 0 13 58 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 59 1 0 16 17 2 0 16 60 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 61 1 0 19 62 1 0 20 21 1 0 21 26 1 0 21 22 2 0 22 23 1 0 22 44 1 0 23 24 2 0 23 63 1 0 24 25 1 0 24 64 1 0 25 26 2 0 25 27 1 0 26 65 1 0 27 28 1 0 27 66 1 0 27 67 1 0 28 29 1 0 28 39 1 0 28 30 1 0 30 36 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 33 43 1 0 34 35 1 0 34 41 1 0 35 36 2 0 35 68 1 0 36 37 1 0 37 38 1 0 37 69 1 0 37 70 1 0 38 39 1 0 38 71 1 0 38 72 1 0 39 40 1 0 40 73 1 0 40 74 1 0 40 75 1 0 41 42 1 0 42 76 1 0 42 77 1 0 42 78 1 0 43 79 1 0 44 45 1 0 45 80 1 0 45 81 1 0 45 82 1 0 46 47 1 0 47 83 1 0 47 84 1 0 47 85 1 0 M END > Phyto_00354 > Fangchinoline $$$$ Phyto_00355 SciTegic07211614013D 82 86 0 0 0 0 999 V2000 3.7719 0.9672 -1.9950 C 0 0 3.5539 1.5832 -0.6199 C 0 0 1 0 0 0 2.9518 2.4850 -0.7074 H 0 0 2.9519 0.6292 0.3991 C 0 0 1 0 0 0 3.0551 1.2151 1.3834 H 0 0 1.4649 0.4112 0.2784 C 0 0 1 0 0 0 1.0856 0.3269 1.3331 H 0 0 0.7658 1.6416 -0.3023 C 0 0 -0.7443 1.4634 -0.1551 C 0 0 -1.0780 0.1655 0.5942 C 0 0 1 0 0 0 -0.6246 0.2083 1.5906 H 0 0 -2.6023 0.1367 0.7845 C 0 0 1 0 0 0 -2.9915 -0.8829 1.8505 C 0 0 -3.0521 1.5173 1.3028 C 0 0 -4.5678 1.5026 1.5012 C 0 0 -5.2675 1.2900 0.1661 C 0 0 2 0 0 0 -5.0815 2.1601 -0.4762 H 0 0 -6.6810 1.1917 0.3833 O 0 0 -4.7874 0.0354 -0.5611 C 0 0 -5.4939 -1.1981 -0.0013 C 0 0 -5.2473 0.1887 -2.0333 C 0 0 -3.2801 -0.0953 -0.5546 C 0 0 2 0 0 0 -2.9064 0.7187 -1.2310 H 0 0 -2.7879 -1.3969 -1.1811 C 0 0 -1.2829 -1.2324 -1.4703 C 0 0 -0.5202 -1.0383 -0.1596 C 0 0 2 0 0 0 -0.6748 -2.3271 0.6631 C 0 0 0.9876 -0.8443 -0.4332 C 0 0 1 0 0 0 1.1931 -0.7429 -1.9471 C 0 0 1.7963 -2.0425 0.0709 C 0 0 3.2921 -1.8048 -0.1724 C 0 0 2 0 0 0 3.4935 -1.6507 -1.2273 H 0 0 4.0081 -2.9762 0.2520 O 0 0 3.7808 -0.6142 0.6473 C 0 0 2 0 0 0 3.6521 -0.9822 2.1452 C 0 0 5.2725 -0.3985 0.3961 C 0 0 5.6828 1.0441 0.3947 C 0 0 4.9176 1.9734 -0.0832 C 0 0 5.3501 3.3984 -0.1220 C 0 0 2.8078 0.7993 -2.4749 H 0 0 4.3689 1.6443 -2.6060 H 0 0 4.2952 0.0169 -1.8886 H 0 0 1.0761 2.5248 0.2652 H 0 0 1.0258 1.7885 -1.3443 H 0 0 -1.2096 1.4493 -1.1380 H 0 0 -1.1250 2.3134 0.4181 H 0 0 -2.3113 -0.7999 2.6982 H 0 0 -4.0115 -0.6898 2.1828 H 0 0 -2.9297 -1.8875 1.4321 H 0 0 -2.5543 1.7252 2.2448 H 0 0 -2.8079 2.2779 0.5635 H 0 0 -4.8749 0.7583 2.2252 H 0 0 -4.8684 2.4862 1.8979 H 0 0 -7.0719 1.9768 0.7906 H 0 0 -6.5581 -1.1424 -0.2303 H 0 0 -5.0714 -2.0953 -0.4535 H 0 0 -5.3563 -1.2364 1.0793 H 0 0 -4.8010 1.0861 -2.4618 H 0 0 -4.9308 -0.6833 -2.6056 H 0 0 -6.3336 0.2711 -2.0678 H 0 0 -2.9654 -2.2470 -0.5422 H 0 0 -3.2875 -1.5621 -2.1411 H 0 0 -1.1926 -0.3532 -2.1090 H 0 0 -0.9452 -2.1333 -1.9777 H 0 0 -0.2700 -2.1706 1.6630 H 0 0 -1.7307 -2.5876 0.7352 H 0 0 -0.1333 -3.1371 0.1745 H 0 0 2.2602 -0.7342 -2.1692 H 0 0 0.7275 -1.5992 -2.4351 H 0 0 0.7379 0.1767 -2.3148 H 0 0 1.6578 -2.2003 1.1367 H 0 0 1.5131 -2.9386 -0.4875 H 0 0 3.7581 -3.7824 -0.2198 H 0 0 2.6059 -1.1731 2.3839 H 0 0 4.0192 -0.1567 2.7550 H 0 0 4.2407 -1.8761 2.3516 H 0 0 5.8299 -0.9158 1.1867 H 0 0 5.5442 -0.8521 -0.5589 H 0 0 6.6396 1.3144 0.8051 H 0 0 5.0464 3.8955 0.7993 H 0 0 6.4346 3.4465 -0.2204 H 0 0 4.8856 3.8960 -0.9734 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 2 38 1 0 2 4 1 0 4 34 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 28 1 0 6 8 1 0 8 9 1 0 8 43 1 0 8 44 1 0 9 10 1 0 9 45 1 0 9 46 1 0 10 26 1 0 10 11 1 0 10 12 1 0 12 22 1 0 12 13 1 0 12 14 1 0 13 47 1 0 13 48 1 0 13 49 1 0 14 15 1 0 14 50 1 0 14 51 1 0 15 16 1 0 15 52 1 0 15 53 1 0 16 17 1 0 16 18 1 0 16 19 1 0 18 54 1 0 19 20 1 0 19 21 1 0 19 22 1 0 20 55 1 0 20 56 1 0 20 57 1 0 21 58 1 0 21 59 1 0 21 60 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 61 1 0 24 62 1 0 25 26 1 0 25 63 1 0 25 64 1 0 26 27 1 0 26 28 1 0 27 65 1 0 27 66 1 0 27 67 1 0 28 29 1 0 28 30 1 0 29 68 1 0 29 69 1 0 29 70 1 0 30 31 1 0 30 71 1 0 30 72 1 0 31 32 1 0 31 33 1 0 31 34 1 0 33 73 1 0 34 35 1 0 34 36 1 0 35 74 1 0 35 75 1 0 35 76 1 0 36 37 1 0 36 77 1 0 36 78 1 0 37 38 2 0 37 79 1 0 38 39 1 0 39 80 1 0 39 81 1 0 39 82 1 0 M END > Phyto_00355 > Faradiol $$$$ Phyto_00356 SciTegic07211614013D 49 53 0 0 0 0 999 V2000 6.7144 1.5700 1.7884 C 0 0 6.3844 0.3507 1.1202 O 0 0 5.1739 0.2928 0.5031 C 0 0 4.7873 -0.8639 -0.1668 C 0 0 3.5527 -0.9181 -0.7936 C 0 0 2.7081 0.1756 -0.7525 C 0 0 3.0924 1.3250 -0.0874 C 0 0 4.3228 1.3857 0.5400 C 0 0 1.3658 0.1150 -1.4348 C 0 0 1 0 0 0 1.4230 -0.4981 -2.3343 H 0 0 0.2917 -0.4382 -0.4693 C 0 0 1 0 0 0 0.2696 -1.5265 -0.4129 H 0 0 0.4590 0.2552 0.9037 C 0 0 -0.8946 0.4113 1.3783 O 0 0 -1.6938 0.7920 0.2467 C 0 0 1 0 0 0 -1.7448 1.8786 0.1783 H 0 0 -1.0188 0.1984 -1.0281 C 0 0 1 0 0 0 -1.6435 -0.5161 -1.5642 H 0 0 -0.5251 1.3587 -1.9114 C 0 0 0.9004 1.4423 -1.7533 O 0 0 -3.0812 0.2201 0.3845 C 0 0 -4.1688 0.9252 -0.0961 C 0 0 -5.4447 0.3990 0.0248 C 0 0 -5.6291 -0.8361 0.6412 C 0 0 -4.5350 -1.5346 1.1256 C 0 0 -3.2642 -1.0061 0.9964 C 0 0 -6.9623 -1.1291 0.6412 O 0 0 -7.5478 -0.2553 -0.3421 C 0 0 -6.6624 0.8800 -0.3614 O 0 0 5.6195 -1.9388 -0.2066 O 0 0 5.1567 -3.0917 -0.9128 C 0 0 6.7123 2.3899 1.0702 H 0 0 5.9786 1.7678 2.5678 H 0 0 7.7040 1.4823 2.2368 H 0 0 3.2501 -1.8148 -1.3139 H 0 0 2.4319 2.1791 -0.0616 H 0 0 4.6208 2.2849 1.0587 H 0 0 1.0326 -0.3750 1.5833 H 0 0 0.9401 1.2262 0.7859 H 0 0 -0.7710 1.1605 -2.9546 H 0 0 -0.9887 2.2915 -1.5906 H 0 0 -4.0233 1.8849 -0.5697 H 0 0 -4.6751 -2.4927 1.6041 H 0 0 -2.4126 -1.5520 1.3747 H 0 0 -7.5716 -0.7391 -1.3186 H 0 0 -8.5503 0.0459 -0.0383 H 0 0 5.9144 -3.8740 -0.8673 H 0 0 4.2349 -3.4518 -0.4560 H 0 0 4.9679 -2.8288 -1.9536 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 30 1 0 5 6 2 0 5 35 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 36 1 0 8 37 1 0 9 10 1 0 9 20 1 0 9 11 1 0 11 12 1 0 11 17 1 0 11 13 1 0 13 14 1 0 13 38 1 0 13 39 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 21 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 40 1 0 19 41 1 0 21 26 1 0 21 22 2 0 22 23 1 0 22 42 1 0 23 29 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 25 43 1 0 26 44 1 0 27 28 1 0 28 29 1 0 28 45 1 0 28 46 1 0 30 31 1 0 31 47 1 0 31 48 1 0 31 49 1 0 M END > Phyto_00356 > Fargesin $$$$ Phyto_00357 SciTegic07211614013D 42 41 0 0 0 0 999 V2000 -4.0702 2.0883 0.4641 C 0 0 -4.9614 0.9985 -0.0738 C 0 0 -4.4342 -0.0610 -0.6357 C 0 0 -2.9364 -0.1971 -0.7306 C 0 0 -2.4844 -1.4240 0.0641 C 0 0 -0.9866 -1.5601 -0.0308 C 0 0 -0.2226 -1.0591 0.9080 C 0 0 1.2766 -1.0951 0.7586 C 0 0 1.8298 0.3299 0.8221 C 0 0 3.3289 0.2939 0.6727 C 0 0 3.8742 0.4692 -0.5055 C 0 0 5.3722 0.4098 -0.6588 C 0 0 5.8078 1.4806 -1.4989 O 0 0 4.2008 0.0563 1.8787 C 0 0 -0.3677 -2.2725 -1.2057 C 0 0 -6.4589 1.1275 0.0348 C 0 0 -3.7973 2.7665 -0.3444 H 0 0 -4.6004 2.6417 1.2392 H 0 0 -3.1685 1.6449 0.8864 H 0 0 -5.0731 -0.8369 -1.0309 H 0 0 -2.4638 0.6955 -0.3208 H 0 0 -2.6476 -0.3142 -1.7751 H 0 0 -2.9571 -2.3166 -0.3457 H 0 0 -2.7732 -1.3069 1.1086 H 0 0 -0.6671 -0.6203 1.7891 H 0 0 1.5354 -1.5430 -0.2008 H 0 0 1.7079 -1.6885 1.5648 H 0 0 1.5709 0.7778 1.7815 H 0 0 1.3985 0.9233 0.0159 H 0 0 3.2502 0.6562 -1.3669 H 0 0 5.8416 0.5023 0.3206 H 0 0 5.6540 -0.5423 -1.1083 H 0 0 6.7639 1.5044 -1.6418 H 0 0 4.5223 1.0136 2.2890 H 0 0 3.6359 -0.4911 2.6333 H 0 0 5.0749 -0.5255 1.5861 H 0 0 0.1505 -3.1659 -0.8571 H 0 0 -1.1488 -2.5574 -1.9106 H 0 0 0.3430 -1.6097 -1.6993 H 0 0 -6.9321 0.2497 -0.4053 H 0 0 -6.7418 1.2048 1.0846 H 0 0 -6.7860 2.0213 -0.4964 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 23 1 0 5 24 1 0 6 7 2 0 6 15 1 0 7 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 8 27 1 0 9 10 1 0 9 28 1 0 9 29 1 0 10 11 2 0 10 14 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 12 32 1 0 13 33 1 0 14 34 1 0 14 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 15 39 1 0 16 40 1 0 16 41 1 0 16 42 1 0 M END > Phyto_00357 > E,E-Farnesol $$$$ Phyto_00358 SciTegic07211614013D 38 40 0 0 0 0 999 V2000 -5.3369 0.0715 -0.1100 C 0 0 -3.8362 0.1996 -0.0598 C 0 0 -3.0432 -0.9314 -0.1331 C 0 0 -3.6110 -2.1573 -0.2512 O 0 0 -1.6463 -0.8010 -0.0839 C 0 0 -1.0566 0.4716 0.0296 C 0 0 0.2895 0.6104 0.0658 O 0 0 1.0828 -0.5053 0.4702 C 0 0 2 0 0 0 0.9047 -0.7150 1.5249 H 0 0 2.5410 -0.1882 0.2597 C 0 0 2.9306 0.5836 -0.8193 C 0 0 4.2661 0.8804 -1.0112 C 0 0 5.2177 0.3942 -0.1265 C 0 0 6.5326 0.6801 -0.3163 O 0 0 4.8246 -0.3848 0.9521 C 0 0 3.4874 -0.6744 1.1426 C 0 0 0.6991 -1.7332 -0.3684 C 0 0 -0.7814 -1.9844 -0.1450 C 0 0 -1.2266 -3.1069 -0.0229 O 0 0 -1.8687 1.5896 0.1037 C 0 0 -1.2521 2.9586 0.2324 C 0 0 -3.2502 1.4540 0.0597 C 0 0 -4.0359 2.5576 0.1345 O 0 0 -5.7257 -0.0447 0.9016 H 0 0 -5.7631 0.9669 -0.5625 H 0 0 -5.6073 -0.8005 -0.7056 H 0 0 -3.7998 -2.5864 0.5946 H 0 0 2.1899 0.9582 -1.5103 H 0 0 4.5695 1.4874 -1.8515 H 0 0 7.0001 0.0355 -0.8649 H 0 0 5.5635 -0.7642 1.6425 H 0 0 3.1809 -1.2808 1.9821 H 0 0 0.8867 -1.5354 -1.4237 H 0 0 1.2760 -2.5993 -0.0439 H 0 0 -1.0792 3.3741 -0.7604 H 0 0 -1.9273 3.6106 0.7866 H 0 0 -0.3037 2.8814 0.7642 H 0 0 -4.2840 2.8033 1.0363 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 22 1 0 2 3 2 0 3 4 1 0 3 5 1 0 4 27 1 0 5 18 1 0 5 6 2 0 6 7 1 0 6 20 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 17 1 0 10 16 1 0 10 11 2 0 11 12 1 0 11 28 1 0 12 13 2 0 12 29 1 0 13 14 1 0 13 15 1 0 14 30 1 0 15 16 2 0 15 31 1 0 16 32 1 0 17 18 1 0 17 33 1 0 17 34 1 0 18 19 2 0 20 21 1 0 20 22 2 0 21 35 1 0 21 36 1 0 21 37 1 0 22 23 1 0 23 38 1 0 M END > Phyto_00358 > Farrerol $$$$ Phyto_00359 SciTegic07211614013D 27 28 0 0 0 0 999 V2000 -2.5677 0.8728 0.2512 C 0 0 -1.2533 0.1035 0.1046 C 0 0 2 0 0 0 -1.2584 -1.0598 -0.9336 C 0 0 -0.0341 -1.9529 -0.5386 C 0 0 0.5672 -1.2203 0.7002 C 0 0 2 0 0 0 1.2250 -1.8137 1.3352 H 0 0 -0.7269 -0.6458 1.3790 C 0 0 1.1775 0.0900 0.1145 C 0 0 -0.0232 0.9447 -0.2645 C 0 0 -0.0110 2.0497 -0.7515 O 0 0 2.0249 0.8013 1.1713 C 0 0 2.0204 -0.2224 -1.1235 C 0 0 -2.8168 1.3502 -0.6965 H 0 0 -3.3636 0.1823 0.5304 H 0 0 -2.4591 1.6338 1.0239 H 0 0 -2.1858 -1.6282 -0.8630 H 0 0 -1.1288 -0.6691 -1.9429 H 0 0 0.6933 -1.9886 -1.3497 H 0 0 -0.3532 -2.9593 -0.2678 H 0 0 -1.4063 -1.4353 1.7001 H 0 0 -0.4927 0.0422 2.1914 H 0 0 2.8339 0.1444 1.4907 H 0 0 2.4438 1.7139 0.7471 H 0 0 1.4007 1.0525 2.0288 H 0 0 1.3695 -0.5570 -1.9313 H 0 0 2.5546 0.6751 -1.4354 H 0 0 2.7377 -1.0080 -0.8859 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 7 1 0 2 9 1 0 2 3 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 7 1 0 5 8 1 0 7 20 1 0 7 21 1 0 8 9 1 0 8 11 1 0 8 12 1 0 9 10 2 0 11 22 1 0 11 23 1 0 11 24 1 0 12 25 1 0 12 26 1 0 12 27 1 0 M END > Phyto_00359 > (+)-Fenchone $$$$ Phyto_00360 SciTegic07211614013D 27 28 0 0 0 0 999 V2000 -2.5630 -0.8859 0.2583 C 0 0 -1.2501 -0.1161 0.1004 C 0 0 1 0 0 0 -1.2644 1.0463 -0.9387 C 0 0 -0.0686 1.9409 -0.5384 C 0 0 0.5561 1.2256 0.6990 C 0 0 1 0 0 0 1.1999 1.8369 1.3314 H 0 0 -0.7338 0.6391 1.3754 C 0 0 1.1803 -0.0791 0.1154 C 0 0 -0.0112 -0.9456 -0.2655 C 0 0 0.0128 -2.0509 -0.7514 O 0 0 2.0229 0.2407 -1.1210 C 0 0 2.0345 -0.7800 1.1737 C 0 0 -2.8288 -1.3496 -0.6916 H 0 0 -2.4423 -1.6579 1.0183 H 0 0 -3.3530 -0.1985 0.5608 H 0 0 -2.1973 1.6058 -0.8704 H 0 0 -1.1277 0.6582 -1.9480 H 0 0 0.6549 1.9956 -1.3518 H 0 0 -0.4137 2.9386 -0.2671 H 0 0 -1.4215 1.4222 1.6945 H 0 0 -0.4959 -0.0459 2.1892 H 0 0 2.7339 1.0314 -0.8816 H 0 0 2.5642 -0.6525 -1.4328 H 0 0 1.3708 0.5711 -1.9295 H 0 0 1.4125 -1.0364 2.0313 H 0 0 2.4632 -1.6887 0.7511 H 0 0 2.8365 -0.1142 1.4926 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 7 1 0 2 9 1 0 2 3 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 7 1 0 5 8 1 0 7 20 1 0 7 21 1 0 8 9 1 0 8 11 1 0 8 12 1 0 9 10 2 0 11 22 1 0 11 23 1 0 11 24 1 0 12 25 1 0 12 26 1 0 12 27 1 0 M END > Phyto_00360 > (-)-Fenchone $$$$ Phyto_00361 SciTegic07211614013D 24 24 0 0 0 0 999 V2000 -3.0322 -2.5575 -0.0011 C 0 0 -3.3184 -1.1574 0.0061 O 0 0 -2.2549 -0.3098 0.0083 C 0 0 -2.4626 1.0691 0.0152 C 0 0 -1.3797 1.9385 0.0179 C 0 0 -0.0944 1.4435 0.0133 C 0 0 0.1224 0.0606 0.0063 C 0 0 -0.9698 -0.8149 -0.0013 C 0 0 1.4926 -0.4704 0.0008 C 0 0 2.5453 0.3764 0.0025 C 0 0 3.8672 -0.1360 -0.0027 C 0 0 4.0536 -1.3381 -0.0088 O 0 0 4.9186 0.7098 -0.0066 O 0 0 -3.7277 1.5632 0.0189 O 0 0 -3.9663 -3.1193 -0.0021 H 0 0 -2.4576 -2.8062 -0.8933 H 0 0 -2.4545 -2.8148 0.8866 H 0 0 -1.5459 3.0056 0.0233 H 0 0 0.7458 2.1220 0.0147 H 0 0 -0.8078 -1.8826 -0.0112 H 0 0 1.6581 -1.5377 -0.0046 H 0 0 2.3798 1.4436 0.0079 H 0 0 5.7787 0.2680 -0.0143 H 0 0 -4.0950 1.7103 -0.8634 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 19 1 0 7 8 2 0 7 9 1 0 8 20 1 0 9 10 2 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 2 0 11 13 1 0 13 23 1 0 14 24 1 0 M END > Phyto_00361 > trans-Ferulic acid $$$$ Phyto_00362 SciTegic07211614013D 31 33 0 0 0 0 999 V2000 -2.0334 1.3267 0.9183 C 0 0 -3.3680 1.6701 0.9404 C 0 0 -4.2836 0.9598 0.1766 C 0 0 -3.8596 -0.1110 -0.6084 C 0 0 -2.5241 -0.4646 -0.6317 C 0 0 -1.6009 0.2540 0.1333 C 0 0 -0.1747 -0.1190 0.1128 C 0 0 0.1628 -1.4314 0.2622 C 0 0 1.5297 -1.8073 0.2387 C 0 0 1.8693 -2.9729 0.3641 O 0 0 2.5249 -0.7344 0.0631 C 0 0 2.0680 0.5875 -0.0763 C 0 0 0.7447 0.8480 -0.0470 O 0 0 2.9907 1.6108 -0.2425 C 0 0 4.3439 1.3186 -0.2689 C 0 0 4.7879 0.0053 -0.1301 C 0 0 3.8922 -1.0127 0.0338 C 0 0 5.2458 2.3203 -0.4311 O 0 0 -0.8050 -2.3740 0.4267 O 0 0 -4.7605 -0.8076 -1.3519 O 0 0 -5.5974 1.3058 0.1981 O 0 0 -1.3225 1.8835 1.5107 H 0 0 -3.7015 2.4966 1.5505 H 0 0 -2.1943 -1.2939 -1.2399 H 0 0 2.6544 2.6314 -0.3511 H 0 0 5.8462 -0.2090 -0.1525 H 0 0 4.2408 -2.0293 0.1404 H 0 0 5.5470 2.7164 0.3980 H 0 0 -0.4649 -3.2740 0.5240 H 0 0 -5.1549 -1.5595 -0.8890 H 0 0 -6.1115 0.8559 0.8825 H 0 0 1 6 1 0 1 2 2 0 1 22 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 21 1 0 4 5 1 0 4 20 1 0 5 6 2 0 5 24 1 0 6 7 1 0 7 13 1 0 7 8 2 0 8 9 1 0 8 19 1 0 9 10 2 0 9 11 1 0 11 17 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 14 25 1 0 15 16 1 0 15 18 1 0 16 17 2 0 16 26 1 0 17 27 1 0 18 28 1 0 19 29 1 0 20 30 1 0 21 31 1 0 M END > Phyto_00362 > Fisetin $$$$ Phyto_00363 SciTegic07211614013D 32 34 0 0 0 0 999 V2000 -6.2727 0.9366 -0.9396 C 0 0 -5.7272 0.0153 0.0068 O 0 0 -4.3740 -0.1067 0.0398 C 0 0 -3.7793 -0.9842 0.9358 C 0 0 -2.4062 -1.1099 0.9720 C 0 0 -1.6156 -0.3546 0.1076 C 0 0 -2.2155 0.5300 -0.7871 C 0 0 -3.5895 0.6469 -0.8224 C 0 0 -0.1387 -0.4874 0.1438 C 0 0 0.4667 -1.6540 -0.1995 C 0 0 1.7884 -1.8245 -0.1704 O 0 0 2.6286 -0.7749 -0.1032 C 0 0 2.1557 0.4978 0.2624 C 0 0 0.7157 0.6459 0.5480 C 0 0 0.2605 1.6414 1.0843 O 0 0 3.0283 1.5825 0.3445 C 0 0 4.3529 1.4084 0.0600 C 0 0 4.8324 0.1536 -0.3107 C 0 0 3.9786 -0.9328 -0.3924 C 0 0 6.1504 -0.0051 -0.5940 O 0 0 -5.8934 1.9373 -0.7327 H 0 0 -5.9809 0.6385 -1.9466 H 0 0 -7.3599 0.9368 -0.8614 H 0 0 -4.3924 -1.5695 1.6052 H 0 0 -1.9441 -1.7926 1.6697 H 0 0 -1.6054 1.1201 -1.4549 H 0 0 -4.0551 1.3292 -1.5183 H 0 0 -0.1522 -2.4826 -0.5104 H 0 0 2.6586 2.5556 0.6320 H 0 0 5.0312 2.2465 0.1222 H 0 0 4.3609 -1.9010 -0.6800 H 0 0 6.6918 -0.2406 0.1718 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 6 2 0 5 25 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 26 1 0 8 27 1 0 9 14 1 0 9 10 2 0 10 11 1 0 10 28 1 0 11 12 1 0 12 19 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 2 0 16 29 1 0 17 18 1 0 17 30 1 0 18 19 2 0 18 20 1 0 19 31 1 0 20 32 1 0 M END > Phyto_00363 > Formononetin $$$$ Phyto_00364 SciTegic07211614013D 63 65 0 0 0 0 999 V2000 -2.1737 -4.7676 -0.3071 C 0 0 -1.4083 -3.5915 0.2425 C 0 0 -0.9148 -3.6531 1.3436 O 0 0 -1.2703 -2.4775 -0.4935 O 0 0 -0.5135 -1.3839 0.0985 C 0 0 1 0 0 0 -0.6584 -1.4089 1.1837 H 0 0 0.9720 -1.5727 -0.2123 C 0 0 2 0 0 0 1.2913 -2.4847 0.3254 H 0 0 1.7827 -0.3943 0.3042 C 0 0 2 0 0 0 1.4978 -0.3173 1.3933 H 0 0 1.3200 0.9238 -0.3085 C 0 0 2 0 0 0 2.1126 2.0756 0.3346 C 0 0 2 0 0 0 1.8023 3.0168 -0.1181 H 0 0 3.6073 1.8608 0.0897 C 0 0 4.0580 0.5891 0.7969 C 0 0 3.2746 -0.6353 0.3161 C 0 0 3.5734 -1.7631 1.3367 C 0 0 3.8356 -1.0924 -1.0293 C 0 0 1.8871 2.1218 1.7428 O 0 0 -0.1563 1.0973 0.0052 C 0 0 2 0 0 0 -1.0495 -0.0591 -0.4412 C 0 0 2 0 0 0 -2.3428 0.1741 0.1195 O 0 0 -3.0318 1.3919 -0.0272 C 0 0 1 0 0 0 -2.1767 2.6526 -0.0864 C 0 0 -0.7711 2.3509 -0.5731 C 0 0 -0.2154 3.0839 -1.3479 O 0 0 -3.9497 1.3563 -1.2609 C 0 0 -3.9548 1.5403 1.1811 C 0 0 -3.9042 0.6660 2.1553 C 0 0 -1.2102 -0.1483 -1.9553 C 0 0 -0.3101 1.1872 1.4438 O 0 0 1.5909 0.9835 -1.8126 C 0 0 1.1563 -1.8208 -1.6001 O 0 0 -3.2243 -4.6788 -0.0305 H 0 0 -2.0840 -4.7840 -1.3933 H 0 0 -1.7663 -5.6908 0.1050 H 0 0 4.1519 2.7130 0.5224 H 0 0 3.8412 1.8231 -0.9658 H 0 0 3.9224 0.6995 1.8753 H 0 0 5.1228 0.4244 0.6005 H 0 0 3.0492 -2.6711 1.0387 H 0 0 4.6461 -1.9548 1.3626 H 0 0 3.2351 -1.4564 2.3264 H 0 0 3.6731 -0.3134 -1.7743 H 0 0 4.9041 -1.2841 -0.9312 H 0 0 3.3298 -2.0057 -1.3425 H 0 0 2.3647 2.8309 2.1946 H 0 0 -2.1177 3.1000 0.9118 H 0 0 -2.6400 3.3799 -0.7601 H 0 0 -3.3421 1.3480 -2.1658 H 0 0 -4.5664 0.4581 -1.2292 H 0 0 -4.5912 2.2376 -1.2621 H 0 0 -4.6490 2.3661 1.2321 H 0 0 -3.2099 -0.1597 2.1043 H 0 0 -4.5567 0.7709 3.0095 H 0 0 -2.0245 -0.8322 -2.1946 H 0 0 -1.4363 0.8401 -2.3554 H 0 0 -0.2846 -0.5164 -2.3979 H 0 0 -1.2171 1.3580 1.7325 H 0 0 1.1308 1.8794 -2.2294 H 0 0 2.6664 1.0126 -1.9872 H 0 0 1.1686 0.1010 -2.2932 H 0 0 0.7019 -2.6112 -1.9221 H 0 0 1 2 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 21 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 33 1 0 9 10 1 0 9 16 1 0 9 11 1 0 11 12 1 0 11 20 1 0 11 32 1 0 12 13 1 0 12 14 1 0 12 19 1 0 14 15 1 0 14 37 1 0 14 38 1 0 15 16 1 0 15 39 1 0 15 40 1 0 16 17 1 0 16 18 1 0 17 41 1 0 17 42 1 0 17 43 1 0 18 44 1 0 18 45 1 0 18 46 1 0 19 47 1 0 20 25 1 0 20 21 1 0 20 31 1 0 21 22 1 0 21 30 1 0 22 23 1 0 23 24 1 0 23 27 1 0 23 28 1 0 24 25 1 0 24 48 1 0 24 49 1 0 25 26 2 0 27 50 1 0 27 51 1 0 27 52 1 0 28 29 2 0 28 53 1 0 29 54 1 0 29 55 1 0 30 56 1 0 30 57 1 0 30 58 1 0 31 59 1 0 32 60 1 0 32 61 1 0 32 62 1 0 33 63 1 0 M END > Phyto_00364 > Forskolin $$$$ Phyto_00365 SciTegic07211614013D 80 83 0 0 0 0 999 V2000 1.7800 4.3966 0.7140 C 0 0 0.4504 3.7165 0.3816 C 0 0 1 0 0 0 0.3490 2.8073 0.9742 H 0 0 -0.7048 4.6679 0.7044 C 0 0 1 0 0 0 -0.5820 5.5937 0.1424 H 0 0 -2.0281 4.0031 0.3131 C 0 0 2 0 0 0 -2.1756 3.1041 0.9116 H 0 0 -1.9800 3.6299 -1.1720 C 0 0 2 0 0 0 -2.8960 3.1064 -1.4462 H 0 0 -0.7755 2.7187 -1.4222 C 0 0 1 0 0 0 -0.7114 2.4845 -2.4848 H 0 0 0.4188 3.3854 -1.0082 O 0 0 -0.9295 1.5097 -0.6761 O 0 0 0.0889 0.5389 -0.9259 C 0 0 -0.1755 -0.7072 -0.0784 C 0 0 2 0 0 0 -0.2571 -0.4227 0.9706 H 0 0 0.9801 -1.6964 -0.2507 C 0 0 2 0 0 0 1.0889 -1.9494 -1.3054 H 0 0 0.6807 -2.9662 0.5520 C 0 0 1 0 0 0 0.6220 -2.7218 1.6126 H 0 0 -0.6580 -3.5474 0.0865 C 0 0 2 0 0 0 -0.5830 -3.8386 -0.9612 H 0 0 -1.7504 -2.4867 0.2457 C 0 0 1 0 0 0 -1.8526 -2.2255 1.2990 H 0 0 -1.3941 -1.3220 -0.5017 O 0 0 -2.9910 -3.0036 -0.2399 O 0 0 -4.1041 -2.1312 -0.0350 C 0 0 -5.3719 -2.7831 -0.5906 C 0 0 -6.5458 -1.8632 -0.3745 C 0 0 -7.2906 -1.9564 0.7864 C 0 0 -8.3673 -1.1081 0.9888 C 0 0 -8.7030 -0.1708 0.0166 C 0 0 -7.9555 -0.0861 -1.1471 C 0 0 -6.8790 -0.9317 -1.3402 C 0 0 -9.7626 0.6599 0.2079 O 0 0 -9.0979 -1.1951 2.1326 O 0 0 -0.9844 -4.6916 0.8779 O 0 0 1.7195 -3.9237 0.3371 O 0 0 2.1904 -1.1046 0.2257 O 0 0 3.3384 -1.4982 -0.3641 C 0 0 3.3112 -2.3219 -1.2588 O 0 0 4.5763 -0.9518 0.0590 C 0 0 5.7257 -1.3459 -0.5316 C 0 0 7.0089 -0.7795 -0.0931 C 0 0 8.2005 -1.1821 -0.7074 C 0 0 9.4035 -0.6499 -0.2877 C 0 0 9.4287 0.2937 0.7387 C 0 0 8.2466 0.6977 1.3453 C 0 0 7.0426 0.1685 0.9363 C 0 0 10.6129 0.8195 1.1461 O 0 0 10.5636 -1.0418 -0.8794 O 0 0 -1.8529 4.8162 -1.9585 O 0 0 -3.1062 4.9125 0.5428 O 0 0 -0.7101 4.9548 2.1043 O 0 0 1.8810 5.3059 0.1215 H 0 0 1.8039 4.6491 1.7740 H 0 0 2.6022 3.7193 0.4831 H 0 0 1.0611 0.9566 -0.6644 H 0 0 0.0818 0.2683 -1.9818 H 0 0 -4.2286 -1.9455 1.0318 H 0 0 -3.9255 -1.1872 -0.5497 H 0 0 -5.2474 -2.9688 -1.6574 H 0 0 -5.5505 -3.7272 -0.0758 H 0 0 -7.0307 -2.6878 1.5375 H 0 0 -8.2137 0.6407 -1.9031 H 0 0 -6.2973 -0.8646 -2.2476 H 0 0 -10.6015 0.3097 -0.1217 H 0 0 -9.8418 -1.8104 2.0783 H 0 0 -1.8235 -5.1087 0.6390 H 0 0 1.5942 -4.7542 0.8163 H 0 0 4.6005 -0.2205 0.8533 H 0 0 5.7015 -2.0772 -1.3259 H 0 0 8.1794 -1.9097 -1.5053 H 0 0 8.2715 1.4290 2.1396 H 0 0 6.1248 0.4851 1.4094 H 0 0 10.8723 1.6202 0.6701 H 0 0 10.9830 -1.8036 -0.4565 H 0 0 -1.8113 4.6541 -2.9109 H 0 0 -3.9762 4.5564 0.3161 H 0 0 0.1013 5.3733 2.4231 H 0 0 1 2 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 54 1 0 6 7 1 0 6 8 1 0 6 53 1 0 8 9 1 0 8 10 1 0 8 52 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 58 1 0 14 59 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 39 1 0 19 20 1 0 19 21 1 0 19 38 1 0 21 22 1 0 21 23 1 0 21 37 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 27 60 1 0 27 61 1 0 28 29 1 0 28 62 1 0 28 63 1 0 29 34 1 0 29 30 2 0 30 31 1 0 30 64 1 0 31 32 2 0 31 36 1 0 32 33 1 0 32 35 1 0 33 34 2 0 33 65 1 0 34 66 1 0 35 67 1 0 36 68 1 0 37 69 1 0 38 70 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 2 0 42 71 1 0 43 44 1 0 43 72 1 0 44 49 1 0 44 45 2 0 45 46 1 0 45 73 1 0 46 47 2 0 46 51 1 0 47 48 1 0 47 50 1 0 48 49 2 0 48 74 1 0 49 75 1 0 50 76 1 0 51 77 1 0 52 78 1 0 53 79 1 0 54 80 1 0 M END > Phyto_00365 > Forsythoside A $$$$ Phyto_00366 SciTegic07211614013D 50 53 0 0 0 0 999 V2000 -3.7503 0.8435 2.7842 C 0 0 -3.7397 0.1392 1.4260 C 0 0 1 0 0 0 -2.9567 -0.6190 1.4158 H 0 0 -5.0974 -0.5256 1.1849 C 0 0 1 0 0 0 -5.8859 0.2253 1.2357 H 0 0 -5.0993 -1.1769 -0.2015 C 0 0 2 0 0 0 -4.3448 -1.9627 -0.2363 H 0 0 -4.7786 -0.1115 -1.2544 C 0 0 2 0 0 0 -4.7234 -0.5770 -2.2385 H 0 0 -3.4332 0.5373 -0.9191 C 0 0 1 0 0 0 -3.2200 1.3258 -1.6409 H 0 0 -3.4897 1.0965 0.3948 O 0 0 -2.4014 -0.4499 -0.9729 O 0 0 -1.1261 -0.0182 -0.8023 C 0 0 -0.8781 1.3277 -0.5880 C 0 0 0.4231 1.7828 -0.4112 C 0 0 1.4866 0.8754 -0.4499 C 0 0 1.2300 -0.4936 -0.6684 C 0 0 -0.0752 -0.9327 -0.8381 C 0 0 2.3568 -1.4515 -0.7082 C 0 0 2.1933 -2.5770 -1.1364 O 0 0 3.6849 -1.0209 -0.2205 C 0 0 4.6848 -1.9540 0.0254 C 0 0 5.9243 -1.5357 0.4842 C 0 0 6.1773 -0.1968 0.6999 C 0 0 5.1893 0.7549 0.4593 C 0 0 3.9361 0.3478 -0.0025 C 0 0 2.8730 1.3379 -0.2637 C 0 0 3.1387 2.5234 -0.3241 O 0 0 5.4433 2.0699 0.6719 O 0 0 7.0049 -2.5522 0.7490 C 0 0 0.6606 3.1013 -0.2024 O 0 0 -5.8027 0.8852 -1.2543 O 0 0 -6.3866 -1.7382 -0.4661 O 0 0 -5.3240 -1.5241 2.1818 O 0 0 -3.9420 0.1134 3.5705 H 0 0 -2.7836 1.3168 2.9557 H 0 0 -4.5331 1.6020 2.7940 H 0 0 -1.7004 2.0272 -0.5579 H 0 0 -0.2760 -1.9812 -1.0015 H 0 0 4.4963 -3.0044 -0.1404 H 0 0 7.1474 0.1153 1.0574 H 0 0 5.2359 2.3707 1.5672 H 0 0 7.5923 -2.7025 -0.1568 H 0 0 7.6540 -2.1928 1.5475 H 0 0 6.5499 -3.4966 1.0478 H 0 0 0.6546 3.3593 0.7295 H 0 0 -5.6609 1.5948 -1.8958 H 0 0 -6.4602 -2.1624 -1.3320 H 0 0 -5.3355 -1.1815 3.0861 H 0 0 1 2 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 35 1 0 6 7 1 0 6 8 1 0 6 34 1 0 8 9 1 0 8 10 1 0 8 33 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 39 1 0 16 17 2 0 16 32 1 0 17 28 1 0 17 18 1 0 18 19 2 0 18 20 1 0 19 40 1 0 20 21 2 0 20 22 1 0 22 27 1 0 22 23 2 0 23 24 1 0 23 41 1 0 24 25 2 0 24 31 1 0 25 26 1 0 25 42 1 0 26 27 2 0 26 30 1 0 27 28 1 0 28 29 2 0 30 43 1 0 31 44 1 0 31 45 1 0 31 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 M END > Phyto_00366 > Frangulin A $$$$ Phyto_00367 SciTegic07211614013D 47 50 0 0 0 0 999 V2000 7.4466 2.0816 0.1489 C 0 0 6.2321 1.1932 0.0654 C 0 0 6.3778 -0.1751 0.1631 C 0 0 5.2652 -1.0095 0.0876 C 0 0 3.9962 -0.4541 -0.0881 C 0 0 3.8550 0.9438 -0.1873 C 0 0 4.9784 1.7581 -0.1108 C 0 0 2.5104 1.5311 -0.3726 C 0 0 2.3868 2.6930 -0.7065 O 0 0 1.3179 0.6852 -0.1467 C 0 0 0.0590 1.2570 -0.0319 C 0 0 -1.0550 0.4474 0.1819 C 0 0 -0.9150 -0.9273 0.2808 C 0 0 0.3397 -1.5150 0.1732 C 0 0 1.4645 -0.7135 -0.0472 C 0 0 2.8024 -1.3183 -0.1701 C 0 0 2.9220 -2.5172 -0.3372 O 0 0 0.4722 -2.8605 0.2759 O 0 0 -2.2853 1.0094 0.2936 O 0 0 -3.3856 0.1241 0.5116 C 0 0 1 0 0 0 -3.1863 -0.5250 1.3643 H 0 0 -4.6853 0.9274 0.7394 C 0 0 1 0 0 0 -4.6077 1.9158 0.2863 H 0 0 -5.7738 0.0887 0.0330 C 0 0 2 0 0 0 -5.0030 -1.1222 -0.5381 C 0 0 -3.6406 -0.6622 -0.6728 O 0 0 -6.4216 0.8928 -1.0961 C 0 0 -7.4233 0.0974 -1.7333 O 0 0 -6.7608 -0.3434 0.9717 O 0 0 -4.9668 1.0389 2.1360 O 0 0 5.4135 -2.3538 0.1848 O 0 0 7.8538 2.2351 -0.8505 H 0 0 7.1647 3.0430 0.5780 H 0 0 8.1997 1.6090 0.7794 H 0 0 7.3605 -0.6019 0.2992 H 0 0 4.8748 2.8304 -0.1872 H 0 0 -0.0575 2.3280 -0.1077 H 0 0 -1.7851 -1.5452 0.4469 H 0 0 0.3994 -3.3284 -0.5672 H 0 0 -5.0528 -1.9638 0.1528 H 0 0 -5.4062 -1.4042 -1.5107 H 0 0 -6.8793 1.7926 -0.6851 H 0 0 -5.6614 1.1725 -1.8254 H 0 0 -7.8767 0.5447 -2.4609 H 0 0 -7.4686 -0.8744 0.5817 H 0 0 -4.2846 1.5046 2.6387 H 0 0 5.5548 -2.7962 -0.6634 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 35 1 0 4 5 2 0 4 31 1 0 5 16 1 0 5 6 1 0 6 7 2 0 6 8 1 0 7 36 1 0 8 9 2 0 8 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 37 1 0 12 13 2 0 12 19 1 0 13 14 1 0 13 38 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 18 39 1 0 19 20 1 0 20 21 1 0 20 26 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 30 1 0 24 25 1 0 24 27 1 0 24 29 1 0 25 26 1 0 25 40 1 0 25 41 1 0 27 28 1 0 27 42 1 0 27 43 1 0 28 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > Phyto_00367 > Frangulin B $$$$ Phyto_00368 SciTegic07211614013D 23 24 0 0 0 0 999 V2000 -3.5654 -2.0652 -0.0106 C 0 0 -3.2552 -0.6703 -0.0065 O 0 0 -1.9380 -0.3307 -0.0031 C 0 0 -1.5667 1.0154 -0.0047 C 0 0 -0.2273 1.3757 0.0050 C 0 0 0.7559 0.3919 0.0040 C 0 0 0.3806 -0.9636 -0.0003 C 0 0 -0.9742 -1.3170 -0.0038 C 0 0 1.4258 -1.9893 -0.0015 C 0 0 2.7226 -1.5848 0.0017 C 0 0 3.0277 -0.2082 0.0059 C 0 0 4.1946 0.1411 0.0092 O 0 0 2.0654 0.7269 0.0070 O 0 0 0.1245 2.6903 0.0086 O 0 0 -2.5249 1.9796 -0.0097 O 0 0 -4.6475 -2.1967 -0.0131 H 0 0 -3.1445 -2.5337 0.8790 H 0 0 -3.1411 -2.5291 -0.9010 H 0 0 -1.2631 -2.3576 -0.0066 H 0 0 1.1724 -3.0392 -0.0051 H 0 0 3.5178 -2.3156 0.0006 H 0 0 0.2273 3.0723 -0.8738 H 0 0 -2.8049 2.2604 0.8723 H 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 5 14 1 0 6 13 1 0 6 7 1 0 7 8 2 0 7 9 1 0 8 19 1 0 9 10 2 0 9 20 1 0 10 11 1 0 10 21 1 0 11 12 2 0 11 13 1 0 14 22 1 0 15 23 1 0 M END > Phyto_00368 > Fraxetin $$$$ Phyto_00369 SciTegic07211614013D 44 46 0 0 0 0 999 V2000 -4.1137 -3.6144 0.1282 C 0 0 -2.8614 -3.1506 0.6371 O 0 0 -2.5740 -1.8326 0.4626 C 0 0 -1.3667 -1.3153 0.9363 C 0 0 -1.0613 0.0270 0.7659 C 0 0 -1.9639 0.8677 0.1233 C 0 0 -3.1773 0.3442 -0.3585 C 0 0 -3.4763 -1.0121 -0.1812 C 0 0 -4.1163 1.2394 -1.0378 C 0 0 -3.7771 2.5486 -1.1659 C 0 0 -2.5414 3.0052 -0.6633 C 0 0 -2.2453 4.1795 -0.7932 O 0 0 -1.6832 2.1790 -0.0459 O 0 0 0.1175 0.5219 1.2320 O 0 0 1.2327 0.4904 0.3389 C 0 0 1 0 0 0 0.9704 0.9996 -0.5885 H 0 0 2.4267 1.1951 0.9881 C 0 0 1 0 0 0 2.6640 0.7114 1.9356 H 0 0 3.6346 1.1046 0.0505 C 0 0 2 0 0 0 3.4160 1.6325 -0.8777 H 0 0 3.9233 -0.3690 -0.2519 C 0 0 1 0 0 0 4.1911 -0.8843 0.6705 H 0 0 2.6714 -1.0133 -0.8530 C 0 0 2 0 0 0 2.4279 -0.5240 -1.7960 H 0 0 1.5785 -0.8670 0.0560 O 0 0 2.9323 -2.5002 -1.1021 C 0 0 1.8072 -3.0761 -1.7687 O 0 0 5.0029 -0.4629 -1.1835 O 0 0 4.7734 1.6956 0.6797 O 0 0 2.1033 2.5677 1.2192 O 0 0 -0.4844 -2.1330 1.5694 O 0 0 -4.1534 -3.4460 -0.9479 H 0 0 -4.2169 -4.6800 0.3332 H 0 0 -4.9258 -3.0711 0.6113 H 0 0 -4.4095 -1.4140 -0.5473 H 0 0 -5.0584 0.8710 -1.4163 H 0 0 -4.4486 3.2362 -1.6586 H 0 0 3.0884 -3.0063 -0.1494 H 0 0 3.8204 -2.6141 -1.7237 H 0 0 1.9032 -4.0193 -1.9590 H 0 0 5.8299 -0.0737 -0.8677 H 0 0 4.6579 2.6286 0.9058 H 0 0 1.3431 2.6999 1.8020 H 0 0 -0.6126 -2.1841 2.5265 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 31 1 0 5 6 2 0 5 14 1 0 6 13 1 0 6 7 1 0 7 8 2 0 7 9 1 0 8 35 1 0 9 10 2 0 9 36 1 0 10 11 1 0 10 37 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 30 1 0 19 20 1 0 19 21 1 0 19 29 1 0 21 22 1 0 21 23 1 0 21 28 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 26 38 1 0 26 39 1 0 27 40 1 0 28 41 1 0 29 42 1 0 30 43 1 0 31 44 1 0 M END > Phyto_00369 > Fraxin $$$$ Phyto_00370 SciTegic07211614013D 33 35 0 0 0 0 999 V2000 3.9268 -0.7774 0.2146 C 0 0 2.7673 0.1807 0.1215 C 0 0 1.5451 -0.3047 0.0270 C 0 0 1.0786 -1.6772 -0.1701 C 0 0 1.7581 -2.6704 -0.0002 O 0 0 -0.2096 -1.6869 -0.5664 O 0 0 -0.6808 -0.3107 -0.8235 C 0 0 2 0 0 0 -0.6055 -0.0700 -1.8839 H 0 0 0.2881 0.5569 -0.0049 C 0 0 2 0 0 0 0.6712 1.8407 -0.7432 C 0 0 1.7947 2.5136 0.0479 C 0 0 3.0413 1.6537 0.1394 C 0 0 -0.2489 0.8456 1.3984 C 0 0 -2.0951 -0.1238 -0.3379 C 0 0 -2.6571 -0.7057 0.7368 C 0 0 -3.9279 -0.2817 0.8329 O 0 0 -4.1954 0.5637 -0.1758 C 0 0 -3.0877 0.6919 -0.9281 C 0 0 4.8579 -0.2152 0.2862 H 0 0 3.8111 -1.4029 1.0998 H 0 0 3.9501 -1.4071 -0.6747 H 0 0 1.0195 1.5996 -1.7475 H 0 0 -0.1906 2.5057 -0.7997 H 0 0 2.0514 3.4555 -0.4369 H 0 0 1.4379 2.7248 1.0560 H 0 0 3.6929 1.8961 -0.7001 H 0 0 3.5637 1.8965 1.0647 H 0 0 -1.1426 1.4652 1.3251 H 0 0 0.5109 1.3709 1.9772 H 0 0 -0.4974 -0.0935 1.8927 H 0 0 -2.1687 -1.3949 1.4096 H 0 0 -5.1398 1.0566 -0.3532 H 0 0 -2.9778 1.3007 -1.8133 H 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 12 1 0 2 3 2 0 3 9 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 14 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 22 1 0 10 23 1 0 11 12 1 0 11 24 1 0 11 25 1 0 12 26 1 0 12 27 1 0 13 28 1 0 13 29 1 0 13 30 1 0 14 18 1 0 14 15 2 0 15 16 1 0 15 31 1 0 16 17 1 0 17 18 2 0 17 32 1 0 18 33 1 0 M END > Phyto_00370 > Fraxinellone $$$$ Phyto_00371 SciTegic07211614013D 26 27 0 0 0 0 999 V2000 2.6619 3.0815 -0.1800 C 0 0 2.8190 1.6690 -0.0310 O 0 0 1.6841 0.9251 0.0274 C 0 0 1.7713 -0.4587 0.1722 C 0 0 0.6208 -1.2254 0.2327 C 0 0 -0.6351 -0.6002 0.1476 C 0 0 -1.8291 -1.3635 0.2066 C 0 0 -3.0228 -0.7207 0.1203 C 0 0 -3.0568 0.6803 -0.0252 C 0 0 -4.1312 1.2486 -0.1071 O 0 0 -1.9226 1.3992 -0.0805 O 0 0 -0.7144 0.7977 0.0019 C 0 0 0.4488 1.5481 -0.0572 C 0 0 0.7048 -2.5738 0.3730 O 0 0 0.7658 -3.3482 -0.8264 C 0 0 2.9914 -1.0573 0.2540 O 0 0 2.1259 3.2918 -1.1055 H 0 0 2.0967 3.4753 0.6647 H 0 0 3.6432 3.5548 -0.2128 H 0 0 -1.7900 -2.4371 0.3179 H 0 0 -3.9441 -1.2827 0.1626 H 0 0 0.3928 2.6208 -0.1697 H 0 0 -0.1313 -3.1708 -1.4195 H 0 0 1.6450 -3.0583 -1.4018 H 0 0 0.8303 -4.4064 -0.5728 H 0 0 3.3582 -1.3210 -0.6010 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 3 13 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 5 14 1 0 6 12 1 0 6 7 1 0 7 8 2 0 7 20 1 0 8 9 1 0 8 21 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 22 1 0 14 15 1 0 15 23 1 0 15 24 1 0 15 25 1 0 16 26 1 0 M END > Phyto_00371 > Fraxinol $$$$ Phyto_00372 SciTegic07211614013D 81 85 0 0 0 0 999 V2000 5.6512 1.0646 -1.5494 C 0 0 4.6176 -0.0156 -1.2359 C 0 0 1 0 0 0 4.0891 -0.3098 -2.1370 H 0 0 5.3099 -1.2130 -0.6217 C 0 0 6.5197 -1.2690 -0.5827 O 0 0 4.4707 -2.3367 -0.0591 C 0 0 3.4088 -1.7403 0.8786 C 0 0 2.6757 -0.6277 0.1377 C 0 0 2 0 0 0 2.3534 -1.0674 -0.8389 H 0 0 3.5995 0.5284 -0.2026 C 0 0 2 0 0 0 2.8685 1.7053 -0.8403 C 0 0 1.6005 2.0721 -0.0618 C 0 0 0.7156 0.8264 -0.0141 C 0 0 1 0 0 0 0.7432 0.4258 -1.0593 H 0 0 1.3800 -0.2319 0.8521 C 0 0 1 0 0 0 0.4909 -1.4760 0.9670 C 0 0 -0.9424 -1.1160 1.3409 C 0 0 -1.5506 -0.1604 0.3081 C 0 0 2 0 0 0 -0.7309 1.1343 0.3068 C 0 0 2 0 0 0 -1.3211 2.0610 -0.7649 C 0 0 -2.7477 2.4385 -0.3969 C 0 0 -3.6504 1.2290 -0.1624 C 0 0 2 0 0 0 -3.0084 0.1243 0.6427 C 0 0 1 0 0 0 -3.0102 0.4945 1.7066 H 0 0 -3.8223 -1.1512 0.6993 C 0 0 -4.8053 -1.4695 -0.3961 C 0 0 -5.1981 -0.3557 -1.3422 C 0 0 -4.1616 0.7364 -1.5135 C 0 0 -6.1084 -1.9701 0.2815 C 0 0 -4.2777 -2.6603 -1.2239 C 0 0 -4.8701 1.7515 0.6381 C 0 0 -0.8605 1.8560 1.6520 C 0 0 -1.4516 -0.8401 -1.0643 C 0 0 1.6863 0.2481 2.2682 C 0 0 4.4068 1.0222 0.9996 C 0 0 6.3869 0.6708 -2.2508 H 0 0 5.1527 1.9271 -1.9917 H 0 0 6.1517 1.3665 -0.6294 H 0 0 5.1024 -3.0277 0.4995 H 0 0 3.9764 -2.8678 -0.8746 H 0 0 3.8833 -1.3864 1.7874 H 0 0 2.7011 -2.5360 1.1384 H 0 0 3.5217 2.5818 -0.8553 H 0 0 2.5925 1.4512 -1.8649 H 0 0 1.0807 2.8660 -0.6057 H 0 0 1.8556 2.4294 0.9252 H 0 0 0.5327 -2.0507 0.0499 H 0 0 0.9020 -2.1084 1.7715 H 0 0 -1.5304 -2.0410 1.3587 H 0 0 -0.9837 -0.6818 2.3350 H 0 0 -1.2860 1.5971 -1.7438 H 0 0 -0.7148 2.9744 -0.8037 H 0 0 -3.1753 3.0125 -1.2402 H 0 0 -2.7781 3.0981 0.4667 H 0 0 -3.1294 -2.0125 0.7915 H 0 0 -4.3700 -1.1585 1.6683 H 0 0 -6.1581 0.0770 -1.0316 H 0 0 -5.3872 -0.8052 -2.3390 H 0 0 -4.6479 1.5954 -2.0177 H 0 0 -3.3518 0.4239 -2.1613 H 0 0 -6.7964 -2.3367 -0.4803 H 0 0 -5.8706 -2.7769 0.9748 H 0 0 -6.5735 -1.1484 0.8261 H 0 0 -3.4103 -2.3440 -1.8033 H 0 0 -3.9910 -3.4703 -0.5534 H 0 0 -5.0592 -3.0075 -1.8999 H 0 0 -4.5354 2.1323 1.6029 H 0 0 -5.3551 2.5522 0.0798 H 0 0 -5.5778 0.9373 0.7945 H 0 0 -0.2039 2.7260 1.6623 H 0 0 -1.8922 2.1779 1.7936 H 0 0 -0.5777 1.1777 2.4570 H 0 0 -2.0239 -1.7677 -1.0524 H 0 0 -1.8532 -0.1752 -1.8289 H 0 0 -0.4074 -1.0603 -1.2862 H 0 0 0.7611 0.3012 2.8420 H 0 0 2.3719 -0.4501 2.7483 H 0 0 2.1447 1.2362 2.2258 H 0 0 5.0903 0.2381 1.3251 H 0 0 4.9772 1.9066 0.7156 H 0 0 3.7279 1.2739 1.8144 H 0 0 1 2 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 3 1 0 2 10 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 39 1 0 6 40 1 0 7 8 1 0 7 41 1 0 7 42 1 0 8 9 1 0 8 15 1 0 8 10 1 0 10 11 1 0 10 35 1 0 11 12 1 0 11 43 1 0 11 44 1 0 12 13 1 0 12 45 1 0 12 46 1 0 13 14 1 0 13 19 1 0 13 15 1 0 15 16 1 0 15 34 1 0 16 17 1 0 16 47 1 0 16 48 1 0 17 18 1 0 17 49 1 0 17 50 1 0 18 23 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 32 1 0 20 21 1 0 20 51 1 0 20 52 1 0 21 22 1 0 21 53 1 0 21 54 1 0 22 28 1 0 22 23 1 0 22 31 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 55 1 0 25 56 1 0 26 27 1 0 26 29 1 0 26 30 1 0 27 28 1 0 27 57 1 0 27 58 1 0 28 59 1 0 28 60 1 0 29 61 1 0 29 62 1 0 29 63 1 0 30 64 1 0 30 65 1 0 30 66 1 0 31 67 1 0 31 68 1 0 31 69 1 0 32 70 1 0 32 71 1 0 32 72 1 0 33 73 1 0 33 74 1 0 33 75 1 0 34 76 1 0 34 77 1 0 34 78 1 0 35 79 1 0 35 80 1 0 35 81 1 0 M END > Phyto_00372 > Friedelin $$$$ Phyto_00373 SciTegic07211614013D 12 11 0 0 0 0 999 V2000 0.5096 0.4373 0.0000 C 0 0 -0.5096 -0.4373 0.0000 C 0 0 -1.9018 0.0519 0.0000 C 0 0 -2.1260 1.2455 0.0000 O 0 0 -2.9243 -0.8258 0.0000 O 0 0 1.9018 -0.0519 0.0000 C 0 0 2.1260 -1.2455 0.0000 O 0 0 2.9243 0.8258 0.0000 O 0 0 0.3102 1.4988 0.0000 H 0 0 -0.3102 -1.4988 0.0000 H 0 0 -3.8186 -0.4579 0.0000 H 0 0 3.8186 0.4579 0.0000 H 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 5 1 0 5 11 1 0 6 7 2 0 6 8 1 0 8 12 1 0 M END > Phyto_00373 > Fumaric acid $$$$ Phyto_00374 SciTegic07211614013D 34 36 0 0 0 0 999 V2000 -2.1532 2.6580 0.0705 C 0 0 -2.2071 1.1601 0.2265 C 0 0 -3.3672 0.5241 0.1059 C 0 0 -3.4167 -0.9384 0.2699 C 0 0 -2.3049 -1.6528 0.1337 C 0 0 -0.9983 -0.9725 -0.1760 C 0 0 1 0 0 0 -0.8690 -0.7808 -1.6884 C 0 0 -0.9460 0.3913 0.5181 C 0 0 1 0 0 0 -0.8472 0.2486 1.5942 H 0 0 0.2604 1.1804 -0.0111 C 0 0 1.4753 0.2928 0.0643 C 0 0 1.4362 -1.0470 0.2167 C 0 0 2.6937 -1.5037 0.2444 O 0 0 3.5471 -0.4726 0.1090 C 0 0 2.8304 0.6629 -0.0055 C 0 0 3.3749 2.0576 -0.1768 C 0 0 0.1593 -1.8440 0.3302 C 0 0 -3.1538 3.0381 -0.1356 H 0 0 -1.7768 3.1058 0.9902 H 0 0 -1.4901 2.9137 -0.7559 H 0 0 -4.2694 1.0769 -0.1108 H 0 0 -4.3517 -1.4276 0.5000 H 0 0 -2.3387 -2.7264 0.2461 H 0 0 -0.9027 -1.7520 -2.1820 H 0 0 -1.6912 -0.1619 -2.0478 H 0 0 0.0789 -0.2918 -1.9130 H 0 0 0.0827 1.4730 -1.0460 H 0 0 0.4157 2.0687 0.6011 H 0 0 4.6247 -0.5430 0.0947 H 0 0 3.5268 2.5112 0.8027 H 0 0 4.3256 2.0138 -0.7082 H 0 0 2.6663 2.6567 -0.7487 H 0 0 -0.0131 -2.1155 1.3716 H 0 0 0.2337 -2.7457 -0.2778 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 8 1 0 2 3 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 22 1 0 5 6 1 0 5 23 1 0 6 17 1 0 6 7 1 0 6 8 1 0 7 24 1 0 7 25 1 0 7 26 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 27 1 0 10 28 1 0 11 15 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 2 0 14 29 1 0 15 16 1 0 16 30 1 0 16 31 1 0 16 32 1 0 17 33 1 0 17 34 1 0 M END > Phyto_00374 > Furanoeudesma-1,3-diene $$$$ Phyto_00375 SciTegic07211614013D 71 76 0 0 0 0 999 V2000 2.4172 -1.9631 -3.2652 C 0 0 1.1668 -1.3193 -2.6627 C 0 0 1.3609 -1.1291 -1.2223 N 0 0 0.1294 -0.7377 -0.5452 C 0 0 0.3868 -0.7739 0.9834 C 0 0 0.8900 -2.1215 1.4278 C 0 0 1 0 0 0 0.8584 -2.1557 2.5225 H 0 0 0.0175 -3.1441 0.9341 O 0 0 2.3006 -2.4653 0.9814 C 0 0 3.2312 -1.3003 1.3033 C 0 0 2.7361 -0.0579 0.5568 C 0 0 1 0 0 0 3.8061 1.0207 0.7581 C 0 0 5.0500 0.5633 0.2235 O 0 0 6.1209 1.4995 0.3606 C 0 0 2.5681 -0.3783 -0.9249 C 0 0 1.3860 0.3946 1.1315 C 0 0 1 0 0 0 1.4678 0.7330 2.1733 H 0 0 0.8259 1.4831 0.1849 C 0 0 1 0 0 0 0.2581 2.2178 0.7839 H 0 0 1.7796 2.2042 -0.5736 O 0 0 1.4091 3.5591 -0.8363 C 0 0 -0.1756 0.7602 -0.7583 C 0 0 -1.5731 1.0963 -0.1906 C 0 0 2 0 0 0 -2.6341 0.3279 -0.9381 C 0 0 1 0 0 0 -3.2673 1.1146 -1.4372 H 0 0 -2.0738 -0.3937 -2.0400 O 0 0 -3.6187 -0.5460 -0.2006 C 0 0 2 0 0 0 -3.5874 -1.5625 -0.6466 H 0 0 -4.9562 -0.0570 -0.4057 O 0 0 -5.5637 -0.5155 -1.6151 C 0 0 -3.3322 -0.6690 1.3020 C 0 0 2 0 0 0 -4.1576 -1.1372 1.8633 H 0 0 -2.9905 0.7482 1.8188 C 0 0 2 0 0 0 -3.0224 0.7850 2.9125 H 0 0 -3.8388 1.7498 1.2635 O 0 0 -1.8045 2.5165 -0.4326 O 0 0 -1.5255 0.8968 1.3202 C 0 0 1 0 0 0 -1.0330 1.7355 1.8312 H 0 0 -0.9099 -0.4509 1.7100 C 0 0 1 0 0 0 -2.0133 -1.4796 1.4276 C 0 0 -0.7080 -0.4535 2.7866 H 0 0 3.2768 -1.3143 -3.0970 H 0 0 2.5927 -2.9290 -2.7915 H 0 0 2.2728 -2.1045 -4.3363 H 0 0 0.3071 -1.9681 -2.8309 H 0 0 0.9912 -0.3534 -3.1363 H 0 0 -0.6967 -1.3982 -0.8178 H 0 0 0.2286 -4.0309 1.2569 H 0 0 2.3176 -2.6815 -0.0848 H 0 0 2.6395 -3.3567 1.5215 H 0 0 4.2451 -1.5286 0.9790 H 0 0 3.2214 -1.0973 2.3733 H 0 0 3.9211 1.2243 1.8227 H 0 0 3.5034 1.9331 0.2443 H 0 0 7.0294 1.0777 -0.0692 H 0 0 5.8662 2.4219 -0.1614 H 0 0 6.2839 1.7130 1.4170 H 0 0 2.6096 0.5255 -1.5278 H 0 0 3.4331 -0.9929 -1.2348 H 0 0 2.1912 4.0426 -1.4216 H 0 0 0.4731 3.5781 -1.3946 H 0 0 1.2804 4.0900 0.1069 H 0 0 -0.0528 1.0897 -1.7942 H 0 0 -2.7214 -0.9015 -2.5477 H 0 0 -6.5694 -0.1030 -1.6957 H 0 0 -4.9677 -0.1893 -2.4674 H 0 0 -5.6173 -1.6042 -1.6047 H 0 0 -4.7599 1.6890 1.5517 H 0 0 -2.6596 2.8357 -0.1132 H 0 0 -1.8190 -2.0032 0.4932 H 0 0 -2.0836 -2.1878 2.2523 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 3 1 0 2 45 1 0 2 46 1 0 3 15 1 0 3 4 1 0 4 22 1 0 4 5 1 0 4 47 1 0 5 39 1 0 5 6 1 0 5 16 1 0 6 7 1 0 6 8 1 0 6 9 1 0 8 48 1 0 9 10 1 0 9 49 1 0 9 50 1 0 10 11 1 0 10 51 1 0 10 52 1 0 11 16 1 0 11 12 1 0 11 15 1 0 12 13 1 0 12 53 1 0 12 54 1 0 13 14 1 0 14 55 1 0 14 56 1 0 14 57 1 0 15 58 1 0 15 59 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 22 1 0 20 21 1 0 21 60 1 0 21 61 1 0 21 62 1 0 22 23 1 0 22 63 1 0 23 24 1 0 23 36 1 0 23 37 1 0 24 25 1 0 24 26 1 0 24 27 1 0 26 64 1 0 27 28 1 0 27 29 1 0 27 31 1 0 29 30 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 40 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 37 1 0 33 35 1 0 35 68 1 0 36 69 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 40 70 1 0 40 71 1 0 M END > Phyto_00375 > Fuziline $$$$ Phyto_00376 SciTegic07211614013D 30 32 0 0 0 0 999 V2000 5.1994 0.9053 0.0397 C 0 0 4.3507 1.6032 -0.8014 C 0 0 3.0023 1.3136 -0.8210 C 0 0 2.4942 0.3127 0.0106 C 0 0 3.3561 -0.3844 0.8606 C 0 0 4.7030 -0.0874 0.8662 C 0 0 1.0525 -0.0025 -0.0044 C 0 0 0.6675 -1.3060 -0.0833 C 0 0 -0.7166 -1.6260 -0.0987 C 0 0 -1.0995 -2.7827 -0.1690 O 0 0 -1.6703 -0.5079 -0.0270 C 0 0 -3.0535 -0.7307 -0.0360 C 0 0 -3.9170 0.3463 0.0392 C 0 0 -3.4146 1.6406 0.1177 C 0 0 -2.0473 1.8692 0.1213 C 0 0 -1.1650 0.8025 0.0462 C 0 0 0.1685 1.0086 0.0489 O 0 0 -4.2716 2.6909 0.1912 O 0 0 -3.5419 -1.9946 -0.1123 O 0 0 1.6006 -2.2941 -0.1473 O 0 0 6.2544 1.1362 0.0509 H 0 0 4.7449 2.3767 -1.4437 H 0 0 2.3410 1.8590 -1.4779 H 0 0 2.9694 -1.1566 1.5091 H 0 0 5.3713 -0.6284 1.5198 H 0 0 -4.9845 0.1820 0.0373 H 0 0 -1.6691 2.8790 0.1823 H 0 0 -4.5131 2.9390 1.0940 H 0 0 -3.6905 -2.3050 -1.0160 H 0 0 1.2275 -3.1846 -0.2012 H 0 0 1 6 1 0 1 2 2 0 1 21 1 0 2 3 1 0 2 22 1 0 3 4 2 0 3 23 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 24 1 0 6 25 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 26 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 27 1 0 16 17 1 0 18 28 1 0 19 29 1 0 20 30 1 0 M END > Phyto_00376 > Galangin $$$$ Phyto_00377 SciTegic07211614013D 42 45 0 0 0 0 999 V2000 4.5911 -1.3700 -0.2264 C 0 0 3.1891 -0.9333 -0.2685 N 0 0 3.0969 0.5003 -0.2972 C 0 0 1.9320 1.0353 -1.0771 C 0 0 0.6339 0.9727 -0.2993 C 0 0 1 0 0 0 0.7393 1.7102 0.9954 C 0 0 0.0348 2.7390 1.3276 C 0 0 -1.0140 3.3463 0.4516 C 0 0 1 0 0 0 -0.9440 4.4321 0.5162 H 0 0 -0.8511 2.9263 -0.9950 C 0 0 -0.5228 1.4688 -1.1703 C 0 0 2 0 0 0 -0.2737 1.2997 -2.2178 H 0 0 -1.6196 0.6188 -0.8115 O 0 0 -1.1322 -0.5469 -0.3325 C 0 0 -1.8441 -1.7304 -0.0993 C 0 0 -1.1387 -2.7834 0.4709 C 0 0 0.2033 -2.6843 0.7497 C 0 0 0.9305 -1.5104 0.4978 C 0 0 0.2312 -0.4630 -0.0159 C 0 0 2.4067 -1.5985 0.7551 C 0 0 -3.1629 -1.8423 -0.4116 O 0 0 -3.7931 -3.0930 -0.1272 C 0 0 -2.3021 2.9347 0.9137 O 0 0 4.6368 -2.4548 -0.3219 H 0 0 5.1399 -0.9095 -1.0480 H 0 0 5.0369 -1.0695 0.7218 H 0 0 3.0210 0.8618 0.7283 H 0 0 4.0134 0.8964 -0.7345 H 0 0 2.1333 2.0728 -1.3440 H 0 0 1.8231 0.4529 -1.9920 H 0 0 1.4644 1.3533 1.7118 H 0 0 0.2125 3.1870 2.2941 H 0 0 -0.0529 3.5191 -1.4417 H 0 0 -1.7785 3.1405 -1.5261 H 0 0 -1.6570 -3.7037 0.6963 H 0 0 0.7138 -3.5352 1.1759 H 0 0 2.6246 -1.1395 1.7195 H 0 0 2.6963 -2.6487 0.7915 H 0 0 -3.2924 -3.8865 -0.6819 H 0 0 -3.7266 -3.2987 0.9411 H 0 0 -4.8409 -3.0476 -0.4240 H 0 0 -2.4827 3.1681 1.8345 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 20 1 0 2 3 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 11 1 0 5 19 1 0 5 6 1 0 6 7 2 0 6 31 1 0 7 8 1 0 7 32 1 0 8 9 1 0 8 10 1 0 8 23 1 0 10 11 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 21 1 0 16 17 2 0 16 35 1 0 17 18 1 0 17 36 1 0 18 19 2 0 18 20 1 0 20 37 1 0 20 38 1 0 21 22 1 0 22 39 1 0 22 40 1 0 22 41 1 0 23 42 1 0 M END > Phyto_00377 > Galanthamine $$$$ Phyto_00378 SciTegic07211614013D 18 18 0 0 0 0 999 V2000 -0.3089 -1.2356 0.0171 C 0 0 -1.0404 -0.0447 0.0081 C 0 0 -0.3724 1.1829 0.0189 C 0 0 1.0093 1.2162 0.0265 C 0 0 1.7356 0.0282 0.0301 C 0 0 1.0726 -1.1963 0.0256 C 0 0 1.7852 -2.3547 0.0291 O 0 0 3.0939 0.0638 0.0384 O 0 0 1.6600 2.4104 0.0309 O 0 0 -2.5146 -0.0835 -0.0071 C 0 0 -3.0943 -1.1513 -0.0119 O 0 0 -3.2187 1.0654 -0.0157 O 0 0 -0.8226 -2.1856 0.0128 H 0 0 -0.9353 2.1046 0.0165 H 0 0 1.9966 -2.6891 -0.8533 H 0 0 3.4925 0.0745 -0.8425 H 0 0 1.8534 2.7562 -0.8512 H 0 0 -4.1827 0.9895 -0.0257 H 0 0 1 6 1 0 1 2 2 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 14 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 7 15 1 0 8 16 1 0 9 17 1 0 10 11 2 0 10 12 1 0 12 18 1 0 M END > Phyto_00378 > Gallic acid $$$$ Phyto_00379 SciTegic07211614013D 36 38 0 0 0 0 999 V2000 -4.5753 -1.9478 0.5966 O 0 0 -4.0058 -0.7700 0.2289 C 0 0 -2.6226 -0.6702 0.1328 C 0 0 -1.7859 -1.8881 0.4328 C 0 0 -0.3381 -1.4671 0.6965 C 0 0 1 0 0 0 -0.2726 -0.9594 1.6588 H 0 0 0.5056 -2.6205 0.7014 O 0 0 0.0975 -0.5125 -0.4225 C 0 0 2 0 0 0 -0.0565 -0.9877 -1.3913 H 0 0 1.5537 -0.1631 -0.2535 C 0 0 1.9310 0.7876 0.6763 C 0 0 3.2704 1.1078 0.8388 C 0 0 3.6411 2.0392 1.7578 O 0 0 4.2328 0.4801 0.0571 C 0 0 5.5477 0.7962 0.2090 O 0 0 3.8487 -0.4711 -0.8807 C 0 0 4.7868 -1.0885 -1.6478 O 0 0 2.5079 -0.7901 -1.0328 C 0 0 -0.6947 0.6728 -0.3367 O 0 0 -2.0422 0.5299 -0.2378 C 0 0 -2.8467 1.6292 -0.5177 C 0 0 -4.2252 1.5281 -0.4241 C 0 0 -5.0068 2.6050 -0.6997 O 0 0 -4.8062 0.3262 -0.0492 C 0 0 -4.7810 -2.5336 -0.1447 H 0 0 -2.1829 -2.3930 1.3134 H 0 0 -1.8165 -2.5679 -0.4188 H 0 0 0.2847 -3.2665 1.3861 H 0 0 1.1820 1.2784 1.2801 H 0 0 3.6667 2.9426 1.4140 H 0 0 5.8457 1.5217 -0.3566 H 0 0 4.9764 -0.6332 -2.4795 H 0 0 2.2086 -1.5291 -1.7612 H 0 0 -2.3949 2.5656 -0.8100 H 0 0 -5.1937 3.1622 0.0682 H 0 0 -5.8807 0.2435 0.0215 H 0 0 1 2 1 0 1 25 1 0 2 24 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 1 0 4 26 1 0 4 27 1 0 5 6 1 0 5 7 1 0 5 8 1 0 7 28 1 0 8 9 1 0 8 10 1 0 8 19 1 0 10 18 1 0 10 11 2 0 11 12 1 0 11 29 1 0 12 13 1 0 12 14 2 0 13 30 1 0 14 15 1 0 14 16 1 0 15 31 1 0 16 17 1 0 16 18 2 0 17 32 1 0 18 33 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 34 1 0 22 23 1 0 22 24 2 0 23 35 1 0 24 36 1 0 M END > Phyto_00379 > (-)-Gallocatechin $$$$ Phyto_00380 SciTegic07211614013D 51 54 0 0 0 0 999 V2000 -3.6244 -3.9369 -0.2752 O 0 0 -4.1382 -2.6798 -0.2269 C 0 0 -3.2858 -1.5821 -0.2535 C 0 0 -1.7999 -1.8210 -0.3454 C 0 0 -1.0474 -0.5578 0.0801 C 0 0 2 0 0 0 -1.1449 -0.4171 1.1566 H 0 0 -1.6622 0.6397 -0.6556 C 0 0 1 0 0 0 -1.6484 0.4569 -1.7301 H 0 0 -3.0109 0.7977 -0.2213 O 0 0 -3.8086 -0.3019 -0.2052 C 0 0 -5.1851 -0.1203 -0.1264 C 0 0 -6.0336 -1.2149 -0.0963 C 0 0 -7.3779 -1.0319 -0.0181 O 0 0 -5.5093 -2.4976 -0.1457 C 0 0 -0.8749 1.8861 -0.3429 C 0 0 -1.0916 2.5582 0.8455 C 0 0 -0.3653 3.7022 1.1395 C 0 0 -0.5752 4.3596 2.3114 O 0 0 0.5738 4.1791 0.2327 C 0 0 0.7846 3.5037 -0.9635 C 0 0 1.7027 3.9660 -1.8539 O 0 0 0.0578 2.3574 -1.2476 C 0 0 1.2854 5.3042 0.5156 O 0 0 0.3557 -0.6819 -0.2721 O 0 0 1.1719 -1.2289 0.6501 C 0 0 2.6096 -1.3865 0.3617 C 0 0 3.1259 -0.9743 -0.8699 C 0 0 4.4748 -1.1171 -1.1350 C 0 0 4.9790 -0.7103 -2.3308 O 0 0 5.3169 -1.6829 -0.1812 C 0 0 6.6417 -1.8278 -0.4468 O 0 0 4.8042 -2.1002 1.0443 C 0 0 5.6296 -2.6520 1.9737 O 0 0 3.4573 -1.9537 1.3173 C 0 0 0.7234 -1.5922 1.7193 O 0 0 -3.5262 -4.2875 -1.1711 H 0 0 -1.5239 -2.6461 0.3112 H 0 0 -1.5357 -2.0718 -1.3727 H 0 0 -5.5943 0.8784 -0.0881 H 0 0 -7.7175 -0.9926 0.8865 H 0 0 -6.1683 -3.3529 -0.1212 H 0 0 -1.8244 2.1892 1.5478 H 0 0 -1.2595 5.0411 2.2630 H 0 0 1.3448 4.5911 -2.4990 H 0 0 0.2210 1.8319 -2.1770 H 0 0 0.8676 6.1210 0.2098 H 0 0 2.4723 -0.5399 -1.6119 H 0 0 4.9694 -1.3938 -3.0147 H 0 0 6.8698 -2.6710 -0.8615 H 0 0 5.7128 -3.6130 1.9049 H 0 0 3.0601 -2.2775 2.2679 H 0 0 1 2 1 0 1 36 1 0 2 14 1 0 2 3 2 0 3 10 1 0 3 4 1 0 4 5 1 0 4 37 1 0 4 38 1 0 5 6 1 0 5 7 1 0 5 24 1 0 7 8 1 0 7 9 1 0 7 15 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 39 1 0 12 13 1 0 12 14 2 0 13 40 1 0 14 41 1 0 15 22 1 0 15 16 2 0 16 17 1 0 16 42 1 0 17 18 1 0 17 19 2 0 18 43 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 2 0 21 44 1 0 22 45 1 0 23 46 1 0 24 25 1 0 25 26 1 0 25 35 2 0 26 34 1 0 26 27 2 0 27 28 1 0 27 47 1 0 28 29 1 0 28 30 2 0 29 48 1 0 30 31 1 0 30 32 1 0 31 49 1 0 32 33 1 0 32 34 2 0 33 50 1 0 34 51 1 0 M END > Phyto_00380 > (-)-Gallocatechin 3-gallate $$$$ Phyto_00381 SciTegic07211614013D 73 77 0 0 0 0 999 V2000 8.4452 1.0587 0.3144 C 0 0 7.3813 1.1546 1.2637 O 0 0 6.2521 0.4468 0.9983 C 0 0 6.1255 -0.8596 1.4632 C 0 0 7.1318 -1.4255 2.1822 O 0 0 4.9783 -1.5820 1.1944 C 0 0 3.9446 -0.9999 0.4555 C 0 0 2.7192 -1.7682 0.1671 C 0 0 1.7233 -1.2058 -0.5454 O 0 0 0.5470 -2.0207 -0.7911 C 0 0 1 0 0 0 0.4116 -2.7211 0.0330 H 0 0 -0.6841 -1.1189 -0.9015 C 0 0 2 0 0 0 -0.5487 -0.4185 -1.7257 H 0 0 -0.8537 -0.3930 0.3176 O 0 0 -1.3571 0.8677 0.2210 C 0 0 -2.5820 1.1598 0.7415 C 0 0 -3.3445 0.0877 1.4073 C 0 0 -4.6936 -0.1082 1.0984 C 0 0 -5.4020 -1.1178 1.7214 C 0 0 -6.7135 -1.3142 1.4199 O 0 0 -4.7742 -1.9311 2.6631 C 0 0 -5.4740 -2.9201 3.2784 O 0 0 -3.4362 -1.7332 2.9742 C 0 0 -2.7216 -0.7316 2.3530 C 0 0 -3.1188 2.3903 0.6748 O 0 0 -2.4861 3.4222 0.0782 C 0 0 -3.0726 4.6771 0.0237 C 0 0 -2.4099 5.7269 -0.5932 C 0 0 -2.9913 6.9527 -0.6422 O 0 0 -1.1552 5.5369 -1.1619 C 0 0 -0.5541 4.2925 -1.1185 C 0 0 0.6704 4.1051 -1.6729 O 0 0 -1.2177 3.2271 -0.4965 C 0 0 -0.6131 1.8872 -0.4276 C 0 0 0.4853 1.6614 -0.9100 O 0 0 -1.9237 -1.9776 -1.1605 C 0 0 -1.7421 -2.7549 -2.4658 C 0 0 2 0 0 0 -1.6067 -2.0545 -3.2899 H 0 0 -2.9816 -3.6136 -2.7247 C 0 0 -4.1111 -2.7659 -2.9435 O 0 0 -0.5110 -3.6566 -2.3553 C 0 0 2 0 0 0 -0.3816 -4.2104 -3.2852 H 0 0 -0.6885 -4.5749 -1.2749 O 0 0 0.7286 -2.7980 -2.0964 C 0 0 2 0 0 0 0.8640 -2.0975 -2.9205 H 0 0 1.8784 -3.6402 -1.9932 O 0 0 2.6077 -2.9084 0.5720 O 0 0 4.0766 0.3097 -0.0144 C 0 0 5.2236 1.0294 0.2623 C 0 0 5.3505 2.3058 -0.1899 O 0 0 9.2843 1.6702 0.6462 H 0 0 8.7639 0.0198 0.2296 H 0 0 8.0989 1.4129 -0.6565 H 0 0 7.7871 -1.8898 1.6436 H 0 0 4.8808 -2.5955 1.5547 H 0 0 -5.1800 0.5254 0.3715 H 0 0 -7.3243 -0.8083 1.9730 H 0 0 -5.9086 -2.6437 4.0968 H 0 0 -2.9536 -2.3658 3.7045 H 0 0 -1.6804 -0.5800 2.5967 H 0 0 -4.0467 4.8370 0.4618 H 0 0 -2.7791 7.5191 0.1122 H 0 0 -0.6493 6.3631 -1.6392 H 0 0 0.6448 3.8390 -2.6022 H 0 0 -2.0591 -2.6780 -0.3364 H 0 0 -2.8007 -1.3352 -1.2392 H 0 0 -2.8166 -4.2336 -3.6059 H 0 0 -3.1683 -4.2519 -1.8611 H 0 0 -4.9342 -3.2437 -3.1144 H 0 0 0.0553 -5.1792 -1.1460 H 0 0 2.0548 -4.1639 -2.7868 H 0 0 3.2812 0.7604 -0.5894 H 0 0 5.7511 2.3742 -1.0674 H 0 0 1 2 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 3 1 0 3 49 1 0 3 4 2 0 4 5 1 0 4 6 1 0 5 54 1 0 6 7 2 0 6 55 1 0 7 8 1 0 7 48 1 0 8 9 1 0 8 47 2 0 9 10 1 0 10 11 1 0 10 44 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 36 1 0 14 15 1 0 15 34 1 0 15 16 2 0 16 17 1 0 16 25 1 0 17 24 1 0 17 18 2 0 18 19 1 0 18 56 1 0 19 20 1 0 19 21 2 0 20 57 1 0 21 22 1 0 21 23 1 0 22 58 1 0 23 24 2 0 23 59 1 0 24 60 1 0 25 26 1 0 26 33 1 0 26 27 2 0 27 28 1 0 27 61 1 0 28 29 1 0 28 30 2 0 29 62 1 0 30 31 1 0 30 63 1 0 31 32 1 0 31 33 2 0 32 64 1 0 33 34 1 0 34 35 2 0 36 37 1 0 36 65 1 0 36 66 1 0 37 38 1 0 37 39 1 0 37 41 1 0 39 40 1 0 39 67 1 0 39 68 1 0 40 69 1 0 41 42 1 0 41 43 1 0 41 44 1 0 43 70 1 0 44 45 1 0 44 46 1 0 46 71 1 0 48 49 2 0 48 72 1 0 49 50 1 0 50 73 1 0 M END > Phyto_00381 > 2''-Galloylhyperin $$$$ Phyto_00382 SciTegic07211614013D 81 84 0 0 0 0 999 V2000 -2.7599 -1.7596 -0.9056 C 0 0 -2.7548 -0.2997 -0.4479 C 0 0 2 0 0 0 -2.6277 -0.2585 0.6339 H 0 0 -4.0812 0.3595 -0.8311 C 0 0 -5.2053 -0.2933 -0.0687 C 0 0 -4.9699 -1.1930 0.7016 O 0 0 -6.6233 0.1766 -0.2676 C 0 0 -7.5620 -0.6456 0.6176 C 0 0 1 0 0 0 -7.4223 -1.7063 0.4086 H 0 0 -7.2469 -0.3700 2.0892 C 0 0 -8.9902 -0.2607 0.3290 C 0 0 -9.2323 0.5846 -0.4997 O 0 0 -9.9932 -0.8568 0.9925 O 0 0 -1.6002 0.4440 -1.1263 C 0 0 1 0 0 0 -1.6878 0.3627 -2.2065 H 0 0 -1.5821 1.9060 -0.6831 C 0 0 -0.1647 2.1943 -0.1588 C 0 0 1 0 0 0 -0.1372 2.1487 0.9268 H 0 0 0.6664 1.0745 -0.8051 C 0 0 2 0 0 0 -0.2645 -0.1202 -0.6455 C 0 0 2 0 0 0 0.3295 -1.2680 -1.4534 C 0 0 1.6380 -1.5750 -0.7643 C 0 0 1.9553 -2.7413 -0.6245 O 0 0 2.4958 -0.4871 -0.2797 C 0 0 2.0346 0.7646 -0.2457 C 0 0 2.8299 1.9013 0.3418 C 0 0 2 0 0 0 3.1462 2.5659 -0.4637 H 0 0 4.0734 1.4487 1.1116 C 0 0 4.7658 0.3962 0.2496 C 0 0 2 0 0 0 4.7822 0.8073 -0.7908 H 0 0 3.8893 -0.8414 0.2050 C 0 0 2 0 0 0 4.5195 -1.8919 -0.7101 C 0 0 5.8835 -2.3054 -0.1557 C 0 0 6.7439 -1.0807 -0.0021 C 0 0 7.8902 -1.0980 -0.4068 O 0 0 6.2098 0.1704 0.6503 C 0 0 6.4026 0.1024 2.1662 C 0 0 7.0546 1.3570 0.1270 C 0 0 3.7156 -1.4521 1.5929 C 0 0 2.0145 2.6437 1.2523 O 0 0 -0.3942 -0.5315 0.8299 C 0 0 0.8345 1.4268 -2.2901 C 0 0 0.2760 3.4773 -0.6213 O 0 0 -3.6586 -2.2532 -0.5358 H 0 0 -2.7458 -1.7990 -1.9948 H 0 0 -1.8789 -2.2668 -0.5123 H 0 0 -4.0438 1.4208 -0.5853 H 0 0 -4.2505 0.2401 -1.9012 H 0 0 -6.6984 1.2298 0.0030 H 0 0 -6.9051 0.0491 -1.3128 H 0 0 -7.9157 -0.9558 2.7199 H 0 0 -6.2140 -0.6484 2.2979 H 0 0 -7.3867 0.6906 2.2982 H 0 0 -10.8923 -0.5767 0.7731 H 0 0 -1.8141 2.5597 -1.5232 H 0 0 -2.3105 2.0626 0.1158 H 0 0 -0.3299 -2.1485 -1.3788 H 0 0 0.4714 -1.0371 -2.5005 H 0 0 3.7821 1.0633 2.0828 H 0 0 4.7288 2.3139 1.2537 H 0 0 3.8849 -2.7737 -0.7745 H 0 0 4.6471 -1.4685 -1.7098 H 0 0 5.7828 -2.8288 0.7907 H 0 0 6.3619 -2.9889 -0.8715 H 0 0 7.4594 -0.0405 2.3920 H 0 0 6.0569 1.0319 2.6185 H 0 0 5.8290 -0.7327 2.5683 H 0 0 6.9601 1.4201 -0.9571 H 0 0 6.6980 2.2834 0.5773 H 0 0 8.1006 1.2033 0.3922 H 0 0 2.9949 -2.2684 1.5431 H 0 0 4.6740 -1.8345 1.9441 H 0 0 3.3537 -0.6896 2.2827 H 0 0 2.4674 3.3911 1.6662 H 0 0 -1.1518 -1.3094 0.9250 H 0 0 0.5632 -0.9112 1.1868 H 0 0 -0.6860 0.3343 1.4243 H 0 0 -0.1374 1.6744 -2.7170 H 0 0 1.5026 2.2826 -2.3871 H 0 0 1.2576 0.5736 -2.8203 H 0 0 -0.2145 4.2208 -0.2451 H 0 0 1 2 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 3 1 0 2 4 1 0 2 14 1 0 4 5 1 0 4 47 1 0 4 48 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 49 1 0 7 50 1 0 8 9 1 0 8 10 1 0 8 11 1 0 10 51 1 0 10 52 1 0 10 53 1 0 11 12 2 0 11 13 1 0 13 54 1 0 14 15 1 0 14 20 1 0 14 16 1 0 16 17 1 0 16 55 1 0 16 56 1 0 17 18 1 0 17 19 1 0 17 43 1 0 19 25 1 0 19 20 1 0 19 42 1 0 20 21 1 0 20 41 1 0 21 22 1 0 21 57 1 0 21 58 1 0 22 23 2 0 22 24 1 0 24 31 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 1 0 26 40 1 0 28 29 1 0 28 59 1 0 28 60 1 0 29 30 1 0 29 36 1 0 29 31 1 0 31 32 1 0 31 39 1 0 32 33 1 0 32 61 1 0 32 62 1 0 33 34 1 0 33 63 1 0 33 64 1 0 34 35 2 0 34 36 1 0 36 37 1 0 36 38 1 0 37 65 1 0 37 66 1 0 37 67 1 0 38 68 1 0 38 69 1 0 38 70 1 0 39 71 1 0 39 72 1 0 39 73 1 0 40 74 1 0 41 75 1 0 41 76 1 0 41 77 1 0 42 78 1 0 42 79 1 0 42 80 1 0 43 81 1 0 M END > Phyto_00382 > Ganoderic acid A $$$$ Phyto_00383 SciTegic07211614013D 56 58 0 0 0 0 999 V2000 5.3970 -2.6548 -0.8179 C 0 0 5.5889 -1.8056 0.4121 C 0 0 6.1231 -2.4236 1.6785 C 0 0 5.2914 -0.5302 0.3805 C 0 0 4.6621 0.0664 -0.8520 C 0 0 3.3891 0.7777 -0.4719 C 0 0 3.4222 2.1224 -0.1212 C 0 0 4.6047 2.7886 -0.1279 O 0 0 2.2609 2.7910 0.2350 C 0 0 1.0445 2.1232 0.2431 C 0 0 1.0102 0.7652 -0.1204 C 0 0 -0.2906 0.0720 -0.1267 C 0 0 -1.4842 0.9369 -0.0261 C 0 0 -2.7588 0.4329 -0.2873 C 0 0 -2.9388 -1.0153 -0.6635 C 0 0 -3.1494 -1.8486 0.6022 C 0 0 -3.3321 -3.3189 0.2203 C 0 0 -3.6663 -4.1332 1.4718 C 0 0 -2.1242 -3.8136 -0.3614 O 0 0 -4.4738 -3.4452 -0.7903 C 0 0 -3.8536 1.2683 -0.1996 C 0 0 -5.1002 0.7857 -0.4521 O 0 0 -3.6807 2.6098 0.1492 C 0 0 -4.7612 3.4283 0.2308 O 0 0 -2.4188 3.1121 0.4128 C 0 0 -1.3066 2.2833 0.3323 C 0 0 -0.0797 2.7767 0.5993 O 0 0 -0.3762 -1.1403 -0.2094 O 0 0 2.1866 0.0942 -0.4773 C 0 0 2.1477 -1.2178 -0.8209 O 0 0 5.9339 -2.2085 -1.6550 H 0 0 5.7830 -3.6570 -0.6315 H 0 0 4.3351 -2.7132 -1.0571 H 0 0 5.3917 -2.3039 2.4778 H 0 0 6.3111 -3.4845 1.5139 H 0 0 7.0529 -1.9292 1.9599 H 0 0 5.4930 0.0927 1.2394 H 0 0 5.3536 0.7765 -1.3056 H 0 0 4.4362 -0.7267 -1.5648 H 0 0 4.8166 3.2051 -0.9745 H 0 0 2.3031 3.8354 0.5067 H 0 0 -3.8076 -1.1165 -1.3139 H 0 0 -2.0500 -1.3678 -1.1869 H 0 0 -2.2806 -1.7475 1.2526 H 0 0 -4.0381 -1.4961 1.1257 H 0 0 -4.5876 -3.7559 1.9155 H 0 0 -3.7964 -5.1806 1.1997 H 0 0 -2.8528 -4.0432 2.1917 H 0 0 -2.1676 -4.7420 -0.6282 H 0 0 -4.2357 -2.8651 -1.6819 H 0 0 -4.6040 -4.4927 -1.0624 H 0 0 -5.3952 -3.0679 -0.3466 H 0 0 -5.5523 0.4365 0.3281 H 0 0 -5.1686 3.4558 1.1073 H 0 0 -2.2980 4.1511 0.6818 H 0 0 2.2605 -1.8232 -0.0753 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 3 1 0 2 4 2 0 3 34 1 0 3 35 1 0 3 36 1 0 4 5 1 0 4 37 1 0 5 6 1 0 5 38 1 0 5 39 1 0 6 29 1 0 6 7 2 0 7 8 1 0 7 9 1 0 8 40 1 0 9 10 2 0 9 41 1 0 10 27 1 0 10 11 1 0 11 12 1 0 11 29 2 0 12 13 1 0 12 28 2 0 13 26 1 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 42 1 0 15 43 1 0 16 17 1 0 16 44 1 0 16 45 1 0 17 18 1 0 17 19 1 0 17 20 1 0 18 46 1 0 18 47 1 0 18 48 1 0 19 49 1 0 20 50 1 0 20 51 1 0 20 52 1 0 21 22 1 0 21 23 2 0 22 53 1 0 23 24 1 0 23 25 1 0 24 54 1 0 25 26 2 0 25 55 1 0 26 27 1 0 29 30 1 0 30 56 1 0 M END > Phyto_00383 > Garcinone C $$$$ Phyto_00384 SciTegic07211614013D 59 61 0 0 0 0 999 V2000 7.1162 0.1054 0.2869 C 0 0 6.1733 1.0989 0.9154 C 0 0 4.9834 1.2883 0.4013 C 0 0 4.6095 0.6235 -0.8985 C 0 0 3.4053 -0.2568 -0.6843 C 0 0 3.5731 -1.5880 -0.3208 C 0 0 2.4761 -2.4126 -0.1232 C 0 0 1.1906 -1.9163 -0.2864 C 0 0 1.0210 -0.5675 -0.6461 C 0 0 2.1327 0.2596 -0.8498 C 0 0 1.9628 1.5574 -1.2072 O 0 0 -0.3499 -0.0481 -0.7994 C 0 0 -0.5786 1.0283 -1.3216 O 0 0 -1.4299 -0.9132 -0.2813 C 0 0 -2.7277 -0.4250 -0.1260 C 0 0 -3.7132 -1.2540 0.3695 C 0 0 -3.4063 -2.5713 0.7181 C 0 0 -2.1223 -3.0614 0.5578 C 0 0 -1.1197 -2.2410 0.0558 C 0 0 0.1284 -2.7270 -0.1063 O 0 0 -4.3780 -3.3798 1.2144 O 0 0 -4.9817 -0.7869 0.5237 O 0 0 -5.8680 -0.9375 -0.5870 C 0 0 -3.0510 0.9994 -0.4969 C 0 0 -2.6987 1.9230 0.6709 C 0 0 -3.0270 3.3692 0.2944 C 0 0 -4.5200 3.4885 -0.0177 C 0 0 -2.6746 4.2927 1.4622 C 0 0 -2.2682 3.7457 -0.8565 O 0 0 4.8250 -2.0860 -0.1571 O 0 0 6.5992 1.8745 2.1352 C 0 0 7.6907 0.5964 -0.4986 H 0 0 7.7957 -0.2812 1.0464 H 0 0 6.5442 -0.7175 -0.1417 H 0 0 4.2702 1.9210 0.9089 H 0 0 5.4446 0.0176 -1.2500 H 0 0 4.3751 1.3853 -1.6420 H 0 0 2.6226 -3.4448 0.1587 H 0 0 1.8968 2.1660 -0.4587 H 0 0 -1.8980 -4.0827 0.8278 H 0 0 -4.8588 -3.8772 0.5388 H 0 0 -5.9727 -1.9955 -0.8274 H 0 0 -5.4634 -0.4073 -1.4492 H 0 0 -6.8439 -0.5247 -0.3317 H 0 0 -2.4723 1.2867 -1.3747 H 0 0 -4.1147 1.0844 -0.7192 H 0 0 -3.2774 1.6358 1.5487 H 0 0 -1.6350 1.8380 0.8932 H 0 0 -5.0988 3.2013 0.8602 H 0 0 -4.7539 4.5188 -0.2859 H 0 0 -4.7711 2.8305 -0.8496 H 0 0 -1.6109 4.2077 1.6845 H 0 0 -2.9085 5.3230 1.1940 H 0 0 -3.2534 4.0055 2.3400 H 0 0 -1.3108 3.6940 -0.7306 H 0 0 5.1679 -2.0001 0.7430 H 0 0 6.3234 1.3206 3.0326 H 0 0 7.6794 2.0189 2.1151 H 0 0 6.1030 2.8449 2.1404 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 2 0 2 31 1 0 3 4 1 0 3 35 1 0 4 5 1 0 4 36 1 0 4 37 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 30 1 0 7 8 2 0 7 38 1 0 8 20 1 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 11 39 1 0 12 13 2 0 12 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 24 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 21 1 0 18 19 2 0 18 40 1 0 19 20 1 0 21 41 1 0 22 23 1 0 23 42 1 0 23 43 1 0 23 44 1 0 24 25 1 0 24 45 1 0 24 46 1 0 25 26 1 0 25 47 1 0 25 48 1 0 26 27 1 0 26 28 1 0 26 29 1 0 27 49 1 0 27 50 1 0 27 51 1 0 28 52 1 0 28 53 1 0 28 54 1 0 29 55 1 0 30 56 1 0 31 57 1 0 31 58 1 0 31 59 1 0 M END > Phyto_00384 > Garcinone D $$$$ Phyto_00385 SciTegic07211614013D 38 39 0 0 0 0 999 V2000 3.8674 -0.9650 0.8584 C 0 0 2.6067 -1.5040 1.0274 C 0 0 1.5106 -0.9044 0.4242 C 0 0 1.6838 0.2355 -0.3474 C 0 0 2.9465 0.7706 -0.5134 C 0 0 4.0373 0.1711 0.0888 C 0 0 5.4137 0.7569 -0.0939 C 0 0 6.0303 0.1749 -1.2442 O 0 0 0.2695 -1.4330 0.5885 O 0 0 -0.8123 -0.7630 -0.0617 C 0 0 1 0 0 0 -0.5971 -0.6735 -1.1265 H 0 0 -2.1011 -1.5661 0.1330 C 0 0 1 0 0 0 -2.2952 -1.6907 1.1983 H 0 0 -3.2663 -0.8115 -0.5145 C 0 0 2 0 0 0 -3.0978 -0.7302 -1.5883 H 0 0 -3.3562 0.5897 0.0976 C 0 0 1 0 0 0 -3.5761 0.5098 1.1622 H 0 0 -2.0189 1.3094 -0.0959 C 0 0 2 0 0 0 -1.8196 1.4261 -1.1612 H 0 0 -0.9743 0.5398 0.5029 O 0 0 -2.0808 2.6876 0.5656 C 0 0 -0.8762 3.4041 0.2871 O 0 0 -4.3941 1.3282 -0.5502 O 0 0 -4.4854 -1.5173 -0.2740 O 0 0 -1.9620 -2.8486 -0.4816 O 0 0 4.7203 -1.4288 1.3314 H 0 0 2.4744 -2.3912 1.6288 H 0 0 0.8322 0.7039 -0.8183 H 0 0 3.0818 1.6581 -1.1137 H 0 0 5.3343 1.8354 -0.2308 H 0 0 6.0183 0.5462 0.7882 H 0 0 6.9210 0.5062 -1.4230 H 0 0 -2.9326 3.2419 0.1716 H 0 0 -2.1918 2.5686 1.6434 H 0 0 -0.8458 4.2888 0.6764 H 0 0 -5.2710 0.9290 -0.4680 H 0 0 -4.4984 -2.4143 -0.6352 H 0 0 -1.2382 -3.3802 -0.1230 H 0 0 1 6 1 0 1 2 2 0 1 26 1 0 2 3 1 0 2 27 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 28 1 0 5 6 2 0 5 29 1 0 6 7 1 0 7 8 1 0 7 30 1 0 7 31 1 0 8 32 1 0 9 10 1 0 10 11 1 0 10 20 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 25 1 0 14 15 1 0 14 16 1 0 14 24 1 0 16 17 1 0 16 18 1 0 16 23 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 21 33 1 0 21 34 1 0 22 35 1 0 23 36 1 0 24 37 1 0 25 38 1 0 M END > Phyto_00385 > Gastrodin $$$$ Phyto_00386 SciTegic07211614013D 46 51 0 0 0 0 999 V2000 2.7481 -2.7557 1.5161 C 0 0 2.0407 -1.4830 1.5182 N 0 0 2.8901 -0.3291 1.1663 C 0 0 1.9933 0.5820 0.2557 C 0 0 2 0 0 0 2.3386 2.0444 0.3397 C 0 0 3.2572 2.4533 1.1795 C 0 0 0.5682 0.1087 0.6725 C 0 0 2 0 0 0 0.3328 0.3834 1.7016 H 0 0 0.8911 -1.4200 0.5698 C 0 0 1 0 0 0 0.0613 -2.0898 0.7910 H 0 0 1.5113 -1.5161 -0.8650 C 0 0 2 0 0 0 2.3194 -2.2407 -0.9154 H 0 0 2.0781 -0.1195 -1.1408 C 0 0 1.1934 0.6728 -2.0999 C 0 0 -0.2567 0.3161 -1.7519 C 0 0 1 0 0 0 -0.9074 0.9976 -2.3085 H 0 0 -0.4906 -0.9987 -2.2243 O 0 0 0.3797 -1.9920 -1.7463 C 0 0 -0.5315 0.5299 -0.2733 C 0 0 1 0 0 0 -1.8146 -0.1690 0.1096 C 0 0 -2.1713 -1.4983 0.0879 C 0 0 -3.4554 -1.8226 0.5183 C 0 0 -4.3352 -0.8529 0.9508 C 0 0 -3.9858 0.4879 0.9786 C 0 0 -2.6998 0.8208 0.5481 C 0 0 -2.1092 2.0655 0.4638 N 0 0 -0.8756 1.9998 -0.0725 C 0 0 -0.2083 2.9677 -0.3687 O 0 0 3.1451 -2.9490 0.5195 H 0 0 3.5684 -2.7166 2.2327 H 0 0 2.0602 -3.5541 1.7944 H 0 0 3.1828 0.2231 2.0581 H 0 0 3.7698 -0.6487 0.6094 H 0 0 1.8292 2.7568 -0.2923 H 0 0 3.4402 3.5100 1.3071 H 0 0 3.8314 1.7337 1.7441 H 0 0 3.1050 -0.1844 -1.5023 H 0 0 1.3527 1.7432 -2.0219 H 0 0 1.4006 0.3612 -3.1327 H 0 0 0.8306 -2.4815 -2.6173 H 0 0 -0.1834 -2.7507 -1.2119 H 0 0 -1.4943 -2.2698 -0.2415 H 0 0 -3.7669 -2.8568 0.5145 H 0 0 -5.3229 -1.1456 1.2737 H 0 0 -4.6780 1.2449 1.3165 H 0 0 -2.5311 2.8891 0.7521 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 9 1 0 2 3 1 0 3 4 1 0 3 32 1 0 3 33 1 0 4 13 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 34 1 0 6 35 1 0 6 36 1 0 7 8 1 0 7 19 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 18 1 0 11 13 1 0 13 14 1 0 13 37 1 0 14 15 1 0 14 38 1 0 14 39 1 0 15 16 1 0 15 17 1 0 15 19 1 0 17 18 1 0 18 40 1 0 18 41 1 0 19 27 1 0 19 20 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 42 1 0 22 23 2 0 22 43 1 0 23 24 1 0 23 44 1 0 24 25 2 0 24 45 1 0 25 26 1 0 26 27 1 0 26 46 1 0 27 28 2 0 M END > Phyto_00386 > Gelsemine $$$$ Phyto_00387 SciTegic07211614013D 30 31 0 0 0 0 999 V2000 -4.2895 1.2175 -0.2376 C 0 0 -2.9280 0.8620 -0.4869 O 0 0 -2.3423 0.0247 0.3943 C 0 0 -2.9719 -0.3917 1.3486 O 0 0 -0.9954 -0.3691 0.2086 C 0 0 -0.4571 -1.1989 1.1055 C 0 0 0.8170 -1.6230 0.9815 O 0 0 1.3157 -1.7021 -0.3832 C 0 0 2 0 0 0 2.3625 -2.0059 -0.3717 H 0 0 1.1877 -0.3322 -1.0399 C 0 0 1 0 0 0 1.5319 -0.3819 -2.0729 H 0 0 -0.2667 0.1660 -0.9838 C 0 0 2 0 0 0 -0.8013 -0.0611 -1.9061 H 0 0 -0.0491 1.6925 -0.7856 C 0 0 1.3132 1.8039 -0.1400 C 0 0 1.9902 0.6949 -0.2787 C 0 0 3.3838 0.4717 0.2498 C 0 0 3.8353 1.6524 0.9163 O 0 0 0.5485 -2.6579 -1.1178 O 0 0 -4.9051 0.3180 -0.2346 H 0 0 -4.6374 1.8933 -1.0188 H 0 0 -4.3643 1.7123 0.7308 H 0 0 -1.0509 -1.5356 1.9424 H 0 0 -0.8157 2.1043 -0.1293 H 0 0 -0.0572 2.2057 -1.7472 H 0 0 1.6787 2.6839 0.3684 H 0 0 3.3768 -0.3619 0.9521 H 0 0 4.0543 0.2432 -0.5787 H 0 0 4.7273 1.5805 1.2826 H 0 0 0.5792 -3.5522 -0.7512 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 12 1 0 5 6 2 0 6 7 1 0 6 23 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 19 1 0 10 11 1 0 10 16 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 24 1 0 14 25 1 0 15 16 2 0 15 26 1 0 16 17 1 0 17 18 1 0 17 27 1 0 17 28 1 0 18 29 1 0 19 30 1 0 M END > Phyto_00387 > Genipin $$$$ Phyto_00388 SciTegic07211614013D 89 93 0 0 0 0 999 V2000 9.6749 -2.0918 1.5066 C 0 0 8.7093 -1.2373 0.8907 O 0 0 7.7008 -0.7918 1.6686 C 0 0 6.7089 0.0584 1.1235 C 0 0 5.7274 0.4773 1.9256 C 0 0 4.7567 1.2888 1.4898 O 0 0 4.5051 1.4176 0.0759 C 0 0 1 0 0 0 3.9185 0.5583 -0.2490 H 0 0 3.7473 2.6049 -0.1647 O 0 0 2.4665 2.6154 0.4690 C 0 0 1 0 0 0 2.5884 2.4397 1.5378 H 0 0 1.7987 3.9752 0.2480 C 0 0 2 0 0 0 1.7145 4.1702 -0.8211 H 0 0 2.5861 4.9989 0.8596 O 0 0 0.4026 3.9580 0.8781 C 0 0 1 0 0 0 0.4904 3.8145 1.9551 H 0 0 -0.2566 5.1979 0.6133 O 0 0 -0.4058 2.8077 0.2702 C 0 0 2 0 0 0 -0.5356 2.9786 -0.7985 H 0 0 -1.6853 2.7368 0.9026 O 0 0 0.3472 1.4930 0.4903 C 0 0 1 0 0 0 0.4409 1.3024 1.5594 H 0 0 -0.4246 0.3469 -0.1667 C 0 0 0.2155 -0.8941 0.1372 O 0 0 -0.4293 -2.0353 -0.4319 C 0 0 1 0 0 0 -0.5260 -1.8988 -1.5090 H 0 0 0.4051 -3.2873 -0.1489 C 0 0 2 0 0 0 0.5365 -3.4019 0.9271 H 0 0 1.6833 -3.1609 -0.7753 O 0 0 -0.3220 -4.5135 -0.7092 C 0 0 1 0 0 0 -0.4097 -4.4223 -1.7919 H 0 0 0.4137 -5.6949 -0.3854 O 0 0 -1.7194 -4.5933 -0.0869 C 0 0 2 0 0 0 -1.6309 -4.7343 0.9903 H 0 0 -2.4337 -5.6921 -0.6565 O 0 0 -2.4718 -3.2910 -0.3724 C 0 0 1 0 0 0 -2.5956 -3.1710 -1.4487 H 0 0 -3.8467 -3.3387 0.2971 C 0 0 -4.5934 -2.1753 -0.0647 O 0 0 -5.8373 -2.0625 0.4458 C 0 0 -6.6342 -0.9336 0.1283 C 0 0 -7.8796 -0.8206 0.6395 C 0 0 -8.7055 0.3495 0.3104 C 0 0 -8.2020 1.3513 -0.5278 C 0 0 -8.9816 2.4429 -0.8368 C 0 0 -10.2629 2.5568 -0.3094 C 0 0 -11.0255 3.6379 -0.6126 O 0 0 -10.7658 1.5672 0.5278 C 0 0 -9.9965 0.4690 0.8388 C 0 0 -6.2751 -2.9294 1.1784 O 0 0 -1.7266 -2.1881 0.1477 O 0 0 1.6484 1.5873 -0.0929 O 0 0 5.7806 1.4772 -0.7463 C 0 0 1 0 0 0 6.2102 2.4780 -0.7030 H 0 0 6.8179 0.4354 -0.3121 C 0 0 2 0 0 0 7.8228 0.7998 -0.5254 H 0 0 6.4682 -0.7582 -1.2268 C 0 0 5.8242 -0.1204 -2.4386 C 0 0 5.4552 1.1064 -2.1813 C 0 0 4.7909 2.0261 -3.1732 C 0 0 4.6397 1.3496 -4.4228 O 0 0 7.6440 -1.1210 2.8385 O 0 0 9.1798 -2.9862 1.8849 H 0 0 10.4286 -2.3767 0.7726 H 0 0 10.1528 -1.5644 2.3322 H 0 0 5.7162 0.1516 2.9553 H 0 0 3.4860 5.0636 0.5117 H 0 0 0.2048 5.9716 0.9647 H 0 0 -2.2161 3.5395 0.8073 H 0 0 -1.4459 0.3316 0.2137 H 0 0 -0.4413 0.4922 -1.2468 H 0 0 2.1974 -2.4009 -0.4701 H 0 0 1.3123 -5.7090 -0.7424 H 0 0 -2.0107 -6.5506 -0.5178 H 0 0 -4.3805 -4.2301 -0.0324 H 0 0 -3.7229 -3.3688 1.3797 H 0 0 -6.2456 -0.1640 -0.5221 H 0 0 -8.2682 -1.5902 1.2899 H 0 0 -7.2051 1.2660 -0.9344 H 0 0 -8.5955 3.2146 -1.4863 H 0 0 -10.9197 4.3782 0.0005 H 0 0 -11.7617 1.6605 0.9351 H 0 0 -10.3879 -0.2990 1.4895 H 0 0 7.3711 -1.2985 -1.5113 H 0 0 5.7651 -1.4266 -0.7300 H 0 0 5.6890 -0.6131 -3.3901 H 0 0 5.4062 2.9148 -3.3132 H 0 0 3.8104 2.3185 -2.7973 H 0 0 4.2181 1.8831 -5.1103 H 0 0 1 2 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 3 1 0 3 4 1 0 3 62 2 0 4 55 1 0 4 5 2 0 5 6 1 0 5 66 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 53 1 0 9 10 1 0 10 11 1 0 10 52 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 14 67 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 68 1 0 18 19 1 0 18 20 1 0 18 21 1 0 20 69 1 0 21 22 1 0 21 23 1 0 21 52 1 0 23 24 1 0 23 70 1 0 23 71 1 0 24 25 1 0 25 26 1 0 25 51 1 0 25 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 29 72 1 0 30 31 1 0 30 32 1 0 30 33 1 0 32 73 1 0 33 34 1 0 33 35 1 0 33 36 1 0 35 74 1 0 36 37 1 0 36 38 1 0 36 51 1 0 38 39 1 0 38 75 1 0 38 76 1 0 39 40 1 0 40 41 1 0 40 50 2 0 41 42 2 0 41 77 1 0 42 43 1 0 42 78 1 0 43 49 1 0 43 44 2 0 44 45 1 0 44 79 1 0 45 46 2 0 45 80 1 0 46 47 1 0 46 48 1 0 47 81 1 0 48 49 2 0 48 82 1 0 49 83 1 0 53 54 1 0 53 59 1 0 53 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 57 84 1 0 57 85 1 0 58 59 2 0 58 86 1 0 59 60 1 0 60 61 1 0 60 87 1 0 60 88 1 0 61 89 1 0 M END > Phyto_00388 > Genipin 1-(6''-p-coumaroylgentiobioside) $$$$ Phyto_00389 SciTegic07211614013D 51 53 0 0 0 0 999 V2000 -5.5593 -2.9892 0.1969 C 0 0 -4.5661 -2.0365 -0.1876 O 0 0 -3.6252 -1.7286 0.7292 C 0 0 -3.6485 -2.2557 1.8255 O 0 0 -2.6109 -0.7922 0.4156 C 0 0 -1.6988 -0.5139 1.3466 C 0 0 -0.7079 0.3625 1.1499 O 0 0 -0.3993 0.7774 -0.1782 C 0 0 2 0 0 0 0.1573 1.7126 -0.1174 H 0 0 -1.6185 0.9913 -1.0459 C 0 0 1 0 0 0 -1.3051 1.1051 -2.0837 H 0 0 -2.6190 -0.1667 -0.9454 C 0 0 2 0 0 0 -2.4582 -0.9020 -1.7338 H 0 0 -3.9635 0.5836 -1.1322 C 0 0 -3.6755 1.9946 -0.6715 C 0 0 -2.3882 2.2184 -0.6230 C 0 0 -1.7599 3.5220 -0.2023 C 0 0 -2.7856 4.4600 0.1296 O 0 0 0.4326 -0.2116 -0.7882 O 0 0 1.6761 -0.4201 -0.1159 C 0 0 1 0 0 0 1.4878 -0.6596 0.9307 H 0 0 2.4263 -1.5789 -0.7778 C 0 0 1 0 0 0 2.5782 -1.3583 -1.8344 H 0 0 3.7836 -1.7571 -0.0905 C 0 0 2 0 0 0 3.6306 -2.0285 0.9540 H 0 0 4.5611 -0.4398 -0.1709 C 0 0 1 0 0 0 4.7571 -0.1956 -1.2150 H 0 0 3.7285 0.6750 0.4676 C 0 0 2 0 0 0 3.5672 0.4499 1.5218 H 0 0 2.4674 0.7670 -0.1982 O 0 0 4.4724 2.0057 0.3379 C 0 0 3.7517 3.0242 1.0346 O 0 0 5.7998 -0.5729 0.5290 O 0 0 4.5213 -2.7885 -0.7493 O 0 0 1.6628 -2.7796 -0.6456 O 0 0 -5.0778 -3.9336 0.4509 H 0 0 -6.1055 -2.6154 1.0629 H 0 0 -6.2521 -3.1456 -0.6299 H 0 0 -1.7622 -1.0175 2.2999 H 0 0 -4.7401 0.1325 -0.5145 H 0 0 -4.2595 0.5786 -2.1812 H 0 0 -4.4327 2.7211 -0.4161 H 0 0 -1.1248 3.3551 0.6677 H 0 0 -1.1581 3.9162 -1.0212 H 0 0 -2.4530 5.3236 0.4100 H 0 0 5.4695 1.9078 0.7673 H 0 0 4.5551 2.2746 -0.7151 H 0 0 4.1665 3.8968 0.9946 H 0 0 6.3766 -1.2659 0.1795 H 0 0 4.0835 -3.6507 -0.7427 H 0 0 0.7877 -2.7362 -1.0546 H 0 0 1 2 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 12 1 0 5 6 2 0 6 7 1 0 6 39 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 19 1 0 10 11 1 0 10 16 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 40 1 0 14 41 1 0 15 16 2 0 15 42 1 0 16 17 1 0 17 18 1 0 17 43 1 0 17 44 1 0 18 45 1 0 19 20 1 0 20 21 1 0 20 30 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 35 1 0 24 25 1 0 24 26 1 0 24 34 1 0 26 27 1 0 26 28 1 0 26 33 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 31 46 1 0 31 47 1 0 32 48 1 0 33 49 1 0 34 50 1 0 35 51 1 0 M END > Phyto_00389 > Geniposide $$$$ Phyto_00390 SciTegic07211614013D 48 50 0 0 0 0 999 V2000 3.5073 1.1257 -0.8819 C 0 0 2.6530 2.3545 -0.6587 C 0 0 1.8092 2.1662 0.3210 C 0 0 1.9624 0.7736 0.9045 C 0 0 2 0 0 0 1.9383 0.8055 1.9938 H 0 0 3.3397 0.3090 0.4175 C 0 0 1 0 0 0 4.1123 0.5874 1.1342 H 0 0 3.4052 -1.1522 0.1428 C 0 0 2.3437 -1.9607 0.1839 C 0 0 1.1220 -1.5077 0.4893 O 0 0 0.8384 -0.1028 0.3803 C 0 0 1 0 0 0 0.6669 0.1399 -0.6685 H 0 0 -0.3510 0.1847 1.1183 O 0 0 -1.5256 -0.4364 0.5925 C 0 0 1 0 0 0 -1.3645 -1.5116 0.5147 H 0 0 -2.7085 -0.1636 1.5252 C 0 0 1 0 0 0 -2.8442 0.9122 1.6364 H 0 0 -3.9752 -0.7812 0.9249 C 0 0 2 0 0 0 -3.8587 -1.8632 0.8618 H 0 0 -4.1956 -0.2052 -0.4773 C 0 0 1 0 0 0 -4.3620 0.8697 -0.4074 H 0 0 -2.9553 -0.4764 -1.3327 C 0 0 2 0 0 0 -2.8129 -1.5521 -1.4357 H 0 0 -1.8084 0.0980 -0.7024 O 0 0 -3.1435 0.1482 -2.7167 C 0 0 -2.0387 -0.2032 -3.5521 O 0 0 -5.3349 -0.8269 -1.0752 O 0 0 -5.0978 -0.4687 1.7520 O 0 0 -2.4526 -0.7474 2.8042 O 0 0 4.6628 -1.7160 -0.1805 C 0 0 4.7542 -2.9070 -0.4116 O 0 0 5.7600 -0.9325 -0.2325 O 0 0 0.8182 3.1927 0.8061 C 0 0 0.9513 4.3864 0.0317 O 0 0 4.5508 1.4069 -1.0241 H 0 0 3.1459 0.5576 -1.7391 H 0 0 2.7304 3.2660 -1.2328 H 0 0 2.4744 -3.0100 -0.0358 H 0 0 -4.0672 -0.2234 -3.1604 H 0 0 -3.1967 1.2327 -2.6217 H 0 0 -2.0913 0.1593 -4.4470 H 0 0 -6.1569 -0.6989 -0.5822 H 0 0 -5.0224 -0.7979 2.6581 H 0 0 -1.6606 -0.4056 3.2412 H 0 0 6.5713 -1.4065 -0.4610 H 0 0 -0.1931 2.8007 0.6985 H 0 0 1.0114 3.4168 1.8552 H 0 0 0.3427 5.0923 0.2894 H 0 0 1 6 1 0 1 2 1 0 1 35 1 0 1 36 1 0 2 3 2 0 2 37 1 0 3 4 1 0 3 33 1 0 4 5 1 0 4 11 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 30 1 0 9 10 1 0 9 38 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 14 24 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 29 1 0 18 19 1 0 18 20 1 0 18 28 1 0 20 21 1 0 20 22 1 0 20 27 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 25 39 1 0 25 40 1 0 26 41 1 0 27 42 1 0 28 43 1 0 29 44 1 0 30 31 2 0 30 32 1 0 32 45 1 0 33 34 1 0 33 46 1 0 33 47 1 0 34 48 1 0 M END > Phyto_00390 > Geniposidic acid $$$$ Phyto_00391 SciTegic07211614013D 30 32 0 0 0 0 999 V2000 2.6393 0.4301 1.0477 C 0 0 4.0005 0.6280 1.1501 C 0 0 4.8556 0.0841 0.2016 C 0 0 4.3447 -0.6644 -0.8498 C 0 0 2.9849 -0.8702 -0.9549 C 0 0 2.1235 -0.3258 -0.0038 C 0 0 0.6607 -0.5453 -0.1137 C 0 0 0.1301 -1.7893 0.0067 C 0 0 -1.1754 -2.0376 -0.1015 O 0 0 -2.0851 -1.0476 -0.0237 C 0 0 -3.4253 -1.3395 0.1885 C 0 0 -4.3577 -0.3167 0.2579 C 0 0 -3.9696 1.0110 0.1145 C 0 0 -2.6391 1.3247 -0.0946 C 0 0 -1.6914 0.2964 -0.1575 C 0 0 -0.2604 0.5826 -0.3571 C 0 0 0.1384 1.6817 -0.7026 O 0 0 -2.2555 2.6184 -0.2381 O 0 0 -5.6654 -0.6143 0.4678 O 0 0 6.1960 0.2852 0.3023 O 0 0 1.9741 0.8570 1.7837 H 0 0 4.4010 1.2104 1.9666 H 0 0 5.0126 -1.0862 -1.5863 H 0 0 2.5879 -1.4524 -1.7734 H 0 0 0.7964 -2.6160 0.2037 H 0 0 -3.7421 -2.3659 0.2999 H 0 0 -4.7078 1.7976 0.1669 H 0 0 -2.2676 2.9332 -1.1523 H 0 0 -6.1713 -0.7576 -0.3437 H 0 0 6.5104 1.0770 -0.1550 H 0 0 1 6 1 0 1 2 2 0 1 21 1 0 2 3 1 0 2 22 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 23 1 0 5 6 2 0 5 24 1 0 6 7 1 0 7 16 1 0 7 8 2 0 8 9 1 0 8 25 1 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 26 1 0 12 13 2 0 12 19 1 0 13 14 1 0 13 27 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 18 28 1 0 19 29 1 0 20 30 1 0 M END > Phyto_00391 > Genistein $$$$ Phyto_00392 SciTegic07211614013D 45 47 0 0 0 0 999 V2000 2.7623 -3.9062 -0.8952 C 0 0 2.5691 -2.8557 -0.1367 C 0 0 1.9398 -1.6145 -0.7149 C 0 0 1 0 0 0 1.7124 -1.7708 -1.7693 H 0 0 0.6519 -1.2743 0.0534 C 0 0 1 0 0 0 -0.0212 -2.1315 0.0342 H 0 0 0.9938 -0.9518 1.4297 O 0 0 1.9032 0.0180 1.6482 C 0 0 2.8289 0.3174 0.7157 C 0 0 2.8788 -0.4425 -0.5601 C 0 0 3.7207 -0.0752 -1.5031 C 0 0 4.6606 1.0854 -1.3281 C 0 0 4.2025 1.9919 -0.2906 O 0 0 3.8131 1.4024 0.8776 C 0 0 4.2432 1.7443 1.9625 O 0 0 0.0143 -0.1502 -0.5564 O 0 0 -1.2537 0.1791 0.0143 C 0 0 1 0 0 0 -1.1411 0.3292 1.0881 H 0 0 -1.7847 1.4633 -0.6281 C 0 0 1 0 0 0 -1.8591 1.3270 -1.7069 H 0 0 -3.1703 1.7765 -0.0549 C 0 0 2 0 0 0 -3.0897 1.9626 1.0161 H 0 0 -4.0942 0.5793 -0.2989 C 0 0 1 0 0 0 -4.2163 0.4248 -1.3709 H 0 0 -3.4739 -0.6707 0.3308 C 0 0 2 0 0 0 -3.3905 -0.5315 1.4087 H 0 0 -2.1748 -0.8872 -0.2237 O 0 0 -4.3613 -1.8827 0.0400 C 0 0 -3.8445 -3.0264 0.7233 O 0 0 -5.3691 0.8310 0.2956 O 0 0 -3.7051 2.9328 -0.7021 O 0 0 -0.8943 2.5438 -0.3422 O 0 0 3.2134 -4.7958 -0.4808 H 0 0 2.4665 -3.8843 -1.9336 H 0 0 2.8609 -2.8792 0.9028 H 0 0 1.8903 0.5614 2.5815 H 0 0 3.7366 -0.6250 -2.4325 H 0 0 5.6472 0.7073 -1.0601 H 0 0 4.7322 1.6305 -2.2693 H 0 0 -5.3757 -1.6813 0.3844 H 0 0 -4.3733 -2.0751 -1.0328 H 0 0 -4.3586 -3.8334 0.5839 H 0 0 -5.8202 1.6105 -0.0566 H 0 0 -3.1695 3.7299 -0.5889 H 0 0 0.0047 2.4105 -0.6728 H 0 0 1 2 2 0 1 33 1 0 1 34 1 0 2 3 1 0 2 35 1 0 3 4 1 0 3 10 1 0 3 5 1 0 5 6 1 0 5 7 1 0 5 16 1 0 7 8 1 0 8 9 2 0 8 36 1 0 9 14 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 27 1 0 17 19 1 0 19 20 1 0 19 21 1 0 19 32 1 0 21 22 1 0 21 23 1 0 21 31 1 0 23 24 1 0 23 25 1 0 23 30 1 0 25 26 1 0 25 27 1 0 25 28 1 0 28 29 1 0 28 40 1 0 28 41 1 0 29 42 1 0 30 43 1 0 31 44 1 0 32 45 1 0 M END > Phyto_00392 > Gentiopicroside $$$$ Phyto_00393 SciTegic07211614013D 29 28 0 0 0 0 999 V2000 2.6007 -1.7221 -0.2674 C 0 0 3.1477 -0.3348 -0.0500 C 0 0 2.3448 0.6996 -0.0906 C 0 0 0.9015 0.5182 -0.4844 C 0 0 -0.0019 1.0465 0.6317 C 0 0 -1.4452 0.8652 0.2379 C 0 0 -2.1038 -0.1957 0.6340 C 0 0 -3.5181 -0.4229 0.1657 C 0 0 -3.6791 -1.7902 -0.2172 O 0 0 -2.1307 1.9042 -0.6115 C 0 0 4.6182 -0.1374 0.2140 C 0 0 2.5538 -1.9308 -1.3362 H 0 0 3.2524 -2.4495 0.2166 H 0 0 1.6003 -1.7894 0.1602 H 0 0 2.7173 1.6824 0.1582 H 0 0 0.6991 -0.5407 -0.6451 H 0 0 0.7037 1.0696 -1.4036 H 0 0 0.2006 2.1055 0.7924 H 0 0 0.1960 0.4952 1.5509 H 0 0 -1.6333 -0.9074 1.2962 H 0 0 -3.7255 0.2207 -0.6892 H 0 0 -4.2106 -0.1879 0.9739 H 0 0 -4.5675 -2.0090 -0.5301 H 0 0 -3.0330 2.2489 -0.1063 H 0 0 -1.4576 2.7470 -0.7684 H 0 0 -2.3974 1.4681 -1.5742 H 0 0 4.8244 0.9249 0.3448 H 0 0 4.9005 -0.6764 1.1183 H 0 0 5.1932 -0.5178 -0.6303 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 2 0 6 10 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 21 1 0 8 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 M END > Phyto_00393 > Geraniol $$$$ Phyto_00394 SciTegic07211614013D 34 33 0 0 0 0 999 V2000 -3.4448 -2.0584 0.4248 C 0 0 -4.2185 -0.8116 0.0815 C 0 0 -3.6570 0.3647 0.2128 C 0 0 -2.1853 0.4670 0.5204 C 0 0 -1.5120 1.3803 -0.5059 C 0 0 -0.0403 1.4826 -0.1983 C 0 0 0.8120 0.6943 -0.8051 C 0 0 2.2670 0.7136 -0.4132 C 0 0 2.7563 -0.6489 -0.3016 O 0 0 4.0439 -0.8078 0.0427 C 0 0 4.7392 0.1597 0.2442 O 0 0 4.6208 -2.1928 0.1841 C 0 0 0.4509 2.4917 0.8073 C 0 0 -5.6381 -0.9179 -0.4129 C 0 0 -2.4837 -1.7818 0.8583 H 0 0 -4.0107 -2.6507 1.1439 H 0 0 -3.2805 -2.6446 -0.4793 H 0 0 -4.2488 1.2611 0.1006 H 0 0 -1.7349 -0.5246 0.4752 H 0 0 -2.0509 0.8818 1.5194 H 0 0 -1.9625 2.3718 -0.4607 H 0 0 -1.6464 0.9654 -1.5049 H 0 0 0.4720 0.0306 -1.5863 H 0 0 2.3782 1.2193 0.5460 H 0 0 2.8409 1.2447 -1.1726 H 0 0 5.0264 -2.5170 -0.7743 H 0 0 5.4157 -2.1809 0.9298 H 0 0 3.8375 -2.8822 0.4990 H 0 0 1.1024 3.2113 0.3115 H 0 0 -0.4006 3.0134 1.2442 H 0 0 1.0061 1.9804 1.5937 H 0 0 -5.6392 -0.9984 -1.5000 H 0 0 -6.1074 -1.8026 0.0174 H 0 0 -6.1945 -0.0297 -0.1138 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 19 1 0 4 20 1 0 5 6 1 0 5 21 1 0 5 22 1 0 6 7 2 0 6 13 1 0 7 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 8 25 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 26 1 0 12 27 1 0 12 28 1 0 13 29 1 0 13 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 14 34 1 0 M END > Phyto_00394 > Geranyl acetate $$$$ Phyto_00395 SciTegic07211614013D 47 49 0 0 0 0 999 V2000 6.4102 -1.7777 0.3605 C 0 0 6.9999 -0.3921 0.3020 C 0 0 6.2817 0.6070 -0.1476 C 0 0 4.9149 0.3510 -0.7285 C 0 0 3.8675 1.1300 0.0697 C 0 0 2.5007 0.8740 -0.5112 C 0 0 1.7375 -0.0614 -0.0025 C 0 0 0.3252 -0.2343 -0.4989 C 0 0 -0.5541 -0.4018 0.6151 O 0 0 -1.8754 -0.5715 0.3389 C 0 0 -2.7124 0.5319 0.2488 C 0 0 -4.0816 0.3559 -0.0374 C 0 0 -4.5997 -0.9246 -0.2310 C 0 0 -3.7550 -2.0232 -0.1381 C 0 0 -2.3868 -1.8506 0.1477 C 0 0 -1.8280 -3.0788 0.1745 O 0 0 -2.7454 -4.0297 -0.0750 C 0 0 -3.9465 -3.4737 -0.2768 C 0 0 -4.9469 1.5364 -0.1273 C 0 0 -4.3887 2.7575 0.0702 C 0 0 -3.0101 2.8618 0.3532 C 0 0 -2.5228 3.9640 0.5286 O 0 0 -2.2221 1.7792 0.4345 O 0 0 2.0119 1.6940 -1.6772 C 0 0 8.4158 -0.1558 0.7608 C 0 0 6.5520 -2.2737 -0.5997 H 0 0 6.9074 -2.3514 1.1427 H 0 0 5.3449 -1.7102 0.5808 H 0 0 6.6691 1.6140 -0.1021 H 0 0 4.6921 -0.7148 -0.6772 H 0 0 4.8953 0.6766 -1.7685 H 0 0 4.0903 2.1957 0.0183 H 0 0 3.8871 0.8043 1.1097 H 0 0 2.1205 -0.7086 0.7726 H 0 0 0.2706 -1.1138 -1.1404 H 0 0 0.0289 0.6481 -1.0661 H 0 0 -5.6484 -1.0607 -0.4506 H 0 0 -2.5425 -5.0900 -0.1078 H 0 0 -4.8711 -3.9880 -0.4935 H 0 0 -6.0001 1.4367 -0.3445 H 0 0 -4.9981 3.6472 0.0114 H 0 0 1.4111 2.5260 -1.3098 H 0 0 2.8661 2.0804 -2.2332 H 0 0 1.4048 1.0688 -2.3320 H 0 0 8.6640 0.8992 0.6447 H 0 0 8.5098 -0.4379 1.8094 H 0 0 9.0976 -0.7577 0.1600 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 2 0 6 24 1 0 7 8 1 0 7 34 1 0 8 9 1 0 8 35 1 0 8 36 1 0 9 10 1 0 10 15 1 0 10 11 2 0 11 23 1 0 11 12 1 0 12 13 2 0 12 19 1 0 13 14 1 0 13 37 1 0 14 18 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 38 1 0 18 39 1 0 19 20 2 0 19 40 1 0 20 21 1 0 20 41 1 0 21 22 2 0 21 23 1 0 24 42 1 0 24 43 1 0 24 44 1 0 25 45 1 0 25 46 1 0 25 47 1 0 M END > Phyto_00395 > 8-Geranyloxypsoralen $$$$ Phyto_00396 SciTegic07211614013D 38 38 0 0 0 0 999 V2000 -1.7011 -1.1557 1.7842 C 0 0 -1.5103 -1.5180 0.3353 C 0 0 -0.3472 -1.9232 -0.1015 C 0 0 0.8931 -1.6790 0.7342 C 0 0 1.4183 -0.3219 0.3652 C 0 0 2.4203 -0.2513 -0.5136 C 0 0 2.8986 -1.4978 -1.2127 C 0 0 3.0734 1.0747 -0.8069 C 0 0 0.9000 0.9097 0.9072 C 0 0 0.8840 1.0489 2.1124 O 0 0 0.3791 2.0298 0.0500 C 0 0 -0.9890 1.6035 -0.4467 C 0 0 -1.1063 0.4246 -0.9964 C 0 0 -2.4426 -0.1197 -1.4414 C 0 0 -2.6750 -1.4122 -0.6264 C 0 0 -2.1664 2.5261 -0.3087 C 0 0 -2.0078 -2.0402 2.3425 H 0 0 -0.7634 -0.7766 2.1904 H 0 0 -2.4703 -0.3880 1.8685 H 0 0 -0.2368 -2.3149 -1.0985 H 0 0 0.6373 -1.7024 1.7935 H 0 0 1.6427 -2.4399 0.5168 H 0 0 2.0569 -1.9825 -1.7074 H 0 0 3.6520 -1.2321 -1.9542 H 0 0 3.3327 -2.1803 -0.4820 H 0 0 3.0091 1.7140 0.0736 H 0 0 4.1204 0.9150 -1.0643 H 0 0 2.5630 1.5543 -1.6421 H 0 0 1.0476 2.1940 -0.7952 H 0 0 0.2933 2.9418 0.6407 H 0 0 -0.2194 -0.1838 -1.1383 H 0 0 -3.2306 0.6031 -1.2302 H 0 0 -2.4186 -0.3462 -2.5073 H 0 0 -3.6122 -1.3436 -0.0741 H 0 0 -2.6944 -2.2760 -1.2909 H 0 0 -2.9499 2.0317 0.2657 H 0 0 -1.8570 3.4354 0.2065 H 0 0 -2.5467 2.7804 -1.2980 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 15 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 2 0 5 9 1 0 6 7 1 0 6 8 1 0 7 23 1 0 7 24 1 0 7 25 1 0 8 26 1 0 8 27 1 0 8 28 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 29 1 0 11 30 1 0 12 13 2 0 12 16 1 0 13 14 1 0 13 31 1 0 14 15 1 0 14 32 1 0 14 33 1 0 15 34 1 0 15 35 1 0 16 36 1 0 16 37 1 0 16 38 1 0 M END > Phyto_00396 > Germacrone $$$$ Phyto_00397 SciTegic07211614013D 47 47 0 0 0 0 999 V2000 9.4008 0.1208 -0.9480 C 0 0 8.2058 0.0664 0.0060 C 0 0 6.9068 0.0835 -0.8022 C 0 0 5.7119 0.0291 0.1517 C 0 0 4.4129 0.0462 -0.6565 C 0 0 3.2179 -0.0083 0.2975 C 0 0 1 0 0 0 3.2917 0.8054 1.0189 H 0 0 1.9208 0.1343 -0.5013 C 0 0 0.7519 0.2041 0.4473 C 0 0 0.9371 0.1458 1.6392 O 0 0 -0.6483 0.3466 -0.0915 C 0 0 -1.6403 0.3931 1.0723 C 0 0 -3.0405 0.5356 0.5335 C 0 0 -3.7865 -0.5919 0.2449 C 0 0 -5.0741 -0.4626 -0.2506 C 0 0 -5.6131 0.8037 -0.4565 C 0 0 -4.8600 1.9297 -0.1652 C 0 0 -3.5781 1.7937 0.3342 C 0 0 -6.8762 0.9357 -0.9431 O 0 0 -5.8091 -1.5707 -0.5354 O 0 0 -5.1911 -2.8374 -0.2995 C 0 0 3.2168 -1.2590 0.9886 O 0 0 9.3749 -0.7429 -1.6124 H 0 0 9.3526 1.0354 -1.5389 H 0 0 10.3262 0.1086 -0.3722 H 0 0 8.2317 0.9301 0.6704 H 0 0 8.2541 -0.8482 0.5969 H 0 0 6.8809 -0.7802 -1.4667 H 0 0 6.8586 0.9981 -1.3932 H 0 0 5.7601 -0.8856 0.7427 H 0 0 5.7378 0.8927 0.8162 H 0 0 4.3647 0.9608 -1.2475 H 0 0 4.3870 -0.8175 -1.3209 H 0 0 1.9597 1.0458 -1.0977 H 0 0 1.8033 -0.7261 -1.1600 H 0 0 -0.7231 1.2675 -0.6698 H 0 0 -0.8794 -0.5045 -0.7322 H 0 0 -1.5655 -0.5278 1.6506 H 0 0 -1.4092 1.2442 1.7129 H 0 0 -3.3659 -1.5735 0.4060 H 0 0 -5.2760 2.9136 -0.3242 H 0 0 -2.9937 2.6721 0.5650 H 0 0 -7.5591 0.9728 -0.2595 H 0 0 -4.2893 -2.9203 -0.9061 H 0 0 -4.9288 -2.9230 0.7550 H 0 0 -5.8839 -3.6352 -0.5675 H 0 0 3.1533 -2.0294 0.4075 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 26 1 0 2 27 1 0 3 4 1 0 3 28 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 8 1 0 6 22 1 0 8 9 1 0 8 34 1 0 8 35 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 40 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 19 1 0 17 18 2 0 17 41 1 0 18 42 1 0 19 43 1 0 20 21 1 0 21 44 1 0 21 45 1 0 21 46 1 0 22 47 1 0 M END > Phyto_00397 > 6-Gingerol $$$$ Phyto_00398 SciTegic07211614013D 53 53 0 0 0 0 999 V2000 10.9216 -0.1128 0.8405 C 0 0 9.7093 -0.0546 -0.0911 C 0 0 8.4253 -0.0840 0.7403 C 0 0 7.2130 -0.0258 -0.1913 C 0 0 5.9290 -0.0553 0.6401 C 0 0 4.7167 0.0029 -0.2915 C 0 0 3.4327 -0.0265 0.5400 C 0 0 2.2204 0.0317 -0.3917 C 0 0 1 0 0 0 2.2841 -0.7752 -1.1217 H 0 0 0.9385 -0.1231 0.4291 C 0 0 -0.2471 -0.1890 -0.4987 C 0 0 -0.0838 -0.1193 -1.6932 O 0 0 -1.6367 -0.3419 0.0641 C 0 0 -2.6496 -0.3820 -1.0820 C 0 0 -4.0392 -0.5348 -0.5192 C 0 0 -4.7841 0.5871 -0.2070 C 0 0 -6.0619 0.4483 0.3106 C 0 0 -6.5924 -0.8218 0.5148 C 0 0 -5.8404 -1.9422 0.1998 C 0 0 -4.5683 -1.7967 -0.3215 C 0 0 -7.8459 -0.9632 1.0230 O 0 0 -6.7959 1.5510 0.6186 O 0 0 -6.1871 2.8222 0.3830 C 0 0 2.2020 1.2886 -1.0714 O 0 0 10.9045 0.7448 1.5131 H 0 0 10.8876 -1.0329 1.4240 H 0 0 11.8364 -0.0918 0.2482 H 0 0 9.7265 -0.9122 -0.7637 H 0 0 9.7434 0.8655 -0.6746 H 0 0 8.4082 0.7736 1.4129 H 0 0 8.3913 -1.0041 1.3238 H 0 0 7.2301 -0.8834 -0.8638 H 0 0 7.2471 0.8942 -0.7748 H 0 0 5.9119 0.8023 1.3127 H 0 0 5.8950 -0.9753 1.2236 H 0 0 4.7508 0.9230 -0.8750 H 0 0 4.7338 -0.8547 -0.9640 H 0 0 3.3987 -0.9466 1.1234 H 0 0 3.4156 0.8311 1.2125 H 0 0 0.9917 -1.0398 1.0165 H 0 0 0.8298 0.7309 1.0976 H 0 0 -1.6975 -1.2682 0.6353 H 0 0 -1.8594 0.5025 0.7164 H 0 0 -2.5888 0.5444 -1.6532 H 0 0 -2.4269 -1.2263 -1.7343 H 0 0 -4.3702 1.5718 -0.3668 H 0 0 -6.2497 -2.9291 0.3574 H 0 0 -3.9849 -2.6707 -0.5707 H 0 0 -8.5410 -0.9968 0.3516 H 0 0 -5.2747 2.9032 0.9739 H 0 0 -5.9443 2.9182 -0.6753 H 0 0 -6.8779 3.6148 0.6707 H 0 0 2.1462 2.0535 -0.4824 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 28 1 0 2 29 1 0 3 4 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 36 1 0 6 37 1 0 7 8 1 0 7 38 1 0 7 39 1 0 8 9 1 0 8 10 1 0 8 24 1 0 10 11 1 0 10 40 1 0 10 41 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 42 1 0 13 43 1 0 14 15 1 0 14 44 1 0 14 45 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 46 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 47 1 0 20 48 1 0 21 49 1 0 22 23 1 0 23 50 1 0 23 51 1 0 23 52 1 0 24 53 1 0 M END > Phyto_00398 > 8-Gingerol $$$$ Phyto_00399 SciTegic07211614013D 59 59 0 0 0 0 999 V2000 12.3951 -0.1063 0.7605 C 0 0 11.1721 -0.0437 -0.1567 C 0 0 9.8977 -0.0835 0.6890 C 0 0 8.6748 -0.0209 -0.2283 C 0 0 7.4004 -0.0607 0.6174 C 0 0 6.1774 0.0020 -0.2999 C 0 0 4.9030 -0.0379 0.5458 C 0 0 3.6801 0.0248 -0.3715 C 0 0 2.4057 -0.0150 0.4742 C 0 0 1.1827 0.0476 -0.4431 C 0 0 1 0 0 0 1.2402 -0.7531 -1.1804 H 0 0 -0.0893 -0.1175 0.3909 C 0 0 -1.2853 -0.1789 -0.5239 C 0 0 -1.1357 -0.0990 -1.7195 O 0 0 -2.6680 -0.3402 0.0534 C 0 0 -3.6937 -0.3736 -1.0814 C 0 0 -5.0764 -0.5349 -0.5042 C 0 0 -5.8207 0.5824 -0.1742 C 0 0 -7.0922 0.4359 0.3566 C 0 0 -7.6169 -0.8374 0.5564 C 0 0 -6.8656 -1.9531 0.2235 C 0 0 -5.5999 -1.7998 -0.3110 C 0 0 -8.8642 -0.9864 1.0775 O 0 0 -7.8255 1.5339 0.6821 O 0 0 -7.2227 2.8087 0.4502 C 0 0 1.1532 1.3100 -1.1121 O 0 0 12.3701 -1.0312 1.3367 H 0 0 13.3030 -0.0779 0.1580 H 0 0 12.3834 0.7456 1.4403 H 0 0 11.1838 -0.8956 -0.8365 H 0 0 11.1971 0.8813 -0.7329 H 0 0 9.8860 0.7685 1.3688 H 0 0 9.8728 -1.0084 1.2651 H 0 0 8.6865 -0.8728 -0.9081 H 0 0 8.6997 0.9041 -0.8045 H 0 0 7.3887 0.7913 1.2972 H 0 0 7.3754 -0.9856 1.1935 H 0 0 6.1891 -0.8500 -0.9797 H 0 0 6.2024 0.9269 -0.8761 H 0 0 4.8913 0.8141 1.2256 H 0 0 4.8781 -0.9628 1.1219 H 0 0 3.7051 0.9497 -0.9477 H 0 0 3.6918 -0.8272 -1.0513 H 0 0 2.3807 -0.9400 1.0504 H 0 0 2.3940 0.8369 1.1540 H 0 0 -0.0271 -1.0389 0.9700 H 0 0 -0.1927 0.7307 1.0677 H 0 0 -2.7199 -1.2714 0.6175 H 0 0 -2.8855 0.4981 0.7152 H 0 0 -3.6418 0.5576 -1.6456 H 0 0 -3.4762 -1.2119 -1.7432 H 0 0 -5.4112 1.5695 -0.3306 H 0 0 -7.2705 -2.9424 0.3776 H 0 0 -5.0171 -2.6701 -0.5741 H 0 0 -9.5668 -1.0163 0.4138 H 0 0 -6.3039 2.8873 1.0313 H 0 0 -6.9922 2.9141 -0.6099 H 0 0 -7.9122 3.5970 0.7523 H 0 0 1.1021 2.0698 -0.5161 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 30 1 0 2 31 1 0 3 4 1 0 3 32 1 0 3 33 1 0 4 5 1 0 4 34 1 0 4 35 1 0 5 6 1 0 5 36 1 0 5 37 1 0 6 7 1 0 6 38 1 0 6 39 1 0 7 8 1 0 7 40 1 0 7 41 1 0 8 9 1 0 8 42 1 0 8 43 1 0 9 10 1 0 9 44 1 0 9 45 1 0 10 11 1 0 10 12 1 0 10 26 1 0 12 13 1 0 12 46 1 0 12 47 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 48 1 0 15 49 1 0 16 17 1 0 16 50 1 0 16 51 1 0 17 22 1 0 17 18 2 0 18 19 1 0 18 52 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 23 1 0 21 22 2 0 21 53 1 0 22 54 1 0 23 55 1 0 24 25 1 0 25 56 1 0 25 57 1 0 25 58 1 0 26 59 1 0 M END > Phyto_00399 > 10-Gingerol $$$$ Phyto_00400 SciTegic07211614013D 55 55 0 0 0 0 999 V2000 11.5726 -0.3311 -0.0651 C 0 0 10.2559 -0.2776 -0.8424 C 0 0 9.0900 -0.1375 0.1384 C 0 0 7.7732 -0.0841 -0.6389 C 0 0 6.6073 0.0560 0.3419 C 0 0 5.2906 0.1095 -0.4354 C 0 0 4.1247 0.2495 0.5454 C 0 0 2.8079 0.3030 -0.2319 C 0 0 1.6420 0.4430 0.7490 C 0 0 0.3253 0.4965 -0.0283 C 0 0 -0.8406 0.6366 0.9525 C 0 0 -2.1574 0.6900 0.1752 C 0 0 -3.3233 0.8301 1.1560 C 0 0 -4.6202 0.8828 0.3904 C 0 0 -5.2543 -0.3015 0.0059 C 0 0 -6.4633 -0.2417 -0.7021 C 0 0 -7.0115 0.9911 -1.0223 C 0 0 -6.3713 2.1537 -0.6406 C 0 0 -5.1796 2.0990 0.0634 C 0 0 -7.0910 -1.3844 -1.0764 O 0 0 -4.6589 -1.6060 0.3473 C 0 0 -4.9489 -2.1510 1.3939 O 0 0 -3.7929 -2.1941 -0.5012 O 0 0 12.4032 -0.4308 -0.7638 H 0 0 11.6914 0.5860 0.5119 H 0 0 11.5613 -1.1865 0.6104 H 0 0 10.1371 -1.1947 -1.4194 H 0 0 10.2672 0.5778 -1.5179 H 0 0 9.2088 0.7795 0.7155 H 0 0 9.0787 -0.9929 0.8139 H 0 0 7.6544 -1.0011 -1.2159 H 0 0 7.7845 0.7713 -1.3144 H 0 0 6.7261 0.9731 0.9190 H 0 0 6.5960 -0.7994 1.0174 H 0 0 5.1718 -0.8076 -1.0124 H 0 0 5.3019 0.9648 -1.1108 H 0 0 4.2435 1.1666 1.1225 H 0 0 4.1134 -0.6059 1.2209 H 0 0 2.6891 -0.6141 -0.8089 H 0 0 2.8192 1.1584 -0.9073 H 0 0 1.7608 1.3601 1.3260 H 0 0 1.6307 -0.4124 1.4244 H 0 0 0.2065 -0.4206 -0.6054 H 0 0 0.3366 1.3519 -0.7038 H 0 0 -0.7218 1.5536 1.5295 H 0 0 -0.8519 -0.2188 1.6280 H 0 0 -2.1461 1.5454 -0.5003 H 0 0 -2.2762 -0.2270 -0.4019 H 0 0 -3.3346 -0.0253 1.8315 H 0 0 -3.2045 1.7472 1.7330 H 0 0 -7.9401 1.0422 -1.5713 H 0 0 -6.8026 3.1113 -0.8922 H 0 0 -4.6868 3.0138 0.3578 H 0 0 -6.8236 -1.7135 -1.9455 H 0 0 -3.4285 -3.0490 -0.2340 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 7 1 0 6 35 1 0 6 36 1 0 7 8 1 0 7 37 1 0 7 38 1 0 8 9 1 0 8 39 1 0 8 40 1 0 9 10 1 0 9 41 1 0 9 42 1 0 10 11 1 0 10 43 1 0 10 44 1 0 11 12 1 0 11 45 1 0 11 46 1 0 12 13 1 0 12 47 1 0 12 48 1 0 13 14 1 0 13 49 1 0 13 50 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 21 1 0 16 17 2 0 16 20 1 0 17 18 1 0 17 51 1 0 18 19 2 0 18 52 1 0 19 53 1 0 20 54 1 0 21 22 2 0 21 23 1 0 23 55 1 0 M END > Phyto_00400 > Ginkgolic acid C13:0 $$$$ Phyto_00401 SciTegic07211614013D 59 59 0 0 0 0 999 V2000 -11.1993 1.9910 -1.3185 C 0 0 -9.7769 2.0678 -0.7601 C 0 0 -9.2784 0.6574 -0.4388 C 0 0 -7.8560 0.7341 0.1196 C 0 0 -7.3575 -0.6763 0.4409 C 0 0 -5.9351 -0.5996 0.9993 C 0 0 -5.4441 -1.9887 1.3158 C 0 0 -4.3090 -2.4117 0.8171 C 0 0 -3.4128 -1.4586 0.0692 C 0 0 -2.0017 -1.5172 0.6578 C 0 0 -1.0918 -0.5495 -0.1015 C 0 0 0.3192 -0.6081 0.4870 C 0 0 1.2291 0.3596 -0.2723 C 0 0 2.6402 0.3010 0.3162 C 0 0 3.5501 1.2687 -0.4431 C 0 0 4.9399 1.2109 0.1366 C 0 0 5.8397 0.2347 -0.2990 C 0 0 7.1291 0.1865 0.2503 C 0 0 7.5016 1.1144 1.2111 C 0 0 6.6019 2.0736 1.6327 C 0 0 5.3255 2.1212 1.0969 C 0 0 8.0098 -0.7597 -0.1607 O 0 0 5.4340 -0.7424 -1.3253 C 0 0 5.6075 -0.4947 -2.5022 O 0 0 4.8708 -1.9103 -0.9585 O 0 0 -11.2009 1.3892 -2.2273 H 0 0 -11.8559 1.5334 -0.5785 H 0 0 -11.5544 2.9958 -1.5474 H 0 0 -9.7752 2.6696 0.1487 H 0 0 -9.1203 2.5254 -1.5001 H 0 0 -9.2800 0.0556 -1.3476 H 0 0 -9.9350 0.1998 0.3012 H 0 0 -7.8543 1.3359 1.0284 H 0 0 -7.1994 1.1917 -0.6204 H 0 0 -7.3591 -1.2781 -0.4679 H 0 0 -8.0141 -1.1339 1.1809 H 0 0 -5.9335 0.0022 1.9081 H 0 0 -5.2785 -0.1419 0.2593 H 0 0 -6.0280 -2.6355 1.9538 H 0 0 -4.0155 -3.4436 0.9419 H 0 0 -3.8030 -0.4450 0.1612 H 0 0 -3.3796 -1.7410 -0.9831 H 0 0 -1.6115 -2.5308 0.5657 H 0 0 -2.0349 -1.2348 1.7100 H 0 0 -1.4821 0.4641 -0.0095 H 0 0 -1.0586 -0.8319 -1.1538 H 0 0 0.7095 -1.6217 0.3950 H 0 0 0.2860 -0.3257 1.5393 H 0 0 0.8389 1.3732 -0.1803 H 0 0 1.2623 0.0772 -1.3246 H 0 0 3.0304 -0.7126 0.2242 H 0 0 2.6070 0.5834 1.3685 H 0 0 3.1598 2.2823 -0.3510 H 0 0 3.5833 0.9863 -1.4953 H 0 0 8.4951 1.0841 1.6335 H 0 0 6.8955 2.7912 2.3845 H 0 0 4.6293 2.8753 1.4329 H 0 0 8.5550 -0.4895 -0.9123 H 0 0 4.6214 -2.5191 -1.6671 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 29 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 35 1 0 5 36 1 0 6 7 1 0 6 37 1 0 6 38 1 0 7 8 2 0 7 39 1 0 8 9 1 0 8 40 1 0 9 10 1 0 9 41 1 0 9 42 1 0 10 11 1 0 10 43 1 0 10 44 1 0 11 12 1 0 11 45 1 0 11 46 1 0 12 13 1 0 12 47 1 0 12 48 1 0 13 14 1 0 13 49 1 0 13 50 1 0 14 15 1 0 14 51 1 0 14 52 1 0 15 16 1 0 15 53 1 0 15 54 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 23 1 0 18 19 2 0 18 22 1 0 19 20 1 0 19 55 1 0 20 21 2 0 20 56 1 0 21 57 1 0 22 58 1 0 23 24 2 0 23 25 1 0 25 59 1 0 M END > Phyto_00401 > Ginkgolic acid C15:1 $$$$ Phyto_00402 SciTegic07211614013D 65 65 0 0 0 0 999 V2000 12.3037 2.4781 1.2018 C 0 0 10.8872 2.4096 0.6278 C 0 0 10.4886 0.9461 0.4267 C 0 0 9.0721 0.8776 -0.1473 C 0 0 8.6735 -0.5859 -0.3483 C 0 0 7.2569 -0.6544 -0.9224 C 0 0 6.8644 -2.0958 -1.1204 C 0 0 5.7534 -2.5502 -0.5956 C 0 0 4.7852 -1.5989 0.0592 C 0 0 3.3895 -1.8038 -0.5330 C 0 0 2.4066 -0.8380 0.1318 C 0 0 1.0108 -1.0429 -0.4604 C 0 0 0.0279 -0.0771 0.2044 C 0 0 -1.3679 -0.2820 -0.3878 C 0 0 -2.3508 0.6838 0.2770 C 0 0 -3.7466 0.4789 -0.3152 C 0 0 -4.7295 1.4446 0.3496 C 0 0 -6.1043 1.2428 -0.2337 C 0 0 -6.9405 0.2453 0.2745 C 0 0 -8.2198 0.0688 -0.2721 C 0 0 -8.6377 0.8783 -1.3175 C 0 0 -7.7990 1.8568 -1.8135 C 0 0 -6.5365 2.0380 -1.2729 C 0 0 -9.0425 -0.8928 0.2160 O 0 0 -6.4827 -0.6126 1.3822 C 0 0 -6.6894 -0.2812 2.5328 O 0 0 -5.8349 -1.7645 1.1189 O 0 0 12.3331 1.9587 2.1596 H 0 0 12.9996 2.0038 0.5098 H 0 0 12.5877 3.5207 1.3450 H 0 0 10.8578 2.9290 -0.3301 H 0 0 10.1913 2.8839 1.3198 H 0 0 10.5180 0.4267 1.3846 H 0 0 11.1845 0.4718 -0.2653 H 0 0 9.0426 1.3970 -1.1051 H 0 0 8.3762 1.3519 0.5447 H 0 0 8.7029 -1.1053 0.6095 H 0 0 9.3693 -1.0602 -1.0404 H 0 0 7.2275 -0.1350 -1.8802 H 0 0 6.5611 -0.1801 -0.2304 H 0 0 7.4990 -2.7543 -1.6950 H 0 0 5.5313 -3.6064 -0.6322 H 0 0 5.1080 -0.5729 -0.1178 H 0 0 4.7566 -1.7908 1.1318 H 0 0 3.0667 -2.8297 -0.3560 H 0 0 3.4181 -1.6119 -1.6056 H 0 0 2.7293 0.1880 -0.0452 H 0 0 2.3779 -1.0299 1.2044 H 0 0 0.6880 -2.0689 -0.2834 H 0 0 1.0394 -0.8510 -1.5330 H 0 0 0.3506 0.9488 0.0274 H 0 0 -0.0008 -0.2691 1.2770 H 0 0 -1.6907 -1.3080 -0.2108 H 0 0 -1.3392 -0.0901 -1.4604 H 0 0 -2.0281 1.7097 0.1000 H 0 0 -2.3795 0.4918 1.3496 H 0 0 -3.7179 0.6708 -1.3878 H 0 0 -4.0694 -0.5471 -0.1382 H 0 0 -4.7582 1.2527 1.4222 H 0 0 -4.4068 2.4706 0.1726 H 0 0 -9.6204 0.7431 -1.7446 H 0 0 -8.1294 2.4849 -2.6275 H 0 0 -5.8881 2.8062 -1.6675 H 0 0 -8.9498 -1.7496 -0.2225 H 0 0 -5.5540 -2.2936 1.8780 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 31 1 0 2 32 1 0 3 4 1 0 3 33 1 0 3 34 1 0 4 5 1 0 4 35 1 0 4 36 1 0 5 6 1 0 5 37 1 0 5 38 1 0 6 7 1 0 6 39 1 0 6 40 1 0 7 8 2 0 7 41 1 0 8 9 1 0 8 42 1 0 9 10 1 0 9 43 1 0 9 44 1 0 10 11 1 0 10 45 1 0 10 46 1 0 11 12 1 0 11 47 1 0 11 48 1 0 12 13 1 0 12 49 1 0 12 50 1 0 13 14 1 0 13 51 1 0 13 52 1 0 14 15 1 0 14 53 1 0 14 54 1 0 15 16 1 0 15 55 1 0 15 56 1 0 16 17 1 0 16 57 1 0 16 58 1 0 17 18 1 0 17 59 1 0 17 60 1 0 18 23 1 0 18 19 2 0 19 20 1 0 19 25 1 0 20 21 2 0 20 24 1 0 21 22 1 0 21 61 1 0 22 23 2 0 22 62 1 0 23 63 1 0 24 64 1 0 25 26 2 0 25 27 1 0 27 65 1 0 M END > Phyto_00402 > Ginkgolic acid C17:1 $$$$ Phyto_00403 SciTegic07211614013D 53 58 0 0 0 0 999 V2000 4.5279 -0.1674 -1.1601 C 0 0 3.2090 0.3951 -0.6264 C 0 0 2 0 0 0 2.6543 0.8886 -1.4244 H 0 0 3.4647 1.3530 0.5091 C 0 0 3.7494 2.5226 0.4051 O 0 0 3.3188 0.6722 1.6566 O 0 0 2.2571 -0.2992 1.4731 C 0 0 2 0 0 0 2.2738 -1.1259 2.1833 H 0 0 2.3680 -0.7168 0.0018 C 0 0 1 0 0 0 0.9513 -0.7696 -0.5547 C 0 0 1 0 0 0 0.4449 -2.1265 -0.9511 C 0 0 0.4740 -2.5897 -2.0666 O 0 0 -0.0486 -2.7356 0.1319 O 0 0 -0.2798 -1.8153 1.2065 C 0 0 1 0 0 0 0.2801 -2.0627 2.1084 H 0 0 0.0598 -0.4393 0.6567 C 0 0 1 0 0 0 0.9528 0.5155 1.4588 C 0 0 -1.2180 0.1006 0.0078 C 0 0 1 0 0 0 -2.2529 -1.0131 0.1834 C 0 0 1 0 0 0 -2.2137 -1.7182 -0.6469 H 0 0 -1.7719 -1.6665 1.4834 C 0 0 -3.6599 -0.4347 0.3471 C 0 0 -3.7832 0.2253 1.7219 C 0 0 -3.9128 0.6079 -0.7437 C 0 0 -4.6906 -1.5590 0.2268 C 0 0 -1.5810 1.5267 0.4098 C 0 0 2 0 0 0 -2.5298 1.5394 0.9463 H 0 0 -1.7031 2.2779 -0.8850 C 0 0 -1.9467 3.4577 -0.9774 O 0 0 -1.5049 1.4571 -1.9199 O 0 0 -0.8470 0.2558 -1.4709 C 0 0 1 0 0 0 -1.1733 -0.6093 -2.0481 H 0 0 0.5806 0.3128 -1.4257 O 0 0 -0.5478 2.0936 1.2179 O 0 0 3.0205 -1.9813 -0.1294 O 0 0 4.3205 -0.9247 -1.9162 H 0 0 5.1134 0.6380 -1.6036 H 0 0 5.0895 -0.6163 -0.3408 H 0 0 0.5678 0.6657 2.4674 H 0 0 1.0843 1.4658 0.9413 H 0 0 -2.2423 -2.6386 1.6312 H 0 0 -1.9491 -1.0132 2.3377 H 0 0 -2.8096 0.6057 2.0309 H 0 0 -4.4945 1.0494 1.6668 H 0 0 -4.1334 -0.5090 2.4473 H 0 0 -3.4293 0.2915 -1.6680 H 0 0 -4.9855 0.7067 -0.9102 H 0 0 -3.5038 1.5684 -0.4301 H 0 0 -4.5104 -2.3018 1.0039 H 0 0 -5.6930 -1.1470 0.3434 H 0 0 -4.6027 -2.0292 -0.7527 H 0 0 -0.7246 3.0005 1.5033 H 0 0 3.9252 -1.9944 0.2119 H 0 0 1 2 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 3 1 0 2 9 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 17 1 0 7 9 1 0 9 10 1 0 9 35 1 0 10 16 1 0 10 33 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 21 1 0 14 16 1 0 16 17 1 0 16 18 1 0 17 39 1 0 17 40 1 0 18 31 1 0 18 19 1 0 18 26 1 0 19 20 1 0 19 21 1 0 19 22 1 0 21 41 1 0 21 42 1 0 22 23 1 0 22 24 1 0 22 25 1 0 23 43 1 0 23 44 1 0 23 45 1 0 24 46 1 0 24 47 1 0 24 48 1 0 25 49 1 0 25 50 1 0 25 51 1 0 26 27 1 0 26 28 1 0 26 34 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 34 52 1 0 35 53 1 0 M END > Phyto_00403 > Ginkgolide A $$$$ Phyto_00404 SciTegic07211614013D 54 59 0 0 0 0 999 V2000 -4.5492 0.0937 -1.2580 C 0 0 -3.2079 -0.4459 -0.7574 C 0 0 2 0 0 0 -2.6345 -0.8589 -1.5873 H 0 0 -3.4291 -1.4977 0.3003 C 0 0 -3.6762 -2.6643 0.1058 O 0 0 -3.3020 -0.9026 1.4985 O 0 0 -2.2871 0.1304 1.3660 C 0 0 2 0 0 0 -2.3072 0.8897 2.1478 H 0 0 -2.4080 0.6748 -0.0611 C 0 0 1 0 0 0 -0.9874 0.8718 -0.6007 C 0 0 1 0 0 0 -0.5999 2.2997 -0.8781 C 0 0 -1.0590 2.9973 -1.7514 O 0 0 0.3382 2.6682 0.0032 O 0 0 0.2426 1.8058 1.1685 C 0 0 1 0 0 0 -0.4528 2.1599 1.9295 H 0 0 -0.1089 0.4394 0.5772 C 0 0 1 0 0 0 -0.9626 -0.6377 1.2541 C 0 0 1 0 0 0 -1.0638 -1.5203 0.6226 H 0 0 -0.4469 -0.9787 2.5425 O 0 0 1.1928 -0.0302 -0.0656 C 0 0 1 0 0 0 2.2240 1.0300 0.3413 C 0 0 1 0 0 0 2.2295 1.8698 -0.3535 H 0 0 1.6293 1.4232 1.6980 C 0 0 3.6207 0.4247 0.4948 C 0 0 4.1540 0.0175 -0.8802 C 0 0 3.5458 -0.8078 1.3983 C 0 0 4.5589 1.4590 1.1199 C 0 0 1.4580 -1.5343 0.0623 C 0 0 2 0 0 0 2.0825 -1.7415 0.9314 H 0 0 2.1930 -1.8749 -1.2155 C 0 0 3.0616 -2.7042 -1.3483 O 0 0 1.6948 -1.0785 -2.1718 O 0 0 0.9496 0.0156 -1.5714 C 0 0 1 0 0 0 1.2385 0.9766 -1.9968 H 0 0 -0.4751 -0.1223 -1.4842 O 0 0 0.2280 -2.2571 0.1435 O 0 0 -3.1335 1.9058 -0.0765 O 0 0 -5.1075 0.5127 -0.4208 H 0 0 -4.3734 0.8703 -2.0024 H 0 0 -5.1223 -0.7173 -1.7073 H 0 0 -0.9587 -1.6570 3.0041 H 0 0 1.5846 0.5774 2.3841 H 0 0 2.1469 2.2753 2.1385 H 0 0 3.3213 -0.2684 -1.5228 H 0 0 4.8348 -0.8267 -0.7704 H 0 0 4.6860 0.8575 -1.3269 H 0 0 4.3995 -0.8139 2.0761 H 0 0 2.6226 -0.7786 1.9770 H 0 0 3.5621 -1.7091 0.7854 H 0 0 4.6122 2.3371 0.4763 H 0 0 4.1789 1.7491 2.0995 H 0 0 5.5540 1.0278 1.2294 H 0 0 0.3389 -3.2142 0.2258 H 0 0 -4.0387 1.8330 0.2558 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 2 9 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 17 1 0 7 9 1 0 9 10 1 0 9 37 1 0 10 16 1 0 10 35 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 23 1 0 14 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 19 41 1 0 20 33 1 0 20 21 1 0 20 28 1 0 21 22 1 0 21 23 1 0 21 24 1 0 23 42 1 0 23 43 1 0 24 25 1 0 24 26 1 0 24 27 1 0 25 44 1 0 25 45 1 0 25 46 1 0 26 47 1 0 26 48 1 0 26 49 1 0 27 50 1 0 27 51 1 0 27 52 1 0 28 29 1 0 28 30 1 0 28 36 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 36 53 1 0 37 54 1 0 M END > Phyto_00404 > Ginkgolide B $$$$ Phyto_00405 SciTegic07211614013D 54 59 0 0 0 0 999 V2000 -4.6103 0.2202 1.0813 C 0 0 -3.2645 0.5994 0.4600 C 0 0 2 0 0 0 -2.6804 1.2016 1.1559 H 0 0 -3.4715 1.3428 -0.8358 C 0 0 -3.7072 2.5221 -0.9525 O 0 0 -3.3471 0.4553 -1.8365 O 0 0 -2.3164 -0.4969 -1.4579 C 0 0 2 0 0 0 -2.3339 -1.4342 -2.0140 H 0 0 -2.4895 -0.6546 0.0575 C 0 0 1 0 0 0 -1.0887 -0.6867 0.6695 C 0 0 1 0 0 0 -0.7005 -2.0342 1.2101 C 0 0 -1.2275 -2.5883 2.1455 O 0 0 0.3185 -2.5251 0.4970 O 0 0 0.3319 -1.9073 -0.8173 C 0 0 1 0 0 0 -0.2474 -2.4351 -1.5748 H 0 0 -0.1373 -0.4819 -0.5176 C 0 0 -0.9850 0.2679 -1.5490 C 0 0 1.0686 0.2333 0.0910 C 0 0 1 0 0 0 2.2225 -0.7753 0.0218 C 0 0 1 0 0 0 2.2736 -1.3745 0.9310 H 0 0 1.8027 -1.6526 -1.1916 C 0 0 1 0 0 0 1.8828 -1.0936 -2.1239 H 0 0 2.5405 -2.8747 -1.2570 O 0 0 3.5538 -0.0696 -0.2435 C 0 0 3.6916 1.1297 0.6965 C 0 0 4.7063 -1.0454 0.0026 C 0 0 3.5951 0.4127 -1.6949 C 0 0 1.3361 1.6422 -0.4440 C 0 0 2 0 0 0 2.1329 1.6304 -1.1876 H 0 0 1.7702 2.3811 0.8010 C 0 0 2.5604 3.2940 0.8465 O 0 0 1.1244 1.8465 1.8438 O 0 0 0.6651 0.5057 1.5413 C 0 0 1 0 0 0 1.0909 -0.2291 2.2245 H 0 0 -0.7716 0.4343 1.5008 O 0 0 0.1447 2.2153 -0.9866 O 0 0 -3.2207 -1.8421 0.3695 O 0 0 -4.4411 -0.3649 1.9853 H 0 0 -5.1624 1.1258 1.3327 H 0 0 -5.1860 -0.3704 0.3687 H 0 0 -1.1133 1.3125 -1.2655 H 0 0 -0.5525 0.1849 -2.5461 H 0 0 2.2159 -3.4948 -1.9242 H 0 0 3.0281 0.9993 1.5514 H 0 0 4.7221 1.2024 1.0441 H 0 0 3.4226 2.0418 0.1637 H 0 0 4.6081 -1.8998 -0.6671 H 0 0 5.6547 -0.5427 -0.1864 H 0 0 4.6769 -1.3890 1.0366 H 0 0 2.5818 0.6245 -2.0363 H 0 0 4.1972 1.3189 -1.7597 H 0 0 4.0355 -0.3619 -2.3228 H 0 0 0.2628 3.1082 -1.3385 H 0 0 -4.0886 -1.8922 -0.0539 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 2 9 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 17 1 0 7 9 1 0 9 10 1 0 9 37 1 0 10 16 1 0 10 35 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 21 1 0 14 16 1 0 16 17 1 0 16 18 1 0 17 41 1 0 17 42 1 0 18 33 1 0 18 19 1 0 18 28 1 0 19 20 1 0 19 21 1 0 19 24 1 0 21 22 1 0 21 23 1 0 23 43 1 0 24 25 1 0 24 26 1 0 24 27 1 0 25 44 1 0 25 45 1 0 25 46 1 0 26 47 1 0 26 48 1 0 26 49 1 0 27 50 1 0 27 51 1 0 27 52 1 0 28 29 1 0 28 30 1 0 28 36 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 36 53 1 0 37 54 1 0 M END > Phyto_00405 > Ginkgolide J $$$$ Phyto_00406 SciTegic07211614013D 26 26 0 0 0 0 999 V2000 3.4288 1.1137 -0.2520 C 0 0 2.1561 0.3173 -0.1217 C 0 0 2.1838 -0.9893 -0.2938 N 0 0 1.0954 -1.7267 -0.1901 C 0 0 -0.1250 -1.1520 0.1109 C 0 0 -0.2000 0.2195 0.2944 C 0 0 0.9672 0.9669 0.1776 C 0 0 0.9434 2.3143 0.3538 O 0 0 -1.5131 0.8842 0.6188 C 0 0 -2.1676 1.2628 -0.5937 O 0 0 -3.4289 1.9052 -0.3972 C 0 0 -1.3604 -2.0063 0.2331 C 0 0 -1.0186 -3.3742 0.0009 O 0 0 3.9184 1.1778 0.7198 H 0 0 4.0939 0.6223 -0.9621 H 0 0 3.1947 2.1171 -0.6078 H 0 0 1.1594 -2.7947 -0.3379 H 0 0 1.0933 2.5943 1.2671 H 0 0 -1.3312 1.7710 1.2258 H 0 0 -2.1454 0.1892 1.1713 H 0 0 -3.2867 2.8133 0.1887 H 0 0 -3.8610 2.1610 -1.3646 H 0 0 -4.1009 1.2314 0.1343 H 0 0 -1.7773 -1.9010 1.2347 H 0 0 -2.0979 -1.6860 -0.5029 H 0 0 -1.7674 -3.9829 0.0637 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 7 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 12 1 0 6 7 2 0 6 9 1 0 7 8 1 0 8 18 1 0 9 10 1 0 9 19 1 0 9 20 1 0 10 11 1 0 11 21 1 0 11 22 1 0 11 23 1 0 12 13 1 0 12 24 1 0 12 25 1 0 13 26 1 0 M END > Phyto_00406 > Ginkgotoxin $$$$ Phyto_00407 SciTegic07211614013D 106110 0 0 0 0 999 V2000 -4.1477 2.8200 2.1252 C 0 0 -3.2100 3.5845 1.2267 C 0 0 -2.2259 2.9626 0.6260 C 0 0 -1.9604 1.5091 0.9225 C 0 0 -1.9771 0.7110 -0.3827 C 0 0 -1.8530 -0.7815 -0.0695 C 0 0 1 0 0 0 -1.6651 -1.5620 -1.3719 C 0 0 -0.6454 -1.0128 0.8429 C 0 0 1 0 0 0 -0.7798 -0.4943 1.7872 H 0 0 -0.4415 -2.5330 1.0698 C 0 0 1.0026 -2.8541 0.5864 C 0 0 1.7065 -1.4950 0.7422 C 0 0 2 0 0 0 0.6356 -0.5485 0.1453 C 0 0 2 0 0 0 0.5036 -0.7334 -0.9255 H 0 0 1.0440 0.8916 0.3465 C 0 0 1 0 0 0 1.1577 1.1314 1.4006 H 0 0 2.3839 1.1093 -0.3882 C 0 0 3.4361 0.1393 0.1310 C 0 0 1 0 0 0 3.5189 0.3485 1.2219 H 0 0 3.0061 -1.3161 -0.0268 C 0 0 1 0 0 0 4.0824 -2.2599 0.5113 C 0 0 5.4286 -1.9586 -0.1657 C 0 0 5.8218 -0.5278 0.1954 C 0 0 2 0 0 0 5.6778 -0.4536 1.3056 H 0 0 4.8305 0.4594 -0.4077 C 0 0 2 0 0 0 5.2156 1.8692 0.0820 C 0 0 6.6306 2.1985 -0.3836 C 0 0 7.6363 1.2288 0.2202 C 0 0 1 0 0 0 7.6804 1.3833 1.3043 H 0 0 7.2825 -0.2325 -0.0539 C 0 0 8.1210 -1.0741 0.9414 C 0 0 7.7375 -0.6254 -1.4593 C 0 0 8.9362 1.5001 -0.3221 O 0 0 4.8464 0.4745 -1.9306 C 0 0 2.7432 -1.6843 -1.4950 C 0 0 0.0585 1.7627 -0.2237 O 0 0 1.8986 -1.2272 2.2395 C 0 0 -3.0397 -1.2305 0.5879 O 0 0 -4.2246 -1.1034 -0.2007 C 0 0 1 0 0 0 -4.0233 -1.4433 -1.2165 H 0 0 -5.3392 -1.9558 0.4115 C 0 0 1 0 0 0 -5.5130 -1.6432 1.4412 H 0 0 -6.6221 -1.7671 -0.4040 C 0 0 2 0 0 0 -6.4650 -2.1263 -1.4211 H 0 0 -6.9796 -0.2780 -0.4359 C 0 0 1 0 0 0 -7.1873 0.0694 0.5762 H 0 0 -5.8016 0.5094 -1.0155 C 0 0 2 0 0 0 -5.6211 0.1907 -2.0421 H 0 0 -4.6340 0.2655 -0.2285 O 0 0 -6.1276 2.0041 -0.9951 C 0 0 -5.0787 2.7292 -1.6402 O 0 0 -8.1343 -0.0816 -1.2545 O 0 0 -7.6869 -2.5016 0.2033 O 0 0 -4.9558 -3.3322 0.3873 O 0 0 -3.4043 5.0645 1.0193 C 0 0 -3.5981 2.4434 2.9878 H 0 0 -4.9462 3.4805 2.4632 H 0 0 -4.5771 1.9832 1.5744 H 0 0 -1.6049 3.4915 -0.0818 H 0 0 -2.7321 1.1279 1.5914 H 0 0 -0.9849 1.4076 1.3980 H 0 0 -1.1409 1.0215 -1.0092 H 0 0 -2.9136 0.8951 -0.9092 H 0 0 -1.6666 -2.6309 -1.1584 H 0 0 -2.4798 -1.3273 -2.0570 H 0 0 -0.7151 -1.2840 -1.8283 H 0 0 -0.5529 -2.7781 2.1232 H 0 0 -1.1622 -3.0963 0.4753 H 0 0 1.4653 -3.5958 1.2386 H 0 0 0.9864 -3.1971 -0.4414 H 0 0 2.7127 2.1327 -0.2001 H 0 0 2.2245 0.9769 -1.4529 H 0 0 4.2067 -2.1324 1.5845 H 0 0 3.8017 -3.2914 0.2974 H 0 0 6.1658 -2.6637 0.2258 H 0 0 5.3510 -2.0919 -1.2363 H 0 0 5.1695 1.8891 1.1696 H 0 0 4.5160 2.5930 -0.3317 H 0 0 6.8780 3.2159 -0.0413 H 0 0 6.7011 2.1990 -1.4674 H 0 0 7.9195 -2.1333 0.7814 H 0 0 9.1810 -0.8775 0.7804 H 0 0 7.8523 -0.8033 1.9624 H 0 0 7.2252 -0.0042 -2.1940 H 0 0 8.8141 -0.4788 -1.5469 H 0 0 7.4978 -1.6734 -1.6392 H 0 0 9.2356 2.4099 -0.1895 H 0 0 4.9439 -0.5452 -2.3031 H 0 0 3.9171 0.9087 -2.2993 H 0 0 5.6895 1.0709 -2.2793 H 0 0 2.4626 -2.7354 -1.5613 H 0 0 3.6465 -1.5117 -2.0802 H 0 0 1.9341 -1.0669 -1.8851 H 0 0 0.2430 2.7031 -0.0948 H 0 0 2.2470 -0.2045 2.3838 H 0 0 0.9496 -1.3644 2.7578 H 0 0 2.6359 -1.9223 2.6412 H 0 0 -7.0664 2.1785 -1.5207 H 0 0 -6.2210 2.3416 0.0372 H 0 0 -5.2189 3.6857 -1.6642 H 0 0 -8.9203 -0.5527 -0.9455 H 0 0 -7.5275 -3.4538 0.2566 H 0 0 -5.6167 -3.9312 0.7608 H 0 0 -4.0631 5.2285 0.1666 H 0 0 -3.8509 5.5010 1.9127 H 0 0 -2.4395 5.5344 0.8287 H 0 0 1 2 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 3 2 0 2 55 1 0 3 4 1 0 3 59 1 0 4 5 1 0 4 60 1 0 4 61 1 0 5 6 1 0 5 62 1 0 5 63 1 0 6 7 1 0 6 8 1 0 6 38 1 0 7 64 1 0 7 65 1 0 7 66 1 0 8 9 1 0 8 13 1 0 8 10 1 0 10 11 1 0 10 67 1 0 10 68 1 0 11 12 1 0 11 69 1 0 11 70 1 0 12 20 1 0 12 13 1 0 12 37 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 36 1 0 17 18 1 0 17 71 1 0 17 72 1 0 18 19 1 0 18 25 1 0 18 20 1 0 20 21 1 0 20 35 1 0 21 22 1 0 21 73 1 0 21 74 1 0 22 23 1 0 22 75 1 0 22 76 1 0 23 24 1 0 23 30 1 0 23 25 1 0 25 26 1 0 25 34 1 0 26 27 1 0 26 77 1 0 26 78 1 0 27 28 1 0 27 79 1 0 27 80 1 0 28 29 1 0 28 30 1 0 28 33 1 0 30 31 1 0 30 32 1 0 31 81 1 0 31 82 1 0 31 83 1 0 32 84 1 0 32 85 1 0 32 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 37 95 1 0 37 96 1 0 37 97 1 0 38 39 1 0 39 40 1 0 39 49 1 0 39 41 1 0 41 42 1 0 41 43 1 0 41 54 1 0 43 44 1 0 43 45 1 0 43 53 1 0 45 46 1 0 45 47 1 0 45 52 1 0 47 48 1 0 47 49 1 0 47 50 1 0 50 51 1 0 50 98 1 0 50 99 1 0 51100 1 0 52101 1 0 53102 1 0 54103 1 0 55104 1 0 55105 1 0 55106 1 0 M END > Phyto_00407 > Ginsenoside C-K $$$$ Phyto_00408 SciTegic07211614013D 44 47 0 0 0 0 999 V2000 5.2059 0.1800 1.7925 C 0 0 5.2546 -0.2735 0.3321 C 0 0 4.5274 -1.5849 0.1949 C 0 0 3.2196 -1.5987 -0.0568 C 0 0 2.5278 -0.3012 -0.2071 C 0 0 3.3000 0.8461 -0.4259 C 0 0 4.6498 0.7247 -0.4912 O 0 0 2.6776 2.0721 -0.5702 C 0 0 1.2998 2.1565 -0.4964 C 0 0 0.5276 1.0251 -0.2797 C 0 0 1.1338 -0.2103 -0.1362 C 0 0 0.4136 -1.3426 0.0672 O 0 0 -0.9393 -1.2053 0.5036 C 0 0 -1.6385 -0.1863 -0.4054 C 0 0 2 0 0 0 -1.5391 -0.4929 -1.4467 H 0 0 -0.9708 1.1759 -0.2028 C 0 0 -3.0976 -0.0963 -0.0395 C 0 0 -4.0692 -0.3716 -0.9912 C 0 0 -5.4115 -0.2937 -0.6525 C 0 0 -5.7794 0.0697 0.6336 C 0 0 -4.8039 0.3492 1.5805 C 0 0 -3.4670 0.2658 1.2420 C 0 0 -7.0942 0.1528 0.9669 O 0 0 -3.7053 -0.7222 -2.2527 O 0 0 6.7135 -0.4592 -0.0899 C 0 0 5.7398 1.1244 1.8977 H 0 0 4.1679 0.3135 2.0971 H 0 0 5.6754 -0.5750 2.4232 H 0 0 5.0666 -2.5147 0.3004 H 0 0 2.6807 -2.5301 -0.1481 H 0 0 3.2662 2.9614 -0.7406 H 0 0 0.8182 3.1165 -0.6093 H 0 0 -0.9587 -0.8519 1.5345 H 0 0 -1.4472 -2.1674 0.4356 H 0 0 -1.2456 1.5725 0.7747 H 0 0 -1.3065 1.8625 -0.9800 H 0 0 -6.1691 -0.5118 -1.3906 H 0 0 -5.0900 0.6323 2.5826 H 0 0 -2.7094 0.4843 1.9800 H 0 0 -7.4826 1.0263 0.8208 H 0 0 -3.5927 -1.6742 -2.3793 H 0 0 7.1815 -1.2135 0.5426 H 0 0 6.7525 -0.7824 -1.1302 H 0 0 7.2459 0.4859 0.0172 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 7 1 0 2 3 1 0 2 25 1 0 3 4 2 0 3 29 1 0 4 5 1 0 4 30 1 0 5 11 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 8 31 1 0 9 10 1 0 9 32 1 0 10 16 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 16 1 0 14 17 1 0 16 35 1 0 16 36 1 0 17 22 1 0 17 18 2 0 18 19 1 0 18 24 1 0 19 20 2 0 19 37 1 0 20 21 1 0 20 23 1 0 21 22 2 0 21 38 1 0 22 39 1 0 23 40 1 0 24 41 1 0 25 42 1 0 25 43 1 0 25 44 1 0 M END > Phyto_00408 > Glabridin $$$$ Phyto_00409 SciTegic07211614013D 49 50 0 0 0 0 999 V2000 0.6526 5.7388 0.4611 C 0 0 0.2113 5.2269 -0.7447 C 0 0 -0.4466 4.0116 -0.7803 C 0 0 -0.6628 3.3082 0.3898 C 0 0 -0.2261 3.8226 1.5963 C 0 0 0.4352 5.0360 1.6314 C 0 0 -1.3800 1.9834 0.3510 C 0 0 -0.3570 0.8475 0.4147 C 0 0 -1.0628 -0.4740 0.2525 C 0 0 -2.3452 -0.5064 0.0909 N 0 0 -3.0077 -1.7478 -0.0680 O 0 0 -4.4917 -1.6218 -0.3817 S 0 0 -5.0227 -2.9394 -0.3456 O 0 0 -4.9844 -0.5629 0.4278 O 0 0 -4.6089 -1.1505 -1.8241 O 0 0 -0.1405 -1.9751 0.2831 S 0 0 1.5398 -1.3095 0.3808 C 0 0 1 0 0 0 1.5694 -0.5033 1.1137 H 0 0 2.5050 -2.4200 0.8039 C 0 0 1 0 0 0 2.4459 -3.2443 0.0931 H 0 0 3.9322 -1.8644 0.8259 C 0 0 2 0 0 0 4.0040 -1.0731 1.5721 H 0 0 4.2689 -1.2970 -0.5565 C 0 0 1 0 0 0 4.2455 -2.0986 -1.2948 H 0 0 3.2356 -0.2299 -0.9270 C 0 0 2 0 0 0 3.2875 0.5906 -0.2113 H 0 0 1.9277 -0.8050 -0.8987 O 0 0 3.5299 0.2993 -2.3321 C 0 0 2.6378 1.3743 -2.6328 O 0 0 5.5719 -0.7109 -0.5292 O 0 0 4.8484 -2.9125 1.1485 O 0 0 2.1540 -2.8866 2.1082 O 0 0 -2.2668 1.8889 1.4676 O 0 0 1.1670 6.6881 0.4889 H 0 0 0.3809 5.7761 -1.6590 H 0 0 -0.7914 3.6117 -1.7224 H 0 0 -0.3990 3.2751 2.5111 H 0 0 0.7797 5.4362 2.5736 H 0 0 -1.9512 1.9064 -0.5741 H 0 0 0.1529 0.8713 1.3778 H 0 0 0.3726 0.9704 -0.3857 H 0 0 -5.5198 -1.0370 -2.1280 H 0 0 4.5585 0.6572 -2.3775 H 0 0 3.3916 -0.5017 -3.0584 H 0 0 2.7675 1.7593 -3.5104 H 0 0 6.2775 -1.3314 -0.3008 H 0 0 4.6935 -3.3182 2.0125 H 0 0 1.2592 -3.2483 2.1689 H 0 0 -1.8260 1.9497 2.3262 H 0 0 1 6 1 0 1 2 2 0 1 34 1 0 2 3 1 0 2 35 1 0 3 4 2 0 3 36 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 37 1 0 6 38 1 0 7 8 1 0 7 33 1 0 7 39 1 0 8 9 1 0 8 40 1 0 8 41 1 0 9 10 2 0 9 16 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 42 1 0 16 17 1 0 17 18 1 0 17 27 1 0 17 19 1 0 19 20 1 0 19 21 1 0 19 32 1 0 21 22 1 0 21 23 1 0 21 31 1 0 23 24 1 0 23 25 1 0 23 30 1 0 25 26 1 0 25 27 1 0 25 28 1 0 28 29 1 0 28 43 1 0 28 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 32 48 1 0 33 49 1 0 M END > Phyto_00409 > Glucobarbarin $$$$ Phyto_00410 SciTegic07211614013D 51 51 0 0 0 0 999 V2000 -9.1643 1.0518 0.6962 C 0 0 -7.4817 1.3423 1.3084 S 0 0 -6.4430 0.7426 -0.0525 C 0 0 -4.9685 0.9211 0.3143 C 0 0 -4.0924 0.4153 -0.8335 C 0 0 -2.6179 0.5939 -0.4667 C 0 0 -1.7418 0.0880 -1.6145 C 0 0 -0.2926 0.1515 -1.2061 C 0 0 0.3326 -0.9295 -0.8712 N 0 0 -0.3076 -2.1860 -0.9986 O 0 0 0.5519 -3.3654 -0.5662 S 0 0 -0.1563 -4.5379 -0.9442 O 0 0 1.8735 -3.0806 -1.0039 O 0 0 0.5924 -3.3594 0.9552 O 0 0 0.5497 1.6990 -1.1850 S 0 0 2.1873 1.1580 -0.6358 C 0 0 1 0 0 0 2.5553 0.3783 -1.3026 H 0 0 3.1519 2.3466 -0.6587 C 0 0 1 0 0 0 2.7640 3.1428 -0.0234 H 0 0 4.5190 1.8948 -0.1358 C 0 0 2 0 0 0 4.9296 1.1334 -0.7989 H 0 0 4.3483 1.3117 1.2704 C 0 0 1 0 0 0 3.9845 2.0871 1.9445 H 0 0 3.3374 0.1631 1.2188 C 0 0 2 0 0 0 3.7204 -0.6298 0.5763 H 0 0 2.0980 0.6442 0.6947 O 0 0 3.1161 -0.3856 2.6297 C 0 0 2.2625 -1.5300 2.5673 O 0 0 5.6055 0.8206 1.7396 O 0 0 5.4057 3.0143 -0.0864 O 0 0 3.2876 2.8258 -1.9981 O 0 0 -9.3017 -0.0118 0.5017 H 0 0 -9.8852 1.3804 1.4449 H 0 0 -9.3173 1.6125 -0.2260 H 0 0 -6.6641 1.3110 -0.9560 H 0 0 -6.6485 -0.3134 -0.2282 H 0 0 -4.7474 0.3528 1.2178 H 0 0 -4.7631 1.9771 0.4900 H 0 0 -4.3135 0.9837 -1.7370 H 0 0 -4.2978 -0.6407 -1.0092 H 0 0 -2.3968 0.0255 0.4368 H 0 0 -2.4125 1.6498 -0.2910 H 0 0 -1.8992 0.7124 -2.4940 H 0 0 -2.0086 -0.9427 -1.8482 H 0 0 1.1178 -4.0756 1.3375 H 0 0 2.6510 0.3813 3.2490 H 0 0 4.0748 -0.6707 3.0632 H 0 0 2.0786 -1.9309 3.4279 H 0 0 6.2949 1.4963 1.7975 H 0 0 5.5542 3.4365 -0.9436 H 0 0 2.4578 3.1246 -2.3948 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 3 4 1 0 3 35 1 0 3 36 1 0 4 5 1 0 4 37 1 0 4 38 1 0 5 6 1 0 5 39 1 0 5 40 1 0 6 7 1 0 6 41 1 0 6 42 1 0 7 8 1 0 7 43 1 0 7 44 1 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 45 1 0 15 16 1 0 16 17 1 0 16 26 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 31 1 0 20 21 1 0 20 22 1 0 20 30 1 0 22 23 1 0 22 24 1 0 22 29 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 1 0 27 46 1 0 27 47 1 0 28 48 1 0 29 49 1 0 30 50 1 0 31 51 1 0 M END > Phyto_00410 > Glucoberteroin $$$$ Phyto_00411 SciTegic07211614013D 44 44 0 0 0 0 999 V2000 5.9575 3.5479 -1.5726 C 0 0 5.4078 2.3599 -1.5238 C 0 0 4.8655 1.8335 -0.2200 C 0 0 3.4001 1.4328 -0.4018 C 0 0 2.8495 0.8983 0.9219 C 0 0 1.3764 0.6160 0.7757 C 0 0 0.9610 -0.6019 0.6496 N 0 0 1.8751 -1.6772 0.7648 O 0 0 1.2406 -3.0500 0.5932 S 0 0 2.2034 -4.0218 1.0879 O 0 0 0.0157 -3.0470 1.3778 O 0 0 0.9782 -3.2162 -0.8279 O 0 5 0.2202 1.9456 0.7768 S 0 0 -1.3227 1.0205 0.5768 C 0 0 1 0 0 0 -1.3992 0.2673 1.3610 H 0 0 -2.5104 1.9815 0.6743 C 0 0 1 0 0 0 -2.4133 2.7587 -0.0837 H 0 0 -3.8085 1.2015 0.4442 C 0 0 2 0 0 0 -3.9307 0.4569 1.2308 H 0 0 -3.7367 0.5022 -0.9167 C 0 0 1 0 0 0 -3.6643 1.2495 -1.7069 H 0 0 -2.5016 -0.4016 -0.9527 C 0 0 2 0 0 0 -2.5937 -1.1737 -0.1888 H 0 0 -1.3327 0.3810 -0.7011 O 0 0 -2.3895 -1.0578 -2.3303 C 0 0 -1.3058 -1.9892 -2.3275 O 0 0 -4.9119 -0.2872 -1.1106 O 0 0 -4.9174 2.1027 0.4626 O 0 0 -2.5360 2.5790 1.9721 O 0 0 6.3461 3.9252 -2.5069 H 0 0 6.0220 4.1502 -0.6784 H 0 0 5.3432 1.7576 -2.4180 H 0 0 4.9382 2.6084 0.5431 H 0 0 5.4444 0.9633 0.0894 H 0 0 2.8212 2.3029 -0.7113 H 0 0 3.3273 0.6579 -1.1649 H 0 0 3.3711 -0.0211 1.1875 H 0 0 3.0011 1.6413 1.7049 H 0 0 -3.3177 -1.5810 -2.5602 H 0 0 -2.2080 -0.2916 -3.0840 H 0 0 -1.1757 -2.4439 -3.1710 H 0 0 -5.7343 0.2212 -1.0946 H 0 0 -5.0186 2.5848 1.2948 H 0 0 -1.7411 3.0858 2.1875 H 0 0 1 2 2 0 1 30 1 0 1 31 1 0 2 3 1 0 2 32 1 0 3 4 1 0 3 33 1 0 3 34 1 0 4 5 1 0 4 35 1 0 4 36 1 0 5 6 1 0 5 37 1 0 5 38 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 14 1 0 14 15 1 0 14 24 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 29 1 0 18 19 1 0 18 20 1 0 18 28 1 0 20 21 1 0 20 22 1 0 20 27 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 25 39 1 0 25 40 1 0 26 41 1 0 27 42 1 0 28 43 1 0 29 44 1 0 M CHG 1 12 -1 M END > Phyto_00411 > Glucobrassicanapin $$$$ Phyto_00412 SciTegic07211614013D 49 51 0 0 0 0 999 V2000 -0.4096 -4.9043 0.1007 O 0 0 -0.9656 -3.6202 0.3484 S 0 0 0.1852 -2.7341 0.8035 O 0 0 -0.1081 -1.3491 0.7749 N 0 0 0.7879 -0.4909 1.1384 C 0 0 0.3781 1.2195 1.2439 S 0 0 -1.3608 1.1574 0.7455 C 0 0 1 0 0 0 -1.8973 0.4562 1.3847 H 0 0 -1.9812 2.5503 0.8823 C 0 0 2 0 0 0 -1.4193 3.2604 0.2756 H 0 0 -1.9437 2.9574 2.2515 O 0 0 -3.4350 2.5026 0.4021 C 0 0 1 0 0 0 -4.0080 1.8302 1.0405 H 0 0 -3.9999 3.8140 0.4572 O 0 0 -3.4678 1.9907 -1.0413 C 0 0 2 0 0 0 -2.9367 2.6894 -1.6877 H 0 0 -4.8242 1.8732 -1.4755 O 0 0 -2.7900 0.6194 -1.1037 C 0 0 1 0 0 0 -3.3453 -0.0889 -0.4889 H 0 0 -2.7653 0.1280 -2.5524 C 0 0 -2.2390 -1.1998 -2.5961 O 0 0 -1.4518 0.7283 -0.6145 O 0 0 2.1829 -0.9534 1.4719 C 0 0 3.1075 -0.6266 0.3277 C 0 0 3.4580 -1.4473 -0.6751 C 0 0 4.3128 -0.8034 -1.5278 N 0 0 4.5390 0.4800 -1.0833 C 0 0 5.3058 1.5375 -1.5606 C 0 0 5.3273 2.7319 -0.8739 C 0 0 4.5906 2.8917 0.2914 C 0 0 3.8306 1.8657 0.7785 C 0 0 3.7893 0.6490 0.0954 C 0 0 -1.9067 -3.7807 1.5337 O 0 0 -1.6785 -2.8796 -0.6326 O 0 0 -1.0523 3.0048 2.6235 H 0 0 -4.0051 4.2032 1.3424 H 0 0 -5.3166 2.7053 -1.4571 H 0 0 -3.7785 0.1306 -2.9543 H 0 0 -2.1360 0.7881 -3.1493 H 0 0 -2.1940 -1.5760 -3.4858 H 0 0 2.5276 -0.4473 2.3736 H 0 0 2.1783 -2.0305 1.6391 H 0 0 3.1158 -2.4649 -0.7917 H 0 0 4.7015 -1.1931 -2.3266 H 0 0 5.8823 1.4231 -2.4667 H 0 0 5.9237 3.5518 -1.2460 H 0 0 4.6184 3.8344 0.8177 H 0 0 3.2602 1.9972 1.6861 H 0 0 -1.5271 -4.2747 2.2733 H 0 0 1 2 2 0 2 3 1 0 2 33 1 0 2 34 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 23 1 0 6 7 1 0 7 8 1 0 7 22 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 11 35 1 0 12 13 1 0 12 14 1 0 12 15 1 0 14 36 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 37 1 0 18 19 1 0 18 20 1 0 18 22 1 0 20 21 1 0 20 38 1 0 20 39 1 0 21 40 1 0 23 24 1 0 23 41 1 0 23 42 1 0 24 32 1 0 24 25 2 0 25 26 1 0 25 43 1 0 26 27 1 0 26 44 1 0 27 32 1 0 27 28 2 0 28 29 1 0 28 45 1 0 29 30 2 0 29 46 1 0 30 31 1 0 30 47 1 0 31 32 2 0 31 48 1 0 33 49 1 0 M END > Phyto_00412 > Glucobrassicin $$$$ Phyto_00413 SciTegic07211614013D 46 46 0 0 0 0 999 V2000 7.0244 -1.2103 0.0639 C 0 0 5.3393 -1.2220 0.7353 S 0 0 5.2639 -0.2682 1.7859 O 0 0 4.9636 -2.5682 0.9922 O 0 0 4.3712 -0.6102 -0.6714 C 0 0 2.8920 -0.5504 -0.2851 C 0 0 2.0754 -0.0343 -1.4716 C 0 0 0.6080 -0.0882 -1.1329 C 0 0 -0.0250 0.9967 -0.8261 N 0 0 0.6293 2.2489 -0.9204 O 0 0 -0.2415 3.4336 -0.5272 S 0 0 0.4312 4.6282 -1.0133 O 0 0 -1.5328 3.2356 -1.1670 O 0 0 -0.3428 3.4163 0.9238 O 0 5 -0.2453 -1.6297 -1.1551 S 0 0 -1.9034 -1.0780 -0.6835 C 0 0 1 0 0 0 -2.2331 -0.2939 -1.3652 H 0 0 -2.8744 -2.2593 -0.7561 C 0 0 1 0 0 0 -2.5232 -3.0600 -0.1053 H 0 0 -4.2617 -1.7987 -0.2982 C 0 0 2 0 0 0 -4.6344 -1.0326 -0.9781 H 0 0 -4.1545 -1.2204 1.1162 C 0 0 1 0 0 0 -3.8291 -2.0002 1.8048 H 0 0 -3.1340 -0.0792 1.1165 C 0 0 2 0 0 0 -3.4800 0.7180 0.4587 H 0 0 -1.8744 -0.5682 0.6512 O 0 0 -2.9767 0.4643 2.5380 C 0 0 -2.1139 1.6032 2.5198 O 0 0 -5.4292 -0.7213 1.5259 O 0 0 -5.1579 -2.9118 -0.2947 O 0 0 -2.9490 -2.7341 -2.1019 O 0 0 7.2915 -0.1952 -0.2298 H 0 0 7.7209 -1.5637 0.8243 H 0 0 7.0734 -1.8651 -0.8061 H 0 0 4.4982 -1.2826 -1.5198 H 0 0 4.7162 0.3873 -0.9436 H 0 0 2.5469 -1.5479 -0.0130 H 0 0 2.7649 0.1221 0.5633 H 0 0 2.3606 0.9951 -1.6887 H 0 0 2.2699 -0.6571 -2.3448 H 0 0 -3.9531 0.7543 2.9262 H 0 0 -2.5465 -0.3073 3.1765 H 0 0 -1.9687 2.0006 3.3893 H 0 0 -6.1265 -1.3910 1.5441 H 0 0 -5.2680 -3.3307 -1.1592 H 0 0 -2.1034 -3.0381 -2.4591 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 5 35 1 0 5 36 1 0 6 7 1 0 6 37 1 0 6 38 1 0 7 8 1 0 7 39 1 0 7 40 1 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 15 16 1 0 16 17 1 0 16 26 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 31 1 0 20 21 1 0 20 22 1 0 20 30 1 0 22 23 1 0 22 24 1 0 22 29 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 1 0 27 41 1 0 27 42 1 0 28 43 1 0 29 44 1 0 30 45 1 0 31 46 1 0 M CHG 1 14 -1 M END > Phyto_00413 > Glucocheirolin $$$$ Phyto_00414 SciTegic07211614013D 48 48 0 0 0 0 999 V2000 -7.7195 1.8059 1.9395 C 0 0 -6.9789 1.1831 0.4051 S 0 0 -5.1994 1.2701 0.7463 C 0 0 -4.4214 0.7703 -0.4727 C 0 0 -2.9205 0.8437 -0.1849 C 0 0 -2.1425 0.3439 -1.4039 C 0 0 -0.6717 0.3021 -1.0784 C 0 0 -0.0964 -0.8290 -0.8302 N 0 0 -0.8188 -2.0380 -0.9770 O 0 0 -0.0108 -3.2855 -0.6497 S 0 0 -0.8096 -4.3945 -1.0385 O 0 0 1.2994 -3.0579 -1.1505 O 0 0 0.1146 -3.3565 0.8655 O 0 0 0.2641 1.7944 -1.0362 S 0 0 1.8934 1.1318 -0.6088 C 0 0 1 0 0 0 2.1745 0.3647 -1.3304 H 0 0 2.9268 2.2610 -0.6354 C 0 0 1 0 0 0 2.6249 3.0474 0.0564 H 0 0 4.2904 1.7046 -0.2144 C 0 0 2 0 0 0 4.6170 0.9534 -0.9335 H 0 0 4.1630 1.0657 1.1719 C 0 0 1 0 0 0 3.8861 1.8279 1.9002 H 0 0 3.0819 -0.0173 1.1287 C 0 0 2 0 0 0 3.3787 -0.7996 0.4301 H 0 0 1.8472 0.5609 0.7004 O 0 0 2.9064 -0.6192 2.5243 C 0 0 1.9826 -1.7076 2.4610 O 0 0 5.4115 0.4795 1.5455 O 0 0 5.2455 2.7665 -0.1654 O 0 0 3.0165 2.7952 -1.9577 O 0 0 -8.8056 1.7986 1.8477 H 0 0 -7.4209 1.1686 2.7718 H 0 0 -7.3771 2.8246 2.1208 H 0 0 -4.9639 0.6462 1.6085 H 0 0 -4.9200 2.3023 0.9575 H 0 0 -4.6570 1.3942 -1.3349 H 0 0 -4.7009 -0.2619 -0.6839 H 0 0 -2.6850 0.2198 0.6773 H 0 0 -2.6411 1.8759 0.0263 H 0 0 -2.3098 1.0187 -2.2434 H 0 0 -2.4848 -0.6566 -1.6681 H 0 0 0.6155 -4.1201 1.1834 H 0 0 2.5240 0.1430 3.2032 H 0 0 3.8686 -0.9799 2.8880 H 0 0 1.8229 -2.1379 3.3122 H 0 0 6.1434 1.1097 1.5929 H 0 0 5.3768 3.2167 -1.0111 H 0 0 2.1871 3.1656 -2.2894 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 3 1 0 3 4 1 0 3 34 1 0 3 35 1 0 4 5 1 0 4 36 1 0 4 37 1 0 5 6 1 0 5 38 1 0 5 39 1 0 6 7 1 0 6 40 1 0 6 41 1 0 7 8 2 0 7 14 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 42 1 0 14 15 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 30 1 0 19 20 1 0 19 21 1 0 19 29 1 0 21 22 1 0 21 23 1 0 21 28 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 26 43 1 0 26 44 1 0 27 45 1 0 28 46 1 0 29 47 1 0 30 48 1 0 M END > Phyto_00414 > Glucoerucin $$$$ Phyto_00415 SciTegic07211614013D 39 40 0 0 0 0 999 V2000 -3.0897 -1.1811 -0.6189 C 0 0 -2.1770 -0.1847 -0.2619 C 0 0 -2.6306 0.9902 0.3442 C 0 0 -3.9809 1.1681 0.5793 C 0 0 -4.8879 0.1736 0.2226 C 0 0 -4.4382 -1.0001 -0.3766 C 0 0 -5.3269 -1.9696 -0.7233 O 0 0 -6.2143 0.3487 0.4601 O 0 0 -4.4235 2.3132 1.1644 O 0 0 -0.7373 -0.3752 -0.5187 C 0 0 -0.3436 -1.3991 -1.0411 O 0 0 0.1410 0.5887 -0.1790 O 0 0 1.5415 0.3356 -0.4669 C 0 0 1 0 0 0 1.6581 0.0980 -1.5243 H 0 0 2.3653 1.5811 -0.1296 C 0 0 1 0 0 0 2.2171 1.8431 0.9180 H 0 0 3.8476 1.2863 -0.3788 C 0 0 2 0 0 0 4.0041 1.0727 -1.4362 H 0 0 4.2626 0.0711 0.4563 C 0 0 1 0 0 0 4.1527 0.3026 1.5158 H 0 0 3.3655 -1.1161 0.0964 C 0 0 2 0 0 0 3.5063 -1.3729 -0.9535 H 0 0 1.9989 -0.7645 0.3222 O 0 0 3.7342 -2.3173 0.9693 C 0 0 2.9785 -3.4572 0.5549 O 0 0 5.6249 -0.2577 0.1769 O 0 0 4.6310 2.4187 0.0029 O 0 0 1.9476 2.6685 -0.9574 O 0 0 -2.7414 -2.0918 -1.0833 H 0 0 -1.9270 1.7600 0.6248 H 0 0 -5.4905 -2.6204 -0.0271 H 0 0 -6.5046 0.0288 1.3252 H 0 0 -4.4582 2.2736 2.1300 H 0 0 4.7983 -2.5294 0.8649 H 0 0 3.5093 -2.0917 2.0117 H 0 0 3.1615 -4.2574 1.0660 H 0 0 6.2499 0.4524 0.3771 H 0 0 4.4161 3.2272 -0.4821 H 0 0 1.0161 2.9064 -0.8539 H 0 0 1 6 1 0 1 2 2 0 1 29 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 30 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 7 31 1 0 8 32 1 0 9 33 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 23 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 28 1 0 17 18 1 0 17 19 1 0 17 27 1 0 19 20 1 0 19 21 1 0 19 26 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 24 34 1 0 24 35 1 0 25 36 1 0 26 37 1 0 27 38 1 0 28 39 1 0 M END > Phyto_00415 > beta-Glucogallin $$$$ Phyto_00416 SciTegic07211614013D 46 46 0 0 0 0 999 V2000 -7.1947 1.1251 0.5541 C 0 0 -5.4576 1.3008 1.0463 S 0 0 -5.1589 2.6755 1.2468 O 0 0 -4.5581 0.6923 -0.4067 C 0 0 -3.0527 0.7764 -0.1467 C 0 0 -2.2941 0.2631 -1.3723 C 0 0 -0.8175 0.2323 -1.0725 C 0 0 -0.2327 -0.8925 -0.8188 N 0 0 -0.9518 -2.1067 -0.9359 O 0 0 -0.1323 -3.3459 -0.6057 S 0 0 -0.9327 -4.4638 -0.9649 O 0 0 1.1677 -3.1195 -1.1328 O 0 0 0.0202 -3.3951 0.9078 O 0 0 0.1119 1.7293 -1.0677 S 0 0 1.7515 1.0800 -0.6602 C 0 0 1 0 0 0 2.0239 0.3047 -1.3763 H 0 0 2.7787 2.2135 -0.7194 C 0 0 1 0 0 0 2.4851 3.0075 -0.0327 H 0 0 4.1522 1.6691 -0.3150 C 0 0 2 0 0 0 4.4684 0.9097 -1.0302 H 0 0 4.0520 1.0478 1.0815 C 0 0 1 0 0 0 3.7840 1.8182 1.8045 H 0 0 2.9756 -0.0408 1.0712 C 0 0 2 0 0 0 3.2640 -0.8308 0.3777 H 0 0 1.7308 0.5260 0.6570 O 0 0 2.8274 -0.6251 2.4774 C 0 0 1.9070 -1.7177 2.4446 O 0 0 5.3100 0.4721 1.4394 O 0 0 5.1032 2.7356 -0.2985 O 0 0 2.8429 2.7308 -2.0499 O 0 0 -7.4070 0.0780 0.3381 H 0 0 -7.8383 1.4667 1.3647 H 0 0 -7.3824 1.7250 -0.3364 H 0 0 -4.8119 1.3031 -1.2731 H 0 0 -4.8364 -0.3440 -0.5986 H 0 0 -2.7990 0.1656 0.7197 H 0 0 -2.7744 1.8126 0.0452 H 0 0 -2.4794 0.9254 -2.2179 H 0 0 -2.6363 -0.7425 -1.6165 H 0 0 0.5302 -4.1520 1.2274 H 0 0 2.4540 0.1443 3.1531 H 0 0 3.7973 -0.9775 2.8285 H 0 0 1.7640 -2.1375 3.3039 H 0 0 6.0395 1.1063 1.4658 H 0 0 5.2123 3.1785 -1.1512 H 0 0 2.0049 3.0886 -2.3737 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 34 1 0 4 35 1 0 5 6 1 0 5 36 1 0 5 37 1 0 6 7 1 0 6 38 1 0 6 39 1 0 7 8 2 0 7 14 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 40 1 0 14 15 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 30 1 0 19 20 1 0 19 21 1 0 19 29 1 0 21 22 1 0 21 23 1 0 21 28 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 26 41 1 0 26 42 1 0 27 43 1 0 28 44 1 0 29 45 1 0 30 46 1 0 M END > Phyto_00416 > Glucoiberin $$$$ Phyto_00417 SciTegic07211614013D 41 41 0 0 0 0 999 V2000 -5.3113 2.4511 1.8702 C 0 0 -4.4354 2.9440 1.0300 C 0 0 -3.0349 2.3890 0.9895 C 0 0 -2.7022 1.9478 -0.4373 C 0 0 -1.3499 1.2831 -0.4551 C 0 0 -1.2635 -0.0045 -0.5354 N 0 0 -2.4319 -0.7822 -0.7226 O 0 0 -2.1730 -2.2801 -0.7981 S 0 0 -3.3782 -2.8872 -1.3412 O 0 0 -1.0265 -2.4640 -1.6744 O 0 0 -1.9002 -2.7276 0.5589 O 0 5 0.1135 2.2604 -0.3664 S 0 0 1.3668 0.9560 -0.4266 C 0 0 1 0 0 0 1.2089 0.3408 -1.3125 H 0 0 2.7597 1.5886 -0.4858 C 0 0 1 0 0 0 2.9028 2.2359 0.3794 H 0 0 3.8164 0.4797 -0.4758 C 0 0 2 0 0 0 3.7048 -0.1384 -1.3666 H 0 0 3.6227 -0.3838 0.7745 C 0 0 1 0 0 0 3.7832 0.2237 1.6652 H 0 0 2.1965 -0.9402 0.7850 C 0 0 2 0 0 0 2.0495 -1.5803 -0.0849 H 0 0 1.2641 0.1420 0.7434 O 0 0 1.9760 -1.7549 2.0611 C 0 0 0.6863 -2.3687 2.0175 O 0 0 4.5569 -1.4649 0.7577 O 0 0 5.1209 1.0627 -0.4588 O 0 0 2.8848 2.3567 -1.6843 O 0 0 -6.3150 2.8489 1.8992 H 0 0 -5.0298 1.6470 2.5338 H 0 0 -4.7170 3.7482 0.3663 H 0 0 -2.9639 1.5329 1.6604 H 0 0 -2.3301 3.1579 1.3057 H 0 0 -2.6877 2.8186 -1.0927 H 0 0 -3.4579 1.2436 -0.7853 H 0 0 2.0358 -1.0963 2.9276 H 0 0 2.7429 -2.5258 2.1371 H 0 0 0.4782 -2.9025 2.7965 H 0 0 5.4825 -1.1849 0.7503 H 0 0 5.3089 1.6282 -1.2203 H 0 0 2.2421 3.0752 -1.7598 H 0 0 1 2 2 0 1 29 1 0 1 30 1 0 2 3 1 0 2 31 1 0 3 4 1 0 3 32 1 0 3 33 1 0 4 5 1 0 4 34 1 0 4 35 1 0 5 6 2 0 5 12 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 12 13 1 0 13 14 1 0 13 23 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 28 1 0 17 18 1 0 17 19 1 0 17 27 1 0 19 20 1 0 19 21 1 0 19 26 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 24 36 1 0 24 37 1 0 25 38 1 0 26 39 1 0 27 40 1 0 28 41 1 0 M CHG 1 11 -1 M END > Phyto_00417 > Gluconapin $$$$ Phyto_00418 SciTegic07211614013D 48 49 0 0 0 0 999 V2000 -7.1327 -1.3254 -0.5015 C 0 0 -6.5372 -0.1089 -0.7777 C 0 0 -5.1595 -0.0113 -0.8362 C 0 0 -4.3774 -1.1301 -0.6185 C 0 0 -4.9731 -2.3477 -0.3474 C 0 0 -6.3506 -2.4443 -0.2838 C 0 0 -2.8756 -1.0237 -0.6827 C 0 0 -2.3284 -0.6861 0.7056 C 0 0 -0.8314 -0.5292 0.6310 C 0 0 -0.3034 0.6509 0.6473 N 0 0 -1.1202 1.7891 0.8532 O 0 0 -0.3586 3.1069 0.8467 S 0 0 -1.2806 4.1052 1.2619 O 0 0 0.8732 2.8618 1.5114 O 0 0 -0.0107 3.4190 -0.6018 O 0 0 0.1994 -1.9541 0.5217 S 0 0 1.8257 -1.1618 0.4642 C 0 0 1 0 0 0 1.9406 -0.5047 1.3262 H 0 0 2.9175 -2.2347 0.4910 C 0 0 1 0 0 0 2.7783 -2.9170 -0.3475 H 0 0 4.2883 -1.5599 0.3814 C 0 0 2 0 0 0 4.4478 -0.9158 1.2461 H 0 0 4.3305 -0.7194 -0.8985 C 0 0 1 0 0 0 4.2205 -1.3705 -1.7657 H 0 0 3.1842 0.2949 -0.8716 C 0 0 2 0 0 0 3.3171 0.9714 -0.0273 H 0 0 1.9409 -0.3967 -0.7373 O 0 0 3.1830 1.0983 -2.1737 C 0 0 2.1884 2.1217 -2.1011 O 0 0 5.5792 -0.0287 -0.9752 O 0 0 5.3099 -2.5580 0.3338 O 0 0 2.8408 -2.9636 1.7177 O 0 0 -8.2091 -1.4018 -0.4561 H 0 0 -7.1482 0.7651 -0.9482 H 0 0 -4.6943 0.9391 -1.0524 H 0 0 -4.3622 -3.2228 -0.1817 H 0 0 -6.8159 -3.3948 -0.0683 H 0 0 -2.5967 -0.2375 -1.3843 H 0 0 -2.4580 -1.9736 -1.0167 H 0 0 -2.5754 -1.4901 1.3989 H 0 0 -2.7743 0.2450 1.0553 H 0 0 0.4794 4.2442 -0.7195 H 0 0 4.1625 1.5533 -2.3208 H 0 0 2.9614 0.4349 -3.0097 H 0 0 2.1313 2.6717 -2.8945 H 0 0 6.3506 -0.6115 -0.9916 H 0 0 5.3362 -3.1313 1.1120 H 0 0 1.9959 -3.4134 1.8557 H 0 0 1 6 1 0 1 2 2 0 1 33 1 0 2 3 1 0 2 34 1 0 3 4 2 0 3 35 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 36 1 0 6 37 1 0 7 8 1 0 7 38 1 0 7 39 1 0 8 9 1 0 8 40 1 0 8 41 1 0 9 10 2 0 9 16 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 42 1 0 16 17 1 0 17 18 1 0 17 27 1 0 17 19 1 0 19 20 1 0 19 21 1 0 19 32 1 0 21 22 1 0 21 23 1 0 21 31 1 0 23 24 1 0 23 25 1 0 23 30 1 0 25 26 1 0 25 27 1 0 25 28 1 0 28 29 1 0 28 43 1 0 28 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 32 48 1 0 M END > Phyto_00418 > Gluconasturtiin $$$$ Phyto_00419 SciTegic07211614013D 48 48 0 0 0 0 999 V2000 7.4518 -1.8818 1.8660 C 0 0 6.7057 -1.2215 0.3501 S 0 0 7.0906 0.1364 0.1853 O 0 0 4.9277 -1.3079 0.6992 C 0 0 4.1453 -0.7775 -0.5039 C 0 0 2.6457 -0.8503 -0.2094 C 0 0 1.8633 -0.3199 -1.4125 C 0 0 0.3945 -0.2786 -1.0779 C 0 0 -0.1743 0.8493 -0.8024 N 0 0 0.5546 2.0575 -0.9209 O 0 0 -0.2463 3.3013 -0.5634 S 0 0 0.5003 4.4415 -1.0721 O 0 0 -1.5426 3.1655 -1.2091 O 0 0 -0.3586 3.3254 0.8868 O 0 5 -0.5493 -1.7665 -1.0694 S 0 0 -2.1725 -1.1065 -0.6160 C 0 0 1 0 0 0 -2.4533 -0.3194 -1.3158 H 0 0 -3.2122 -2.2291 -0.6662 C 0 0 1 0 0 0 -2.9110 -3.0348 0.0032 H 0 0 -4.5705 -1.6766 -0.2234 C 0 0 2 0 0 0 -4.8953 -0.9047 -0.9212 H 0 0 -4.4321 -1.0747 1.1784 C 0 0 1 0 0 0 -4.1555 -1.8571 1.8850 H 0 0 -3.3453 0.0033 1.1574 C 0 0 2 0 0 0 -3.6416 0.8051 0.4811 H 0 0 -2.1161 -0.5702 0.7074 O 0 0 -3.1590 0.5676 2.5672 C 0 0 -2.2296 1.6523 2.5272 O 0 0 -5.6757 -0.4914 1.5725 O 0 0 -5.5317 -2.7338 -0.1988 O 0 0 -3.3120 -2.7281 -2.0015 O 0 0 7.1055 -2.9028 2.0265 H 0 0 8.5374 -1.8775 1.7683 H 0 0 7.1608 -1.2619 2.7140 H 0 0 4.6998 -0.7024 1.5764 H 0 0 4.6445 -2.3433 0.8889 H 0 0 4.3732 -1.3830 -1.3811 H 0 0 4.4284 0.2579 -0.6936 H 0 0 2.4178 -0.2448 0.6678 H 0 0 2.3626 -1.8857 -0.0197 H 0 0 2.0229 -0.9765 -2.2678 H 0 0 2.2088 0.6847 -1.6562 H 0 0 -4.1172 0.9239 2.9455 H 0 0 -2.7772 -0.2140 3.2240 H 0 0 -2.0629 2.0594 3.3884 H 0 0 -6.4118 -1.1177 1.6028 H 0 0 -5.6647 -3.1643 -1.0544 H 0 0 -2.4853 -3.0898 -2.3491 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 35 1 0 4 36 1 0 5 6 1 0 5 37 1 0 5 38 1 0 6 7 1 0 6 39 1 0 6 40 1 0 7 8 1 0 7 41 1 0 7 42 1 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 15 16 1 0 16 17 1 0 16 26 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 31 1 0 20 21 1 0 20 22 1 0 20 30 1 0 22 23 1 0 22 24 1 0 22 29 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 1 0 27 43 1 0 27 44 1 0 28 45 1 0 29 46 1 0 30 47 1 0 31 48 1 0 M CHG 1 14 -1 M END > Phyto_00419 > Glucoraphanin $$$$ Phyto_00420 SciTegic07211614013D 60 63 0 0 0 0 999 V2000 8.3279 -1.4700 0.3809 C 0 0 6.9979 -0.8206 0.0974 C 0 0 6.9607 0.2267 -0.7442 C 0 0 5.7174 0.8559 -1.0268 C 0 0 4.5220 0.3103 -0.3658 C 0 0 3.2515 0.8611 -0.5768 C 0 0 3.0947 1.9225 -1.4076 O 0 0 3.1994 3.2233 -0.8252 C 0 0 2.1617 0.3141 0.0661 C 0 0 2.3037 -0.7802 0.9161 C 0 0 1.0996 -1.1664 1.4263 O 0 0 0.1601 -0.0874 1.2879 C 0 0 2 0 0 0 0.1721 0.5506 2.1716 H 0 0 -1.2487 -0.6254 1.0295 C 0 0 -1.7185 -1.4287 2.2439 C 0 0 -2.1423 0.4672 0.8064 O 0 0 -3.5082 0.0780 0.6489 C 0 0 1 0 0 0 -3.7745 -0.6371 1.4272 H 0 0 -4.4071 1.3123 0.7604 C 0 0 2 0 0 0 -4.1147 2.0450 0.0082 H 0 0 -4.2735 1.8841 2.0631 O 0 0 -5.8633 0.8962 0.5308 C 0 0 1 0 0 0 -6.1729 0.2017 1.3118 H 0 0 -6.7014 2.0532 0.5603 O 0 0 -5.9786 0.2146 -0.8361 C 0 0 2 0 0 0 -5.7180 0.9252 -1.6205 H 0 0 -7.3185 -0.2426 -1.0302 O 0 0 -5.0190 -0.9772 -0.8860 C 0 0 1 0 0 0 -5.3052 -1.7062 -0.1279 H 0 0 -5.0844 -1.6273 -2.2695 C 0 0 -4.2781 -2.8071 -2.2799 O 0 0 -3.6869 -0.5254 -0.6341 O 0 0 -1.2309 -1.5299 -0.2044 C 0 0 0.6894 0.6781 0.0522 C 0 0 3.5677 -1.3250 1.1283 C 0 0 4.6769 -0.7904 0.4960 C 0 0 5.9062 -1.3117 0.6943 O 0 0 5.6450 1.8079 -1.7859 O 0 0 8.7927 -0.9862 1.2400 H 0 0 8.1770 -2.5276 0.5973 H 0 0 8.9759 -1.3660 -0.4893 H 0 0 7.8693 0.5878 -1.2030 H 0 0 2.4368 3.3390 -0.0551 H 0 0 4.1869 3.3434 -0.3797 H 0 0 3.0544 3.9795 -1.5967 H 0 0 -2.7222 -1.8120 2.0599 H 0 0 -1.0369 -2.2621 2.4141 H 0 0 -1.7312 -0.7843 3.1230 H 0 0 -3.3750 2.1708 2.2766 H 0 0 -6.6775 2.5349 1.3985 H 0 0 -7.9815 0.4609 -1.0058 H 0 0 -6.1169 -1.8908 -2.4987 H 0 0 -4.7134 -0.9270 -3.0178 H 0 0 -4.2724 -3.2720 -3.1278 H 0 0 -1.0264 -0.9303 -1.0914 H 0 0 -0.4539 -2.2857 -0.0897 H 0 0 -2.1996 -2.0180 -0.3111 H 0 0 0.2092 0.3247 -0.8602 H 0 0 0.5527 1.7529 0.1717 H 0 0 3.6832 -2.1704 1.7903 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 37 1 0 2 3 2 0 3 4 1 0 3 42 1 0 4 5 1 0 4 38 2 0 5 36 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 1 0 8 43 1 0 8 44 1 0 8 45 1 0 9 34 1 0 9 10 2 0 10 11 1 0 10 35 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 34 1 0 14 15 1 0 14 16 1 0 14 33 1 0 15 46 1 0 15 47 1 0 15 48 1 0 16 17 1 0 17 18 1 0 17 32 1 0 17 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 21 49 1 0 22 23 1 0 22 24 1 0 22 25 1 0 24 50 1 0 25 26 1 0 25 27 1 0 25 28 1 0 27 51 1 0 28 29 1 0 28 30 1 0 28 32 1 0 30 31 1 0 30 52 1 0 30 53 1 0 31 54 1 0 33 55 1 0 33 56 1 0 33 57 1 0 34 58 1 0 34 59 1 0 35 36 2 0 35 60 1 0 36 37 1 0 M END > Phyto_00420 > 4'-O-beta-D-Glucosyl 5-O-methylvisamminol $$$$ Phyto_00421 SciTegic07211614013D 45 46 0 0 0 0 999 V2000 4.3801 2.7559 -1.9919 C 0 0 3.7438 3.5349 -1.0436 C 0 0 3.1677 2.9421 0.0644 C 0 0 3.2284 1.5704 0.2244 C 0 0 3.8696 0.7920 -0.7210 C 0 0 4.4407 1.3842 -1.8319 C 0 0 2.6008 0.9242 1.4325 C 0 0 1.1679 0.5720 1.1264 C 0 0 0.8422 -0.6546 0.8795 N 0 0 1.8065 -1.6832 1.0103 O 0 0 1.2770 -3.0730 0.6868 S 0 0 2.2983 -3.9882 1.0592 O 0 0 -0.0446 -3.1297 1.2059 O 0 0 1.1485 -3.1651 -0.8269 O 0 0 -0.0637 1.8319 1.1049 S 0 0 -1.5212 0.8398 0.6955 C 0 0 1 0 0 0 -1.6230 0.0287 1.4165 H 0 0 -2.7701 1.7239 0.7420 C 0 0 1 0 0 0 -2.6513 2.5589 0.0515 H 0 0 -3.9905 0.8920 0.3361 C 0 0 2 0 0 0 -4.1385 0.0866 1.0556 H 0 0 -3.7501 0.2982 -1.0553 C 0 0 1 0 0 0 -3.6515 1.1038 -1.7830 H 0 0 -2.4633 -0.5308 -1.0324 C 0 0 2 0 0 0 -2.5775 -1.3600 -0.3342 H 0 0 -1.3734 0.2951 -0.6173 O 0 0 -2.1839 -1.0781 -2.4336 C 0 0 -1.0487 -1.9448 -2.3888 O 0 0 -4.8512 -0.5389 -1.4141 O 0 0 -5.1497 1.7271 0.3057 O 0 0 -2.9525 2.2235 2.0684 O 0 0 4.8295 3.2189 -2.8579 H 0 0 3.6964 4.6066 -1.1686 H 0 0 2.6706 3.5507 0.8052 H 0 0 3.9209 -0.2793 -0.5938 H 0 0 4.9375 0.7755 -2.5729 H 0 0 2.6330 1.6173 2.2732 H 0 0 3.1511 0.0185 1.6872 H 0 0 0.8166 -4.0168 -1.1424 H 0 0 -3.0523 -1.6347 -2.7860 H 0 0 -1.9825 -0.2503 -3.1135 H 0 0 -0.8132 -2.3291 -3.2444 H 0 0 -5.7008 -0.0783 -1.4482 H 0 0 -5.3577 2.1424 1.1539 H 0 0 -2.2138 2.7566 2.3929 H 0 0 1 6 1 0 1 2 2 0 1 32 1 0 2 3 1 0 2 33 1 0 3 4 2 0 3 34 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 35 1 0 6 36 1 0 7 8 1 0 7 37 1 0 7 38 1 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 39 1 0 15 16 1 0 16 17 1 0 16 26 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 31 1 0 20 21 1 0 20 22 1 0 20 30 1 0 22 23 1 0 22 24 1 0 22 29 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 1 0 27 40 1 0 27 41 1 0 28 42 1 0 29 43 1 0 30 44 1 0 31 45 1 0 M END > Phyto_00421 > Glucotropaeolin $$$$ Phyto_00422 SciTegic07211614013D 19 18 0 0 0 0 999 V2000 0.1133 -0.1996 0.0619 C 0 0 1.3603 0.5166 -0.4606 C 0 0 2.5929 -0.1867 0.0462 C 0 0 2.4851 -1.1609 0.7528 O 0 0 3.8106 0.2690 -0.2874 O 0 0 -1.1382 0.5146 -0.4526 C 0 0 1 0 0 0 -1.0981 0.5799 -1.5399 H 0 0 -2.3636 -0.2600 -0.0408 C 0 0 -3.0097 0.0956 0.9162 O 0 0 -2.7372 -1.3450 -0.7372 O 0 0 -1.1994 1.8671 0.1174 N 0 0 0.1167 -0.1866 1.1518 H 0 0 0.1130 -1.2314 -0.2892 H 0 0 1.3568 0.5037 -1.5505 H 0 0 1.3605 1.5485 -0.1094 H 0 0 4.5714 -0.2152 0.0617 H 0 0 -3.5299 -1.8091 -0.4350 H 0 0 -1.2374 1.8335 1.1251 H 0 0 -0.4212 2.4274 -0.1967 H 0 0 1 2 1 0 1 6 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 2 0 3 5 1 0 5 16 1 0 6 7 1 0 6 8 1 0 6 11 1 0 8 9 2 0 8 10 1 0 10 17 1 0 11 18 1 0 11 19 1 0 M END > Phyto_00422 > L-Glutamic acid $$$$ Phyto_00423 SciTegic07211614013D 19 18 0 0 0 0 999 V2000 1.0592 0.8987 1.1006 C 0 0 1.0338 -0.0727 -0.0010 N 0 3 2.2587 -0.8829 0.0322 C 0 0 0.9537 0.6416 -1.2821 C 0 0 -0.1366 -0.9484 0.1453 C 0 0 -1.3954 -0.1271 0.0355 C 0 0 -1.3278 1.0895 -0.0059 O 0 0 -2.4813 -0.6793 -0.0120 O 0 5 1.0134 0.3699 2.0526 H 0 0 1.9803 1.4795 1.0516 H 0 0 0.2029 1.5677 1.0150 H 0 0 2.2398 -1.6038 -0.7852 H 0 0 3.1271 -0.2332 -0.0764 H 0 0 2.3181 -1.4130 0.9828 H 0 0 0.1333 1.3585 -1.2477 H 0 0 1.8901 1.1694 -1.4629 H 0 0 0.7783 -0.0730 -2.0862 H 0 0 -0.1258 -1.7037 -0.6405 H 0 0 -0.1054 -1.4369 1.1192 H 0 0 1 2 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 2 0 6 8 1 0 M CHG 2 2 1 8 -1 M END > Phyto_00423 > Glycine betaine $$$$ Phyto_00424 SciTegic07211614013D 33 35 0 0 0 0 999 V2000 4.3045 -2.8482 -0.3258 C 0 0 4.6674 -1.4663 -0.3027 O 0 0 3.6616 -0.5664 -0.1333 C 0 0 3.9461 0.8015 -0.1007 C 0 0 2.9346 1.7278 0.0748 C 0 0 1.6193 1.3034 0.2216 C 0 0 1.3366 -0.0732 0.1812 C 0 0 2.3607 -1.0042 0.0069 C 0 0 -0.0692 -0.4967 0.3267 C 0 0 -0.3782 -1.6589 0.5272 O 0 0 -1.0775 0.5743 0.2138 C 0 0 -0.6488 1.8629 0.2550 C 0 0 0.6314 2.1995 0.4095 O 0 0 -2.5176 0.2537 0.0604 C 0 0 -3.2016 -0.3960 1.0865 C 0 0 -4.5421 -0.6877 0.9431 C 0 0 -5.2073 -0.3447 -0.2260 C 0 0 -4.5274 0.2968 -1.2521 C 0 0 -3.1883 0.5963 -1.1125 C 0 0 -6.5269 -0.6381 -0.3664 O 0 0 5.2287 1.2251 -0.2424 O 0 0 3.8289 -3.1148 0.6181 H 0 0 3.6095 -3.0277 -1.1461 H 0 0 5.1980 -3.4563 -0.4669 H 0 0 3.1669 2.7823 0.0979 H 0 0 2.1368 -2.0604 -0.0185 H 0 0 -1.3795 2.6517 0.1533 H 0 0 -2.6836 -0.6668 1.9947 H 0 0 -5.0738 -1.1871 1.7395 H 0 0 -5.0476 0.5620 -2.1607 H 0 0 -2.6598 1.0955 -1.9112 H 0 0 -6.6975 -1.5062 -0.7567 H 0 0 5.4889 1.3918 -1.1587 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 5 25 1 0 6 13 1 0 6 7 1 0 7 8 2 0 7 9 1 0 8 26 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 12 27 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 28 1 0 16 17 2 0 16 29 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 30 1 0 19 31 1 0 20 32 1 0 21 33 1 0 M END > Phyto_00424 > Glycitein $$$$ Phyto_00425 SciTegic07211614013D 54 57 0 0 0 0 999 V2000 -0.2070 -4.7379 1.0873 C 0 0 -1.0713 -3.6661 0.7047 O 0 0 -0.4925 -2.4556 0.4815 C 0 0 -1.2792 -1.3640 0.1038 C 0 0 -0.7054 -0.1265 -0.1226 C 0 0 0.6663 0.0426 0.0242 C 0 0 1.4551 -1.0602 0.3960 C 0 0 0.8713 -2.3058 0.6274 C 0 0 2.9110 -0.8590 0.5247 C 0 0 3.6352 -1.6860 1.0519 O 0 0 3.4355 0.4060 -0.0242 C 0 0 2.5452 1.3794 -0.3497 C 0 0 1.2298 1.2489 -0.1800 O 0 0 4.8923 0.6091 -0.2156 C 0 0 5.5923 -0.1744 -1.1315 C 0 0 6.9460 0.0201 -1.3107 C 0 0 7.6132 0.9882 -0.5728 C 0 0 6.9200 1.7665 0.3439 C 0 0 5.5653 1.5800 0.5243 C 0 0 8.9481 1.1740 -0.7478 O 0 0 -2.6203 -1.5203 -0.0425 O 0 0 -3.3694 -0.3668 -0.4302 C 0 0 1 0 0 0 -2.9522 0.0457 -1.3489 H 0 0 -4.8298 -0.7616 -0.6650 C 0 0 1 0 0 0 -5.2356 -1.2115 0.2411 H 0 0 -5.6379 0.4899 -1.0213 C 0 0 2 0 0 0 -5.2651 0.9112 -1.9549 H 0 0 -5.4875 1.5188 0.1034 C 0 0 1 0 0 0 -5.9076 1.1154 1.0248 H 0 0 -4.0017 1.8256 0.3085 C 0 0 2 0 0 0 -3.5928 2.2669 -0.6004 H 0 0 -3.3034 0.6148 0.6062 O 0 0 -3.8390 2.8076 1.4704 C 0 0 -2.4654 3.1838 1.5874 O 0 0 -6.1782 2.7185 -0.2512 O 0 0 -7.0161 0.1427 -1.1703 O 0 0 -4.9037 -1.7011 -1.7391 O 0 0 0.3014 -4.4805 2.0165 H 0 0 -0.7948 -5.6441 1.2337 H 0 0 0.5315 -4.9065 0.3036 H 0 0 -1.3237 0.7096 -0.4143 H 0 0 1.4820 -3.1460 0.9231 H 0 0 2.9213 2.3023 -0.7659 H 0 0 5.0746 -0.9308 -1.7027 H 0 0 7.4882 -0.5841 -2.0229 H 0 0 7.4420 2.5186 0.9169 H 0 0 5.0264 2.1859 1.2377 H 0 0 9.5001 0.6321 -0.1675 H 0 0 -4.4441 3.6948 1.2837 H 0 0 -4.1658 2.3330 2.3957 H 0 0 -2.2880 3.8066 2.3056 H 0 0 -7.1257 2.5970 -0.4013 H 0 0 -7.1843 -0.5114 -1.8624 H 0 0 -4.4096 -2.5174 -1.5824 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 5 41 1 0 6 13 1 0 6 7 1 0 7 8 2 0 7 9 1 0 8 42 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 12 43 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 44 1 0 16 17 2 0 16 45 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 46 1 0 19 47 1 0 20 48 1 0 21 22 1 0 22 23 1 0 22 32 1 0 22 24 1 0 24 25 1 0 24 26 1 0 24 37 1 0 26 27 1 0 26 28 1 0 26 36 1 0 28 29 1 0 28 30 1 0 28 35 1 0 30 31 1 0 30 32 1 0 30 33 1 0 33 34 1 0 33 49 1 0 33 50 1 0 34 51 1 0 35 52 1 0 36 53 1 0 37 54 1 0 M END > Phyto_00425 > Glycitin $$$$ Phyto_00426 SciTegic07211614013D 80 84 0 0 0 0 999 V2000 2.9999 -1.3576 1.7657 C 0 0 3.2406 -1.6056 0.2777 C 0 0 2 0 0 0 4.7253 -1.8755 0.0396 C 0 0 5.5608 -0.6454 0.3747 C 0 0 5.1040 0.5801 -0.4094 C 0 0 2 0 0 0 5.4108 0.3949 -1.8968 C 0 0 5.8698 1.7869 0.0894 C 0 0 7.2098 1.8100 0.0133 O 0 0 5.2749 2.7294 0.5560 O 0 0 3.6106 0.8337 -0.2086 C 0 0 2.7953 -0.4028 -0.5499 C 0 0 2 0 0 0 2.9285 -0.6415 -1.6141 H 0 0 1.3179 -0.1649 -0.3083 C 0 0 0.9218 1.0773 -0.0335 C 0 0 -0.5005 1.3926 0.1851 C 0 0 -1.4893 0.3382 -0.2593 C 0 0 2 0 0 0 -1.4742 0.3310 -1.3710 H 0 0 -2.9227 0.6783 0.1367 C 0 0 1 0 0 0 -3.0432 1.0275 1.6154 C 0 0 -3.3608 1.9062 -0.6824 C 0 0 -4.8195 2.2298 -0.3738 C 0 0 -5.7188 1.0775 -0.7994 C 0 0 2 0 0 0 -5.6847 0.9796 -1.8906 H 0 0 -7.0700 1.3691 -0.4189 O 0 0 -5.3036 -0.2526 -0.1726 C 0 0 -6.0144 -1.3580 -0.9950 C 0 0 -5.8438 -0.3466 1.2547 C 0 0 -3.8151 -0.4966 -0.2531 C 0 0 2 0 0 0 -3.5871 -0.7037 -1.3293 H 0 0 -3.3741 -1.7466 0.5067 C 0 0 -1.9749 -2.1339 0.0035 C 0 0 -0.9815 -1.0073 0.2381 C 0 0 2 0 0 0 -0.7107 -0.9136 1.7499 C 0 0 0.3684 -1.3253 -0.4157 C 0 0 1 0 0 0 0.1328 -1.5548 -1.9162 C 0 0 0.9422 -2.6160 0.1485 C 0 0 2.4184 -2.8132 -0.1811 C 0 0 -0.8176 2.4576 0.6701 O 0 0 3.5822 -0.4949 2.0891 H 0 0 1.9405 -1.1651 1.9352 H 0 0 3.3051 -2.2359 2.3344 H 0 0 4.8805 -2.1705 -0.9985 H 0 0 5.0380 -2.7080 0.6817 H 0 0 6.6100 -0.8505 0.1242 H 0 0 5.5138 -0.4332 1.4438 H 0 0 4.8861 -0.4848 -2.2693 H 0 0 6.4842 0.2624 -2.0325 H 0 0 5.0809 1.2754 -2.4482 H 0 0 7.6547 2.6021 0.3445 H 0 0 3.4255 1.1473 0.8186 H 0 0 3.3076 1.6553 -0.8727 H 0 0 1.6447 1.8778 0.0334 H 0 0 -2.2159 1.6757 1.9043 H 0 0 -3.9873 1.5431 1.7912 H 0 0 -3.0126 0.1133 2.2083 H 0 0 -3.2498 1.6796 -1.7427 H 0 0 -2.7310 2.7542 -0.4211 H 0 0 -5.1031 3.1252 -0.9486 H 0 0 -4.9621 2.4619 0.6767 H 0 0 -7.4091 2.2005 -0.7780 H 0 0 -5.7697 -2.3350 -0.5782 H 0 0 -7.0929 -1.2051 -0.9535 H 0 0 -5.6805 -1.3112 -2.0315 H 0 0 -5.4457 0.4760 1.8488 H 0 0 -6.9320 -0.2879 1.2360 H 0 0 -5.5387 -1.2950 1.6969 H 0 0 -4.0513 -2.5763 0.2877 H 0 0 -3.3549 -1.5835 1.5754 H 0 0 -2.0628 -2.3778 -1.0549 H 0 0 -1.6488 -3.0295 0.5412 H 0 0 -1.6194 -0.5990 2.2630 H 0 0 -0.4009 -1.8892 2.1247 H 0 0 0.0802 -0.1862 1.9329 H 0 0 1.0817 -1.7804 -2.4027 H 0 0 -0.5533 -2.3907 -2.0526 H 0 0 -0.2974 -0.6560 -2.3581 H 0 0 0.7984 -2.7252 1.2165 H 0 0 0.3898 -3.4579 -0.3167 H 0 0 2.5485 -2.9498 -1.2554 H 0 0 2.7878 -3.7059 0.3323 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 11 1 0 2 37 1 0 2 3 1 0 3 4 1 0 3 42 1 0 3 43 1 0 4 5 1 0 4 44 1 0 4 45 1 0 5 6 1 0 5 7 1 0 5 10 1 0 6 46 1 0 6 47 1 0 6 48 1 0 7 8 1 0 7 9 2 0 8 49 1 0 10 11 1 0 10 50 1 0 10 51 1 0 11 12 1 0 11 13 1 0 13 34 1 0 13 14 2 0 14 15 1 0 14 52 1 0 15 16 1 0 15 38 2 0 16 32 1 0 16 17 1 0 16 18 1 0 18 28 1 0 18 19 1 0 18 20 1 0 19 53 1 0 19 54 1 0 19 55 1 0 20 21 1 0 20 56 1 0 20 57 1 0 21 22 1 0 21 58 1 0 21 59 1 0 22 23 1 0 22 24 1 0 22 25 1 0 24 60 1 0 25 26 1 0 25 27 1 0 25 28 1 0 26 61 1 0 26 62 1 0 26 63 1 0 27 64 1 0 27 65 1 0 27 66 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 67 1 0 30 68 1 0 31 32 1 0 31 69 1 0 31 70 1 0 32 33 1 0 32 34 1 0 33 71 1 0 33 72 1 0 33 73 1 0 34 35 1 0 34 36 1 0 35 74 1 0 35 75 1 0 35 76 1 0 36 37 1 0 36 77 1 0 36 78 1 0 37 79 1 0 37 80 1 0 M END > Phyto_00426 > 18a-Glycyrrhetinic acid $$$$ Phyto_00427 SciTegic07211614013D 80 84 0 0 0 0 999 V2000 2.8377 1.4494 -2.2442 C 0 0 3.3214 1.2311 -0.8047 C 0 0 2 0 0 0 4.8454 1.3422 -0.8026 C 0 0 5.4160 1.0303 0.5748 C 0 0 4.9901 -0.3583 1.0444 C 0 0 2 0 0 0 3.4671 -0.4685 1.0398 C 0 0 2.8881 -0.1532 -0.3344 C 0 0 1 0 0 0 3.2349 -0.8998 -1.0600 H 0 0 1.3740 -0.2106 -0.2704 C 0 0 0.8054 -1.3343 -0.7240 C 0 0 -0.6505 -1.5291 -0.6951 C 0 0 -1.1394 -2.5108 -1.2209 O 0 0 -1.4704 -0.4859 0.0258 C 0 0 2 0 0 0 -1.3723 -0.6978 1.1142 H 0 0 -2.9651 -0.6068 -0.2679 C 0 0 1 0 0 0 -3.4625 -1.9322 0.3373 C 0 0 -4.9745 -2.0411 0.1583 C 0 0 -5.6741 -0.9243 0.9229 C 0 0 1 0 0 0 -5.4875 -1.0517 1.9947 H 0 0 -5.1822 0.4590 0.4965 C 0 0 -3.6750 0.5413 0.4423 C 0 0 2 0 0 0 -3.3212 0.5008 1.5041 H 0 0 -3.1705 1.8758 -0.1038 C 0 0 -1.6946 2.0218 0.3005 C 0 0 -0.8660 0.8782 -0.2638 C 0 0 1 0 0 0 0.5716 0.9288 0.2776 C 0 0 2 0 0 0 1.1887 2.2904 -0.0023 C 0 0 2.7098 2.2854 0.1120 C 0 0 0.5048 0.7638 1.8007 C 0 0 -0.7477 1.0776 -1.7845 C 0 0 -5.6806 1.4477 1.5811 C 0 0 -5.8481 0.8666 -0.8176 C 0 0 -7.0865 -1.0094 0.6977 O 0 0 -3.2509 -0.6350 -1.7648 C 0 0 5.4921 -0.5674 2.4824 C 0 0 5.5948 -1.4206 0.1662 C 0 0 4.8794 -2.1791 -0.4444 O 0 0 6.9289 -1.5254 0.0612 O 0 0 3.1403 2.4403 -2.5828 H 0 0 3.2780 0.6932 -2.8940 H 0 0 1.7511 1.3698 -2.2784 H 0 0 5.2586 0.6641 -1.5485 H 0 0 5.1218 2.3648 -1.0825 H 0 0 6.5089 1.0765 0.5338 H 0 0 5.0682 1.7782 1.2923 H 0 0 3.1805 -1.4838 1.3293 H 0 0 3.0709 0.2280 1.7821 H 0 0 1.4367 -2.1185 -1.1218 H 0 0 -2.9747 -2.7625 -0.1690 H 0 0 -3.2140 -1.9512 1.3975 H 0 0 -5.2518 -2.0204 -0.8906 H 0 0 -5.3034 -3.0072 0.5686 H 0 0 -3.2697 1.9335 -1.1791 H 0 0 -3.7246 2.7023 0.3470 H 0 0 -1.3210 2.9734 -0.0895 H 0 0 -1.6469 2.0488 1.3890 H 0 0 0.8951 2.7058 -0.9599 H 0 0 0.8063 2.9961 0.7626 H 0 0 3.0927 3.2722 -0.1736 H 0 0 3.0019 2.0924 1.1450 H 0 0 1.5140 0.7789 2.2124 H 0 0 -0.0749 1.5811 2.2297 H 0 0 0.0279 -0.1860 2.0427 H 0 0 -1.7443 1.1453 -2.2206 H 0 0 -0.1985 1.9967 -1.9887 H 0 0 -0.2164 0.2322 -2.2215 H 0 0 -5.3692 2.4594 1.3212 H 0 0 -6.7683 1.4058 1.6387 H 0 0 -5.2549 1.1731 2.5463 H 0 0 -5.5983 0.1412 -1.5919 H 0 0 -6.9293 0.8966 -0.6831 H 0 0 -5.4915 1.8528 -1.1150 H 0 0 -7.4808 -1.8445 0.9846 H 0 0 -3.1410 0.3690 -2.1746 H 0 0 -2.5476 -1.3071 -2.2564 H 0 0 -4.2686 -0.9870 -1.9338 H 0 0 5.0587 0.1925 3.1326 H 0 0 5.1945 -1.5564 2.8309 H 0 0 6.5789 -0.4866 2.5033 H 0 0 7.2705 -2.2230 -0.5147 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 7 1 0 2 28 1 0 2 3 1 0 3 4 1 0 3 42 1 0 3 43 1 0 4 5 1 0 4 44 1 0 4 45 1 0 5 6 1 0 5 35 1 0 5 36 1 0 6 7 1 0 6 46 1 0 6 47 1 0 7 8 1 0 7 9 1 0 9 26 1 0 9 10 2 0 10 11 1 0 10 48 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 25 1 0 13 15 1 0 15 21 1 0 15 16 1 0 15 34 1 0 16 17 1 0 16 49 1 0 16 50 1 0 17 18 1 0 17 51 1 0 17 52 1 0 18 19 1 0 18 20 1 0 18 33 1 0 20 21 1 0 20 31 1 0 20 32 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 53 1 0 23 54 1 0 24 25 1 0 24 55 1 0 24 56 1 0 25 26 1 0 25 30 1 0 26 27 1 0 26 29 1 0 27 28 1 0 27 57 1 0 27 58 1 0 28 59 1 0 28 60 1 0 29 61 1 0 29 62 1 0 29 63 1 0 30 64 1 0 30 65 1 0 30 66 1 0 31 67 1 0 31 68 1 0 31 69 1 0 32 70 1 0 32 71 1 0 32 72 1 0 33 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 35 77 1 0 35 78 1 0 35 79 1 0 36 37 2 0 36 38 1 0 38 80 1 0 M END > Phyto_00427 > 18beta-Glycyrrhetinic acid $$$$ Phyto_00428 SciTegic07211614013D 71 75 0 0 0 0 999 V2000 -0.8038 -4.1058 -2.1539 C 0 0 -0.4439 -2.9374 -1.2340 C 0 0 1 0 0 0 0.6044 -3.0176 -0.9464 H 0 0 -0.6600 -1.6230 -1.9834 C 0 0 0.3348 -0.5911 -1.4906 C 0 0 1.6454 -0.6237 -1.9029 C 0 0 2.5231 0.3754 -1.5001 C 0 0 2.0730 1.4048 -0.6810 C 0 0 0.7545 1.4304 -0.2506 C 0 0 -0.1268 0.4155 -0.6428 C 0 0 -1.5074 0.3964 -0.1229 C 0 0 -2.3684 1.4689 -0.3855 C 0 0 -3.6748 1.4380 0.0811 C 0 0 -4.1315 0.3419 0.8070 C 0 0 -3.2736 -0.7167 1.0768 C 0 0 -1.9748 -0.6815 0.6246 C 0 0 -1.0190 -1.8138 0.9372 C 0 0 1 0 0 0 -1.1449 -2.1190 1.9760 H 0 0 -1.3132 -2.9992 0.0192 C 0 0 2 0 0 0 -1.0245 -4.3010 0.7695 C 0 0 -2.6904 -2.9702 -0.3609 O 0 0 0.3463 -1.3663 0.7269 O 0 0 0.9969 -0.8649 1.7946 C 0 0 0.4026 -0.6856 2.8387 O 0 0 2.4330 -0.5333 1.6957 C 0 0 3.1611 -0.9005 0.5623 C 0 0 4.5006 -0.5830 0.4742 C 0 0 5.1254 0.0881 1.5105 C 0 0 4.4112 0.4499 2.6390 C 0 0 3.0698 0.1438 2.7377 C 0 0 -5.4402 0.5487 1.1356 O 0 0 -5.8958 1.5977 0.2610 C 0 0 -4.6973 2.3370 -0.0388 O 0 0 -1.9247 2.5398 -1.0963 O 0 0 -2.2177 2.5565 -2.4949 C 0 0 0.3187 2.4393 0.5501 O 0 0 0.4330 2.2433 1.9609 C 0 0 2.9295 2.3916 -0.3002 O 0 0 3.0147 3.5393 -1.1474 C 0 0 3.8205 0.3467 -1.9068 O 0 0 4.2129 -0.7402 -2.7475 C 0 0 -0.1682 -4.0805 -3.0390 H 0 0 -0.6513 -5.0459 -1.6238 H 0 0 -1.8484 -4.0234 -2.4542 H 0 0 -1.6738 -1.2650 -1.8041 H 0 0 -0.5157 -1.7857 -3.0515 H 0 0 1.9925 -1.4242 -2.5393 H 0 0 -3.6262 -1.5675 1.6410 H 0 0 0.0276 -4.3314 1.0528 H 0 0 -1.6435 -4.3489 1.6654 H 0 0 -1.2519 -5.1500 0.1248 H 0 0 -3.3051 -3.0064 0.3847 H 0 0 2.6757 -1.4283 -0.2453 H 0 0 5.0640 -0.8625 -0.4038 H 0 0 6.1754 0.3302 1.4383 H 0 0 4.9050 0.9736 3.4442 H 0 0 2.5133 0.4274 3.6188 H 0 0 -6.3250 1.1783 -0.6490 H 0 0 -6.6226 2.2314 0.7692 H 0 0 -1.7355 3.4180 -2.9568 H 0 0 -1.8449 1.6414 -2.9552 H 0 0 -3.2960 2.6227 -2.6395 H 0 0 0.0505 3.1211 2.4819 H 0 0 -0.1446 1.3666 2.2539 H 0 0 1.4802 2.0928 2.2232 H 0 0 3.7310 4.2468 -0.7297 H 0 0 3.3429 3.2339 -2.1409 H 0 0 2.0353 4.0125 -1.2177 H 0 0 3.6196 -0.7249 -3.6618 H 0 0 5.2692 -0.6427 -2.9981 H 0 0 4.0491 -1.6821 -2.2238 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 3 1 0 2 19 1 0 2 4 1 0 4 5 1 0 4 45 1 0 4 46 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 47 1 0 7 8 2 0 7 40 1 0 8 9 1 0 8 38 1 0 9 10 2 0 9 36 1 0 10 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 34 1 0 13 33 1 0 13 14 2 0 14 15 1 0 14 31 1 0 15 16 2 0 15 48 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 22 1 0 19 20 1 0 19 21 1 0 20 49 1 0 20 50 1 0 20 51 1 0 21 52 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 30 1 0 25 26 2 0 26 27 1 0 26 53 1 0 27 28 2 0 27 54 1 0 28 29 1 0 28 55 1 0 29 30 2 0 29 56 1 0 30 57 1 0 31 32 1 0 32 33 1 0 32 58 1 0 32 59 1 0 34 35 1 0 35 60 1 0 35 61 1 0 35 62 1 0 36 37 1 0 37 63 1 0 37 64 1 0 37 65 1 0 38 39 1 0 39 66 1 0 39 67 1 0 39 68 1 0 40 41 1 0 41 69 1 0 41 70 1 0 41 71 1 0 M END > Phyto_00428 > Gomisin G $$$$ Phyto_00429 SciTegic07211614013D 36 38 0 0 0 0 999 V2000 -1.5770 2.8941 -0.0136 O 0 0 -1.2356 1.7221 -0.0054 C 0 0 -2.2279 0.6364 -0.0546 C 0 0 -1.7701 -0.6927 -0.0425 C 0 0 -2.6915 -1.7320 -0.0884 C 0 0 -2.2620 -3.0241 -0.0770 O 0 0 -4.0504 -1.4522 -0.1456 C 0 0 -4.9464 -2.4726 -0.1903 O 0 0 -4.5028 -0.1373 -0.1579 C 0 0 -3.6008 0.9089 -0.1127 C 0 0 -4.0426 2.1930 -0.1242 O 0 0 -0.4450 -0.9466 0.0129 O 0 0 0.1334 1.3537 0.0515 C 0 0 1.0998 2.3108 0.0988 O 0 0 1.1490 3.1257 1.2716 C 0 0 0.4731 0.0341 0.0529 C 0 0 1.9006 -0.3315 0.1062 C 0 0 2.8154 0.2897 -0.7488 C 0 0 4.1526 -0.0536 -0.6916 C 0 0 5.0461 0.5523 -1.5188 O 0 0 4.5851 -1.0241 0.2102 C 0 0 5.8997 -1.3637 0.2616 O 0 0 3.6762 -1.6450 1.0557 C 0 0 2.3415 -1.3043 1.0078 C 0 0 -2.1764 -3.4023 0.8089 H 0 0 -5.2439 -2.7731 0.6793 H 0 0 -5.5623 0.0671 -0.2032 H 0 0 -4.1321 2.5703 -1.0100 H 0 0 0.2447 3.7313 1.3314 H 0 0 2.0208 3.7783 1.2243 H 0 0 1.2190 2.4892 2.1537 H 0 0 2.4784 1.0390 -1.4498 H 0 0 5.1665 0.1013 -2.3657 H 0 0 6.1424 -2.0880 -0.3314 H 0 0 4.0155 -2.3971 1.7525 H 0 0 1.6363 -1.7893 1.6666 H 0 0 1 2 2 0 2 3 1 0 2 13 1 0 3 10 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 1 0 5 7 2 0 6 25 1 0 7 8 1 0 7 9 1 0 8 26 1 0 9 10 2 0 9 27 1 0 10 11 1 0 11 28 1 0 12 16 1 0 13 14 1 0 13 16 2 0 14 15 1 0 15 29 1 0 15 30 1 0 15 31 1 0 16 17 1 0 17 24 1 0 17 18 2 0 18 19 1 0 18 32 1 0 19 20 1 0 19 21 2 0 20 33 1 0 21 22 1 0 21 23 1 0 22 34 1 0 23 24 2 0 23 35 1 0 24 36 1 0 M END > Phyto_00429 > Gossypetin 3-methylether $$$$ Phyto_00430 SciTegic07211614013D 42 44 0 0 0 0 999 V2000 1.4178 3.0857 -0.2965 O 0 0 1.1750 1.8945 -0.1862 C 0 0 2.2492 0.9121 0.0306 C 0 0 1.9036 -0.4453 0.1499 C 0 0 2.9037 -1.3882 0.3550 C 0 0 2.5833 -2.7065 0.4719 O 0 0 2.5551 -3.4765 -0.7316 C 0 0 4.2299 -0.9855 0.4403 C 0 0 5.2030 -1.9121 0.6409 O 0 0 4.5711 0.3574 0.3227 C 0 0 3.5898 1.3090 0.1184 C 0 0 3.9231 2.6204 0.0030 O 0 0 0.6089 -0.8192 0.0649 O 0 0 -0.1539 1.4032 -0.2616 C 0 0 -1.1919 2.2606 -0.4607 O 0 0 -1.2445 2.9343 -1.7198 C 0 0 -0.3833 0.0666 -0.1275 C 0 0 -1.7709 -0.4266 -0.2023 C 0 0 -2.7786 0.2019 0.5348 C 0 0 -4.0779 -0.2618 0.4576 C 0 0 -5.0617 0.3504 1.1697 O 0 0 -4.6811 1.4697 1.9723 C 0 0 -4.3796 -1.3597 -0.3460 C 0 0 -5.6572 -1.8171 -0.4168 O 0 0 -3.3783 -1.9873 -1.0739 C 0 0 -2.0807 -1.5275 -1.0058 C 0 0 2.2869 -4.5067 -0.4976 H 0 0 1.8179 -3.0554 -1.4152 H 0 0 3.5391 -3.4547 -1.2000 H 0 0 5.5709 -2.2790 -0.1746 H 0 0 5.6062 0.6578 0.3915 H 0 0 3.9332 3.0991 0.8431 H 0 0 -2.1683 3.5089 -1.7861 H 0 0 -1.2140 2.2010 -2.5257 H 0 0 -0.3912 3.6068 -1.8080 H 0 0 -2.5428 1.0503 1.1601 H 0 0 -3.9402 1.1547 2.7072 H 0 0 -4.2546 2.2450 1.3358 H 0 0 -5.5580 1.8633 2.4862 H 0 0 -5.8710 -2.4903 0.2435 H 0 0 -3.6164 -2.8383 -1.6949 H 0 0 -1.3035 -2.0180 -1.5729 H 0 0 1 2 2 0 2 3 1 0 2 14 1 0 3 11 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 1 0 5 8 2 0 6 7 1 0 7 27 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 10 1 0 9 30 1 0 10 11 2 0 10 31 1 0 11 12 1 0 12 32 1 0 13 17 1 0 14 15 1 0 14 17 2 0 15 16 1 0 16 33 1 0 16 34 1 0 16 35 1 0 17 18 1 0 18 26 1 0 18 19 2 0 19 20 1 0 19 36 1 0 20 21 1 0 20 23 2 0 21 22 1 0 22 37 1 0 22 38 1 0 22 39 1 0 23 24 1 0 23 25 1 0 24 40 1 0 25 26 2 0 25 41 1 0 26 42 1 0 M END > Phyto_00430 > Gossypetin 3,3',8-trimethylether $$$$ Phyto_00431 SciTegic07211614013D 54 57 0 0 0 0 999 V2000 -2.5954 -0.9222 1.8284 C 0 0 -3.4167 -2.0045 2.0605 C 0 0 -4.3208 -2.4144 1.0906 C 0 0 -4.4024 -1.7341 -0.1230 C 0 0 -3.5783 -0.6517 -0.3652 C 0 0 -2.6719 -0.2349 0.6138 C 0 0 -1.7938 0.9229 0.3631 C 0 0 -2.3416 2.0655 -0.1383 C 0 0 -1.5103 3.1885 -0.3847 C 0 0 -1.9658 4.2283 -0.8336 O 0 0 -0.0773 3.0510 -0.0784 C 0 0 0.3847 1.8272 0.4363 C 0 0 -0.4838 0.8141 0.6428 O 0 0 1.7344 1.6775 0.7318 C 0 0 2.6123 2.7319 0.5179 C 0 0 2.1547 3.9423 0.0088 C 0 0 0.8159 4.1089 -0.2912 C 0 0 0.3691 5.2909 -0.7888 O 0 0 3.9306 2.5797 0.8092 O 0 0 2.1958 0.4974 1.2304 O 0 0 2.6286 -0.4818 0.2840 C 0 0 1 0 0 0 3.3852 -0.0468 -0.3690 H 0 0 3.2233 -1.6814 1.0263 C 0 0 1 0 0 0 2.4798 -2.0921 1.7095 H 0 0 3.6295 -2.7516 0.0084 C 0 0 2 0 0 0 4.4088 -2.3573 -0.6438 H 0 0 2.4056 -3.1347 -0.8291 C 0 0 1 0 0 0 1.6456 -3.5747 -0.1834 H 0 0 1.8425 -1.8790 -1.4997 C 0 0 2 0 0 0 2.5889 -1.4624 -2.1761 H 0 0 1.5139 -0.9129 -0.4993 O 0 0 0.5842 -2.2431 -2.2903 C 0 0 0.1245 -1.0965 -3.0087 O 0 0 2.7888 -4.0797 -1.8302 O 0 0 4.1179 -3.9049 0.6965 O 0 0 4.3732 -1.2639 1.7648 O 0 0 -3.6755 2.1290 -0.4003 O 0 0 -5.2892 -2.1390 -1.0712 O 0 0 -5.1282 -3.4820 1.3246 O 0 0 -1.8930 -0.6051 2.5850 H 0 0 -3.3568 -2.5345 2.9996 H 0 0 -3.6375 -0.1264 -1.3070 H 0 0 2.8477 4.7548 -0.1527 H 0 0 0.0920 5.9231 -0.1116 H 0 0 4.4602 2.2458 0.0722 H 0 0 0.8156 -3.0435 -2.9931 H 0 0 -0.1930 -2.5767 -1.6028 H 0 0 -0.6721 -1.2545 -3.5335 H 0 0 3.1550 -4.9015 -1.4757 H 0 0 4.8942 -3.7348 1.2475 H 0 0 4.1899 -0.5822 2.4258 H 0 0 -3.9670 2.9808 -0.7532 H 0 0 -6.1573 -1.7185 -1.0030 H 0 0 -4.7503 -4.3286 1.0499 H 0 0 1 6 1 0 1 2 2 0 1 40 1 0 2 3 1 0 2 41 1 0 3 4 2 0 3 39 1 0 4 5 1 0 4 38 1 0 5 6 2 0 5 42 1 0 6 7 1 0 7 13 1 0 7 8 2 0 8 9 1 0 8 37 1 0 9 10 2 0 9 11 1 0 11 17 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 2 0 16 43 1 0 17 18 1 0 18 44 1 0 19 45 1 0 20 21 1 0 21 22 1 0 21 31 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 36 1 0 25 26 1 0 25 27 1 0 25 35 1 0 27 28 1 0 27 29 1 0 27 34 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 1 0 32 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 37 52 1 0 38 53 1 0 39 54 1 0 M END > Phyto_00431 > Gossypin $$$$ Phyto_00432 SciTegic07211614013D 27 28 0 0 0 0 999 V2000 2.8865 0.5867 -1.1908 C 0 0 2.5316 -0.5187 -0.2908 N 0 0 3.7170 -1.3111 0.0626 C 0 0 1.8535 -0.0203 0.9132 C 0 0 0.5217 0.5722 0.5308 C 0 0 0.2416 1.8763 0.3802 C 0 0 -1.0728 2.0344 0.0342 N 0 0 -1.6863 0.8045 -0.0484 C 0 0 -2.9806 0.3986 -0.3555 C 0 0 -3.2954 -0.9429 -0.3553 C 0 0 -2.3330 -1.8958 -0.0518 C 0 0 -1.0552 -1.5191 0.2531 C 0 0 -0.7145 -0.1655 0.2590 C 0 0 3.5539 1.2761 -0.6739 H 0 0 3.3871 0.1898 -2.0739 H 0 0 1.9817 1.1144 -1.4924 H 0 0 3.4160 -2.1632 0.6722 H 0 0 4.2000 -1.6678 -0.8471 H 0 0 4.4146 -0.6904 0.6249 H 0 0 2.4690 0.7446 1.3866 H 0 0 1.6980 -0.8441 1.6100 H 0 0 0.9489 2.6816 0.5132 H 0 0 -1.5077 2.8861 -0.1281 H 0 0 -3.7364 1.1324 -0.5937 H 0 0 -4.3010 -1.2561 -0.5940 H 0 0 -2.5960 -2.9432 -0.0568 H 0 0 -0.3116 -2.2662 0.4885 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 4 1 0 3 17 1 0 3 18 1 0 3 19 1 0 4 5 1 0 4 20 1 0 4 21 1 0 5 13 1 0 5 6 2 0 6 7 1 0 6 22 1 0 7 8 1 0 7 23 1 0 8 13 1 0 8 9 2 0 9 10 1 0 9 24 1 0 10 11 2 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 2 0 12 27 1 0 M END > Phyto_00432 > Gramine $$$$ Phyto_00433 SciTegic07211614013D 49 52 0 0 0 0 999 V2000 2.2862 1.6673 -2.1630 C 0 0 3.5902 2.2512 -1.6133 C 0 0 1 0 0 0 4.0545 2.8826 -2.3710 H 0 0 3.2809 3.0886 -0.3686 C 0 0 1 0 0 0 2.6422 3.9281 -0.6433 H 0 0 2.5592 2.2101 0.6579 C 0 0 2 0 0 0 3.2173 1.3993 0.9703 H 0 0 1.2949 1.6277 0.0205 C 0 0 1 0 0 0 0.6198 2.4382 -0.2541 H 0 0 1.6504 0.8869 -1.1486 O 0 0 0.6459 0.7622 0.9541 O 0 0 -0.6001 0.3234 0.6268 C 0 0 -0.8188 -0.9976 0.3745 C 0 0 -2.0317 -1.4788 0.0522 O 0 0 -3.1179 -0.6851 -0.0542 C 0 0 -4.3528 -1.2158 -0.3938 C 0 0 -5.4591 -0.3870 -0.4995 C 0 0 -5.3461 0.9794 -0.2674 C 0 0 -4.1229 1.5276 0.0715 C 0 0 -3.0007 0.6963 0.1806 C 0 0 -1.6808 1.2389 0.5398 C 0 0 -1.5217 2.4300 0.7541 O 0 0 -4.0107 2.8609 0.2985 O 0 0 -6.6647 -0.9147 -0.8326 O 0 0 0.3161 -1.9348 0.4638 C 0 0 0.5366 -2.8670 -0.5541 C 0 0 1.6048 -3.7393 -0.4679 C 0 0 2.4530 -3.6955 0.6370 C 0 0 2.2310 -2.7738 1.6506 C 0 0 1.1707 -1.8969 1.5692 C 0 0 3.4998 -4.5577 0.7224 O 0 0 1.8250 -4.6445 -1.4587 O 0 0 2.2011 2.9992 1.7941 O 0 0 4.5002 3.5775 0.1938 O 0 0 4.4799 1.1886 -1.2650 O 0 0 1.6240 2.4783 -2.4661 H 0 0 2.5051 1.0357 -3.0240 H 0 0 -4.4532 -2.2756 -0.5758 H 0 0 -6.2158 1.6140 -0.3527 H 0 0 -3.7984 3.3778 -0.4907 H 0 0 -7.1933 -1.1978 -0.0739 H 0 0 -0.1239 -2.9026 -1.4079 H 0 0 2.8908 -2.7434 2.5051 H 0 0 1.0004 -1.1805 2.3592 H 0 0 3.2880 -5.3909 1.1650 H 0 0 1.3738 -5.4895 -1.3269 H 0 0 1.7394 2.5059 2.4859 H 0 0 5.0099 4.1425 -0.4030 H 0 0 4.7190 0.6166 -2.0071 H 0 0 1 10 1 0 1 2 1 0 1 36 1 0 1 37 1 0 2 3 1 0 2 4 1 0 2 35 1 0 4 5 1 0 4 6 1 0 4 34 1 0 6 7 1 0 6 8 1 0 6 33 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 12 21 1 0 12 13 2 0 13 14 1 0 13 25 1 0 14 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 38 1 0 17 18 2 0 17 24 1 0 18 19 1 0 18 39 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 23 40 1 0 24 41 1 0 25 30 1 0 25 26 2 0 26 27 1 0 26 42 1 0 27 28 2 0 27 32 1 0 28 29 1 0 28 31 1 0 29 30 2 0 29 43 1 0 30 44 1 0 31 45 1 0 32 46 1 0 33 47 1 0 34 48 1 0 35 49 1 0 M END > Phyto_00433 > Guaiaverin $$$$ Phyto_00434 SciTegic07211614013D 33 34 0 0 0 0 999 V2000 1.8217 3.0638 0.0002 C 0 0 0.9136 1.8612 0.0003 C 0 0 1.5416 0.6129 -0.0003 C 0 0 2.9199 0.3988 -0.0004 C 0 0 3.1504 -0.9651 -0.0006 C 0 0 1.9509 -1.6549 -0.0005 C 0 0 0.9093 -0.7279 -0.0003 C 0 0 -0.4539 -1.0376 0.0036 C 0 0 -1.5200 -0.1533 -0.0008 C 0 0 -1.5084 1.2318 0.0002 C 0 0 -0.4475 2.1213 0.0005 C 0 0 -2.8867 -0.7883 -0.0009 C 0 0 -3.6527 -0.3501 1.2489 C 0 0 -3.6535 -0.3482 -1.2495 C 0 0 1.7964 -3.1540 -0.0006 C 0 0 1.2205 3.9731 0.0003 H 0 0 2.4508 3.0441 0.8901 H 0 0 2.4506 3.0442 -0.8899 H 0 0 3.6785 1.1675 -0.0011 H 0 0 4.1272 -1.4259 -0.0010 H 0 0 -0.7049 -2.0880 0.0066 H 0 0 -2.4852 1.6925 0.0005 H 0 0 -0.7193 3.1666 0.0013 H 0 0 -2.7831 -1.8734 -0.0017 H 0 0 -4.6412 -0.8094 1.2489 H 0 0 -3.7563 0.7350 1.2498 H 0 0 -3.1064 -0.6636 2.1385 H 0 0 -3.7571 0.7369 -1.2487 H 0 0 -3.1078 -0.6604 -2.1399 H 0 0 -4.6420 -0.8075 -1.2496 H 0 0 1.7591 -3.5154 -1.0283 H 0 0 2.6445 -3.6067 0.5131 H 0 0 0.8739 -3.4242 0.5133 H 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 11 1 0 2 3 2 0 3 7 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 20 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 21 1 0 9 10 1 0 9 12 1 0 10 11 2 0 10 22 1 0 11 23 1 0 12 13 1 0 12 14 1 0 12 24 1 0 13 25 1 0 13 26 1 0 13 27 1 0 14 28 1 0 14 29 1 0 14 30 1 0 15 31 1 0 15 32 1 0 15 33 1 0 M END > Phyto_00434 > Guaiazulene $$$$ Phyto_00435 SciTegic07211614013D 51 54 0 0 0 0 999 V2000 4.1873 2.6223 -0.4405 C 0 0 4.5708 1.1657 -0.4873 C 0 0 3.6595 0.2269 -0.2237 C 0 0 3.8694 -1.2380 -0.2330 C 0 0 4.9223 -1.8094 -0.4256 O 0 0 2.5207 -1.9016 0.0472 C 0 0 1.5226 -0.8294 -0.4074 C 0 0 2 0 0 0 1.4485 -0.8044 -1.4946 H 0 0 2.2216 0.4490 0.1331 C 0 0 2 0 0 0 1.5186 1.6329 -0.4984 C 0 0 0.0844 1.6500 0.0213 C 0 0 -0.6397 0.3417 -0.2811 C 0 0 1 0 0 0 -0.7759 0.2530 -1.3589 H 0 0 0.1440 -0.8783 0.2254 C 0 0 1 0 0 0 0.2307 -0.8412 1.3113 H 0 0 -0.5809 -2.1543 -0.2120 C 0 0 -1.9572 -2.2246 0.4526 C 0 0 -2.7163 -0.9421 0.1641 C 0 0 -3.9701 -1.0648 -0.2360 C 0 0 -4.7679 0.1363 -0.5063 C 0 0 -5.7510 0.1032 -1.2166 O 0 0 -4.3000 1.4212 0.1487 C 0 0 -2.8048 1.5609 -0.1355 C 0 0 -2.0223 0.3672 0.3824 C 0 0 2 0 0 0 -1.8196 0.5508 1.8877 C 0 0 2.0724 0.5129 1.6545 C 0 0 5.0561 3.2347 -0.6819 H 0 0 3.3957 2.8131 -1.1650 H 0 0 3.8328 2.8728 0.5594 H 0 0 5.5831 0.8814 -0.7340 H 0 0 2.4031 -2.1139 1.1099 H 0 0 2.4065 -2.8113 -0.5423 H 0 0 2.0236 2.5575 -0.2189 H 0 0 1.5111 1.5255 -1.5831 H 0 0 -0.4562 2.4718 -0.4483 H 0 0 0.1001 1.8061 1.0999 H 0 0 -0.7232 -2.1400 -1.2926 H 0 0 0.0138 -3.0244 0.0661 H 0 0 -1.8154 -2.3314 1.5281 H 0 0 -2.5206 -3.0764 0.0718 H 0 0 -4.4049 -2.0438 -0.3735 H 0 0 -4.4697 1.3719 1.2243 H 0 0 -4.8382 2.2697 -0.2737 H 0 0 -2.4341 2.4654 0.3467 H 0 0 -2.6537 1.6455 -1.2116 H 0 0 -1.2958 1.4888 2.0720 H 0 0 -2.7893 0.5724 2.3850 H 0 0 -1.2292 -0.2779 2.2786 H 0 0 2.6522 1.3509 2.0415 H 0 0 1.0218 0.6487 1.9111 H 0 0 2.4370 -0.4153 2.0946 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 2 0 2 30 1 0 3 9 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 31 1 0 6 32 1 0 7 8 1 0 7 14 1 0 7 9 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 35 1 0 11 36 1 0 12 13 1 0 12 24 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 16 38 1 0 17 18 1 0 17 39 1 0 17 40 1 0 18 24 1 0 18 19 2 0 19 20 1 0 19 41 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 42 1 0 22 43 1 0 23 24 1 0 23 44 1 0 23 45 1 0 24 25 1 0 25 46 1 0 25 47 1 0 25 48 1 0 26 49 1 0 26 50 1 0 26 51 1 0 M END > Phyto_00435 > Guggulsterone E $$$$ Phyto_00436 SciTegic07211614013D 51 54 0 0 0 0 999 V2000 5.8804 1.0262 -0.7348 C 0 0 4.4510 1.3873 -0.4226 C 0 0 3.5620 0.4269 -0.1607 C 0 0 3.8152 -1.0309 -0.1357 C 0 0 4.8886 -1.5741 -0.2938 O 0 0 2.4801 -1.7294 0.1262 C 0 0 1.4615 -0.7033 -0.3839 C 0 0 2 0 0 0 1.3944 -0.6974 -1.4718 H 0 0 2.1119 0.6128 0.1664 C 0 0 2 0 0 0 1.3893 1.7700 -0.4919 C 0 0 -0.0640 1.7373 0.0085 C 0 0 -0.7371 0.4014 -0.2919 C 0 0 1 0 0 0 -0.8519 0.2973 -1.3708 H 0 0 0.0805 -0.7850 0.2399 C 0 0 1 0 0 0 0.1477 -0.7346 1.3267 H 0 0 -0.6017 -2.0895 -0.1829 C 0 0 -1.9638 -2.1902 0.5068 C 0 0 -2.7693 -0.9453 0.1827 C 0 0 -4.0238 -1.1105 -0.2356 C 0 0 -4.8520 0.0576 -0.5537 C 0 0 -5.8204 -0.0247 -1.2799 O 0 0 -4.4333 1.3727 0.0789 C 0 0 -2.9403 1.5515 -0.1931 C 0 0 -2.1257 0.3953 0.3596 C 0 0 2 0 0 0 -1.9438 0.6392 1.8591 C 0 0 1.9317 0.6892 1.6838 C 0 0 5.9096 0.3916 -1.6205 H 0 0 6.4526 1.9352 -0.9201 H 0 0 6.3127 0.4906 0.1104 H 0 0 4.1459 2.4232 -0.4108 H 0 0 2.4053 -2.6505 -0.4519 H 0 0 2.3506 -1.9303 1.1897 H 0 0 1.4120 1.6543 -1.5755 H 0 0 1.8591 2.7116 -0.2077 H 0 0 -0.6252 2.5350 -0.4783 H 0 0 -0.0727 1.9051 1.0854 H 0 0 0.0186 -2.9365 0.1102 H 0 0 -0.7395 -2.0957 -1.2641 H 0 0 -1.8228 -2.2636 1.5852 H 0 0 -2.4936 -3.0721 0.1468 H 0 0 -4.4296 -2.1054 -0.3447 H 0 0 -4.6134 1.3453 1.1536 H 0 0 -4.9927 2.1932 -0.3706 H 0 0 -2.6028 2.4781 0.2714 H 0 0 -2.7814 1.6155 -1.2696 H 0 0 -1.3094 -0.1410 2.2797 H 0 0 -1.4759 1.6113 2.0149 H 0 0 -2.9164 0.6211 2.3507 H 0 0 0.8686 0.7226 1.9222 H 0 0 2.3806 -0.1891 2.1477 H 0 0 2.4174 1.5885 2.0626 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 2 0 2 30 1 0 3 9 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 31 1 0 6 32 1 0 7 8 1 0 7 14 1 0 7 9 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 35 1 0 11 36 1 0 12 13 1 0 12 24 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 16 38 1 0 17 18 1 0 17 39 1 0 17 40 1 0 18 24 1 0 18 19 2 0 19 20 1 0 19 41 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 42 1 0 22 43 1 0 23 24 1 0 23 44 1 0 23 45 1 0 24 25 1 0 25 46 1 0 25 47 1 0 25 48 1 0 26 49 1 0 26 50 1 0 26 51 1 0 M END > Phyto_00436 > Guggulsterone Z $$$$ Phyto_00437 SciTegic07211614013D 86 90 0 0 0 0 999 V2000 3.1982 0.8291 -1.9555 C 0 0 3.0129 0.7940 -0.4425 C 0 0 2 0 0 0 3.5344 2.1280 0.1259 C 0 0 5.0239 2.2607 -0.1775 C 0 0 5.8091 1.1507 0.5075 C 0 0 1 0 0 0 5.7348 1.2766 1.5936 H 0 0 5.2959 -0.2418 0.1395 C 0 0 1 0 0 0 5.8933 -1.2137 1.1890 C 0 0 7.3200 -1.1481 1.1412 O 0 0 3.7909 -0.3363 0.2169 C 0 0 2 0 0 0 3.5311 -0.2827 1.3066 H 0 0 3.2448 -1.6815 -0.2628 C 0 0 1.8222 -1.8016 0.3136 C 0 0 0.9251 -0.7089 -0.2632 C 0 0 2 0 0 0 1.5355 0.6718 -0.0654 C 0 0 2 0 0 0 1.4748 0.9214 1.0150 H 0 0 0.6991 1.7141 -0.8078 C 0 0 -0.7380 1.5823 -0.3812 C 0 0 -1.2406 0.5032 0.1388 C 0 0 -0.4566 -0.7548 0.4003 C 0 0 1 0 0 0 -1.2257 -2.0067 0.0220 C 0 0 -2.7038 -1.9663 0.3968 C 0 0 2 0 0 0 -3.2022 -2.8261 -0.0771 H 0 0 -3.3794 -0.6933 -0.1159 C 0 0 2 0 0 0 -2.7064 0.5103 0.5399 C 0 0 2 0 0 0 -2.7671 0.4083 1.6290 H 0 0 -3.3719 1.8102 0.1167 C 0 0 -4.8624 1.7984 0.4524 C 0 0 -5.0620 1.8016 1.9689 C 0 0 -5.5479 0.5827 -0.1639 C 0 0 1 0 0 0 -5.5478 0.6813 -1.2519 H 0 0 -4.8637 -0.7179 0.2444 C 0 0 1 0 0 0 -4.9741 -0.8765 1.3191 H 0 0 -5.4903 -1.8119 -0.4399 O 0 0 -6.9135 0.5492 0.2764 O 0 0 -5.5053 3.0694 -0.1253 C 0 0 -3.2286 -0.6263 -1.6367 C 0 0 -3.8648 -1.7607 -2.2288 O 0 0 -2.8784 -2.0789 1.8077 O 0 0 -0.2417 -0.7955 1.9244 C 0 0 0.7260 -0.9857 -1.7616 C 0 0 5.8514 -0.6614 -1.2209 C 0 0 7.1905 1.2506 0.1383 O 0 0 3.0154 -0.1635 -2.3671 H 0 0 2.4946 1.5384 -2.3914 H 0 0 4.2171 1.1375 -2.1897 H 0 0 2.9892 2.9482 -0.3373 H 0 0 3.3736 2.1387 1.2027 H 0 0 5.2133 2.2625 -1.2461 H 0 0 5.3707 3.2283 0.2174 H 0 0 5.5496 -0.9302 2.1838 H 0 0 5.5687 -2.2306 0.9686 H 0 0 7.7619 -1.7319 1.7729 H 0 0 3.8408 -2.4998 0.1451 H 0 0 3.2264 -1.7529 -1.3385 H 0 0 1.9225 -1.7238 1.3934 H 0 0 1.4235 -2.7825 0.0543 H 0 0 1.0467 2.7167 -0.5306 H 0 0 0.7598 1.6118 -1.8841 H 0 0 -1.3748 2.4446 -0.5185 H 0 0 -1.1569 -2.2550 -1.0350 H 0 0 -0.7712 -2.8609 0.5610 H 0 0 -2.9010 2.6441 0.6551 H 0 0 -3.2385 1.9823 -0.9514 H 0 0 -4.6078 2.6970 2.3932 H 0 0 -6.1283 1.7931 2.1950 H 0 0 -4.5923 0.9171 2.3991 H 0 0 -6.4372 -1.8960 -0.2628 H 0 0 -7.4209 -0.1966 -0.0722 H 0 0 -5.3686 3.0865 -1.2066 H 0 0 -6.5703 3.0755 0.1064 H 0 0 -5.0328 3.9477 0.3145 H 0 0 -2.1702 -0.6261 -1.8973 H 0 0 -3.6944 0.2865 -2.0082 H 0 0 -3.8085 -1.7839 -3.1939 H 0 0 -2.4717 -2.8672 2.1926 H 0 0 -1.2085 -0.8169 2.4272 H 0 0 0.3247 -1.6887 2.1878 H 0 0 0.3109 0.0905 2.2372 H 0 0 0.1396 -0.1809 -2.2050 H 0 0 1.6974 -1.0407 -2.2531 H 0 0 0.1999 -1.9317 -1.8896 H 0 0 5.5301 0.0516 -1.9802 H 0 0 6.9404 -0.6808 -1.1784 H 0 0 5.4799 -1.6542 -1.4745 H 0 0 7.6040 2.0891 0.3853 H 0 0 1 2 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 10 1 0 2 15 1 0 2 3 1 0 3 4 1 0 3 47 1 0 3 48 1 0 4 5 1 0 4 49 1 0 4 50 1 0 5 6 1 0 5 7 1 0 5 43 1 0 7 8 1 0 7 10 1 0 7 42 1 0 8 9 1 0 8 51 1 0 8 52 1 0 9 53 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 54 1 0 12 55 1 0 13 14 1 0 13 56 1 0 13 57 1 0 14 20 1 0 14 15 1 0 14 41 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 58 1 0 17 59 1 0 18 19 2 0 18 60 1 0 19 25 1 0 19 20 1 0 20 21 1 0 20 40 1 0 21 22 1 0 21 61 1 0 21 62 1 0 22 23 1 0 22 24 1 0 22 39 1 0 24 32 1 0 24 25 1 0 24 37 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 63 1 0 27 64 1 0 28 29 1 0 28 30 1 0 28 36 1 0 29 65 1 0 29 66 1 0 29 67 1 0 30 31 1 0 30 32 1 0 30 35 1 0 32 33 1 0 32 34 1 0 34 68 1 0 35 69 1 0 36 70 1 0 36 71 1 0 36 72 1 0 37 38 1 0 37 73 1 0 37 74 1 0 38 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 40 79 1 0 41 80 1 0 41 81 1 0 41 82 1 0 42 83 1 0 42 84 1 0 42 85 1 0 43 86 1 0 M END > Phyto_00437 > Gymnemagenin $$$$ Phyto_00438 SciTegic07211614013D 54 56 0 0 0 0 999 V2000 -6.6615 -0.2584 -1.3943 C 0 0 -5.5650 -0.1318 -0.5371 C 0 0 -5.5363 -0.8420 0.6663 C 0 0 -6.5975 -1.6576 1.0112 C 0 0 -7.6885 -1.7822 0.1550 C 0 0 -7.7169 -1.0807 -1.0475 C 0 0 -8.7843 -1.2043 -1.8811 O 0 0 -8.7276 -2.5896 0.4938 O 0 0 -6.5732 -2.3439 2.1851 O 0 0 -4.4374 0.7449 -0.9045 C 0 0 -4.4612 1.3579 -1.9533 O 0 0 -3.3808 0.8660 -0.0771 O 0 0 -2.3074 1.7462 -0.5032 C 0 0 -1.2042 1.7554 0.5569 C 0 0 2 0 0 0 -1.6133 2.0384 1.5268 H 0 0 -0.0688 2.7238 0.1458 C 0 0 2 0 0 0 -0.0538 2.8606 -0.9355 H 0 0 1.2175 2.0105 0.6191 C 0 0 1 0 0 0 0.7099 0.6979 1.2561 C 0 0 -0.5727 0.4589 0.6365 O 0 0 0.5608 0.8556 2.6685 O 0 0 2.1326 1.7105 -0.5698 C 0 0 3.2523 0.8996 -0.1262 O 0 0 4.1584 0.5453 -1.0586 C 0 0 4.0167 0.9042 -2.2107 O 0 0 5.3221 -0.2781 -0.6805 C 0 0 5.4894 -0.6868 0.6455 C 0 0 6.5786 -1.4620 0.9961 C 0 0 7.5139 -1.8277 0.0315 C 0 0 7.3525 -1.4175 -1.2894 C 0 0 6.2627 -0.6462 -1.6465 C 0 0 8.2679 -1.7765 -2.2290 O 0 0 8.5863 -2.5859 0.3799 O 0 0 6.7396 -1.8640 2.2853 O 0 0 1.9029 2.8054 1.5888 O 0 0 -0.2170 3.9810 0.8088 O 0 0 -6.6844 0.2861 -2.3268 H 0 0 -4.6882 -0.7494 1.3285 H 0 0 -8.6978 -1.9183 -2.5276 H 0 0 -8.6334 -3.5017 0.1867 H 0 0 -6.1710 -3.2209 2.1198 H 0 0 -2.6956 2.7565 -0.6324 H 0 0 -1.8994 1.3900 -1.4491 H 0 0 1.3956 -0.1204 1.0366 H 0 0 0.2444 0.0621 3.1216 H 0 0 1.5720 1.1699 -1.3325 H 0 0 2.5045 2.6462 -0.9872 H 0 0 4.7663 -0.4002 1.3947 H 0 0 6.1378 -0.3286 -2.6712 H 0 0 8.9953 -1.1474 -2.3299 H 0 0 9.3593 -2.0725 0.6518 H 0 0 7.2488 -1.2473 2.8289 H 0 0 2.7027 2.3921 1.9418 H 0 0 -1.0087 4.4717 0.5490 H 0 0 1 6 1 0 1 2 2 0 1 37 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 38 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 7 39 1 0 8 40 1 0 9 41 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 42 1 0 13 43 1 0 14 15 1 0 14 20 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 36 1 0 18 19 1 0 18 22 1 0 18 35 1 0 19 20 1 0 19 21 1 0 19 44 1 0 21 45 1 0 22 23 1 0 22 46 1 0 22 47 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 31 1 0 26 27 2 0 27 28 1 0 27 48 1 0 28 29 2 0 28 34 1 0 29 30 1 0 29 33 1 0 30 31 2 0 30 32 1 0 31 49 1 0 32 50 1 0 33 51 1 0 34 52 1 0 35 53 1 0 36 54 1 0 M END > Phyto_00438 > Hamamelitannin $$$$ Phyto_00439 SciTegic07211614013D 30 32 0 0 0 0 999 V2000 -3.2265 -2.4434 0.0879 C 0 0 -2.8471 -0.9859 0.0354 C 0 0 -1.5012 -0.5900 0.0583 C 0 0 -1.1553 0.7839 0.1143 C 0 0 0.2108 0.8481 0.0751 C 0 0 1.1444 1.9060 0.0854 C 0 0 2.4637 1.5611 0.0412 C 0 0 2.9065 0.2375 -0.0116 C 0 0 2.0593 -0.8391 -0.0256 C 0 0 0.6774 -0.5606 0.0165 C 0 0 -0.3881 -1.3352 0.0135 N 0 0 4.2449 0.0060 -0.0507 O 0 0 4.6659 -1.3585 -0.1043 C 0 0 -2.2034 1.8629 0.2021 C 0 0 -3.4930 1.3405 -0.4358 C 0 0 -3.7842 -0.0311 -0.0390 N 0 0 -4.3119 -2.5378 0.0555 H 0 0 -2.7910 -2.9632 -0.7655 H 0 0 -2.8509 -2.8836 1.0117 H 0 0 0.8300 2.9384 0.1266 H 0 0 3.2014 2.3499 0.0478 H 0 0 2.4317 -1.8520 -0.0673 H 0 0 4.2611 -1.8287 -1.0005 H 0 0 5.7547 -1.4020 -0.1314 H 0 0 4.3031 -1.8857 0.7781 H 0 0 -1.8627 2.7489 -0.3336 H 0 0 -2.3865 2.1113 1.2475 H 0 0 -3.3935 1.3818 -1.5204 H 0 0 -4.3214 1.9805 -0.1319 H 0 0 -4.6989 -0.2629 0.1858 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 16 1 0 2 3 2 0 3 11 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 10 1 0 5 6 1 0 6 7 2 0 6 20 1 0 7 8 1 0 7 21 1 0 8 9 2 0 8 12 1 0 9 10 1 0 9 22 1 0 10 11 2 0 12 13 1 0 13 23 1 0 13 24 1 0 13 25 1 0 14 15 1 0 14 26 1 0 14 27 1 0 15 16 1 0 15 28 1 0 15 29 1 0 16 30 1 0 M END > Phyto_00439 > Harmaline $$$$ Phyto_00440 SciTegic07211614013D 27 29 0 0 0 0 999 V2000 3.1866 -2.1735 -0.0921 C 0 0 2.6207 -0.7782 -0.0294 C 0 0 1.2473 -0.5629 -0.0255 C 0 0 0.7158 0.7343 -0.1085 C 0 0 -0.6591 0.6260 -0.0662 C 0 0 -1.6807 1.6021 -0.0864 C 0 0 -2.9681 1.1591 -0.0332 C 0 0 -3.2844 -0.2087 0.0391 C 0 0 -4.5655 -0.5764 0.0873 O 0 0 -2.2892 -1.1978 0.0611 C 0 0 -0.9730 -0.7671 0.0088 C 0 0 0.2015 -1.4676 0.0145 N 0 0 1.6034 1.9467 -0.2380 C 0 0 2.9569 1.6249 0.4011 C 0 0 3.4314 0.2970 0.0301 N 0 0 3.3276 -2.4619 -1.1338 H 0 0 4.1456 -2.2002 0.4253 H 0 0 2.4959 -2.8675 0.3868 H 0 0 -1.4505 2.6558 -0.1420 H 0 0 -3.7708 1.8816 -0.0467 H 0 0 -2.5377 -2.2474 0.1166 H 0 0 0.2867 -2.4335 0.0420 H 0 0 1.7432 2.1885 -1.2916 H 0 0 1.1467 2.7926 0.2758 H 0 0 3.6875 2.3661 0.0770 H 0 0 2.8581 1.6750 1.4854 H 0 0 4.3707 0.1825 -0.1831 H 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 15 1 0 2 3 2 0 3 12 1 0 3 4 1 0 4 5 2 0 4 13 1 0 5 11 1 0 5 6 1 0 6 7 2 0 6 19 1 0 7 8 1 0 7 20 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 21 1 0 11 12 1 0 12 22 1 0 13 14 1 0 13 23 1 0 13 24 1 0 14 15 1 0 14 25 1 0 14 26 1 0 15 27 1 0 M END > Phyto_00440 > Harmalol $$$$ Phyto_00441 SciTegic07211614013D 28 30 0 0 0 0 999 V2000 -3.7304 2.0320 -0.0006 C 0 0 -3.1182 0.6549 -0.0001 C 0 0 -3.8981 -0.4066 0.0000 N 0 0 -3.4194 -1.6384 0.0004 C 0 0 -2.0608 -1.8725 0.0007 C 0 0 -1.1925 -0.7811 0.0001 C 0 0 -1.7357 0.5154 -0.0003 C 0 0 -0.6926 1.4226 -0.0008 N 0 0 0.5205 0.7578 -0.0008 C 0 0 0.2699 -0.6239 -0.0002 C 0 0 1.3331 -1.5259 0.0000 C 0 0 2.6284 -1.0602 -0.0004 C 0 0 2.8806 0.3086 -0.0010 C 0 0 1.8348 1.2132 0.0041 C 0 0 4.1626 0.7588 -0.0009 O 0 0 5.1966 -0.2276 -0.0002 C 0 0 -3.8781 2.3636 -1.0283 H 0 0 -4.6911 2.0027 0.5134 H 0 0 -3.0646 2.7257 0.5129 H 0 0 -4.1030 -2.4745 0.0008 H 0 0 -1.6762 -2.8817 0.0007 H 0 0 -0.7965 2.3870 -0.0006 H 0 0 1.1405 -2.5886 0.0001 H 0 0 3.4517 -1.7592 -0.0006 H 0 0 2.0385 2.2738 0.0082 H 0 0 5.1046 -0.8497 0.8900 H 0 0 6.1688 0.2652 -0.0003 H 0 0 5.1050 -0.8505 -0.8900 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 7 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 21 1 0 6 10 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 22 1 0 9 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 2 0 13 15 1 0 14 25 1 0 15 16 1 0 16 26 1 0 16 27 1 0 16 28 1 0 M END > Phyto_00441 > Harmine $$$$ Phyto_00442 SciTegic07211614013D 49 51 0 0 0 0 999 V2000 -2.7488 1.9052 1.3429 C 0 0 -3.2309 1.3540 -0.0005 C 0 0 2 0 0 0 -4.5676 0.6135 0.1828 C 0 0 -4.3306 -0.8418 -0.2695 C 0 0 2 0 0 0 -4.8728 -1.5338 0.3748 H 0 0 -2.8022 -1.0479 -0.1204 C 0 0 1 0 0 0 -2.2253 0.3207 -0.5376 C 0 0 2 0 0 0 -2.1399 0.3992 -1.6214 H 0 0 -0.8631 0.5261 0.1209 C 0 0 1 0 0 0 -0.4673 1.5026 -0.1582 H 0 0 -1.0108 0.4590 1.5409 O 0 0 -1.6716 -0.6128 2.0374 C 0 0 -2.4970 -1.3269 1.3222 C 0 0 0.0363 -0.4956 -0.3143 O 0 0 1.3748 -0.3317 0.1588 C 0 0 1 0 0 0 1.3691 -0.2539 1.2460 H 0 0 2.2167 -1.5391 -0.2623 C 0 0 1 0 0 0 2.1897 -1.6415 -1.3471 H 0 0 3.6629 -1.3280 0.1962 C 0 0 2 0 0 0 3.6979 -1.2758 1.2844 H 0 0 4.1888 -0.0173 -0.3970 C 0 0 1 0 0 0 4.2017 -0.0890 -1.4845 H 0 0 3.2708 1.1312 0.0293 C 0 0 2 0 0 0 3.2899 1.2282 1.1148 H 0 0 1.9360 0.8572 -0.4013 O 0 0 3.7550 2.4350 -0.6084 C 0 0 2.9703 3.5246 -0.1194 O 0 0 5.5133 0.2257 0.0813 O 0 0 4.4714 -2.4159 -0.2564 O 0 0 1.6915 -2.7220 0.3434 O 0 0 -2.3321 -2.0921 -0.9751 O 0 0 -4.7266 -1.0118 -1.6320 O 0 0 -3.3866 2.4196 -0.9398 O 0 0 -1.7220 2.2575 1.2437 H 0 0 -3.3892 2.7332 1.6468 H 0 0 -2.7916 1.1177 2.0952 H 0 0 -4.8656 0.6349 1.2311 H 0 0 -5.3381 1.0755 -0.4344 H 0 0 -1.5083 -0.8888 3.0687 H 0 0 -2.9873 -2.1652 1.7945 H 0 0 4.8020 2.5977 -0.3524 H 0 0 3.6516 2.3701 -1.6915 H 0 0 3.2223 4.3848 -0.4822 H 0 0 6.1480 -0.4663 -0.1495 H 0 0 4.1947 -3.2787 0.0813 H 0 0 0.7771 -2.9175 0.0969 H 0 0 -2.6707 -2.9689 -0.7478 H 0 0 -5.6646 -0.8409 -1.7932 H 0 0 -4.0088 3.1042 -0.6585 H 0 0 1 2 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 7 1 0 2 3 1 0 2 33 1 0 3 4 1 0 3 37 1 0 3 38 1 0 4 5 1 0 4 6 1 0 4 32 1 0 6 13 1 0 6 7 1 0 6 31 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 14 1 0 11 12 1 0 12 13 2 0 12 39 1 0 13 40 1 0 14 15 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 30 1 0 19 20 1 0 19 21 1 0 19 29 1 0 21 22 1 0 21 23 1 0 21 28 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 26 41 1 0 26 42 1 0 27 43 1 0 28 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 32 48 1 0 33 49 1 0 M END > Phyto_00442 > Harpagide $$$$ Phyto_00443 SciTegic07211614013D 65 68 0 0 0 0 999 V2000 -0.8244 -1.6451 1.7731 C 0 0 -1.0367 -1.7755 0.2635 C 0 0 2 0 0 0 -1.5389 -3.1908 -0.0905 C 0 0 -0.2967 -4.0084 -0.4931 C 0 0 2 0 0 0 -0.1756 -4.8569 0.1803 H 0 0 0.9166 -3.0609 -0.3731 C 0 0 1 0 0 0 0.3087 -1.6478 -0.4843 C 0 0 2 0 0 0 0.1507 -1.3721 -1.5270 H 0 0 1.1985 -0.6275 0.2191 C 0 0 1 0 0 0 0.7413 0.3599 0.1542 H 0 0 1.3517 -1.0201 1.5974 O 0 0 1.7271 -2.2972 1.8382 C 0 0 1.5481 -3.2578 0.9740 C 0 0 2.4821 -0.6013 -0.4085 O 0 0 3.3588 0.4044 0.1033 C 0 0 1 0 0 0 3.4545 0.2882 1.1828 H 0 0 4.7360 0.2616 -0.5499 C 0 0 1 0 0 0 4.6353 0.3373 -1.6326 H 0 0 5.6519 1.3792 -0.0417 C 0 0 2 0 0 0 5.7942 1.2750 1.0340 H 0 0 5.0028 2.7334 -0.3439 C 0 0 1 0 0 0 4.9075 2.8590 -1.4224 H 0 0 3.6153 2.7807 0.3013 C 0 0 2 0 0 0 3.7146 2.6957 1.3835 H 0 0 2.8251 1.6969 -0.1914 O 0 0 2.9360 4.1068 -0.0463 C 0 0 1.6907 4.2006 0.6485 O 0 0 5.8135 3.7825 0.1893 O 0 0 6.9170 1.2977 -0.7013 O 0 0 5.2970 -1.0077 -0.2089 O 0 0 1.8542 -3.2967 -1.4254 O 0 0 -0.4269 -4.4681 -1.8399 O 0 0 -1.9605 -0.7875 -0.1973 O 0 0 -3.1960 -0.8043 0.3442 C 0 0 -3.4802 -1.6359 1.1850 O 0 0 -4.1935 0.1774 -0.0797 C 0 0 -5.4291 0.1606 0.4619 C 0 0 -6.4330 1.1486 0.0352 C 0 0 -6.1083 2.1101 -0.9271 C 0 0 -7.0529 3.0353 -1.3180 C 0 0 -8.3192 3.0150 -0.7598 C 0 0 -8.6482 2.0670 0.1935 C 0 0 -7.7149 1.1345 0.5943 C 0 0 -1.7845 -1.7225 2.2831 H 0 0 -0.1648 -2.4416 2.1174 H 0 0 -0.3725 -0.6781 1.9942 H 0 0 -2.0217 -3.6432 0.7758 H 0 0 -2.2388 -3.1408 -0.9246 H 0 0 2.1934 -2.5308 2.7839 H 0 0 1.8726 -4.2520 1.2436 H 0 0 3.5807 4.9341 0.2504 H 0 0 2.7570 4.1528 -1.1205 H 0 0 1.2041 5.0180 0.4749 H 0 0 6.7084 3.8123 -0.1759 H 0 0 7.3848 0.4644 -0.5531 H 0 0 4.7656 -1.7626 -0.4965 H 0 0 2.2638 -4.1722 -1.3985 H 0 0 -1.1722 -5.0680 -1.9804 H 0 0 -3.9412 0.9158 -0.8263 H 0 0 -5.6815 -0.5778 1.2085 H 0 0 -5.1205 2.1274 -1.3633 H 0 0 -6.8041 3.7778 -2.0618 H 0 0 -9.0547 3.7426 -1.0699 H 0 0 -9.6385 2.0574 0.6242 H 0 0 -7.9731 0.3953 1.3382 H 0 0 1 2 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 7 1 0 2 3 1 0 2 33 1 0 3 4 1 0 3 47 1 0 3 48 1 0 4 5 1 0 4 6 1 0 4 32 1 0 6 13 1 0 6 7 1 0 6 31 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 14 1 0 11 12 1 0 12 13 2 0 12 49 1 0 13 50 1 0 14 15 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 30 1 0 19 20 1 0 19 21 1 0 19 29 1 0 21 22 1 0 21 23 1 0 21 28 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 26 51 1 0 26 52 1 0 27 53 1 0 28 54 1 0 29 55 1 0 30 56 1 0 31 57 1 0 32 58 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 2 0 36 59 1 0 37 38 1 0 37 60 1 0 38 43 1 0 38 39 2 0 39 40 1 0 39 61 1 0 40 41 2 0 40 62 1 0 41 42 1 0 41 63 1 0 42 43 2 0 42 64 1 0 43 65 1 0 M END > Phyto_00443 > Harpagoside $$$$ Phyto_00444 SciTegic07211614013D 75 79 0 0 0 0 999 V2000 -3.6428 -3.8392 1.3190 C 0 0 -4.0800 -2.3798 1.1772 C 0 0 -5.3326 -2.3055 0.3017 C 0 0 -2.9552 -1.5712 0.5278 C 0 0 -3.3924 -0.1119 0.3860 C 0 0 -2.2236 0.7215 -0.1435 C 0 0 1 0 0 0 -2.6645 2.1786 -0.2967 C 0 0 -3.7708 2.2642 -1.3163 C 0 0 -4.0910 1.2827 -1.9441 O 0 0 -4.4005 3.4307 -1.5271 O 0 0 -5.4561 3.4392 -2.5241 C 0 0 -1.0720 0.6443 0.8255 C 0 0 -1.2785 0.4027 1.9912 O 0 0 0.1831 0.8440 0.3935 O 0 0 1.2426 0.7544 1.3823 C 0 0 1 0 0 0 0.9482 0.1024 2.2047 H 0 0 2.5591 0.2613 0.7341 C 0 0 1 0 0 0 3.1700 -0.0275 1.5894 H 0 0 2.3732 -0.9740 -0.0426 C 0 0 2.6767 -2.1498 0.6790 C 0 0 2.4446 -3.3776 0.0976 C 0 0 1.9003 -3.4654 -1.1932 C 0 0 1.6388 -2.3177 -1.9141 C 0 0 1.9389 -1.0746 -1.3352 C 0 0 1.8708 0.0699 -2.2989 C 0 0 2.9771 1.0594 -2.1390 C 0 0 2.8152 2.0201 -1.0763 N 0 0 3.1736 1.5301 0.2529 C 0 0 2 0 0 0 4.7142 1.5152 0.2808 C 0 0 5.1186 2.5990 -0.7453 C 0 0 3.7804 3.1443 -1.2951 C 0 0 2.6966 2.5730 1.2663 C 0 0 1.6229 2.1343 1.8920 C 0 0 0.9527 2.8175 2.8536 O 0 0 1.4585 4.1068 3.2055 C 0 0 1.7245 -4.7681 -1.5072 O 0 0 1.8212 -5.4846 -0.2587 C 0 0 2.6334 -4.6302 0.5733 O 0 0 -1.8123 0.2122 -1.4137 O 0 0 -4.3691 -1.8416 2.4690 O 0 0 -2.7505 -3.8921 1.9427 H 0 0 -3.4223 -4.2498 0.3336 H 0 0 -4.4442 -4.4153 1.7816 H 0 0 -6.1340 -2.8816 0.7644 H 0 0 -5.6441 -1.2658 0.2007 H 0 0 -5.1121 -2.7161 -0.6836 H 0 0 -2.0628 -1.6242 1.1515 H 0 0 -2.7347 -1.9818 -0.4575 H 0 0 -4.2284 -0.0491 -0.3106 H 0 0 -3.7005 0.2712 1.3588 H 0 0 -3.0243 2.5521 0.6621 H 0 0 -1.8185 2.7813 -0.6270 H 0 0 -5.0449 3.1495 -3.4911 H 0 0 -6.2351 2.7340 -2.2345 H 0 0 -5.8807 4.4406 -2.5952 H 0 0 3.0868 -2.0873 1.6762 H 0 0 1.2112 -2.3750 -2.9042 H 0 0 1.9032 -0.3272 -3.3135 H 0 0 0.9204 0.5852 -2.1604 H 0 0 3.9020 0.5102 -1.9631 H 0 0 3.0843 1.6043 -3.0769 H 0 0 5.0924 0.5397 -0.0248 H 0 0 5.0828 1.7728 1.2737 H 0 0 5.7077 2.1585 -1.5498 H 0 0 5.6805 3.3951 -0.2569 H 0 0 3.8679 3.3718 -2.3575 H 0 0 3.4702 4.0284 -0.7380 H 0 0 3.1702 3.5274 1.4429 H 0 0 0.8320 4.5429 3.9835 H 0 0 2.4796 4.0083 3.5740 H 0 0 1.4498 4.7526 2.3274 H 0 0 0.8333 -5.6195 0.1817 H 0 0 2.3088 -6.4479 -0.4078 H 0 0 -1.5191 -0.7090 -1.3919 H 0 0 -3.6184 -1.8566 3.0783 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 3 1 0 2 4 1 0 2 40 1 0 3 44 1 0 3 45 1 0 3 46 1 0 4 5 1 0 4 47 1 0 4 48 1 0 5 6 1 0 5 49 1 0 5 50 1 0 6 7 1 0 6 12 1 0 6 39 1 0 7 8 1 0 7 51 1 0 7 52 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 53 1 0 11 54 1 0 11 55 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 33 1 0 15 17 1 0 17 18 1 0 17 28 1 0 17 19 1 0 19 24 1 0 19 20 2 0 20 21 1 0 20 56 1 0 21 38 1 0 21 22 2 0 22 23 1 0 22 36 1 0 23 24 2 0 23 57 1 0 24 25 1 0 25 26 1 0 25 58 1 0 25 59 1 0 26 27 1 0 26 60 1 0 26 61 1 0 27 31 1 0 27 28 1 0 28 29 1 0 28 32 1 0 29 30 1 0 29 62 1 0 29 63 1 0 30 31 1 0 30 64 1 0 30 65 1 0 31 66 1 0 31 67 1 0 32 33 2 0 32 68 1 0 33 34 1 0 34 35 1 0 35 69 1 0 35 70 1 0 35 71 1 0 36 37 1 0 37 38 1 0 37 72 1 0 37 73 1 0 39 74 1 0 40 75 1 0 M END > Phyto_00444 > Harringtonine $$$$ Phyto_00445 SciTegic07211614013D 52 54 0 0 0 0 999 V2000 -0.9734 -3.9677 0.1871 C 0 0 -1.6999 -2.6524 -0.1012 C 0 0 1 0 0 0 -1.9118 -2.5586 -1.1662 H 0 0 -3.0023 -2.5571 0.7213 C 0 0 -3.1305 -1.1182 1.1759 C 0 0 -1.9290 -0.3613 0.6323 C 0 0 1 0 0 0 -1.4653 0.6043 1.5782 O 0 0 -0.8642 -1.4506 0.3940 C 0 0 2 0 0 0 -0.3324 -1.6974 1.3130 H 0 0 0.1078 -1.0077 -0.6938 C 0 0 2 0 0 0 0.8363 -1.7982 -0.8742 H 0 0 0.7858 0.1778 -0.2731 O 0 0 1.8045 0.6158 -1.1744 C 0 0 1 0 0 0 1.3795 0.7411 -2.1703 H 0 0 2.3743 1.9519 -0.6906 C 0 0 1 0 0 0 3.1227 2.3066 -1.3992 H 0 0 1.3202 2.9112 -0.5874 O 0 0 3.0228 1.7541 0.6829 C 0 0 2 0 0 0 2.2655 1.4477 1.4045 H 0 0 3.6217 2.9794 1.1096 O 0 0 4.0979 0.6682 0.5761 C 0 0 1 0 0 0 4.8812 0.9970 -0.1068 H 0 0 4.6598 0.4240 1.8671 O 0 0 3.4615 -0.6183 0.0434 C 0 0 2 0 0 0 2.7064 -0.9687 0.7471 H 0 0 4.5405 -1.6902 -0.1230 C 0 0 3.9309 -2.9237 -0.5089 O 0 0 2.8498 -0.3575 -1.2214 O 0 0 -0.6262 -0.7372 -1.9174 O 0 0 -1.6845 0.0856 -1.8155 C 0 0 -2.3202 0.2904 -0.6615 C 0 0 -3.4269 1.1731 -0.6565 C 0 0 -4.0973 1.4080 0.4907 O 0 0 -5.2038 2.3097 0.4225 C 0 0 -3.7736 1.7200 -1.6865 O 0 0 -4.0229 -0.6569 1.8460 O 0 0 -0.8136 -4.0668 1.2607 H 0 0 -1.5776 -4.8021 -0.1689 H 0 0 -0.0113 -3.9712 -0.3253 H 0 0 -3.8558 -2.8289 0.1002 H 0 0 -2.9456 -3.2175 1.5866 H 0 0 -2.0995 1.3107 1.7622 H 0 0 0.8643 3.0859 -1.4220 H 0 0 2.9972 3.7123 1.1988 H 0 0 5.0809 1.1979 2.2656 H 0 0 5.0673 -1.8252 0.8217 H 0 0 5.2473 -1.3781 -0.8917 H 0 0 4.5571 -3.6501 -0.6327 H 0 0 -2.0324 0.5987 -2.6999 H 0 0 -5.9455 1.9226 -0.2762 H 0 0 -5.6527 2.4093 1.4107 H 0 0 -4.8571 3.2850 0.0809 H 0 0 1 2 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 3 1 0 2 8 1 0 2 4 1 0 4 5 1 0 4 40 1 0 4 41 1 0 5 6 1 0 5 36 2 0 6 31 1 0 6 7 1 0 6 8 1 0 7 42 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 29 1 0 12 13 1 0 13 14 1 0 13 28 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 43 1 0 18 19 1 0 18 20 1 0 18 21 1 0 20 44 1 0 21 22 1 0 21 23 1 0 21 24 1 0 23 45 1 0 24 25 1 0 24 26 1 0 24 28 1 0 26 27 1 0 26 46 1 0 26 47 1 0 27 48 1 0 29 30 1 0 30 31 2 0 30 49 1 0 31 32 1 0 32 33 1 0 32 35 2 0 33 34 1 0 34 50 1 0 34 51 1 0 34 52 1 0 M END > Phyto_00445 > Hastatoside $$$$ Phyto_00446 SciTegic07211614013D 82 86 0 0 0 0 999 V2000 2.8258 0.8642 1.8921 C 0 0 2.5710 -0.2309 0.8624 C 0 0 2 0 0 0 3.1226 -1.5515 1.4310 C 0 0 4.6332 -1.4335 1.6192 C 0 0 5.3124 -1.2142 0.2734 C 0 0 1 0 0 0 5.1532 -2.0965 -0.3566 H 0 0 4.7686 0.0152 -0.4555 C 0 0 1 0 0 0 3.2583 0.0476 -0.4671 C 0 0 2 0 0 0 2.9316 -0.7742 -1.1542 H 0 0 2.6951 1.3350 -1.0679 C 0 0 1.2314 1.0606 -1.4464 C 0 0 0.4164 0.6687 -0.2218 C 0 0 2 0 0 0 1.0747 -0.4215 0.6078 C 0 0 2 0 0 0 0.9885 -1.3846 0.0609 H 0 0 0.3084 -0.5934 1.9195 C 0 0 -1.1594 -0.7291 1.6344 C 0 0 -1.7394 -0.3422 0.5273 C 0 0 -0.9806 0.1873 -0.6494 C 0 0 1 0 0 0 -1.7220 1.2783 -1.4019 C 0 0 -3.2172 0.9959 -1.5248 C 0 0 -3.8468 0.7817 -0.1535 C 0 0 2 0 0 0 -3.2536 -0.4660 0.4930 C 0 0 1 0 0 0 -3.6131 -0.5359 1.5313 H 0 0 -3.6484 -1.7235 -0.2703 C 0 0 -5.1670 -1.8563 -0.3808 C 0 0 -5.7478 -0.6113 -1.0471 C 0 0 -5.3636 0.6475 -0.2822 C 0 0 -5.7851 -2.0642 1.0001 C 0 0 -5.4907 -3.0776 -1.2567 C 0 0 -3.5617 1.9768 0.7278 C 0 0 -2.9487 1.8344 1.7592 O 0 0 -3.9896 3.1960 0.3643 O 0 0 -0.7868 -0.9831 -1.6279 C 0 0 0.2081 1.9292 0.6369 C 0 0 5.3880 1.2841 0.1287 C 0 0 5.2619 -0.0966 -1.9201 C 0 0 6.6906 -0.1162 -1.9413 O 0 0 6.7209 -1.0479 0.4734 O 0 0 2.2216 0.6762 2.7796 H 0 0 3.8811 0.8677 2.1651 H 0 0 2.5571 1.8316 1.4677 H 0 0 2.6466 -1.7471 2.3920 H 0 0 2.8997 -2.3578 0.7343 H 0 0 4.8864 -0.6366 2.3103 H 0 0 5.0020 -2.3777 2.0474 H 0 0 2.7501 2.1666 -0.3786 H 0 0 3.2370 1.5890 -1.9821 H 0 0 0.8136 1.9755 -1.8794 H 0 0 1.2353 0.2833 -2.2049 H 0 0 0.4632 0.2327 2.6047 H 0 0 0.6514 -1.5123 2.4122 H 0 0 -1.7919 -1.1387 2.4102 H 0 0 -1.3103 1.3180 -2.4309 H 0 0 -1.5760 2.2659 -0.9809 H 0 0 -3.3803 0.1131 -2.1454 H 0 0 -3.7020 1.8476 -2.0138 H 0 0 -3.2469 -2.6022 0.2414 H 0 0 -3.2393 -1.6930 -1.2817 H 0 0 -5.3783 -0.5453 -2.0741 H 0 0 -6.8392 -0.6972 -1.0779 H 0 0 -5.7465 1.5227 -0.8223 H 0 0 -5.8108 0.6410 0.7117 H 0 0 -6.8636 -2.1873 0.9006 H 0 0 -5.5747 -1.1974 1.6266 H 0 0 -5.3584 -2.9562 1.4586 H 0 0 -6.5718 -3.1831 -1.3478 H 0 0 -5.0543 -2.9410 -2.2461 H 0 0 -5.0756 -3.9745 -0.7971 H 0 0 -3.7835 3.9293 0.9600 H 0 0 -0.1265 -0.6737 -2.4381 H 0 0 -0.3438 -1.8279 -1.1006 H 0 0 -1.7527 -1.2771 -2.0385 H 0 0 -0.3022 1.6589 1.5613 H 0 0 1.1757 2.3725 0.8723 H 0 0 -0.3966 2.6489 0.0850 H 0 0 6.4555 1.3016 -0.0906 H 0 0 4.9116 2.1584 -0.3148 H 0 0 5.2386 1.2975 1.2084 H 0 0 4.8793 -1.0160 -2.3632 H 0 0 4.9018 0.7592 -2.4911 H 0 0 7.0699 -0.1848 -2.8282 H 0 0 7.1512 -1.8067 0.8909 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 8 1 0 2 13 1 0 2 3 1 0 3 4 1 0 3 42 1 0 3 43 1 0 4 5 1 0 4 44 1 0 4 45 1 0 5 6 1 0 5 7 1 0 5 38 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 46 1 0 10 47 1 0 11 12 1 0 11 48 1 0 11 49 1 0 12 18 1 0 12 13 1 0 12 34 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 50 1 0 15 51 1 0 16 17 2 0 16 52 1 0 17 22 1 0 17 18 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 53 1 0 19 54 1 0 20 21 1 0 20 55 1 0 20 56 1 0 21 27 1 0 21 22 1 0 21 30 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 57 1 0 24 58 1 0 25 26 1 0 25 28 1 0 25 29 1 0 26 27 1 0 26 59 1 0 26 60 1 0 27 61 1 0 27 62 1 0 28 63 1 0 28 64 1 0 28 65 1 0 29 66 1 0 29 67 1 0 29 68 1 0 30 31 2 0 30 32 1 0 32 69 1 0 33 70 1 0 33 71 1 0 33 72 1 0 34 73 1 0 34 74 1 0 34 75 1 0 35 76 1 0 35 77 1 0 35 78 1 0 36 37 1 0 36 79 1 0 36 80 1 0 37 81 1 0 38 82 1 0 M END > Phyto_00446 > Hederagenin $$$$ Phyto_00447 SciTegic07211614013D 36 37 0 0 0 0 999 V2000 2.7864 -0.8024 0.8190 C 0 0 1.5791 -0.2296 0.5118 C 0 0 1.5254 0.8760 -0.3304 C 0 0 2.6951 1.4099 -0.8605 C 0 0 3.9080 0.8478 -0.5553 C 0 0 3.9676 -0.2654 0.2921 C 0 0 5.2639 -0.8714 0.6224 C 0 0 6.2849 -0.4108 0.1570 O 0 0 0.3278 1.4352 -0.6362 O 0 0 -0.8340 0.8373 -0.0577 C 0 0 1 0 0 0 -0.7213 0.7976 1.0257 H 0 0 -2.0678 1.6715 -0.4123 C 0 0 1 0 0 0 -2.1575 1.7466 -1.4960 H 0 0 -3.3156 0.9920 0.1601 C 0 0 1 0 0 0 -4.2034 1.5507 -0.1363 H 0 0 -3.4024 -0.4360 -0.3873 C 0 0 1 0 0 0 -3.5209 -0.4044 -1.4704 H 0 0 -2.1171 -1.1888 -0.0336 C 0 0 2 0 0 0 -2.0212 -1.2552 1.0501 H 0 0 -0.9930 -0.4875 -0.5692 O 0 0 -2.1707 -2.5974 -0.6284 C 0 0 -1.0258 -3.3385 -0.2017 O 0 0 -4.5229 -1.1038 0.1963 O 0 0 -3.2272 0.9529 1.5858 O 0 0 -1.9369 2.9796 0.1478 O 0 0 2.8267 -1.6638 1.4692 H 0 0 0.6679 -0.6404 0.9208 H 0 0 2.6480 2.2684 -1.5140 H 0 0 4.8156 1.2627 -0.9681 H 0 0 5.3078 -1.7299 1.2762 H 0 0 -3.0762 -3.1007 -0.2896 H 0 0 -2.1766 -2.5324 -1.7165 H 0 0 -0.9937 -4.2431 -0.5418 H 0 0 -5.3721 -0.6777 0.0165 H 0 0 -3.1623 1.8243 1.9999 H 0 0 -1.1634 3.4668 -0.1674 H 0 0 1 6 1 0 1 2 2 0 1 26 1 0 2 3 1 0 2 27 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 28 1 0 5 6 2 0 5 29 1 0 6 7 1 0 7 8 2 0 7 30 1 0 9 10 1 0 10 11 1 0 10 20 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 25 1 0 14 15 1 0 14 16 1 0 14 24 1 0 16 17 1 0 16 18 1 0 16 23 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 21 31 1 0 21 32 1 0 22 33 1 0 23 34 1 0 24 35 1 0 25 36 1 0 M END > Phyto_00447 > Helicid $$$$ Phyto_00448 SciTegic07211614013D 49 50 0 0 0 0 999 V2000 3.6637 -0.8088 2.0292 C 0 0 3.9185 -0.2705 0.6199 C 0 0 2 0 0 0 4.7912 0.3824 0.6326 H 0 0 2.6968 0.5203 0.1475 C 0 0 1 0 0 0 2.9340 1.0216 -1.2785 C 0 0 1.7209 1.8299 -1.7433 C 0 0 4.1796 1.9096 -1.3063 C 0 0 1.4817 -0.3709 0.1711 C 0 0 1.6093 -1.5689 0.0794 O 0 0 0.2578 0.1663 0.2939 O 0 0 -0.8667 -0.7522 0.3092 C 0 0 -2.1491 0.0261 0.4528 C 0 0 -2.2365 1.3296 0.5484 C 0 0 -3.6890 1.7273 0.6828 C 0 0 -4.3915 0.4908 1.0930 N 0 0 -3.5363 -0.5769 0.5083 C 0 0 1 0 0 0 -3.5731 -1.4964 1.0925 H 0 0 -4.0437 -0.7885 -0.9292 C 0 0 2 0 0 0 -3.3815 -0.2916 -1.6382 H 0 0 -5.4453 -0.1558 -0.9796 C 0 0 -5.7042 0.3922 0.4334 C 0 0 -4.1212 -2.1847 -1.2236 O 0 0 2.4864 1.6356 1.0157 O 0 0 4.1532 -1.3622 -0.2718 O 0 0 5.5271 -1.7405 -0.3783 C 0 0 4.5341 -1.3721 2.3658 H 0 0 3.4847 0.0239 2.7094 H 0 0 2.7910 -1.4617 2.0165 H 0 0 3.0798 0.1702 -1.9434 H 0 0 1.5752 2.6812 -1.0784 H 0 0 1.8899 2.1870 -2.7592 H 0 0 0.8335 1.1972 -1.7235 H 0 0 5.0592 1.3091 -1.0744 H 0 0 4.2906 2.3488 -2.2977 H 0 0 4.0764 2.7036 -0.5667 H 0 0 -0.7629 -1.4396 1.1488 H 0 0 -0.8870 -1.3173 -0.6226 H 0 0 -1.4010 2.0138 0.5332 H 0 0 -4.0742 2.0819 -0.2732 H 0 0 -3.8014 2.4973 1.4461 H 0 0 -5.4665 0.6551 -1.7077 H 0 0 -6.1900 -0.9098 -1.2346 H 0 0 -6.3496 -0.2904 0.9862 H 0 0 -6.1666 1.3774 0.3729 H 0 0 -4.4352 -2.3814 -2.1168 H 0 0 2.3293 1.3918 1.9381 H 0 0 6.1094 -0.8951 -0.7447 H 0 0 5.8985 -2.0401 0.6017 H 0 0 5.6213 -2.5750 -1.0732 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 24 1 0 4 5 1 0 4 8 1 0 4 23 1 0 5 6 1 0 5 7 1 0 5 29 1 0 6 30 1 0 6 31 1 0 6 32 1 0 7 33 1 0 7 34 1 0 7 35 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 36 1 0 11 37 1 0 12 16 1 0 12 13 2 0 13 14 1 0 13 38 1 0 14 15 1 0 14 39 1 0 14 40 1 0 15 21 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 22 1 0 20 21 1 0 20 41 1 0 20 42 1 0 21 43 1 0 21 44 1 0 22 45 1 0 23 46 1 0 24 25 1 0 25 47 1 0 25 48 1 0 25 49 1 0 M END > Phyto_00448 > Heliotrine $$$$ Phyto_00449 SciTegic07211614013D 50 51 0 0 0 0 999 V2000 3.7861 0.4320 -2.1879 C 0 0 4.1071 0.1340 -0.7219 C 0 0 2 0 0 0 4.9713 -0.5280 -0.6665 H 0 0 2.9032 -0.5427 -0.0636 C 0 0 1 0 0 0 3.2018 -0.7866 1.4170 C 0 0 2.0315 -1.5366 2.0565 C 0 0 4.4765 -1.6225 1.5493 C 0 0 1.6941 0.3475 -0.1922 C 0 0 1.8334 1.5408 -0.3206 O 0 0 0.4623 -0.1852 -0.1640 O 0 0 -0.6557 0.7321 -0.2933 C 0 0 -1.9484 -0.0408 -0.2400 C 0 0 -2.0481 -1.3391 -0.0985 C 0 0 -3.5075 -1.7337 -0.0950 C 0 0 -4.2228 -0.5783 -0.6821 N 0 3 -3.3323 0.5635 -0.3353 C 0 0 1 0 0 0 -3.3831 1.3672 -1.0699 H 0 0 -3.8075 1.0082 1.0783 C 0 0 2 0 0 0 -3.2482 0.4796 1.8503 H 0 0 -5.2970 0.6233 1.1370 C 0 0 -5.5110 -0.3843 -0.0029 C 0 0 -3.6520 2.4204 1.2312 O 0 0 -4.3909 -0.7223 -2.1283 O 0 5 2.6464 -1.7912 -0.7097 O 0 0 4.3985 1.3557 -0.0403 O 0 0 5.7798 1.7207 -0.0664 C 0 0 4.6438 0.9141 -2.6569 H 0 0 3.5639 -0.4999 -2.7078 H 0 0 2.9220 1.0940 -2.2433 H 0 0 3.3402 0.1694 1.9221 H 0 0 1.8932 -2.4926 1.5515 H 0 0 2.2443 -1.7103 3.1114 H 0 0 1.1234 -0.9411 1.9623 H 0 0 5.3287 -1.0444 1.1919 H 0 0 4.6302 -1.8876 2.5953 H 0 0 4.3786 -2.5308 0.9548 H 0 0 -0.5859 1.2581 -1.2454 H 0 0 -0.6300 1.4537 0.5232 H 0 0 -1.2170 -2.0215 0.0009 H 0 0 -3.6601 -2.6233 -0.7061 H 0 0 -3.8483 -1.9130 0.9247 H 0 0 -5.9198 1.5044 0.9826 H 0 0 -5.5302 0.1615 2.0964 H 0 0 -6.2445 0.0068 -0.7079 H 0 0 -5.8601 -1.3333 0.4039 H 0 0 -3.9745 2.7624 2.0763 H 0 0 2.4489 -1.7126 -1.6530 H 0 0 6.3714 0.9382 0.4089 H 0 0 6.1036 1.8439 -1.0998 H 0 0 5.9181 2.6583 0.4720 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 2 25 1 0 4 5 1 0 4 8 1 0 4 24 1 0 5 6 1 0 5 7 1 0 5 30 1 0 6 31 1 0 6 32 1 0 6 33 1 0 7 34 1 0 7 35 1 0 7 36 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 37 1 0 11 38 1 0 12 16 1 0 12 13 2 0 13 14 1 0 13 39 1 0 14 15 1 0 14 40 1 0 14 41 1 0 15 21 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 22 1 0 20 21 1 0 20 42 1 0 20 43 1 0 21 44 1 0 21 45 1 0 22 46 1 0 24 47 1 0 25 26 1 0 26 48 1 0 26 49 1 0 26 50 1 0 M CHG 2 15 1 23 -1 M END > Phyto_00449 > Heliotrine N-oxide $$$$ Phyto_00450 SciTegic07211614013D 90 93 0 0 0 0 999 V2000 -8.5600 0.9682 2.4900 C 0 0 -8.3489 0.5995 1.0441 C 0 0 -9.2715 0.1787 0.3871 O 0 0 -7.1361 0.7387 0.4861 O 0 0 -7.0061 0.3641 -0.9107 C 0 0 -7.9492 1.2204 -1.7582 C 0 0 -7.3688 -1.1127 -1.0786 C 0 0 -5.5634 0.5900 -1.3672 C 0 0 -4.6334 -0.3569 -0.6060 C 0 0 -3.2124 -0.1344 -1.0557 C 0 0 -2.9686 0.6959 -1.8980 O 0 0 -2.0956 -0.9480 -0.4542 C 0 0 1 0 0 0 -1.8878 -2.2185 -1.2808 C 0 0 -0.8068 -0.1233 -0.4538 C 0 0 1 0 0 0 -0.5645 0.1999 -1.4662 H 0 0 -0.9493 1.1068 0.4822 C 0 0 1 0 0 0 -1.9223 1.0886 0.9732 H 0 0 0.1825 0.9896 1.5381 C 0 0 1.2321 0.1264 0.8268 C 0 0 2 0 0 0 0.3429 -0.9401 0.1295 C 0 0 2 0 0 0 1.2125 -1.6742 -0.8770 C 0 0 2.3652 -2.2856 -0.0947 C 0 0 2.6398 -3.4548 -0.2202 O 0 0 3.1652 -1.4021 0.8460 C 0 0 2 0 0 0 2.1924 -0.6132 1.7331 C 0 0 1 0 0 0 1.6232 -1.3128 2.3451 H 0 0 2.9634 0.3299 2.6446 C 0 0 3.8780 1.1974 1.8310 C 0 0 4.3451 0.8340 0.6731 C 0 0 4.0172 -0.4660 0.0058 C 0 0 1 0 0 0 3.4674 -0.2431 -0.9086 H 0 0 5.3149 -1.1658 -0.4093 C 0 0 6.1494 -0.2157 -1.2709 C 0 0 1 0 0 0 5.5657 0.0949 -2.1374 H 0 0 6.5397 1.0162 -0.4526 C 0 0 2 0 0 0 7.0709 0.7020 0.4458 H 0 0 5.2778 1.7882 -0.0556 C 0 0 4.5871 2.3277 -1.3097 C 0 0 5.6524 2.9492 0.8678 C 0 0 7.3869 1.8592 -1.2360 O 0 0 7.3318 -0.8872 -1.7102 O 0 0 4.0662 -2.2732 1.7237 C 0 0 -0.1954 -1.9268 1.1675 C 0 0 2.0028 0.9433 -0.2122 C 0 0 -0.7999 2.3161 -0.2645 O 0 0 -2.4343 -1.3030 0.8879 O 0 0 -8.8496 2.0168 2.5590 H 0 0 -9.3481 0.3450 2.9125 H 0 0 -7.6349 0.8095 3.0442 H 0 0 -7.8517 0.9393 -2.8068 H 0 0 -8.9770 1.0595 -1.4330 H 0 0 -7.6908 2.2726 -1.6386 H 0 0 -6.6970 -1.7228 -0.4748 H 0 0 -8.3967 -1.2737 -0.7533 H 0 0 -7.2713 -1.3939 -2.1271 H 0 0 -5.2758 1.6219 -1.1654 H 0 0 -5.4857 0.3938 -2.4366 H 0 0 -4.9211 -1.3887 -0.8079 H 0 0 -4.7111 -0.1606 0.4633 H 0 0 -1.0138 -2.7542 -0.9102 H 0 0 -2.7679 -2.8558 -1.1950 H 0 0 -1.7336 -1.9508 -2.3261 H 0 0 -0.1800 0.4922 2.4377 H 0 0 0.5895 1.9720 1.7772 H 0 0 1.5955 -0.9742 -1.6195 H 0 0 0.6356 -2.4593 -1.3657 H 0 0 3.5527 -0.2527 3.3527 H 0 0 2.2611 0.9584 3.1920 H 0 0 4.1598 2.1635 2.2229 H 0 0 5.8805 -1.4411 0.4809 H 0 0 5.0776 -2.0627 -0.9814 H 0 0 3.6786 2.8581 -1.0244 H 0 0 5.2589 3.0111 -1.8290 H 0 0 4.3317 1.4982 -1.9691 H 0 0 6.1535 2.5610 1.7546 H 0 0 6.3209 3.6307 0.3418 H 0 0 4.7497 3.4830 1.1650 H 0 0 8.2069 1.4348 -1.5233 H 0 0 7.1612 -1.6780 -2.2399 H 0 0 3.4527 -2.9683 2.2969 H 0 0 4.7565 -2.8330 1.0927 H 0 0 4.6311 -1.6388 2.4067 H 0 0 0.6349 -2.4751 1.6125 H 0 0 -0.7287 -1.3807 1.9456 H 0 0 -0.8760 -2.6276 0.6840 H 0 0 2.3301 0.2881 -1.0195 H 0 0 1.3551 1.7215 -0.6158 H 0 0 2.8723 1.4022 0.2585 H 0 0 -0.8579 3.1189 0.2713 H 0 0 -2.5808 -0.5450 1.4703 H 0 0 1 2 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 6 50 1 0 6 51 1 0 6 52 1 0 7 53 1 0 7 54 1 0 7 55 1 0 8 9 1 0 8 56 1 0 8 57 1 0 9 10 1 0 9 58 1 0 9 59 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 12 46 1 0 13 60 1 0 13 61 1 0 13 62 1 0 14 15 1 0 14 20 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 45 1 0 18 19 1 0 18 63 1 0 18 64 1 0 19 25 1 0 19 20 1 0 19 44 1 0 20 21 1 0 20 43 1 0 21 22 1 0 21 65 1 0 21 66 1 0 22 23 2 0 22 24 1 0 24 30 1 0 24 25 1 0 24 42 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 67 1 0 27 68 1 0 28 29 2 0 28 69 1 0 29 37 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 70 1 0 32 71 1 0 33 34 1 0 33 35 1 0 33 41 1 0 35 36 1 0 35 37 1 0 35 40 1 0 37 38 1 0 37 39 1 0 38 72 1 0 38 73 1 0 38 74 1 0 39 75 1 0 39 76 1 0 39 77 1 0 40 78 1 0 41 79 1 0 42 80 1 0 42 81 1 0 42 82 1 0 43 83 1 0 43 84 1 0 43 85 1 0 44 86 1 0 44 87 1 0 44 88 1 0 45 89 1 0 46 90 1 0 M END > Phyto_00450 > Hemslecin A $$$$ Phyto_00451 SciTegic07211614013D 35 38 0 0 0 0 999 V2000 4.1068 0.2273 -1.8308 C 0 0 4.3232 0.2023 -0.3163 C 0 0 3.0991 -0.0163 0.5752 C 0 0 4.0859 -1.0297 0.3715 O 0 0 1.7420 -0.1950 -0.1084 C 0 0 0.7191 -0.3006 0.8839 O 0 0 -0.5567 -0.4647 0.4407 C 0 0 -1.3544 0.6446 0.1972 C 0 0 -2.6748 0.4744 -0.2668 C 0 0 -3.1873 -0.8064 -0.4728 C 0 0 -2.3837 -1.9110 -0.2214 C 0 0 -1.0626 -1.7441 0.2374 C 0 0 -0.5360 -2.9772 0.3909 O 0 0 -1.4302 -3.9260 0.0614 C 0 0 -2.5828 -3.3635 -0.3229 C 0 0 -3.4974 1.6612 -0.5222 C 0 0 -2.9470 2.8823 -0.3041 C 0 0 -1.6166 2.9807 0.1563 C 0 0 -1.1357 4.0830 0.3478 O 0 0 -0.8677 1.8923 0.3892 O 0 0 5.4363 1.1099 0.2110 C 0 0 3.4199 1.0341 -2.0864 H 0 0 5.0611 0.3903 -2.3315 H 0 0 3.6852 -0.7247 -2.1533 H 0 0 3.0790 0.4859 1.5424 H 0 0 1.5410 0.6649 -0.7474 H 0 0 1.7564 -1.1017 -0.7132 H 0 0 -4.1998 -0.9381 -0.8249 H 0 0 -1.2450 -4.9892 0.1005 H 0 0 -3.4789 -3.8745 -0.6427 H 0 0 -4.5140 1.5661 -0.8742 H 0 0 -3.5258 3.7766 -0.4821 H 0 0 5.8301 0.6993 1.1407 H 0 0 6.2361 1.1703 -0.5271 H 0 0 5.0357 2.1068 0.3950 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 4 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 5 1 0 3 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 7 12 1 0 7 8 2 0 8 20 1 0 8 9 1 0 9 10 2 0 9 16 1 0 10 11 1 0 10 28 1 0 11 15 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 29 1 0 15 30 1 0 16 17 2 0 16 31 1 0 17 18 1 0 17 32 1 0 18 19 2 0 18 20 1 0 21 33 1 0 21 34 1 0 21 35 1 0 M END > Phyto_00451 > (+/-)-Heraclenin $$$$ Phyto_00452 SciTegic07211614013D 36 38 0 0 0 0 999 V2000 5.9908 -1.5385 1.2701 C 0 0 5.6300 -0.5807 0.2728 O 0 0 4.3036 -0.3274 0.1113 C 0 0 3.8807 0.5937 -0.8422 C 0 0 2.5281 0.8477 -1.0036 C 0 0 1.6022 0.1868 -0.2180 C 0 0 2.0224 -0.7280 0.7296 C 0 0 3.3703 -0.9863 0.8954 C 0 0 0.1316 0.4639 -0.3952 C 0 0 2 0 0 0 -0.0510 0.8267 -1.4068 H 0 0 -0.3158 1.5263 0.6194 C 0 0 -1.8054 1.7401 0.4184 C 0 0 -2.3036 2.8458 0.4677 O 0 0 -2.6118 0.5417 0.1619 C 0 0 -4.0133 0.5975 0.2112 C 0 0 -4.7504 -0.5443 -0.0490 C 0 0 -4.1040 -1.7352 -0.3549 C 0 0 -2.7168 -1.7977 -0.3999 C 0 0 -1.9605 -0.6688 -0.1405 C 0 0 -0.6090 -0.7372 -0.1790 O 0 0 -4.8349 -2.8490 -0.6121 O 0 0 -4.6404 1.7615 0.5127 O 0 0 4.7928 1.2426 -1.6145 O 0 0 5.6365 -1.2002 2.2438 H 0 0 5.5359 -2.5000 1.0318 H 0 0 7.0752 -1.6459 1.2952 H 0 0 2.1970 1.5586 -1.7461 H 0 0 1.2960 -1.2422 1.3414 H 0 0 3.6959 -1.7019 1.6358 H 0 0 -0.1247 1.1749 1.6334 H 0 0 0.2203 2.4585 0.4415 H 0 0 -5.8293 -0.5095 -0.0144 H 0 0 -2.2274 -2.7306 -0.6377 H 0 0 -5.0284 -3.3820 0.1712 H 0 0 -4.7996 1.8891 1.4580 H 0 0 5.1061 2.0759 -1.2369 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 23 1 0 5 6 2 0 5 27 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 28 1 0 8 29 1 0 9 10 1 0 9 20 1 0 9 11 1 0 11 12 1 0 11 30 1 0 11 31 1 0 12 13 2 0 12 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 22 1 0 16 17 2 0 16 32 1 0 17 18 1 0 17 21 1 0 18 19 2 0 18 33 1 0 19 20 1 0 21 34 1 0 22 35 1 0 23 36 1 0 M END > Phyto_00452 > Hesperetin $$$$ Phyto_00453 SciTegic07211614013D 77 81 0 0 0 0 999 V2000 -7.5656 2.2880 -0.0430 C 0 0 -6.0490 2.1248 0.0765 C 0 0 1 0 0 0 -5.7201 1.3053 -0.5626 H 0 0 -5.3602 3.4205 -0.3598 C 0 0 1 0 0 0 -5.7190 4.2478 0.2525 H 0 0 -3.8463 3.2701 -0.1807 C 0 0 2 0 0 0 -3.4781 2.4761 -0.8303 H 0 0 -3.5487 2.9168 1.2798 C 0 0 2 0 0 0 -2.4782 2.7535 1.4041 H 0 0 -4.3075 1.6405 1.6527 C 0 0 1 0 0 0 -4.1333 1.4078 2.7032 H 0 0 -5.7058 1.8381 1.4337 O 0 0 -3.8465 0.5578 0.8420 O 0 0 -4.4118 -0.7084 1.1870 C 0 0 -3.8500 -1.7876 0.2592 C 0 0 2 0 0 0 -4.0249 -1.5022 -0.7781 H 0 0 -4.5459 -3.1207 0.5462 C 0 0 2 0 0 0 -4.4055 -3.3867 1.5939 H 0 0 -3.9363 -4.2079 -0.3442 C 0 0 1 0 0 0 -4.1200 -3.9671 -1.3912 H 0 0 -2.4271 -4.2735 -0.0905 C 0 0 2 0 0 0 -2.2439 -4.5628 0.9443 H 0 0 -1.8131 -2.8958 -0.3529 C 0 0 1 0 0 0 -1.9614 -2.6249 -1.3982 H 0 0 -2.4458 -1.9264 0.4850 O 0 0 -0.4141 -2.9346 -0.0644 O 0 0 0.3037 -1.8178 -0.3442 C 0 0 -0.3337 -0.7089 -0.8862 C 0 0 0.3908 0.4334 -1.1777 C 0 0 1.7707 0.4606 -0.9229 C 0 0 2.5660 1.6536 -1.2335 C 0 0 2.1201 2.5602 -1.9061 O 0 0 3.9755 1.6959 -0.6709 C 0 0 4.5634 0.2842 -0.8117 C 0 0 2 0 0 0 4.6002 0.0089 -1.8657 H 0 0 3.7395 -0.6430 -0.1050 O 0 0 2.4115 -0.6626 -0.3672 C 0 0 1.6675 -1.7930 -0.0803 C 0 0 5.9560 0.2596 -0.2365 C 0 0 7.0481 0.4337 -1.0661 C 0 0 8.3290 0.4162 -0.5380 C 0 0 8.5131 0.2131 0.8263 C 0 0 7.4145 0.0340 1.6514 C 0 0 6.1390 0.0573 1.1189 C 0 0 9.7686 0.1899 1.3485 O 0 0 9.8816 -0.0239 2.7569 C 0 0 9.4042 0.5925 -1.3519 O 0 0 -0.2279 1.5187 -1.7053 O 0 0 -1.8367 -5.2344 -0.9680 O 0 0 -4.5304 -5.4697 -0.0325 O 0 0 -5.9419 -3.0008 0.2656 O 0 0 -3.9701 3.9877 2.1269 O 0 0 -3.2008 4.5001 -0.5160 O 0 0 -5.6551 3.6789 -1.7339 O 0 0 -7.8270 2.5076 -1.0782 H 0 0 -8.0559 1.3654 0.2676 H 0 0 -7.8944 3.1073 0.5964 H 0 0 -5.4955 -0.6642 1.0786 H 0 0 -4.1595 -0.9497 2.2196 H 0 0 -1.3957 -0.7384 -1.0807 H 0 0 4.5790 2.4072 -1.2348 H 0 0 3.9473 1.9844 0.3798 H 0 0 2.1491 -2.6605 0.3463 H 0 0 6.9026 0.5875 -2.1251 H 0 0 7.5547 -0.1242 2.7105 H 0 0 5.2835 -0.0824 1.7631 H 0 0 10.9337 -0.0196 3.0418 H 0 0 9.3580 0.7709 3.2882 H 0 0 9.4392 -0.9861 3.0149 H 0 0 9.7556 -0.2286 -1.7227 H 0 0 -0.5634 2.1401 -1.0446 H 0 0 -0.8794 -5.3249 -0.8653 H 0 0 -4.1906 -6.2054 -0.5600 H 0 0 -6.4462 -3.8103 0.4256 H 0 0 -3.8152 3.8289 3.0681 H 0 0 -2.2389 4.4787 -0.4186 H 0 0 -6.5979 3.7854 -1.9206 H 0 0 1 2 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 54 1 0 6 7 1 0 6 8 1 0 6 53 1 0 8 9 1 0 8 10 1 0 8 52 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 58 1 0 14 59 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 51 1 0 19 20 1 0 19 21 1 0 19 50 1 0 21 22 1 0 21 23 1 0 21 49 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 38 1 0 27 28 2 0 28 29 1 0 28 60 1 0 29 30 2 0 29 48 1 0 30 37 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 33 61 1 0 33 62 1 0 34 35 1 0 34 36 1 0 34 39 1 0 36 37 1 0 37 38 2 0 38 63 1 0 39 44 1 0 39 40 2 0 40 41 1 0 40 64 1 0 41 42 2 0 41 47 1 0 42 43 1 0 42 45 1 0 43 44 2 0 43 65 1 0 44 66 1 0 45 46 1 0 46 67 1 0 46 68 1 0 46 69 1 0 47 70 1 0 48 71 1 0 49 72 1 0 50 73 1 0 51 74 1 0 52 75 1 0 53 76 1 0 54 77 1 0 M END > Phyto_00453 > Hesperidin $$$$ Phyto_00454 SciTegic07211614013D 81 80 0 0 0 0 999 V2000 16.3203 -0.4170 -0.0046 C 0 0 15.0706 0.4656 0.0051 C 0 0 13.8218 -0.4184 -0.0046 C 0 0 12.5721 0.4641 0.0051 C 0 0 11.3234 -0.4199 -0.0046 C 0 0 10.0736 0.4627 0.0051 C 0 0 8.8249 -0.4213 -0.0046 C 0 0 7.5751 0.4613 0.0051 C 0 0 6.3264 -0.4228 -0.0046 C 0 0 5.0766 0.4598 0.0050 C 0 0 3.8279 -0.4242 -0.0046 C 0 0 2.5782 0.4584 0.0050 C 0 0 1.3294 -0.4256 -0.0047 C 0 0 0.0797 0.4569 0.0050 C 0 0 -1.1690 -0.4271 -0.0047 C 0 0 -2.4188 0.4555 0.0050 C 0 0 -3.6675 -0.4285 -0.0047 C 0 0 -4.9173 0.4541 0.0050 C 0 0 -6.1660 -0.4300 -0.0047 C 0 0 -7.4158 0.4526 0.0050 C 0 0 -8.6645 -0.4314 -0.0047 C 0 0 -9.9142 0.4512 0.0049 C 0 0 -11.1630 -0.4328 -0.0047 C 0 0 -12.4127 0.4497 0.0049 C 0 0 -13.6614 -0.4343 -0.0048 C 0 0 -14.9112 0.4483 0.0049 C 0 0 -16.0775 -0.3774 -0.0041 O 0 0 16.3207 -1.0560 0.8785 H 0 0 16.3207 -1.0365 -0.9014 H 0 0 17.2099 0.2128 0.0023 H 0 0 15.0702 1.1046 -0.8779 H 0 0 15.0702 1.0851 0.9019 H 0 0 13.8222 -1.0575 0.8785 H 0 0 13.8222 -1.0380 -0.9014 H 0 0 12.5717 1.1032 -0.8780 H 0 0 12.5717 1.0837 0.9019 H 0 0 11.3237 -1.0589 0.8784 H 0 0 11.3237 -1.0394 -0.9014 H 0 0 10.0732 1.1017 -0.8780 H 0 0 10.0732 1.0822 0.9019 H 0 0 8.8252 -1.0603 0.8784 H 0 0 8.8252 -1.0408 -0.9014 H 0 0 7.5748 1.1003 -0.8780 H 0 0 7.5748 1.0808 0.9019 H 0 0 6.3268 -1.0618 0.8784 H 0 0 6.3268 -1.0423 -0.9015 H 0 0 5.0763 1.0988 -0.8780 H 0 0 5.0763 1.0793 0.9019 H 0 0 3.8283 -1.0632 0.8784 H 0 0 3.8283 -1.0437 -0.9015 H 0 0 2.5778 1.0974 -0.8780 H 0 0 2.5778 1.0779 0.9018 H 0 0 1.3298 -1.0647 0.8784 H 0 0 1.3298 -1.0452 -0.9015 H 0 0 0.0793 1.0960 -0.8780 H 0 0 0.0793 1.0765 0.9018 H 0 0 -1.1687 -1.0661 0.8784 H 0 0 -1.1687 -1.0466 -0.9015 H 0 0 -2.4192 1.0945 -0.8780 H 0 0 -2.4192 1.0750 0.9018 H 0 0 -3.6672 -1.0675 0.8783 H 0 0 -3.6672 -1.0480 -0.9015 H 0 0 -4.9176 1.0931 -0.8781 H 0 0 -4.9176 1.0736 0.9018 H 0 0 -6.1656 -1.0690 0.8783 H 0 0 -6.1656 -1.0495 -0.9015 H 0 0 -7.4161 1.0916 -0.8781 H 0 0 -7.4161 1.0721 0.9018 H 0 0 -8.6641 -1.0704 0.8783 H 0 0 -8.6641 -1.0509 -0.9015 H 0 0 -9.9146 1.0902 -0.8781 H 0 0 -9.9146 1.0707 0.9018 H 0 0 -11.1626 -1.0719 0.8783 H 0 0 -11.1626 -1.0524 -0.9016 H 0 0 -12.4131 1.0887 -0.8781 H 0 0 -12.4131 1.0693 0.9017 H 0 0 -13.6611 -1.0733 0.8783 H 0 0 -13.6611 -1.0538 -0.9016 H 0 0 -14.9116 1.0873 -0.8781 H 0 0 -14.9116 1.0678 0.9017 H 0 0 -16.9089 0.1163 0.0013 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 31 1 0 2 32 1 0 3 4 1 0 3 33 1 0 3 34 1 0 4 5 1 0 4 35 1 0 4 36 1 0 5 6 1 0 5 37 1 0 5 38 1 0 6 7 1 0 6 39 1 0 6 40 1 0 7 8 1 0 7 41 1 0 7 42 1 0 8 9 1 0 8 43 1 0 8 44 1 0 9 10 1 0 9 45 1 0 9 46 1 0 10 11 1 0 10 47 1 0 10 48 1 0 11 12 1 0 11 49 1 0 11 50 1 0 12 13 1 0 12 51 1 0 12 52 1 0 13 14 1 0 13 53 1 0 13 54 1 0 14 15 1 0 14 55 1 0 14 56 1 0 15 16 1 0 15 57 1 0 15 58 1 0 16 17 1 0 16 59 1 0 16 60 1 0 17 18 1 0 17 61 1 0 17 62 1 0 18 19 1 0 18 63 1 0 18 64 1 0 19 20 1 0 19 65 1 0 19 66 1 0 20 21 1 0 20 67 1 0 20 68 1 0 21 22 1 0 21 69 1 0 21 70 1 0 22 23 1 0 22 71 1 0 22 72 1 0 23 24 1 0 23 73 1 0 23 74 1 0 24 25 1 0 24 75 1 0 24 76 1 0 25 26 1 0 25 77 1 0 25 78 1 0 26 27 1 0 26 79 1 0 26 80 1 0 27 81 1 0 M END > Phyto_00454 > Hexacosanol $$$$ Phyto_00455 SciTegic07211614013D 53 54 0 0 0 0 999 V2000 -7.2413 2.4438 1.1319 C 0 0 -7.6942 1.0910 1.2155 O 0 0 -6.9176 0.1424 0.6268 C 0 0 -7.2980 -1.1954 0.6700 C 0 0 -6.5030 -2.1582 0.0691 C 0 0 -5.3379 -1.7881 -0.5764 C 0 0 -4.9571 -0.4596 -0.6144 C 0 0 -5.7457 0.5059 -0.0169 C 0 0 -3.6829 -0.0625 -1.3140 C 0 0 -2.5223 -0.0956 -0.3176 C 0 0 -1.2286 0.3076 -1.0279 C 0 0 -0.0492 0.1548 -0.0652 C 0 0 1.2374 0.4333 -0.7988 C 0 0 1.2135 0.7241 -1.9706 O 0 0 2.5537 0.3490 -0.0700 C 0 0 3.6938 0.6750 -1.0369 C 0 0 5.0101 0.5907 -0.3081 C 0 0 5.6986 -0.6074 -0.2641 C 0 0 6.9090 -0.6866 0.4056 C 0 0 7.4289 0.4416 1.0327 C 0 0 6.7338 1.6393 0.9848 C 0 0 5.5294 1.7129 0.3101 C 0 0 8.6163 0.3688 1.6916 O 0 0 7.5873 -1.8645 0.4503 O 0 0 6.9933 -2.9808 -0.2153 C 0 0 -1.3229 1.6686 -1.4532 O 0 0 -8.4471 -1.5572 1.3009 O 0 0 -7.1639 2.7370 0.0850 H 0 0 -7.9508 3.0965 1.6406 H 0 0 -6.2638 2.5296 1.6066 H 0 0 -6.7959 -3.1973 0.1012 H 0 0 -4.7214 -2.5390 -1.0481 H 0 0 -5.4484 1.5436 -0.0521 H 0 0 -3.7880 0.9452 -1.7160 H 0 0 -3.4829 -0.7593 -2.1280 H 0 0 -2.4172 -1.1033 0.0844 H 0 0 -2.7223 0.6013 0.4964 H 0 0 -1.0751 -0.3343 -1.8953 H 0 0 -0.1583 0.8608 0.7580 H 0 0 -0.0306 -0.8617 0.3279 H 0 0 2.5598 1.0636 0.7530 H 0 0 2.6876 -0.6589 0.3230 H 0 0 3.6877 -0.0397 -1.8599 H 0 0 3.5600 1.6828 -1.4299 H 0 0 5.2931 -1.4814 -0.7519 H 0 0 7.1350 2.5164 1.4707 H 0 0 4.9907 2.6481 0.2697 H 0 0 9.3854 0.5646 1.1391 H 0 0 6.0173 -3.1881 0.2234 H 0 0 6.8744 -2.7513 -1.2742 H 0 0 7.6352 -3.8545 -0.1028 H 0 0 -1.4602 2.2976 -0.7316 H 0 0 -9.2263 -1.5592 0.7284 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 27 1 0 5 6 2 0 5 31 1 0 6 7 1 0 6 32 1 0 7 8 2 0 7 9 1 0 8 33 1 0 9 10 1 0 9 34 1 0 9 35 1 0 10 11 1 0 10 36 1 0 10 37 1 0 11 12 1 0 11 26 1 0 11 38 1 0 12 13 1 0 12 39 1 0 12 40 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 41 1 0 15 42 1 0 16 17 1 0 16 43 1 0 16 44 1 0 17 22 1 0 17 18 2 0 18 19 1 0 18 45 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 23 1 0 21 22 2 0 21 46 1 0 22 47 1 0 23 48 1 0 24 25 1 0 25 49 1 0 25 50 1 0 25 51 1 0 26 52 1 0 27 53 1 0 M END > Phyto_00455 > Hexahydrocurcumin $$$$ Phyto_00456 SciTegic07211614013D 58 63 0 0 0 0 999 V2000 7.8282 1.3771 1.1735 C 0 0 9.0143 2.0446 0.9628 C 0 0 9.4613 2.2795 -0.3319 C 0 0 8.7168 1.8380 -1.4192 C 0 0 7.5320 1.1654 -1.2176 C 0 0 7.0788 0.9267 0.0829 C 0 0 5.8105 0.2067 0.3038 C 0 0 5.3953 -0.0103 1.5809 C 0 0 4.1814 -0.6990 1.8125 C 0 0 3.7788 -0.9110 2.9450 O 0 0 3.4224 -1.1502 0.6337 C 0 0 2.2119 -1.8396 0.7697 C 0 0 1.5280 -2.2477 -0.3650 C 0 0 2.0484 -1.9767 -1.6294 C 0 0 3.2437 -1.2889 -1.7677 C 0 0 3.9407 -0.8739 -0.6438 C 0 0 5.1100 -0.2089 -0.7632 O 0 0 1.3749 -2.3849 -2.7360 O 0 0 0.3501 -2.9187 -0.2443 O 0 0 -0.7957 -2.1924 -0.2039 C 0 0 -2.0212 -2.8372 -0.0812 C 0 0 -3.1860 -2.1040 -0.0394 C 0 0 -3.1350 -0.7094 -0.1209 C 0 0 -1.9007 -0.0650 -0.2446 C 0 0 -0.7405 -0.8057 -0.2848 C 0 0 -4.3806 0.0796 -0.0825 C 0 0 -4.2991 1.4351 -0.1639 C 0 0 -5.4834 2.2085 -0.1292 C 0 0 -5.4475 3.4264 -0.1994 O 0 0 -6.7610 1.4866 -0.0047 C 0 0 -7.9819 2.1710 0.0368 C 0 0 -9.1598 1.4559 0.1539 C 0 0 -9.1298 0.0680 0.2293 C 0 0 -7.9243 -0.6160 0.1893 C 0 0 -6.7336 0.0832 0.0722 C 0 0 -5.5518 -0.5677 0.0258 O 0 0 -10.2920 -0.6243 0.3437 O 0 0 -8.0090 3.5258 -0.0379 O 0 0 1.7109 -2.1061 2.0037 O 0 0 10.6285 2.9425 -0.5352 O 0 0 7.4794 1.1986 2.1800 H 0 0 9.5958 2.3897 1.8050 H 0 0 9.0677 2.0230 -2.4237 H 0 0 6.9537 0.8233 -2.0631 H 0 0 5.9885 0.3405 2.4125 H 0 0 3.6353 -1.0809 -2.7525 H 0 0 0.7415 -1.7364 -3.0725 H 0 0 -2.0597 -3.9147 -0.0183 H 0 0 -4.1377 -2.6057 0.0559 H 0 0 -1.8570 1.0122 -0.3082 H 0 0 0.2136 -0.3086 -0.3792 H 0 0 -3.3370 1.9175 -0.2539 H 0 0 -10.1053 1.9769 0.1866 H 0 0 -7.9134 -1.6943 0.2490 H 0 0 -10.6861 -0.8739 -0.5033 H 0 0 -8.0747 3.8688 -0.9396 H 0 0 2.0037 -2.9504 2.3731 H 0 0 10.5288 3.9017 -0.6057 H 0 0 1 6 1 0 1 2 2 0 1 41 1 0 2 3 1 0 2 42 1 0 3 4 2 0 3 40 1 0 4 5 1 0 4 43 1 0 5 6 2 0 5 44 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 45 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 39 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 46 1 0 16 17 1 0 18 47 1 0 19 20 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 48 1 0 22 23 2 0 22 49 1 0 23 24 1 0 23 26 1 0 24 25 2 0 24 50 1 0 25 51 1 0 26 36 1 0 26 27 2 0 27 28 1 0 27 52 1 0 28 29 2 0 28 30 1 0 30 35 1 0 30 31 2 0 31 32 1 0 31 38 1 0 32 33 2 0 32 53 1 0 33 34 1 0 33 37 1 0 34 35 2 0 34 54 1 0 35 36 1 0 37 55 1 0 38 56 1 0 39 57 1 0 40 58 1 0 M END > Phyto_00456 > Hinokiflavone $$$$ Phyto_00457 SciTegic07211614013D 34 36 0 0 0 0 999 V2000 -5.6430 -0.1338 1.0431 C 0 0 -4.9598 -0.2037 -0.2100 O 0 0 -3.6058 -0.3404 -0.1690 C 0 0 -3.0350 -1.6114 -0.1472 C 0 0 -1.6583 -1.7660 -0.1059 C 0 0 -0.8344 -0.6517 -0.0855 C 0 0 -1.4062 0.6326 -0.1069 C 0 0 -2.7968 0.7847 -0.1548 C 0 0 -3.3491 2.0254 -0.1816 O 0 0 -0.5099 1.8011 -0.0844 C 0 0 -0.9512 2.9390 -0.1019 O 0 0 0.8823 1.5534 -0.0423 C 0 0 1.3353 0.2708 -0.0244 C 0 0 0.5088 -0.7867 -0.0448 O 0 0 2.7904 0.0330 0.0200 C 0 0 3.6769 1.1135 0.0372 C 0 0 5.0346 0.8870 0.0841 C 0 0 5.5239 -0.4136 0.1031 C 0 0 4.6462 -1.4909 0.0808 C 0 0 3.2868 -1.2734 0.0393 C 0 0 6.8631 -0.6325 0.1432 O 0 0 -3.8352 -2.7089 -0.1670 O 0 0 -6.7134 -0.0259 0.8678 H 0 0 -5.2790 0.7243 1.6080 H 0 0 -5.4578 -1.0466 1.6093 H 0 0 -1.2270 -2.7560 -0.0893 H 0 0 -3.5350 2.3921 0.6937 H 0 0 1.5808 2.3769 -0.0248 H 0 0 3.2976 2.1245 0.0180 H 0 0 5.7202 1.7213 0.1016 H 0 0 5.0306 -2.5000 0.0957 H 0 0 2.6054 -2.1112 0.0213 H 0 0 7.2771 -0.6987 -0.7282 H 0 0 -4.0405 -3.0300 -1.0558 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 22 1 0 5 6 2 0 5 26 1 0 6 14 1 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 27 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 28 1 0 13 14 1 0 13 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 29 1 0 17 18 2 0 17 30 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 31 1 0 20 32 1 0 21 33 1 0 22 34 1 0 M END > Phyto_00457 > Hispidulin $$$$ Phyto_00458 SciTegic07211614013D 55 58 0 0 0 0 999 V2000 2.5924 -4.1750 -1.3102 C 0 0 2.0592 -3.8745 -0.0189 O 0 0 1.0713 -2.9395 0.0397 C 0 0 1.3952 -1.5943 0.2048 C 0 0 0.3999 -0.6321 0.2719 C 0 0 -0.9320 -1.0017 0.1696 C 0 0 -1.2628 -2.3573 -0.0028 C 0 0 -0.2550 -3.3262 -0.0702 C 0 0 -0.5746 -4.6359 -0.2363 O 0 0 -2.6850 -2.7254 -0.1089 C 0 0 -3.0298 -3.8866 -0.2588 O 0 0 -3.6357 -1.6808 -0.0297 C 0 0 -3.2119 -0.3991 0.1381 C 0 0 -1.9127 -0.0754 0.2336 O 0 0 -4.2185 0.6762 0.2178 C 0 0 -5.5788 0.3717 0.1156 C 0 0 -6.5156 1.3781 0.1968 C 0 0 -6.1095 2.6960 0.3681 C 0 0 -4.7577 3.0040 0.4640 C 0 0 -3.8145 2.0031 0.3900 C 0 0 -7.0359 3.6857 0.4415 O 0 0 2.6979 -1.2234 0.3069 O 0 0 2.9640 0.1698 0.4813 C 0 0 1 0 0 0 2.4151 0.5390 1.3475 H 0 0 4.4646 0.3794 0.7003 C 0 0 1 0 0 0 5.0167 -0.0274 -0.1469 H 0 0 4.7497 1.8791 0.8262 C 0 0 2 0 0 0 4.2373 2.2754 1.7028 H 0 0 4.2405 2.5917 -0.4306 C 0 0 1 0 0 0 4.7888 2.2314 -1.3010 H 0 0 2.7485 2.2966 -0.6059 C 0 0 2 0 0 0 2.1968 2.6941 0.2459 H 0 0 2.5499 0.8837 -0.6854 O 0 0 2.2458 2.9556 -1.8919 C 0 0 0.8315 2.7792 -1.9962 O 0 0 4.4356 4.0006 -0.2929 O 0 0 6.1571 2.0888 0.9575 O 0 0 4.8699 -0.2859 1.8983 O 0 0 3.3695 -4.9334 -1.2150 H 0 0 1.7963 -4.5494 -1.9538 H 0 0 3.0180 -3.2715 -1.7468 H 0 0 0.6625 0.4071 0.4045 H 0 0 -0.6280 -4.9135 -1.1611 H 0 0 -4.6909 -1.8994 -0.1024 H 0 0 -5.8951 -0.6517 -0.0219 H 0 0 -7.5672 1.1432 0.1228 H 0 0 -4.4464 4.0295 0.5970 H 0 0 -2.7642 2.2432 0.4654 H 0 0 -7.2653 4.0740 -0.4139 H 0 0 2.4785 4.0203 -1.8696 H 0 0 2.7337 2.4950 -2.7510 H 0 0 0.4435 3.1728 -2.7896 H 0 0 5.3595 4.2598 -0.1730 H 0 0 6.5484 1.6589 1.7302 H 0 0 4.7137 -1.2402 1.8903 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 22 1 0 5 6 2 0 5 42 1 0 6 14 1 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 43 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 44 1 0 13 14 1 0 13 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 45 1 0 17 18 2 0 17 46 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 47 1 0 20 48 1 0 21 49 1 0 22 23 1 0 23 24 1 0 23 33 1 0 23 25 1 0 25 26 1 0 25 27 1 0 25 38 1 0 27 28 1 0 27 29 1 0 27 37 1 0 29 30 1 0 29 31 1 0 29 36 1 0 31 32 1 0 31 33 1 0 31 34 1 0 34 35 1 0 34 50 1 0 34 51 1 0 35 52 1 0 36 53 1 0 37 54 1 0 38 55 1 0 M END > Phyto_00458 > Hispidulin 7-glucoside $$$$ Phyto_00459 SciTegic07211614013D 85 88 0 0 0 0 999 V2000 -8.8682 -1.5795 -0.5982 C 0 0 -7.6578 -1.3987 0.3200 C 0 0 -6.5482 -0.6662 -0.4371 C 0 0 2 0 0 0 -6.5722 -0.9566 -1.4874 H 0 0 -5.1906 -1.0367 0.1635 C 0 0 1 0 0 0 -4.9345 -2.0576 -0.1196 H 0 0 -4.1211 -0.0778 -0.3632 C 0 0 2 0 0 0 -4.1996 -0.0064 -1.4481 H 0 0 -2.7346 -0.6031 0.0143 C 0 0 1 0 0 0 -2.5945 -0.5170 1.0918 H 0 0 -2.6153 -2.0711 -0.3998 C 0 0 -1.6652 0.2180 -0.7058 C 0 0 1 0 0 0 -1.7415 0.0896 -1.7828 H 0 0 -1.8025 1.7207 -0.3331 C 0 0 -0.5624 2.0144 0.5683 C 0 0 0.4668 1.1389 -0.1560 C 0 0 2 0 0 0 0.5560 1.5326 -1.1899 H 0 0 -0.2665 -0.2091 -0.2260 C 0 0 2 0 0 0 0.5072 -1.0711 -1.2088 C 0 0 1.9312 -1.2362 -0.6805 C 0 0 2.6737 0.0801 -0.4463 C 0 0 1 0 0 0 2.7993 0.5513 -1.4444 H 0 0 1.8668 1.0645 0.4160 C 0 0 1 0 0 0 1.7989 0.8106 1.4694 H 0 0 2.4718 2.4600 0.2292 C 0 0 3.8473 2.5618 0.5680 O 0 0 4.8325 2.1692 -0.2110 C 0 0 5.4831 2.9471 -0.8726 O 0 0 5.1813 0.6937 -0.2678 C 0 0 2 0 0 0 5.4236 0.4928 -1.3318 H 0 0 4.0506 -0.2169 0.0584 C 0 0 2 0 0 0 4.4593 -1.6718 -0.1792 C 0 0 5.7514 -2.0262 0.5511 C 0 0 2 0 0 0 5.5964 -2.0781 1.6286 H 0 0 6.8790 -1.0492 0.2376 C 0 0 2 0 0 0 7.7415 -1.2892 0.8687 H 0 0 6.4528 0.3949 0.5118 C 0 0 7.2640 -1.1843 -1.1326 O 0 0 6.1659 -3.3383 0.1254 O 0 0 3.9428 -0.1806 1.5721 C 0 0 -0.3775 -0.8898 1.1365 C 0 0 -4.3143 1.2149 0.2143 O 0 0 -5.2575 -0.9398 1.5877 O 0 0 -6.7624 0.8442 -0.3205 C 0 0 -7.8853 1.2746 -1.2664 C 0 0 -7.1452 1.1954 1.1186 C 0 0 -9.1523 -0.6150 -1.0191 H 0 0 -8.6130 -2.2669 -1.4047 H 0 0 -9.7017 -1.9854 -0.0250 H 0 0 -7.2955 -2.3755 0.6402 H 0 0 -7.9483 -0.8147 1.1934 H 0 0 -3.2379 -2.6842 0.2518 H 0 0 -2.9466 -2.1856 -1.4319 H 0 0 -1.5763 -2.3894 -0.3143 H 0 0 -1.7699 2.3356 -1.2264 H 0 0 -2.7173 1.8846 0.2287 H 0 0 -0.2903 3.0663 0.5054 H 0 0 -0.7296 1.7047 1.5890 H 0 0 0.5295 -0.5891 -2.1893 H 0 0 0.0308 -2.0507 -1.3009 H 0 0 1.9146 -1.8124 0.2383 H 0 0 2.4934 -1.8099 -1.4271 H 0 0 2.3412 2.7469 -0.8170 H 0 0 1.9013 3.1617 0.8413 H 0 0 3.6608 -2.3304 0.1741 H 0 0 4.5902 -1.8257 -1.2541 H 0 0 7.2498 1.0650 0.1492 H 0 0 6.3410 0.5721 1.5746 H 0 0 7.5801 -2.0676 -1.3671 H 0 0 6.9828 -3.6467 0.5407 H 0 0 3.7444 0.8405 1.8978 H 0 0 3.1283 -0.8294 1.8940 H 0 0 4.8784 -0.5268 2.0114 H 0 0 0.6202 -1.1236 1.5082 H 0 0 -0.8788 -0.2217 1.8367 H 0 0 -0.9530 -1.8101 1.0370 H 0 0 -4.0654 1.2701 1.1471 H 0 0 -5.5804 -0.0870 1.9092 H 0 0 -5.8423 1.3634 -0.5888 H 0 0 -8.8454 0.9596 -0.8576 H 0 0 -7.8743 2.3592 -1.3737 H 0 0 -7.7362 0.8115 -2.2418 H 0 0 -7.4625 2.2371 1.1663 H 0 0 -7.9619 0.5515 1.4449 H 0 0 -6.2837 1.0479 1.7700 H 0 0 1 2 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 3 1 0 2 50 1 0 2 51 1 0 3 4 1 0 3 5 1 0 3 44 1 0 5 6 1 0 5 7 1 0 5 43 1 0 7 8 1 0 7 9 1 0 7 42 1 0 9 10 1 0 9 11 1 0 9 12 1 0 11 52 1 0 11 53 1 0 11 54 1 0 12 13 1 0 12 18 1 0 12 14 1 0 14 15 1 0 14 55 1 0 14 56 1 0 15 16 1 0 15 57 1 0 15 58 1 0 16 17 1 0 16 23 1 0 16 18 1 0 18 19 1 0 18 41 1 0 19 20 1 0 19 59 1 0 19 60 1 0 20 21 1 0 20 61 1 0 20 62 1 0 21 22 1 0 21 31 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 63 1 0 25 64 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 29 37 1 0 29 31 1 0 31 32 1 0 31 40 1 0 32 33 1 0 32 65 1 0 32 66 1 0 33 34 1 0 33 35 1 0 33 39 1 0 35 36 1 0 35 37 1 0 35 38 1 0 37 67 1 0 37 68 1 0 38 69 1 0 39 70 1 0 40 71 1 0 40 72 1 0 40 73 1 0 41 74 1 0 41 75 1 0 41 76 1 0 42 77 1 0 43 78 1 0 44 45 1 0 44 46 1 0 44 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 46 83 1 0 46 84 1 0 46 85 1 0 M END > Phyto_00459 > (22S,23S)-Homobrassinolide $$$$ Phyto_00460 SciTegic07211614013D 78 82 0 0 0 0 999 V2000 6.5657 -0.8788 1.5081 C 0 0 6.8319 -0.2503 0.1387 C 0 0 8.0197 -0.9523 -0.5224 C 0 0 5.5917 -0.4062 -0.7437 C 0 0 4.4039 0.2958 -0.0826 C 0 0 3.1637 0.1399 -0.9650 C 0 0 1.9481 0.7261 -0.2443 C 0 0 1 0 0 0 2.1795 2.2157 0.0172 C 0 0 1.0250 2.7719 0.8102 C 0 0 0.1738 2.0296 1.2395 O 0 0 0.9423 4.0919 1.0395 O 0 0 -0.1968 4.5569 1.8106 C 0 0 0.7223 0.5515 -1.1035 C 0 0 0.8343 0.4494 -2.3022 O 0 0 -0.4939 0.5094 -0.5371 O 0 0 -1.6294 0.3391 -1.4258 C 0 0 1 0 0 0 -1.3321 -0.1823 -2.3357 H 0 0 -2.7787 -0.4130 -0.7116 C 0 0 1 0 0 0 -3.4292 -0.7157 -1.5322 H 0 0 -2.3287 -1.6711 -0.0930 C 0 0 -2.4100 -2.7836 -0.9573 C 0 0 -1.8114 -3.9686 -0.5855 C 0 0 -1.1355 -4.0718 0.6403 C 0 0 -1.1097 -3.0017 1.5111 C 0 0 -1.7538 -1.8096 1.1396 C 0 0 -1.7571 -0.7615 2.2067 C 0 0 -3.0125 0.0452 2.2568 C 0 0 -3.1161 1.1148 1.2930 N 0 0 -3.5182 0.6912 -0.0466 C 0 0 2 0 0 0 -5.0363 0.4357 0.0795 C 0 0 -5.4808 1.5990 1.0020 C 0 0 -4.1975 2.0458 1.7307 C 0 0 -3.3195 1.8835 -0.9838 C 0 0 -2.2666 1.6800 -1.7506 C 0 0 -1.8160 2.5443 -2.6943 O 0 0 -2.5456 3.7617 -2.8604 C 0 0 -0.6036 -5.3103 0.7434 O 0 0 -0.6372 -5.8594 -0.5903 C 0 0 -1.7183 -5.1526 -1.2332 O 0 0 1.7587 0.0480 0.9992 O 0 0 7.1293 1.1379 0.3015 O 0 0 6.3389 -1.9377 1.3839 H 0 0 7.4492 -0.7678 2.1367 H 0 0 5.7194 -0.3787 1.9791 H 0 0 8.2094 -0.5045 -1.4979 H 0 0 8.9032 -0.8412 0.1063 H 0 0 7.7929 -2.0112 -0.6465 H 0 0 5.3649 -1.4651 -0.8678 H 0 0 5.7814 0.0416 -1.7192 H 0 0 4.6307 1.3547 0.0416 H 0 0 4.2142 -0.1520 0.8930 H 0 0 2.9917 -0.9174 -1.1665 H 0 0 3.3183 0.6686 -1.9056 H 0 0 3.1036 2.3464 0.5804 H 0 0 2.2555 2.7440 -0.9332 H 0 0 -1.1186 4.2912 1.2932 H 0 0 -0.1847 4.0888 2.7949 H 0 0 -0.1420 5.6397 1.9225 H 0 0 -2.9343 -2.7076 -1.8985 H 0 0 -0.6029 -3.0791 2.4616 H 0 0 -0.9175 -0.0879 2.0352 H 0 0 -1.6173 -1.2476 3.1722 H 0 0 -3.1000 0.4764 3.2540 H 0 0 -3.8560 -0.6291 2.1085 H 0 0 -5.2316 -0.5291 0.5474 H 0 0 -5.5245 0.5010 -0.8929 H 0 0 -5.8844 2.4196 0.4087 H 0 0 -6.2223 1.2501 1.7207 H 0 0 -3.9458 3.0688 1.4512 H 0 0 -4.3368 1.9761 2.8095 H 0 0 -3.9483 2.7611 -1.0136 H 0 0 -2.5385 4.3202 -1.9243 H 0 0 -2.0807 4.3600 -3.6439 H 0 0 -3.5743 3.5336 -3.1395 H 0 0 0.3040 -5.6684 -1.1058 H 0 0 -0.8458 -6.9287 -0.5579 H 0 0 1.6062 -0.9027 0.9095 H 0 0 7.3091 1.6015 -0.5279 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 3 1 0 2 4 1 0 2 41 1 0 3 45 1 0 3 46 1 0 3 47 1 0 4 5 1 0 4 48 1 0 4 49 1 0 5 6 1 0 5 50 1 0 5 51 1 0 6 7 1 0 6 52 1 0 6 53 1 0 7 8 1 0 7 13 1 0 7 40 1 0 8 9 1 0 8 54 1 0 8 55 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 56 1 0 12 57 1 0 12 58 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 34 1 0 16 18 1 0 18 19 1 0 18 29 1 0 18 20 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 59 1 0 22 39 1 0 22 23 2 0 23 24 1 0 23 37 1 0 24 25 2 0 24 60 1 0 25 26 1 0 26 27 1 0 26 61 1 0 26 62 1 0 27 28 1 0 27 63 1 0 27 64 1 0 28 32 1 0 28 29 1 0 29 30 1 0 29 33 1 0 30 31 1 0 30 65 1 0 30 66 1 0 31 32 1 0 31 67 1 0 31 68 1 0 32 69 1 0 32 70 1 0 33 34 2 0 33 71 1 0 34 35 1 0 35 36 1 0 36 72 1 0 36 73 1 0 36 74 1 0 37 38 1 0 38 39 1 0 38 75 1 0 38 76 1 0 40 77 1 0 41 78 1 0 M END > Phyto_00460 > Homoharringtonine $$$$ Phyto_00461 SciTegic07211614013D 52 55 0 0 0 0 999 V2000 5.6989 -1.1282 -0.4883 C 0 0 7.0452 -0.8557 -0.3756 C 0 0 7.4695 0.3617 0.1388 C 0 0 6.5360 1.3147 0.5430 C 0 0 5.1849 1.0484 0.4329 C 0 0 4.7575 -0.1776 -0.0846 C 0 0 3.3161 -0.4650 -0.2101 C 0 0 2.9305 -1.6623 -0.7277 C 0 0 1.5522 -1.9577 -0.8509 C 0 0 1.1704 -3.0235 -1.3068 O 0 0 0.5963 -0.9263 -0.4134 C 0 0 -0.7859 -1.1308 -0.5045 C 0 0 -1.6506 -0.1372 -0.0830 C 0 0 -1.1490 1.0550 0.4270 C 0 0 0.2186 1.2640 0.5200 C 0 0 1.1008 0.2801 0.1027 C 0 0 2.4351 0.4674 0.1860 O 0 0 -2.0065 2.0240 0.8375 O 0 0 -3.1399 -0.3474 -0.1763 C 0 0 1 0 0 0 -3.3471 -1.1963 -0.8278 H 0 0 -3.7048 -0.6248 1.2193 C 0 0 1 0 0 0 -3.4626 0.2060 1.8821 H 0 0 -5.2260 -0.7776 1.1249 C 0 0 2 0 0 0 -5.4680 -1.6387 0.5019 H 0 0 -5.8175 0.4896 0.4997 C 0 0 1 0 0 0 -5.6179 1.3428 1.1479 H 0 0 -5.1710 0.7239 -0.8681 C 0 0 2 0 0 0 -5.4050 -0.1110 -1.5286 H 0 0 -3.7542 0.8261 -0.7127 O 0 0 -5.7128 2.0207 -1.4731 C 0 0 -5.1979 2.1804 -2.7965 O 0 0 -7.2284 0.3293 0.3399 O 0 0 -5.7699 -0.9638 2.4331 O 0 0 -3.1349 -1.8299 1.7343 O 0 0 -1.2734 -2.2954 -1.0022 O 0 0 6.9554 2.5066 1.0461 O 0 0 8.7977 0.6252 0.2482 O 0 0 5.3715 -2.0765 -0.8883 H 0 0 7.7717 -1.5912 -0.6880 H 0 0 4.4606 1.7857 0.7461 H 0 0 3.6713 -2.3841 -1.0386 H 0 0 0.5965 2.1941 0.9183 H 0 0 -2.2526 2.6511 0.1437 H 0 0 -6.8013 1.9776 -1.5094 H 0 0 -5.4029 2.8656 -0.8582 H 0 0 -5.5005 2.9836 -3.2419 H 0 0 -7.7033 0.1769 1.1683 H 0 0 -6.7319 -1.0609 2.4490 H 0 0 -3.4488 -2.0673 2.6176 H 0 0 -1.4127 -2.2865 -1.9591 H 0 0 7.0754 3.1952 0.3780 H 0 0 9.1809 1.0457 -0.5337 H 0 0 1 6 1 0 1 2 2 0 1 38 1 0 2 3 1 0 2 39 1 0 3 4 2 0 3 37 1 0 4 5 1 0 4 36 1 0 5 6 2 0 5 40 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 41 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 35 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 42 1 0 16 17 1 0 18 43 1 0 19 20 1 0 19 29 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 34 1 0 23 24 1 0 23 25 1 0 23 33 1 0 25 26 1 0 25 27 1 0 25 32 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 1 0 30 44 1 0 30 45 1 0 31 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 37 52 1 0 M END > Phyto_00461 > Homoorientin $$$$ Phyto_00462 SciTegic07211614013D 38 39 0 0 0 0 999 V2000 -6.4147 1.1863 -0.4084 C 0 0 -5.1386 1.3520 -0.1634 C 0 0 -4.4954 0.6383 0.9977 C 0 0 -3.3152 -0.1592 0.5057 C 0 0 -2.0629 0.4196 0.4653 C 0 0 -0.9712 -0.3167 0.0107 C 0 0 -1.1528 -1.6383 -0.4074 C 0 0 -2.4145 -2.2088 -0.3561 C 0 0 -3.4908 -1.4694 0.0966 C 0 0 -0.0950 -2.3624 -0.8575 O 0 0 0.3766 0.3007 -0.0353 C 0 0 1.4682 -0.3633 0.5216 C 0 0 2.7194 0.2160 0.4822 C 0 0 2.8939 1.4539 -0.1208 C 0 0 1.8095 2.1153 -0.6815 C 0 0 0.5552 1.5439 -0.6403 C 0 0 4.1288 2.0195 -0.1630 O 0 0 3.8992 -0.4987 1.0891 C 0 0 4.6869 -1.1816 0.0009 C 0 0 5.9668 -0.9367 -0.1334 C 0 0 -7.0059 0.5384 0.2217 H 0 0 -6.8757 1.6978 -1.2405 H 0 0 -4.5474 1.9999 -0.7935 H 0 0 -5.2204 -0.0324 1.4586 H 0 0 -4.1588 1.3698 1.7324 H 0 0 -1.9295 1.4424 0.7854 H 0 0 -2.5578 -3.2308 -0.6745 H 0 0 -4.4733 -1.9163 0.1315 H 0 0 0.3683 -2.8538 -0.1654 H 0 0 1.3338 -1.3286 0.9870 H 0 0 1.9484 3.0784 -1.1500 H 0 0 -0.2880 2.0589 -1.0765 H 0 0 4.6423 1.7847 -0.9480 H 0 0 4.5365 0.2221 1.6012 H 0 0 3.5455 -1.2426 1.8030 H 0 0 4.1963 -1.8728 -0.6684 H 0 0 6.5314 -1.4261 -0.9133 H 0 0 6.4575 -0.2455 0.5358 H 0 0 1 2 2 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 24 1 0 3 25 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 26 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 10 1 0 8 9 2 0 8 27 1 0 9 28 1 0 10 29 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 30 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 17 1 0 15 16 2 0 15 31 1 0 16 32 1 0 17 33 1 0 18 19 1 0 18 34 1 0 18 35 1 0 19 20 2 0 19 36 1 0 20 37 1 0 20 38 1 0 M END > Phyto_00462 > Honokiol $$$$ Phyto_00463 SciTegic07211614013D 27 27 0 0 0 0 999 V2000 -3.7517 -1.1259 -0.3495 C 0 0 -3.3255 0.2486 -0.0543 N 0 0 -4.1658 0.8472 0.9914 C 0 0 -1.9063 0.2902 0.3228 C 0 0 -1.0474 -0.1070 -0.8795 C 0 0 0.4085 -0.0643 -0.4926 C 0 0 1.0189 -1.1925 0.0234 C 0 0 2.3534 -1.1561 0.3783 C 0 0 3.0813 0.0138 0.2166 C 0 0 2.4667 1.1443 -0.3019 C 0 0 1.1318 1.1029 -0.6548 C 0 0 4.3942 0.0523 0.5654 O 0 0 -3.6062 -1.7489 0.5330 H 0 0 -4.8061 -1.1279 -0.6258 H 0 0 -3.1591 -1.5208 -1.1747 H 0 0 -3.8743 1.8868 1.1409 H 0 0 -5.2114 0.8034 0.6867 H 0 0 -4.0353 0.2957 1.9225 H 0 0 -1.7277 -0.4055 1.1426 H 0 0 -1.6439 1.2997 0.6391 H 0 0 -1.2260 0.5887 -1.6993 H 0 0 -1.3098 -1.1165 -1.1958 H 0 0 0.4519 -2.1031 0.1488 H 0 0 2.8286 -2.0363 0.7856 H 0 0 3.0313 2.0561 -0.4291 H 0 0 0.6528 1.9828 -1.0582 H 0 0 4.9985 -0.1890 -0.1500 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 4 1 0 3 16 1 0 3 17 1 0 3 18 1 0 4 5 1 0 4 19 1 0 4 20 1 0 5 6 1 0 5 21 1 0 5 22 1 0 6 11 1 0 6 7 2 0 7 8 1 0 7 23 1 0 8 9 2 0 8 24 1 0 9 10 1 0 9 12 1 0 10 11 2 0 10 25 1 0 11 26 1 0 12 27 1 0 M END > Phyto_00463 > Hordenine $$$$ Phyto_00464 SciTegic07211614013D 39 39 0 0 0 0 999 V2000 -3.7215 1.7816 0.8307 C 0 0 -3.4996 0.7885 -0.2809 C 0 0 -2.3169 0.6766 -0.8328 C 0 0 -1.1781 1.5409 -0.3562 C 0 0 0.0017 0.6538 0.0462 C 0 0 0.4063 -0.2396 -1.1063 C 0 0 0.8032 0.1192 -2.1949 O 0 0 0.2316 -1.6224 -0.6518 C 0 0 -0.2338 -1.6560 0.6207 C 0 0 -0.4073 -0.2993 1.1482 C 0 0 -0.8026 0.0014 2.2548 O 0 0 -0.4978 -2.7909 1.3139 O 0 0 0.4963 -2.7190 -1.4038 O 0 0 1.1859 1.5118 0.4962 C 0 0 2.3476 0.6192 0.8491 C 0 0 3.5006 0.7761 0.2472 C 0 0 3.6309 1.7601 -0.8867 C 0 0 4.6966 -0.0274 0.6889 C 0 0 -4.6384 -0.0758 -0.7575 C 0 0 -3.5036 2.7864 0.4691 H 0 0 -4.7590 1.7314 1.1610 H 0 0 -3.0624 1.5451 1.6661 H 0 0 -2.1579 -0.0351 -1.6294 H 0 0 -1.5020 2.1268 0.5040 H 0 0 -0.8711 2.2122 -1.1582 H 0 0 -0.3287 -3.6033 0.8175 H 0 0 0.3232 -3.5565 -0.9525 H 0 0 1.4759 2.1833 -0.3119 H 0 0 0.8991 2.0973 1.3698 H 0 0 2.2297 -0.1498 1.5981 H 0 0 3.8187 2.7555 -0.4842 H 0 0 4.4604 1.4657 -1.5296 H 0 0 2.7079 1.7707 -1.4664 H 0 0 4.4114 -0.6795 1.5144 H 0 0 5.0561 -0.6316 -0.1441 H 0 0 5.4873 0.6479 1.0158 H 0 0 -4.6583 -1.0009 -0.1814 H 0 0 -5.5799 0.4566 -0.6225 H 0 0 -4.5007 -0.3084 -1.8135 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 10 1 0 5 6 1 0 5 14 1 0 6 7 2 0 6 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 26 1 0 13 27 1 0 14 15 1 0 14 28 1 0 14 29 1 0 15 16 2 0 15 30 1 0 16 17 1 0 16 18 1 0 17 31 1 0 17 32 1 0 17 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > Phyto_00464 > Hulupinic acid $$$$ Phyto_00465 SciTegic07211614013D 36 38 0 0 0 0 999 V2000 3.5113 2.2348 -0.5552 C 0 0 2.6285 1.5887 0.4813 C 0 0 1.7173 0.7211 0.1167 C 0 0 1.4813 0.2726 -1.3355 C 0 0 2 0 0 0 2.2616 0.6419 -2.0010 H 0 0 0.1122 0.8363 -1.7283 C 0 0 -0.9257 0.5015 -0.6854 C 0 0 -0.6305 0.1543 0.5822 C 0 0 0.7851 0.0225 1.0949 C 0 0 1 0 0 0 1.1617 -1.4668 1.0959 C 0 0 1.2731 -1.9692 -0.3123 C 0 0 1.4158 -1.2313 -1.3637 C 0 0 1.2142 -3.4608 -0.5192 C 0 0 0.9107 0.5968 2.4411 N 0 0 -1.6680 -0.1114 1.4977 C 0 0 -2.9660 -0.0208 1.0998 C 0 0 -3.2433 0.3330 -0.2320 C 0 0 -4.3992 0.4175 -0.6148 O 0 0 -2.2337 0.5769 -1.0812 N 0 0 4.2020 2.9222 -0.0667 H 0 0 4.0760 1.4656 -1.0820 H 0 0 2.8945 2.7841 -1.2665 H 0 0 2.7472 1.8410 1.5247 H 0 0 0.1854 1.9194 -1.8269 H 0 0 -0.1900 0.4097 -2.6847 H 0 0 2.1175 -1.5979 1.6033 H 0 0 0.3929 -2.0339 1.6207 H 0 0 1.4931 -1.7239 -2.3217 H 0 0 0.1787 -3.7661 -0.6693 H 0 0 1.8029 -3.7294 -1.3963 H 0 0 1.6184 -3.9655 0.3582 H 0 0 0.2992 0.1282 3.0926 H 0 0 1.8680 0.5678 2.7587 H 0 0 -1.4330 -0.3872 2.5151 H 0 0 -3.7689 -0.2175 1.7948 H 0 0 -2.4360 0.8090 -2.0010 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 2 0 2 23 1 0 3 9 1 0 3 4 1 0 4 5 1 0 4 12 1 0 4 6 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 19 1 0 7 8 2 0 8 9 1 0 8 15 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 26 1 0 10 27 1 0 11 12 2 0 11 13 1 0 12 28 1 0 13 29 1 0 13 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 15 16 2 0 15 34 1 0 16 17 1 0 16 35 1 0 17 18 2 0 17 19 1 0 19 36 1 0 M END > Phyto_00465 > Huperzine A $$$$ Phyto_00466 SciTegic07211614013D 39 42 0 0 0 0 999 V2000 1.6948 3.4598 -1.0688 C 0 0 1.5880 2.0855 -0.4599 C 0 0 1.5245 1.9905 0.8297 C 0 0 1.4071 0.6959 1.5733 C 0 0 1 0 0 0 2.0607 0.7168 2.4453 H 0 0 -0.0392 0.4834 2.0228 C 0 0 -0.9289 0.2280 0.8326 C 0 0 -0.4468 -0.1439 -0.3706 C 0 0 -1.3376 -0.3747 -1.4376 C 0 0 -2.6763 -0.2184 -1.2507 C 0 0 -3.1458 0.1753 0.0142 C 0 0 -4.3424 0.3235 0.2045 O 0 0 -2.2734 0.3874 1.0127 N 0 0 1.0228 -0.3299 -0.6409 C 0 0 1 0 0 0 1.5601 0.9017 -1.3809 C 0 0 1.7946 -0.4851 0.6705 C 0 0 2 0 0 0 2.8674 -0.4953 0.4779 H 0 0 1.3699 -1.7791 1.3727 C 0 0 1.5765 -2.9680 0.4327 C 0 0 0.7609 -2.7384 -0.8429 C 0 0 1.2257 -1.5081 -1.4928 N 0 0 1.7025 4.2086 -0.2768 H 0 0 2.6173 3.5312 -1.6452 H 0 0 0.8421 3.6337 -1.7250 H 0 0 1.5588 2.9032 1.4061 H 0 0 -0.0850 -0.3718 2.6970 H 0 0 -0.3873 1.3723 2.5488 H 0 0 -0.9581 -0.6750 -2.4031 H 0 0 -3.3674 -0.3944 -2.0617 H 0 0 -2.6059 0.6599 1.8823 H 0 0 2.5698 0.6973 -1.7370 H 0 0 0.9161 1.1212 -2.2324 H 0 0 1.9712 -1.9184 2.2711 H 0 0 0.3173 -1.7135 1.6484 H 0 0 2.6333 -3.0542 0.1798 H 0 0 1.2424 -3.8828 0.9221 H 0 0 -0.2944 -2.6400 -0.5883 H 0 0 0.8969 -3.5820 -1.5196 H 0 0 0.7840 -1.3849 -2.3916 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 15 1 0 2 3 2 0 3 4 1 0 3 25 1 0 4 5 1 0 4 16 1 0 4 6 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 13 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 28 1 0 10 11 1 0 10 29 1 0 11 12 2 0 11 13 1 0 13 30 1 0 14 21 1 0 14 15 1 0 14 16 1 0 15 31 1 0 15 32 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 20 1 0 19 35 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 39 1 0 M END > Phyto_00466 > Huperzine B $$$$ Phyto_00467 SciTegic07211614013D 49 53 0 0 0 0 999 V2000 -1.2099 -3.0188 0.8210 C 0 0 -0.0911 -2.0881 1.0208 N 0 0 0.7968 -2.5543 2.0977 C 0 0 1.7094 -1.3987 2.5089 C 0 0 2.3573 -0.7949 1.2891 C 0 0 3.4703 0.0136 1.4652 C 0 0 4.0938 0.5943 0.3752 C 0 0 3.5990 0.3625 -0.9058 C 0 0 2.4899 -0.4467 -1.0756 C 0 0 1.8685 -1.0270 0.0207 C 0 0 0.6689 -1.9059 -0.2199 C 0 0 2 0 0 0 1.0022 -2.8779 -0.5837 H 0 0 -0.2310 -1.2552 -1.2723 C 0 0 2 0 0 0 0.3429 -1.0406 -2.1738 H 0 0 -0.8312 0.0161 -0.7258 C 0 0 -2.2188 -0.1663 -0.7435 C 0 0 -3.0530 0.8617 -0.2872 C 0 0 -2.4917 2.0477 0.1765 C 0 0 -1.1165 2.2093 0.1862 C 0 0 -0.2900 1.1916 -0.2651 C 0 0 -3.2957 3.0506 0.6208 O 0 0 -2.6535 4.2406 1.0828 C 0 0 -4.4008 0.7023 -0.2966 O 0 0 -4.9962 0.1432 0.8760 C 0 0 -2.4960 -1.5067 -1.2823 C 0 0 -3.6052 -1.9800 -1.4305 O 0 0 -1.3467 -2.1329 -1.5867 O 0 0 4.3791 1.0337 -1.8028 O 0 0 5.1004 2.0110 -1.0268 C 0 0 5.1809 1.4144 0.2812 O 0 0 -1.5382 -3.4048 1.7860 H 0 0 -2.0358 -2.4959 0.3387 H 0 0 -0.8858 -3.8464 0.1899 H 0 0 1.4006 -3.3880 1.7393 H 0 0 0.2000 -2.8717 2.9528 H 0 0 2.4818 -1.7697 3.1826 H 0 0 1.1207 -0.6371 3.0203 H 0 0 3.8524 0.1913 2.4596 H 0 0 2.1049 -0.6276 -2.0683 H 0 0 -0.6858 3.1315 0.5474 H 0 0 0.7818 1.3237 -0.2551 H 0 0 -1.9980 3.9984 1.9194 H 0 0 -2.0652 4.6735 0.2738 H 0 0 -3.4074 4.9576 1.4078 H 0 0 -6.0748 0.0704 0.7364 H 0 0 -4.5850 -0.8505 1.0538 H 0 0 -4.7830 0.7832 1.7322 H 0 0 4.5528 2.9526 -0.9852 H 0 0 6.0975 2.1670 -1.4386 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 34 1 0 3 35 1 0 4 5 1 0 4 36 1 0 4 37 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 38 1 0 7 30 1 0 7 8 2 0 8 9 1 0 8 28 1 0 9 10 2 0 9 39 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 27 1 0 13 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 25 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 40 1 0 20 41 1 0 21 22 1 0 22 42 1 0 22 43 1 0 22 44 1 0 23 24 1 0 24 45 1 0 24 46 1 0 24 47 1 0 25 26 2 0 25 27 1 0 28 29 1 0 29 30 1 0 29 48 1 0 29 49 1 0 M END > Phyto_00467 > Hydrastine $$$$ Phyto_00468 SciTegic07211614013D 21 22 0 0 0 0 999 V2000 -0.5949 2.5593 -0.1914 O 0 0 0.1162 1.6083 0.0558 C 0 0 1.5757 1.8045 0.4028 C 0 0 2.4070 0.7931 -0.3987 C 0 0 1.9232 -0.6002 -0.0610 C 0 0 2.7120 -1.4881 0.1827 O 0 0 -0.4218 0.2402 0.0240 C 0 0 0.4707 -0.8544 -0.0352 C 0 0 -0.0287 -2.1506 -0.0671 C 0 0 -1.3980 -2.3632 -0.0454 C 0 0 -2.2755 -1.2992 0.0176 C 0 0 -1.7994 0.0083 0.0506 C 0 0 -2.6661 1.0493 0.1076 O 0 0 1.8811 2.8179 0.1422 H 0 0 1.7242 1.6370 1.4696 H 0 0 2.2786 0.9769 -1.4654 H 0 0 3.4593 0.8903 -0.1314 H 0 0 0.6487 -2.9905 -0.1131 H 0 0 -1.7825 -3.3720 -0.0748 H 0 0 -3.3396 -1.4828 0.0377 H 0 0 -2.9396 1.3813 -0.7585 H 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 3 14 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 8 1 0 5 6 2 0 7 12 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 19 1 0 11 12 2 0 11 20 1 0 12 13 1 0 13 21 1 0 M END > Phyto_00468 > beta-Hydrojuglone $$$$ Phyto_00469 SciTegic07211614013D 14 14 0 0 0 0 999 V2000 0.6906 -1.2012 0.0113 C 0 0 -0.6906 -1.2012 -0.0118 C 0 0 -1.3840 0.0000 -0.0230 C 0 0 -0.6906 1.2012 -0.0115 C 0 0 0.6906 1.2012 0.0116 C 0 0 1.3840 0.0000 0.0228 C 0 0 2.7436 0.0000 0.0460 O 0 0 -2.7436 0.0000 -0.0458 O 0 0 1.2304 -2.1365 0.0249 H 0 0 -1.2305 -2.1365 -0.0208 H 0 0 -1.2305 2.1365 -0.0209 H 0 0 1.2305 2.1365 0.0199 H 0 0 3.1519 -0.0002 -0.8306 H 0 0 -3.1516 -0.0003 0.8309 H 0 0 1 6 1 0 1 2 2 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 11 1 0 5 6 2 0 5 12 1 0 6 7 1 0 7 13 1 0 8 14 1 0 M END > Phyto_00469 > Hydroquinone $$$$ Phyto_00470 SciTegic07211614013D 18 18 0 0 0 0 999 V2000 -2.9273 1.1941 0.0688 C 0 0 -2.1373 -0.0868 -0.0100 C 0 0 -2.7139 -1.1515 -0.0821 O 0 0 -0.6693 -0.0460 0.0004 C 0 0 0.0664 -1.2368 0.0438 C 0 0 1.4368 -1.1932 0.0529 C 0 0 2.0963 0.0309 0.0191 C 0 0 1.3704 1.2164 -0.0240 C 0 0 -0.0004 1.1838 -0.0335 C 0 0 3.4524 0.0686 0.0283 O 0 0 -2.2456 2.0440 0.0363 H 0 0 -3.6163 1.2485 -0.7740 H 0 0 -3.4913 1.2163 1.0013 H 0 0 -0.4448 -2.1878 0.0696 H 0 0 2.0051 -2.1108 0.0908 H 0 0 1.8873 2.1643 -0.0498 H 0 0 -0.5631 2.1050 -0.0673 H 0 0 3.8523 0.0515 -0.8519 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 2 0 2 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 14 1 0 6 7 2 0 6 15 1 0 7 8 1 0 7 10 1 0 8 9 2 0 8 16 1 0 9 17 1 0 10 18 1 0 M END > Phyto_00470 > 4'-Hydroxyacetophenone $$$$ Phyto_00471 SciTegic07211614013D 16 16 0 0 0 0 999 V2000 0.0912 -1.2293 0.0066 C 0 0 1.4676 -1.1966 0.0139 C 0 0 2.1358 0.0223 0.0179 C 0 0 1.4182 1.2129 0.0147 C 0 0 0.0416 1.1892 0.0073 C 0 0 -0.6344 -0.0344 0.0033 C 0 0 -2.1087 -0.0647 -0.0051 C 0 0 -2.6945 -1.1292 -0.0090 O 0 0 -2.8062 1.0882 -0.0083 O 0 0 3.4925 0.0502 0.0251 O 0 0 -0.4272 -2.1768 0.0031 H 0 0 2.0288 -2.1193 0.0211 H 0 0 1.9412 2.1578 0.0182 H 0 0 -0.5152 2.1146 0.0044 H 0 0 -3.7706 1.0178 -0.0138 H 0 0 3.8904 0.0586 -0.8562 H 0 0 1 6 1 0 1 2 2 0 1 11 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 13 1 0 5 6 2 0 5 14 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 15 1 0 10 16 1 0 M END > Phyto_00471 > p-Hydroxybenzoic acid $$$$ Phyto_00472 SciTegic07211614013D 19 19 0 0 0 0 999 V2000 1.3467 -1.0451 0.6018 C 0 0 2.2527 0.1073 0.2082 C 0 0 3.4609 0.1078 0.2236 O 0 0 1.4581 1.1283 -0.1607 O 0 0 0.2482 0.6073 -0.7807 C 0 0 1 0 0 0 0.3436 0.6322 -1.8662 H 0 0 0.1028 -0.8493 -0.2941 C 0 0 2 0 0 0 -1.1623 -1.0193 0.5069 C 0 0 -2.0567 -1.7127 0.0837 O 0 0 -1.2956 -0.4003 1.6905 O 0 0 0.1284 -1.7556 -1.3986 O 0 0 -0.9455 1.4189 -0.3479 C 0 0 -0.8111 2.3080 0.4591 O 0 0 -2.1581 1.1541 -0.8590 O 0 0 1.8264 -2.0004 0.3888 H 0 0 1.0776 -0.9788 1.6560 H 0 0 -2.1250 -0.5395 2.1677 H 0 0 0.0405 -2.6851 -1.1468 H 0 0 -2.8934 1.7014 -0.5511 H 0 0 1 7 1 0 1 2 1 0 1 15 1 0 1 16 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 12 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 10 17 1 0 11 18 1 0 12 13 2 0 12 14 1 0 14 19 1 0 M END > Phyto_00472 > (-)-Hydroxycitric acid lactone $$$$ Phyto_00473 SciTegic07211614013D 31 30 0 0 0 0 999 V2000 2.1282 0.2781 0.1075 C 0 0 0.9740 -0.7132 0.2693 C 0 0 -0.3494 0.0515 0.3374 C 0 0 -1.5035 -0.9398 0.4992 C 0 0 -2.8070 -0.1866 0.5662 C 0 0 -3.7912 -0.4831 -0.2792 C 0 0 -5.0601 0.2555 -0.2178 C 0 0 -5.2126 1.1338 0.6084 O 0 0 -6.0548 -0.0410 -1.0777 O 0 0 3.4516 -0.4866 0.0395 C 0 0 4.6057 0.5047 -0.1223 C 0 0 5.9291 -0.2600 -0.1904 C 0 0 7.0071 0.6659 -0.3415 O 0 0 1.9907 0.8490 -0.8108 H 0 0 2.1450 0.9583 0.9591 H 0 0 1.1114 -1.2841 1.1876 H 0 0 0.9572 -1.3934 -0.5823 H 0 0 -0.4868 0.6224 -0.5809 H 0 0 -0.3326 0.7317 1.1890 H 0 0 -1.3661 -1.5107 1.4175 H 0 0 -1.5203 -1.6200 -0.3524 H 0 0 -2.9426 0.5939 1.3004 H 0 0 -3.6556 -1.2635 -1.0133 H 0 0 -6.8708 0.4719 -0.9989 H 0 0 3.5890 -1.0575 0.9578 H 0 0 3.4348 -1.1668 -0.8121 H 0 0 4.4683 1.0756 -1.0406 H 0 0 4.6225 1.1849 0.7293 H 0 0 6.0665 -0.8309 0.7279 H 0 0 5.9123 -0.9402 -1.0420 H 0 0 7.8786 0.2500 -0.3917 H 0 0 1 2 1 0 1 10 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 16 1 0 2 17 1 0 3 4 1 0 3 18 1 0 3 19 1 0 4 5 1 0 4 20 1 0 4 21 1 0 5 6 2 0 5 22 1 0 6 7 1 0 6 23 1 0 7 8 2 0 7 9 1 0 9 24 1 0 10 11 1 0 10 25 1 0 10 26 1 0 11 12 1 0 11 27 1 0 11 28 1 0 12 13 1 0 12 29 1 0 12 30 1 0 13 31 1 0 M END > Phyto_00473 > 10-Hydroxy 2-decenoic acid $$$$ Phyto_00474 SciTegic07211614013D 23 23 0 0 0 0 999 V2000 -2.1854 -2.0954 0.1199 C 0 0 -3.3572 -1.3689 -0.0138 C 0 0 -3.3186 0.0083 -0.1086 C 0 0 -2.1021 0.6733 -0.0801 C 0 0 -0.9136 -0.0584 0.0556 C 0 0 -0.9678 -1.4511 0.1554 C 0 0 0.3853 0.6376 0.0933 C 0 0 0.4283 1.8488 0.0067 O 0 0 1.5250 -0.0694 0.2239 O 0 0 2.7671 0.6820 0.2536 C 0 0 3.9439 -0.2839 0.4059 C 0 0 4.0319 -1.1140 -0.7539 O 0 0 -2.0624 2.0256 -0.1774 O 0 0 -2.2263 -3.1719 0.1971 H 0 0 -4.3070 -1.8823 -0.0403 H 0 0 -4.2369 0.5679 -0.2085 H 0 0 -0.0569 -2.0216 0.2605 H 0 0 2.8749 1.2425 -0.6750 H 0 0 2.7533 1.3736 1.0960 H 0 0 4.8677 0.2838 0.5173 H 0 0 3.7913 -0.9064 1.2875 H 0 0 4.7575 -1.7526 -0.7264 H 0 0 -1.9906 2.3527 -1.0845 H 0 0 1 6 1 0 1 2 2 0 1 14 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 16 1 0 4 5 1 0 4 13 1 0 5 6 2 0 5 7 1 0 6 17 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 18 1 0 10 19 1 0 11 12 1 0 11 20 1 0 11 21 1 0 12 22 1 0 13 23 1 0 M END > Phyto_00474 > 2-Hydroxyethyl salicylate $$$$ Phyto_00475 SciTegic07211614013D 23 22 0 0 0 0 999 V2000 -0.5337 1.7009 0.1441 C 0 0 -0.5145 0.2013 0.4470 C 0 0 2 0 0 0 -0.3006 0.0470 1.5046 H 0 0 0.5678 -0.4755 -0.3964 C 0 0 1 0 0 0 0.3814 -0.2793 -1.4522 H 0 0 1.9185 0.0728 -0.0143 C 0 0 2.6354 -0.5520 0.7310 O 0 0 2.3252 1.2554 -0.5021 O 0 0 0.5416 -1.9244 -0.1556 N 0 0 -1.8780 -0.4048 0.1088 C 0 0 -2.9429 0.1868 1.0345 C 0 0 -2.2083 -0.1066 -1.2491 O 0 0 -0.7477 1.8552 -0.9135 H 0 0 -1.3048 2.1831 0.7450 H 0 0 0.4376 2.1327 0.3851 H 0 0 3.1992 1.5659 -0.2286 H 0 0 1.2037 -2.4016 -0.7488 H 0 0 0.7119 -2.1325 0.8170 H 0 0 -1.8389 -1.4857 0.2442 H 0 0 -3.8965 -0.3101 0.8557 H 0 0 -2.6450 0.0387 2.0725 H 0 0 -3.0460 1.2534 0.8347 H 0 0 -3.0620 -0.4608 -1.5332 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 4 1 0 2 10 1 0 4 5 1 0 4 6 1 0 4 9 1 0 6 7 2 0 6 8 1 0 8 16 1 0 9 17 1 0 9 18 1 0 10 11 1 0 10 12 1 0 10 19 1 0 11 20 1 0 11 21 1 0 11 22 1 0 12 23 1 0 M END > Phyto_00475 > 4-Hydroxy L-isoleucine $$$$ Phyto_00476 SciTegic07211614013D 19 19 0 0 0 0 999 V2000 -1.2392 -1.5336 0.0052 C 0 0 0.0179 -2.0931 0.0173 C 0 0 1.1456 -1.2812 0.0153 C 0 0 1.0047 0.1159 0.0068 C 0 0 -0.2683 0.6824 0.0004 C 0 0 -1.3918 -0.1416 0.0025 C 0 0 -2.7420 0.4524 -0.0038 C 0 0 -2.8744 1.6601 -0.0108 O 0 0 -3.8286 -0.3444 -0.0019 O 0 0 2.1993 0.9802 0.0053 C 0 0 3.3083 0.4838 0.0113 O 0 0 2.0611 2.3205 -0.0029 O 0 0 2.3807 -1.8374 0.0211 O 0 0 -2.1115 -2.1704 0.0019 H 0 0 0.1285 -3.1674 0.0238 H 0 0 -0.3836 1.7562 -0.0064 H 0 0 -4.6921 0.0907 -0.0062 H 0 0 2.8732 2.8455 -0.0036 H 0 0 2.7413 -2.0037 -0.8606 H 0 0 1 6 1 0 1 2 2 0 1 14 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 10 1 0 5 6 2 0 5 16 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 17 1 0 10 11 2 0 10 12 1 0 12 18 1 0 13 19 1 0 M END > Phyto_00476 > 4-Hydroxyisophthalic acid $$$$ Phyto_00477 SciTegic07211614013D 49 51 0 0 0 0 999 V2000 5.5829 -2.2708 1.2156 C 0 0 6.0705 -1.1576 0.4640 O 0 0 5.1939 -0.1475 0.2176 C 0 0 5.6010 0.9676 -0.5084 C 0 0 4.7039 1.9939 -0.7572 C 0 0 3.4077 1.9087 -0.2845 C 0 0 3.0031 0.8008 0.4369 C 0 0 3.8947 -0.2241 0.6934 C 0 0 1.5889 0.7130 0.9499 C 0 0 0.7068 0.0341 -0.0998 C 0 0 2 0 0 0 0.8138 0.5291 -1.0651 H 0 0 -0.7709 0.0447 0.3500 C 0 0 2 0 0 0 -0.8755 0.5350 1.3179 H 0 0 -1.1140 -1.4567 0.4548 C 0 0 0.1756 -2.1375 0.5131 O 0 0 1.0605 -1.4344 -0.2172 C 0 0 1.9774 -1.8943 -0.8558 O 0 0 -1.6505 0.7286 -0.6985 C 0 0 1 0 0 0 -1.5739 0.1911 -1.6436 H 0 0 -3.0837 0.7236 -0.2324 C 0 0 -3.9402 -0.2791 -0.6471 C 0 0 -5.2581 -0.2855 -0.2191 C 0 0 -5.7177 0.7222 0.6234 C 0 0 -4.8524 1.7212 1.0398 C 0 0 -3.5388 1.7216 0.6091 C 0 0 -7.0117 0.7234 1.0416 O 0 0 -6.1020 -1.2712 -0.6260 O 0 0 -5.5627 -2.2691 -1.4951 C 0 0 -1.2136 2.0770 -0.8806 O 0 0 6.8765 1.0497 -0.9732 O 0 0 6.3811 -3.0026 1.3402 H 0 0 5.2472 -1.9291 2.1947 H 0 0 4.7486 -2.7299 0.6852 H 0 0 5.0175 2.8606 -1.3202 H 0 0 2.7095 2.7095 -0.4788 H 0 0 3.5775 -1.0862 1.2613 H 0 0 1.2113 1.7162 1.1479 H 0 0 1.5719 0.1301 1.8707 H 0 0 -1.6864 -1.6518 1.3616 H 0 0 -1.6731 -1.7794 -0.4235 H 0 0 -3.5821 -1.0578 -1.3042 H 0 0 -5.2054 2.5019 1.6972 H 0 0 -2.8666 2.5035 0.9306 H 0 0 -7.1592 0.2394 1.8657 H 0 0 -5.2006 -1.7979 -2.4089 H 0 0 -4.7373 -2.7775 -0.9967 H 0 0 -6.3389 -2.9932 -1.7427 H 0 0 -1.2547 2.6155 -0.0785 H 0 0 7.4926 1.4712 -0.3586 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 30 1 0 5 6 2 0 5 34 1 0 6 7 1 0 6 35 1 0 7 8 2 0 7 9 1 0 8 36 1 0 9 10 1 0 9 37 1 0 9 38 1 0 10 11 1 0 10 16 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 18 1 0 14 15 1 0 14 39 1 0 14 40 1 0 15 16 1 0 16 17 2 0 18 19 1 0 18 20 1 0 18 29 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 41 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 26 1 0 24 25 2 0 24 42 1 0 25 43 1 0 26 44 1 0 27 28 1 0 28 45 1 0 28 46 1 0 28 47 1 0 29 48 1 0 30 49 1 0 M END > Phyto_00477 > (-)-Hydroxymatairesinol $$$$ Phyto_00478 SciTegic07211614013D 48 51 0 0 0 0 999 V2000 5.7612 1.7206 0.7066 C 0 0 5.8312 0.2184 0.4250 C 0 0 7.2960 -0.2231 0.4041 C 0 0 5.1041 -0.5252 1.5140 C 0 0 3.8003 -0.7706 1.3976 C 0 0 3.1127 -0.3054 0.1747 C 0 0 3.8899 0.0473 -0.9353 C 0 0 3.2715 0.4852 -2.0917 C 0 0 1.8930 0.5726 -2.1433 C 0 0 1.1158 0.2253 -1.0484 C 0 0 1.7180 -0.2178 0.1158 C 0 0 0.9931 -0.5765 1.2058 O 0 0 -0.3661 -0.1437 1.2771 C 0 0 -1.0499 -0.4795 -0.0544 C 0 0 1 0 0 0 -0.9347 -1.5419 -0.2690 H 0 0 -2.5143 -0.1323 0.0249 C 0 0 -3.4707 -1.1151 -0.1791 C 0 0 -3.0882 -2.3917 -0.4502 O 0 0 -4.8211 -0.7939 -0.1058 C 0 0 -5.7631 -1.7556 -0.3059 O 0 0 -5.2068 0.5119 0.1720 C 0 0 -6.5267 0.8313 0.2443 O 0 0 -6.8498 2.1929 0.5337 C 0 0 -4.2438 1.4891 0.3748 C 0 0 -2.9021 1.1644 0.3065 C 0 0 -0.3833 0.3450 -1.1582 C 0 0 5.2403 -0.0502 -0.8472 O 0 0 6.2949 2.2619 -0.0746 H 0 0 4.7189 2.0392 0.7222 H 0 0 6.2200 1.9310 1.6727 H 0 0 7.7532 -0.0108 1.3706 H 0 0 7.3501 -1.2931 0.2038 H 0 0 7.8281 0.3202 -0.3768 H 0 0 5.6403 -0.8599 2.3898 H 0 0 3.2614 -1.2935 2.1738 H 0 0 3.8639 0.7579 -2.9526 H 0 0 1.4145 0.9156 -3.0487 H 0 0 -0.4004 0.9326 1.4465 H 0 0 -0.8743 -0.6600 2.0915 H 0 0 -2.9744 -2.9435 0.3357 H 0 0 -6.0319 -2.2167 0.5005 H 0 0 -7.9330 2.3110 0.5626 H 0 0 -6.4283 2.4689 1.5002 H 0 0 -6.4346 2.8374 -0.2412 H 0 0 -4.5427 2.5042 0.5907 H 0 0 -2.1546 1.9267 0.4693 H 0 0 -0.6721 1.3909 -1.0541 H 0 0 -0.7062 -0.0251 -2.1313 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 27 1 0 2 3 1 0 2 4 1 0 3 31 1 0 3 32 1 0 3 33 1 0 4 5 2 0 4 34 1 0 5 6 1 0 5 35 1 0 6 11 1 0 6 7 2 0 7 8 1 0 7 27 1 0 8 9 2 0 8 36 1 0 9 10 1 0 9 37 1 0 10 26 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 38 1 0 13 39 1 0 14 15 1 0 14 16 1 0 14 26 1 0 16 25 1 0 16 17 2 0 17 18 1 0 17 19 1 0 18 40 1 0 19 20 1 0 19 21 2 0 20 41 1 0 21 22 1 0 21 24 1 0 22 23 1 0 23 42 1 0 23 43 1 0 23 44 1 0 24 25 2 0 24 45 1 0 25 46 1 0 26 47 1 0 26 48 1 0 M END > Phyto_00478 > 3'-Hydroxy 4'-methoxyglabridin $$$$ Phyto_00479 SciTegic07211614013D 28 29 0 0 0 0 999 V2000 3.7059 0.4544 -0.2433 C 0 0 3.3780 -0.8767 -0.3705 C 0 0 2.0733 -1.2971 -0.1344 C 0 0 1.0973 -0.3540 0.2336 C 0 0 1.4413 0.9938 0.3596 C 0 0 2.7416 1.3909 0.1210 C 0 0 3.0823 2.7019 0.2417 O 0 0 -0.1482 -1.1057 0.4061 C 0 0 0.1317 -2.3938 0.1520 C 0 0 1.4524 -2.5277 -0.1784 N 0 0 -1.4885 -0.5408 0.8005 C 0 0 -2.2108 -0.0240 -0.4454 C 0 0 1 0 0 0 -2.2761 -0.8222 -1.1848 H 0 0 -3.5986 0.4280 -0.0702 C 0 0 -3.8267 1.6027 0.0973 O 0 0 -4.5800 -0.4748 0.0832 O 0 0 -1.4634 1.1072 -1.0108 N 0 0 4.7204 0.7754 -0.4281 H 0 0 4.1337 -1.5944 -0.6538 H 0 0 0.6945 1.7209 0.6424 H 0 0 3.3766 2.9517 1.1283 H 0 0 -0.5808 -3.2040 0.1991 H 0 0 1.8882 -3.3640 -0.4056 H 0 0 -1.3444 0.2797 1.5035 H 0 0 -2.0875 -1.3208 1.2704 H 0 0 -5.4525 -0.1375 0.3282 H 0 0 -1.8848 1.4254 -1.8706 H 0 0 -1.3890 1.8609 -0.3440 H 0 0 1 6 1 0 1 2 2 0 1 18 1 0 2 3 1 0 2 19 1 0 3 10 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 20 1 0 6 7 1 0 7 21 1 0 8 9 2 0 8 11 1 0 9 10 1 0 9 22 1 0 10 23 1 0 11 12 1 0 11 24 1 0 11 25 1 0 12 13 1 0 12 14 1 0 12 17 1 0 14 15 2 0 14 16 1 0 16 26 1 0 17 27 1 0 17 28 1 0 M END > Phyto_00479 > 5-Hydroxy L-tryptophan $$$$ Phyto_00480 SciTegic07211614013D 21 21 0 0 0 0 999 V2000 -0.1381 -1.4511 0.2479 C 0 0 1.2124 -1.5961 -0.0094 C 0 0 2.0252 -0.4772 -0.0958 C 0 0 1.4799 0.7906 0.0828 C 0 0 0.1265 0.9285 0.3461 C 0 0 -0.6788 -0.1919 0.4309 C 0 0 -2.1506 -0.0400 0.7169 C 0 0 -2.9150 0.0957 -0.6015 C 0 0 -4.3106 0.2398 -0.3304 O 0 0 2.2737 1.8917 -0.0006 O 0 0 3.3528 -0.6177 -0.3548 O 0 0 -0.7715 -2.3237 0.3101 H 0 0 1.6331 -2.5811 -0.1475 H 0 0 -0.2992 1.9113 0.4847 H 0 0 -2.5085 -0.9173 1.2558 H 0 0 -2.3127 0.8506 1.3241 H 0 0 -2.5571 0.9730 -1.1404 H 0 0 -2.7529 -0.7949 -1.2088 H 0 0 -4.8578 0.3310 -1.1224 H 0 0 2.3402 2.2621 -0.8914 H 0 0 3.5732 -0.6064 -1.2963 H 0 0 1 6 1 0 1 2 2 0 1 12 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 10 1 0 5 6 2 0 5 14 1 0 6 7 1 0 7 8 1 0 7 15 1 0 7 16 1 0 8 9 1 0 8 17 1 0 8 18 1 0 9 19 1 0 10 20 1 0 11 21 1 0 M END > Phyto_00480 > Hydroxytyrosol $$$$ Phyto_00481 SciTegic07211614013D 40 41 0 0 0 0 999 V2000 2.4376 1.4696 1.5416 C 0 0 2.5799 1.5007 0.0185 C 0 0 2 0 0 0 3.5989 1.7857 -0.2430 H 0 0 1.6094 2.5241 -0.5581 C 0 0 0.2893 1.9297 -1.0198 C 0 0 -0.2052 0.8240 -0.0796 C 0 0 2 0 0 0 -0.3499 1.2234 0.9242 H 0 0 0.8765 -0.2393 -0.0661 C 0 0 0.8196 -1.4554 0.3703 C 0 0 2.1750 -2.1246 0.2875 C 0 0 3.1774 -0.9572 0.1086 C 0 0 2 0 0 0 3.5552 -0.6142 1.0717 H 0 0 2.2817 0.1104 -0.5467 C 0 0 2 0 0 0 2.3544 0.0817 -1.6339 H 0 0 4.2509 -1.3303 -0.7577 O 0 0 -0.4295 -2.1180 0.8918 C 0 0 -1.4954 0.2430 -0.5979 C 0 0 -2.6062 0.3351 0.1293 C 0 0 -2.5992 1.1119 1.4206 C 0 0 -3.8397 -0.3205 -0.3270 C 0 0 -3.8453 -0.9470 -1.3685 O 0 0 -4.9648 -0.2272 0.4095 O 0 0 3.0798 0.6897 1.9507 H 0 0 2.7309 2.4352 1.9536 H 0 0 1.4006 1.2619 1.8054 H 0 0 1.4044 3.2764 0.2036 H 0 0 2.0846 3.0128 -1.4088 H 0 0 -0.4598 2.7204 -1.0613 H 0 0 0.4188 1.5122 -2.0182 H 0 0 2.3866 -2.6695 1.2075 H 0 0 2.2158 -2.7954 -0.5706 H 0 0 4.7808 -2.0703 -0.4311 H 0 0 -0.9514 -2.6076 0.0696 H 0 0 -0.1605 -2.8593 1.6441 H 0 0 -1.0800 -1.3662 1.3387 H 0 0 -1.5187 -0.2483 -1.5594 H 0 0 -2.7635 2.1687 1.2098 H 0 0 -3.3928 0.7434 2.0706 H 0 0 -1.6362 0.9856 1.9154 H 0 0 -5.7510 -0.6751 0.0686 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 13 1 0 2 4 1 0 4 5 1 0 4 26 1 0 4 27 1 0 5 6 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 8 1 0 6 17 1 0 8 13 1 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 30 1 0 10 31 1 0 11 12 1 0 11 13 1 0 11 15 1 0 13 14 1 0 15 32 1 0 16 33 1 0 16 34 1 0 16 35 1 0 17 18 2 0 17 36 1 0 18 19 1 0 18 20 1 0 19 37 1 0 19 38 1 0 19 39 1 0 20 21 2 0 20 22 1 0 22 40 1 0 M END > Phyto_00481 > Hydroxyvalerenic acid $$$$ Phyto_00482 SciTegic07211614013D 44 46 0 0 0 0 999 V2000 -5.2147 -0.5316 0.6895 C 0 0 -4.1525 0.4237 0.3472 N 0 0 -3.6035 0.1474 -1.0071 C 0 0 2 0 0 0 -4.3882 -0.0435 -1.7392 H 0 0 -2.6724 -1.0691 -0.7986 C 0 0 -2.2570 -0.9991 0.6856 C 0 0 -2.9748 0.2534 1.2391 C 0 0 1 0 0 0 -3.2622 0.1357 2.2839 H 0 0 -2.0530 1.4623 1.0122 C 0 0 -1.5422 1.4323 -0.4312 C 0 0 1 0 0 0 -0.9737 2.3402 -0.6327 H 0 0 -0.6855 0.2748 -0.6164 O 0 0 0.6230 0.4388 -0.3664 C 0 0 1.5736 -0.7181 -0.5368 C 0 0 1 0 0 0 1.5442 -1.0632 -1.5703 H 0 0 2.9724 -0.2734 -0.1953 C 0 0 3.2566 0.2023 1.0712 C 0 0 4.5384 0.6156 1.3827 C 0 0 5.5385 0.5427 0.4312 C 0 0 5.2557 0.0616 -0.8334 C 0 0 3.9726 -0.3467 -1.1466 C 0 0 1.1597 -1.8596 0.3941 C 0 0 -0.1187 -2.3589 -0.0038 O 0 0 1.0388 1.5141 -0.0047 O 0 0 -2.7275 1.3487 -1.3972 C 0 0 -4.8111 -1.5440 0.6759 H 0 0 -5.5985 -0.3069 1.6847 H 0 0 -6.0226 -0.4527 -0.0379 H 0 0 -3.2092 -1.9963 -0.9990 H 0 0 -1.7960 -0.9905 -1.4419 H 0 0 -1.1763 -0.8862 0.7721 H 0 0 -2.5896 -1.8919 1.2151 H 0 0 -1.2084 1.4114 1.6994 H 0 0 -2.6101 2.3834 1.1833 H 0 0 2.4762 0.2551 1.8159 H 0 0 4.7595 0.9912 2.3709 H 0 0 6.5410 0.8614 0.6760 H 0 0 6.0371 0.0043 -1.5767 H 0 0 3.7516 -0.7226 -2.1347 H 0 0 1.8966 -2.6607 0.3366 H 0 0 1.1031 -1.4908 1.4182 H 0 0 -0.4446 -3.0863 0.5438 H 0 0 -3.3150 2.2647 -1.3345 H 0 0 -2.3603 1.2174 -2.4151 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 7 1 0 2 3 1 0 3 4 1 0 3 25 1 0 3 5 1 0 5 6 1 0 5 29 1 0 5 30 1 0 6 7 1 0 6 31 1 0 6 32 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 33 1 0 9 34 1 0 10 11 1 0 10 12 1 0 10 25 1 0 12 13 1 0 13 14 1 0 13 24 2 0 14 15 1 0 14 16 1 0 14 22 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 35 1 0 18 19 2 0 18 36 1 0 19 20 1 0 19 37 1 0 20 21 2 0 20 38 1 0 21 39 1 0 22 23 1 0 22 40 1 0 22 41 1 0 23 42 1 0 25 43 1 0 25 44 1 0 M END > Phyto_00482 > Hyoscyamine $$$$ Phyto_00483 SciTegic07211614013D 89 95 0 0 0 0 999 V2000 -2.1502 -3.1577 1.9521 C 0 0 -1.3814 -1.8715 1.7915 C 0 0 -0.8798 -1.3431 2.7554 O 0 0 -1.2538 -1.3130 0.5776 O 0 0 -0.4037 -0.1022 0.4797 C 0 0 1 0 0 0 -0.3534 0.2964 -0.9910 C 0 0 2 0 0 0 -0.3205 -0.5782 -1.6549 H 0 0 0.7839 1.2805 -1.2871 C 0 0 1 0 0 0 0.9017 1.3777 -2.3712 H 0 0 0.2839 2.6236 -0.7361 C 0 0 -1.2535 2.4728 -0.5659 C 0 0 1 0 0 0 -1.6148 1.1532 -1.2902 C 0 0 2 0 0 0 -1.7147 1.3152 -2.3687 H 0 0 -2.8144 0.5414 -0.7582 O 0 0 -3.5358 -0.2237 -1.6003 C 0 0 -3.1289 -0.4395 -2.7243 O 0 0 -4.8215 -0.8002 -1.1567 C 0 0 -5.3469 -0.4643 0.0926 C 0 0 -6.5503 -1.0026 0.4986 C 0 0 -7.2317 -1.8813 -0.3250 C 0 0 -6.7140 -2.2228 -1.5619 C 0 0 -5.5141 -1.6879 -1.9825 C 0 0 -1.4957 2.2389 0.9325 C 0 0 2 0 0 0 -1.0039 3.0589 1.4975 H 0 0 -0.9573 0.9229 1.4370 C 0 0 2 0 0 0 -1.8411 0.4198 1.9227 H 0 0 -0.0649 1.1489 2.5326 O 0 0 -2.9015 2.3372 1.2223 O 0 0 -3.1937 2.9305 2.4891 C 0 0 -1.9710 3.6070 -1.0848 O 0 0 2.1230 0.8729 -0.6945 C 0 0 2 0 0 0 3.1637 1.9050 -1.0397 C 0 0 2 0 0 0 3.0905 2.1176 -2.1127 H 0 0 4.5978 1.5139 -0.7302 C 0 0 4.8759 0.1231 -1.2912 C 0 0 3.9071 -0.8696 -0.6423 C 0 0 2 0 0 0 2.4706 -0.5778 -1.0991 C 0 0 1 0 0 0 2.3316 -0.7454 -2.1757 H 0 0 1.5300 -1.4422 -0.2264 C 0 0 2 0 0 0 0.6573 -1.7432 -0.8337 H 0 0 1.0233 -0.5122 0.9102 C 0 0 1 0 0 0 1.0390 -1.0220 1.8779 H 0 0 1.9631 0.7098 0.8386 C 0 0 3.2739 0.4047 1.4015 N 0 0 3.9841 -0.7485 0.8764 C 0 0 3.2689 0.4323 2.8669 C 0 0 2.0894 -2.6228 0.3200 O 0 0 1.1561 -3.6953 0.4645 C 0 0 4.3537 -2.2641 -1.0957 C 0 0 5.6919 -2.5025 -0.6548 O 0 0 6.2074 -3.7821 -1.0275 C 0 0 2.8812 3.1198 -0.3360 O 0 0 3.3060 4.3002 -1.0203 C 0 0 -1.4589 -4.0000 1.9252 H 0 0 -2.6762 -3.1497 2.9068 H 0 0 -2.8715 -3.2535 1.1406 H 0 0 0.7378 2.8348 0.2301 H 0 0 0.5066 3.4229 -1.4421 H 0 0 -4.8142 0.2185 0.7380 H 0 0 -6.9600 -0.7403 1.4628 H 0 0 -8.1717 -2.3028 -0.0007 H 0 0 -7.2508 -2.9096 -2.1996 H 0 0 -5.1112 -1.9553 -2.9482 H 0 0 -0.4738 1.5935 3.2877 H 0 0 -2.7876 3.9416 2.5190 H 0 0 -4.2736 2.9683 2.6322 H 0 0 -2.7427 2.3342 3.2823 H 0 0 -1.7508 4.4433 -0.6522 H 0 0 4.7727 1.5335 0.3435 H 0 0 5.2745 2.2344 -1.2048 H 0 0 5.8974 -0.1769 -1.0613 H 0 0 4.7218 0.1151 -2.3693 H 0 0 1.5455 1.6144 1.2866 H 0 0 3.6373 -1.6583 1.3599 H 0 0 5.0499 -0.6430 1.1505 H 0 0 2.5601 -0.3060 3.2418 H 0 0 4.2669 0.1990 3.2381 H 0 0 2.9761 1.4244 3.2106 H 0 0 0.7473 -3.9552 -0.5119 H 0 0 1.6620 -4.5624 0.8890 H 0 0 0.3472 -3.3863 1.1266 H 0 0 3.6906 -3.0153 -0.6668 H 0 0 4.3137 -2.3226 -2.1834 H 0 0 7.2269 -3.8854 -0.6559 H 0 0 5.5828 -4.5648 -0.5972 H 0 0 6.2058 -3.8721 -2.1138 H 0 0 3.0561 5.1766 -0.4224 H 0 0 4.3841 4.2618 -1.1759 H 0 0 2.8017 4.3624 -1.9846 H 0 0 1 2 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 25 1 0 5 41 1 0 5 6 1 0 6 7 1 0 6 12 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 31 1 0 10 11 1 0 10 57 1 0 10 58 1 0 11 12 1 0 11 23 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 18 59 1 0 19 20 2 0 19 60 1 0 20 21 1 0 20 61 1 0 21 22 2 0 21 62 1 0 22 63 1 0 23 24 1 0 23 25 1 0 23 28 1 0 25 26 1 0 25 27 1 0 27 64 1 0 28 29 1 0 29 65 1 0 29 66 1 0 29 67 1 0 30 68 1 0 31 37 1 0 31 43 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 52 1 0 34 35 1 0 34 69 1 0 34 70 1 0 35 36 1 0 35 71 1 0 35 72 1 0 36 45 1 0 36 37 1 0 36 49 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 39 47 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 73 1 0 44 45 1 0 44 46 1 0 45 74 1 0 45 75 1 0 46 76 1 0 46 77 1 0 46 78 1 0 47 48 1 0 48 79 1 0 48 80 1 0 48 81 1 0 49 50 1 0 49 82 1 0 49 83 1 0 50 51 1 0 51 84 1 0 51 85 1 0 51 86 1 0 52 53 1 0 53 87 1 0 53 88 1 0 53 89 1 0 M END > Phyto_00483 > Hypaconitine $$$$ Phyto_00484 SciTegic07211614013D 91 92 0 0 0 0 999 V2000 3.1139 2.5922 0.8881 C 0 0 1.8278 2.1743 1.6036 C 0 0 1.8819 2.6363 3.0612 C 0 0 1.6915 0.6742 1.5568 C 0 0 2.4741 -0.0221 2.1575 O 0 0 0.5787 0.0432 0.7604 C 0 0 2 0 0 0 0.3632 0.7651 -0.5521 C 0 0 1.3047 1.2878 -1.1143 O 0 0 -0.9134 0.8354 -1.1232 C 0 0 -2.0075 0.2907 -0.5674 C 0 0 -1.9305 -0.4627 0.7407 C 0 0 2 0 0 0 -0.7452 0.1028 1.5128 C 0 0 -0.8457 0.5591 2.6263 O 0 0 -1.6069 -1.9325 0.4321 C 0 0 -0.3045 -2.0060 -0.3655 C 0 0 1 0 0 0 -0.4113 -1.4292 -1.2842 H 0 0 0.8792 -1.4317 0.4520 C 0 0 2 0 0 0 1.0362 -2.2059 1.7622 C 0 0 2.1727 -1.5307 -0.3591 C 0 0 3.3637 -1.1815 0.5357 C 0 0 4.6466 -1.4664 -0.2018 C 0 0 5.5609 -0.5345 -0.3098 C 0 0 5.2773 0.8603 0.1852 C 0 0 6.8964 -0.8572 -0.9291 C 0 0 -0.0073 -3.4654 -0.7159 C 0 0 -1.1026 -4.0026 -1.6007 C 0 0 -1.7594 -5.0801 -1.2490 C 0 0 -1.4362 -5.7685 0.0520 C 0 0 -2.8381 -5.6313 -2.1454 C 0 0 -3.2369 -0.3382 1.5274 C 0 0 -3.5084 1.1142 1.8238 C 0 0 -4.6444 1.6557 1.4599 C 0 0 -5.6341 0.8583 0.6502 C 0 0 -4.9614 3.0761 1.8511 C 0 0 -3.1961 0.4175 -1.1874 O 0 0 -1.0677 1.5623 -2.4342 C 0 0 -1.2679 3.0328 -2.1728 C 0 0 -0.4618 3.9105 -2.7168 C 0 0 0.5886 3.4612 -3.6996 C 0 0 -0.5849 5.3695 -2.3599 C 0 0 3.9703 2.1340 1.3828 H 0 0 3.0754 2.2631 -0.1504 H 0 0 3.2125 3.6772 0.9219 H 0 0 0.9714 2.6326 1.1088 H 0 0 2.0665 3.7100 3.0954 H 0 0 0.9320 2.4153 3.5479 H 0 0 2.6858 2.1127 3.5787 H 0 0 -1.4935 -2.4839 1.3655 H 0 0 -2.4169 -2.3685 -0.1527 H 0 0 0.1135 -2.1362 2.3383 H 0 0 1.2494 -3.2521 1.5428 H 0 0 1.8576 -1.7809 2.3391 H 0 0 2.2878 -2.5466 -0.7370 H 0 0 2.1308 -0.8341 -1.1964 H 0 0 3.3229 -0.1245 0.7988 H 0 0 3.3250 -1.7837 1.4434 H 0 0 4.8123 -2.4390 -0.6413 H 0 0 5.1220 0.8385 1.2639 H 0 0 6.1231 1.5073 -0.0471 H 0 0 4.3815 1.2440 -0.3031 H 0 0 6.9159 -1.9063 -1.2243 H 0 0 7.0510 -0.2298 -1.8068 H 0 0 7.6881 -0.6691 -0.2039 H 0 0 0.9462 -3.5261 -1.2406 H 0 0 0.0431 -4.0557 0.1990 H 0 0 -1.3460 -3.4993 -2.5247 H 0 0 -2.0680 -5.3651 0.8433 H 0 0 -1.6180 -6.8386 -0.0481 H 0 0 -0.3887 -5.5998 0.3019 H 0 0 -2.4094 -5.8886 -3.1140 H 0 0 -3.2684 -6.5232 -1.6901 H 0 0 -3.6168 -4.8806 -2.2807 H 0 0 -4.0567 -0.7481 0.9374 H 0 0 -3.1514 -0.8903 2.4633 H 0 0 -2.7664 1.7086 2.3362 H 0 0 -6.2984 0.3143 1.3217 H 0 0 -6.2207 1.5329 0.0267 H 0 0 -5.0990 0.1509 0.0167 H 0 0 -4.1337 3.4872 2.4289 H 0 0 -5.1107 3.6756 0.9530 H 0 0 -5.8693 3.0929 2.4541 H 0 0 -3.1966 0.8533 -2.0506 H 0 0 -0.1708 1.4192 -3.0368 H 0 0 -1.9315 1.1674 -2.9691 H 0 0 -2.0760 3.3632 -1.5369 H 0 0 0.1049 3.0445 -4.5831 H 0 0 1.2030 4.3136 -3.9897 H 0 0 1.2175 2.7007 -3.2369 H 0 0 -0.4276 5.4960 -1.2887 H 0 0 0.1641 5.9418 -2.9072 H 0 0 -1.5801 5.7258 -2.6256 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 3 1 0 2 4 1 0 2 44 1 0 3 45 1 0 3 46 1 0 3 47 1 0 4 5 2 0 4 6 1 0 6 12 1 0 6 17 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 36 1 0 10 11 1 0 10 35 1 0 11 12 1 0 11 14 1 0 11 30 1 0 12 13 2 0 14 15 1 0 14 48 1 0 14 49 1 0 15 16 1 0 15 17 1 0 15 25 1 0 17 18 1 0 17 19 1 0 18 50 1 0 18 51 1 0 18 52 1 0 19 20 1 0 19 53 1 0 19 54 1 0 20 21 1 0 20 55 1 0 20 56 1 0 21 22 2 0 21 57 1 0 22 23 1 0 22 24 1 0 23 58 1 0 23 59 1 0 23 60 1 0 24 61 1 0 24 62 1 0 24 63 1 0 25 26 1 0 25 64 1 0 25 65 1 0 26 27 2 0 26 66 1 0 27 28 1 0 27 29 1 0 28 67 1 0 28 68 1 0 28 69 1 0 29 70 1 0 29 71 1 0 29 72 1 0 30 31 1 0 30 73 1 0 30 74 1 0 31 32 2 0 31 75 1 0 32 33 1 0 32 34 1 0 33 76 1 0 33 77 1 0 33 78 1 0 34 79 1 0 34 80 1 0 34 81 1 0 35 82 1 0 36 37 1 0 36 83 1 0 36 84 1 0 37 38 2 0 37 85 1 0 38 39 1 0 38 40 1 0 39 86 1 0 39 87 1 0 39 88 1 0 40 89 1 0 40 90 1 0 40 91 1 0 M END > Phyto_00484 > Hyperforin $$$$ Phyto_00485 SciTegic07211614013D 54 61 0 0 0 0 999 V2000 -0.4901 -4.6581 -1.5862 C 0 0 -1.2657 -3.5962 -0.8483 C 0 0 -2.6419 -3.6304 -0.9556 C 0 0 -3.4254 -2.5551 -0.5475 C 0 0 -2.7974 -1.3723 -0.1466 C 0 0 -1.3895 -1.3443 -0.0820 C 0 0 -0.6340 -2.5396 -0.1925 C 0 0 0.7649 -2.5056 0.2356 C 0 0 1.4555 -1.2743 0.1409 C 0 0 2.8616 -1.2201 0.2275 C 0 0 3.5516 -2.3717 0.6168 C 0 0 2.8363 -3.5259 0.9152 C 0 0 1.4615 -3.5908 0.7699 C 0 0 0.7923 -4.8699 1.1929 C 0 0 4.9028 -2.3737 0.6998 O 0 0 3.5655 0.0394 -0.0473 C 0 0 4.7818 0.0584 -0.1211 O 0 0 2.7976 1.2760 -0.2378 C 0 0 3.4356 2.4916 -0.5089 C 0 0 2.6765 3.6372 -0.7182 C 0 0 1.2934 3.5983 -0.6502 C 0 0 0.6394 2.4441 -0.1906 C 0 0 1.3898 1.2469 -0.1275 C 0 0 0.6998 -0.0305 0.0207 C 0 0 -0.6986 -0.0643 0.0308 C 0 0 -1.4552 1.1762 0.1637 C 0 0 -0.7709 2.4132 0.1996 C 0 0 -1.4892 3.5517 0.5973 C 0 0 -2.8672 3.5023 0.7170 C 0 0 -3.5630 2.3134 0.5445 C 0 0 -2.8623 1.1297 0.2842 C 0 0 -3.5643 -0.1501 0.1299 C 0 0 -4.7774 -0.1994 0.2342 O 0 0 -4.9160 2.3123 0.6241 O 0 0 -0.8657 4.7260 0.8625 O 0 0 0.6013 4.6872 -1.0643 O 0 0 4.7868 2.5662 -0.5690 O 0 0 -4.7740 -2.6620 -0.5397 O 0 0 -0.3457 -5.5207 -0.9356 H 0 0 -1.0443 -4.9616 -2.4744 H 0 0 0.4803 -4.2596 -1.8821 H 0 0 -3.1190 -4.5244 -1.3293 H 0 0 3.3638 -4.3991 1.2730 H 0 0 0.8539 -5.5972 0.3833 H 0 0 1.2924 -5.2667 2.0765 H 0 0 -0.2542 -4.6728 1.4255 H 0 0 5.2439 -2.1197 1.5683 H 0 0 3.1691 4.5609 -0.9808 H 0 0 -3.4108 4.4074 0.9505 H 0 0 -5.2575 2.1516 1.5144 H 0 0 -0.8595 5.3446 0.1193 H 0 0 0.3551 4.6646 -1.9992 H 0 0 5.2078 2.7649 0.2786 H 0 0 -5.1945 -2.3962 -1.3690 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 42 1 0 4 5 2 0 4 38 1 0 5 32 1 0 5 6 1 0 6 25 1 0 6 7 2 0 7 8 1 0 8 13 1 0 8 9 2 0 9 24 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 15 1 0 12 13 2 0 12 43 1 0 13 14 1 0 14 44 1 0 14 45 1 0 14 46 1 0 15 47 1 0 16 17 2 0 16 18 1 0 18 23 1 0 18 19 2 0 19 20 1 0 19 37 1 0 20 21 2 0 20 48 1 0 21 22 1 0 21 36 1 0 22 27 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 31 1 0 26 27 2 0 27 28 1 0 28 29 2 0 28 35 1 0 29 30 1 0 29 49 1 0 30 31 2 0 30 34 1 0 31 32 1 0 32 33 2 0 34 50 1 0 35 51 1 0 36 52 1 0 37 53 1 0 38 54 1 0 M END > Phyto_00485 > Hypericin $$$$ Phyto_00486 SciTegic07211614013D 53 56 0 0 0 0 999 V2000 0.9040 1.9932 -1.8227 C 0 0 1.9407 2.8934 -1.9434 C 0 0 2.2023 3.7968 -0.9227 C 0 0 1.4177 3.7984 0.2292 C 0 0 0.3736 2.9021 0.3554 C 0 0 0.1133 1.9887 -0.6702 C 0 0 -0.9966 1.0269 -0.5391 C 0 0 -0.7646 -0.2853 -0.8234 C 0 0 -1.8222 -1.2235 -0.7016 C 0 0 -1.6515 -2.4070 -0.9474 O 0 0 -3.1312 -0.7151 -0.2614 C 0 0 -4.2325 -1.5692 -0.1203 C 0 0 -5.4472 -1.0520 0.2902 C 0 0 -5.5742 0.3073 0.5550 C 0 0 -4.4903 1.1595 0.4116 C 0 0 -3.2640 0.6599 0.0010 C 0 0 -2.1996 1.4769 -0.1432 O 0 0 -6.7715 0.8046 0.9575 O 0 0 -4.1067 -2.8955 -0.3793 O 0 0 0.4714 -0.6928 -1.2213 O 0 0 1.1827 -1.5635 -0.3393 C 0 0 1 0 0 0 0.5318 -2.3829 -0.0343 H 0 0 2.4105 -2.1275 -1.0590 C 0 0 1 0 0 0 3.0418 -1.3069 -1.4000 H 0 0 3.2001 -3.0115 -0.0887 C 0 0 2 0 0 0 2.5865 -3.8604 0.2128 H 0 0 3.5777 -2.1860 1.1450 C 0 0 2 0 0 0 4.0920 -2.8220 1.8655 H 0 0 2.3048 -1.6197 1.7796 C 0 0 2 0 0 0 1.6688 -2.4399 2.1126 H 0 0 1.6025 -0.8331 0.8151 O 0 0 2.6778 -0.7444 2.9778 C 0 0 1.4879 -0.3106 3.6396 O 0 0 4.4373 -1.1126 0.7566 O 0 0 4.3869 -3.4833 -0.7298 O 0 0 1.9905 -2.9065 -2.1809 O 0 0 1.6767 4.6853 1.2270 O 0 0 3.2256 4.6821 -1.0469 O 0 0 0.7030 1.2911 -2.6183 H 0 0 2.5513 2.8957 -2.8343 H 0 0 -0.2375 2.9048 1.2458 H 0 0 -6.2994 -1.7052 0.4058 H 0 0 -4.6013 2.2135 0.6195 H 0 0 -6.8947 0.8054 1.9166 H 0 0 -4.2940 -3.1366 -1.2969 H 0 0 3.2902 -1.3202 3.6717 H 0 0 3.2388 0.1241 2.6326 H 0 0 1.6489 0.2500 4.4109 H 0 0 5.2626 -1.3997 0.3425 H 0 0 4.2223 -4.0092 -1.5244 H 0 0 1.4797 -2.4103 -2.8351 H 0 0 1.2027 5.5238 1.1409 H 0 0 2.9727 5.5204 -1.4573 H 0 0 1 6 1 0 1 2 2 0 1 39 1 0 2 3 1 0 2 40 1 0 3 4 2 0 3 38 1 0 4 5 1 0 4 37 1 0 5 6 2 0 5 41 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 42 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 43 1 0 16 17 1 0 18 44 1 0 19 45 1 0 20 21 1 0 21 22 1 0 21 31 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 36 1 0 25 26 1 0 25 27 1 0 25 35 1 0 27 28 1 0 27 29 1 0 27 34 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 1 0 32 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 37 52 1 0 38 53 1 0 M END > Phyto_00486 > Hyperoside $$$$ Phyto_00487 SciTegic07211614013D 61 64 0 0 0 0 999 V2000 -5.5082 -3.5666 0.1453 C 0 0 -4.6716 -2.4697 -0.2277 O 0 0 -3.2967 -2.6426 0.1212 C 0 0 -2.4995 -1.4146 -0.3233 C 0 0 1 0 0 0 -2.5875 -1.2901 -1.4026 H 0 0 -3.0341 -0.1707 0.3834 C 0 0 -2.1291 1.0090 0.1404 C 0 0 -2.6451 2.2765 0.3778 C 0 0 -1.8664 3.4036 0.1816 C 0 0 -2.3806 4.6395 0.4219 O 0 0 -3.7341 4.7020 0.8758 C 0 0 -0.5573 3.2667 -0.2622 C 0 0 -0.0453 1.9997 -0.5080 C 0 0 1.2465 2.1243 -0.9323 O 0 0 1.3883 3.5004 -1.3325 C 0 0 0.4114 4.1914 -0.5311 O 0 0 -0.8351 0.8693 -0.3102 C 0 0 -0.2197 -0.4741 -0.6037 C 0 0 1 0 0 0 -0.2026 -0.6337 -1.6818 H 0 0 1.1914 -0.5002 -0.0753 C 0 0 2.2474 -0.7221 -0.9393 C 0 0 3.5458 -0.7417 -0.4558 C 0 0 4.5862 -0.9547 -1.3053 O 0 0 4.2683 -1.1461 -2.6853 C 0 0 3.7825 -0.5476 0.9016 C 0 0 5.0547 -0.5710 1.3818 O 0 0 5.2220 -0.3647 2.7859 C 0 0 2.7191 -0.3309 1.7631 C 0 0 1.4265 -0.3078 1.2735 C 0 0 -1.0249 -1.5906 0.0578 C 0 0 2 0 0 0 -0.9158 -1.5298 1.1406 H 0 0 -0.5237 -2.9493 -0.4358 C 0 0 -1.1563 -3.9904 0.3111 O 0 0 -0.7557 -5.3072 -0.0730 C 0 0 -5.4655 -3.7051 1.2256 H 0 0 -6.5354 -3.3582 -0.1539 H 0 0 -5.1619 -4.4730 -0.3512 H 0 0 -2.9045 -3.5298 -0.3759 H 0 0 -3.2081 -2.7620 1.2010 H 0 0 -4.0321 0.0550 0.0077 H 0 0 -3.0883 -0.3616 1.4552 H 0 0 -3.6628 2.3833 0.7231 H 0 0 -4.0183 5.7431 1.0287 H 0 0 -4.3888 4.2524 0.1293 H 0 0 -3.8275 4.1581 1.8158 H 0 0 1.1647 3.6158 -2.3930 H 0 0 2.3919 3.8626 -1.1099 H 0 0 2.0607 -0.8762 -1.9919 H 0 0 5.1863 -1.3053 -3.2510 H 0 0 3.6205 -2.0162 -2.7916 H 0 0 3.7556 -0.2627 -3.0659 H 0 0 6.2822 -0.4077 3.0356 H 0 0 4.8236 0.6122 3.0596 H 0 0 4.6880 -1.1414 3.3334 H 0 0 2.9000 -0.1803 2.8172 H 0 0 0.5985 -0.1388 1.9460 H 0 0 -0.7639 -3.0630 -1.4929 H 0 0 0.5562 -3.0094 -0.3001 H 0 0 -1.2801 -6.0399 0.5403 H 0 0 -1.0008 -5.4698 -1.1226 H 0 0 0.3193 -5.4162 0.0702 H 0 0 1 2 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 3 1 0 3 4 1 0 3 38 1 0 3 39 1 0 4 5 1 0 4 30 1 0 4 6 1 0 6 7 1 0 6 40 1 0 6 41 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 42 1 0 9 10 1 0 9 12 2 0 10 11 1 0 11 43 1 0 11 44 1 0 11 45 1 0 12 16 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 15 46 1 0 15 47 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 30 1 0 20 29 1 0 20 21 2 0 21 22 1 0 21 48 1 0 22 23 1 0 22 25 2 0 23 24 1 0 24 49 1 0 24 50 1 0 24 51 1 0 25 26 1 0 25 28 1 0 26 27 1 0 27 52 1 0 27 53 1 0 27 54 1 0 28 29 2 0 28 55 1 0 29 56 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 57 1 0 32 58 1 0 33 34 1 0 34 59 1 0 34 60 1 0 34 61 1 0 M END > Phyto_00487 > Hypophyllanthin $$$$ Phyto_00488 SciTegic07211614013D 88 92 0 0 0 0 999 V2000 5.4471 -0.5682 -2.1420 C 0 0 5.0387 0.5098 -1.1361 C 0 0 1 0 0 0 4.6960 0.0369 -0.2157 H 0 0 6.2415 1.4067 -0.8321 C 0 0 1 0 0 0 6.6106 1.8474 -1.7582 H 0 0 5.8095 2.5187 0.1288 C 0 0 2 0 0 0 5.4875 2.0798 1.0732 H 0 0 4.6478 3.2965 -0.4972 C 0 0 2 0 0 0 4.2975 4.0545 0.2033 H 0 0 3.5065 2.3265 -0.8141 C 0 0 1 0 0 0 2.6937 2.8673 -1.2989 H 0 0 3.9836 1.3006 -1.6870 O 0 0 3.0310 1.7378 0.3980 O 0 0 1.8212 1.1162 0.3499 C 0 0 1.7287 -0.2247 0.5733 C 0 0 0.5571 -0.8824 0.5369 O 0 0 -0.6117 -0.2603 0.2760 C 0 0 -0.6280 1.1237 0.0305 C 0 0 0.6461 1.8592 0.0660 C 0 0 0.6903 3.0615 -0.1401 O 0 0 -1.8374 1.7776 -0.2404 C 0 0 -3.0133 1.0516 -0.2643 C 0 0 -2.9943 -0.3178 -0.0206 C 0 0 -1.8027 -0.9703 0.2532 C 0 0 -1.8006 -2.4533 0.5206 C 0 0 -1.5656 -3.1961 -0.7694 C 0 0 -0.5647 -4.0353 -0.8690 C 0 0 0.4283 -4.1610 0.2576 C 0 0 -0.4062 -4.8751 -2.1103 C 0 0 -4.1553 -1.0210 -0.0457 O 0 0 -5.3505 -0.2903 -0.3278 C 0 0 1 0 0 0 -5.2348 0.2466 -1.2693 H 0 0 -6.5292 -1.2612 -0.4353 C 0 0 1 0 0 0 -6.6204 -1.8274 0.4917 H 0 0 -7.8155 -0.4656 -0.6778 C 0 0 2 0 0 0 -7.7442 0.0616 -1.6291 H 0 0 -7.9981 0.5470 0.4569 C 0 0 1 0 0 0 -8.1189 0.0174 1.4019 H 0 0 -6.7626 1.4481 0.5299 C 0 0 2 0 0 0 -6.6655 2.0079 -0.4004 H 0 0 -5.5983 0.6430 0.7256 O 0 0 -6.9109 2.4236 1.6992 C 0 0 -5.8144 3.3400 1.6971 O 0 0 -9.1565 1.3445 0.2035 O 0 0 -8.9323 -1.3567 -0.7076 O 0 0 -6.3104 -2.1592 -1.5251 O 0 0 -1.8540 3.1139 -0.4771 O 0 0 2.9594 -0.9823 0.8661 C 0 0 3.2371 -2.1638 0.1724 C 0 0 4.3910 -2.8649 0.4450 C 0 0 5.2722 -2.4061 1.4165 C 0 0 4.9974 -1.2353 2.1125 C 0 0 3.8490 -0.5243 1.8423 C 0 0 6.4056 -3.1037 1.6861 O 0 0 6.6265 -4.2984 0.9338 C 0 0 5.0885 3.9253 -1.7023 O 0 0 6.9079 3.4024 0.3621 O 0 0 7.2767 0.6288 -0.2276 O 0 0 5.7902 -0.0953 -3.0622 H 0 0 6.2519 -1.1713 -1.7216 H 0 0 4.5903 -1.2061 -2.3590 H 0 0 -3.9492 1.5488 -0.4724 H 0 0 -1.0070 -2.6938 1.2281 H 0 0 -2.7626 -2.7484 0.9397 H 0 0 -2.2223 -3.0364 -1.6118 H 0 0 0.0463 -4.8592 1.0024 H 0 0 1.3766 -4.5297 -0.1333 H 0 0 0.5802 -3.1851 0.7186 H 0 0 -1.2122 -4.6480 -2.8080 H 0 0 0.5529 -4.6539 -2.5786 H 0 0 -0.4446 -5.9309 -1.8420 H 0 0 -7.8455 2.9750 1.5961 H 0 0 -6.9184 1.8681 2.6370 H 0 0 -5.8431 3.9893 2.4131 H 0 0 -9.9771 0.8369 0.1398 H 0 0 -8.8816 -2.0278 -1.4019 H 0 0 -5.5111 -2.6963 -1.4378 H 0 0 -1.9699 3.6526 0.3175 H 0 0 2.5504 -2.5237 -0.5794 H 0 0 4.6088 -3.7752 -0.0938 H 0 0 5.6855 -0.8820 2.8663 H 0 0 3.6364 0.3858 2.3835 H 0 0 7.5643 -4.7570 1.2473 H 0 0 5.8058 -4.9943 1.1079 H 0 0 6.6778 -4.0552 -0.1275 H 0 0 4.3869 4.3804 -2.1879 H 0 0 6.7048 4.1322 0.9632 H 0 0 7.5957 -0.0981 -0.7798 H 0 0 1 2 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 58 1 0 6 7 1 0 6 8 1 0 6 57 1 0 8 9 1 0 8 10 1 0 8 56 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 48 1 0 16 17 1 0 17 24 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 2 0 21 47 1 0 22 23 1 0 22 62 1 0 23 24 2 0 23 30 1 0 24 25 1 0 25 26 1 0 25 63 1 0 25 64 1 0 26 27 2 0 26 65 1 0 27 28 1 0 27 29 1 0 28 66 1 0 28 67 1 0 28 68 1 0 29 69 1 0 29 70 1 0 29 71 1 0 30 31 1 0 31 32 1 0 31 41 1 0 31 33 1 0 33 34 1 0 33 35 1 0 33 46 1 0 35 36 1 0 35 37 1 0 35 45 1 0 37 38 1 0 37 39 1 0 37 44 1 0 39 40 1 0 39 41 1 0 39 42 1 0 42 43 1 0 42 72 1 0 42 73 1 0 43 74 1 0 44 75 1 0 45 76 1 0 46 77 1 0 47 78 1 0 48 53 1 0 48 49 2 0 49 50 1 0 49 79 1 0 50 51 2 0 50 80 1 0 51 52 1 0 51 54 1 0 52 53 2 0 52 81 1 0 53 82 1 0 54 55 1 0 55 83 1 0 55 84 1 0 55 85 1 0 56 86 1 0 57 87 1 0 58 88 1 0 M END > Phyto_00488 > Icariin $$$$ Phyto_00489 SciTegic07211614013D 68 71 0 0 0 0 999 V2000 -2.6143 -3.1972 -0.1482 C 0 0 -1.4945 -3.4103 0.8375 C 0 0 -0.3469 -2.8019 0.6668 C 0 0 -0.1393 -1.9061 -0.5271 C 0 0 0.1899 -0.5123 -0.0581 C 0 0 1.5096 -0.1468 0.1543 C 0 0 1.8294 1.1359 0.5872 C 0 0 0.8289 2.0630 0.8107 C 0 0 -0.5078 1.7007 0.5980 C 0 0 -0.8277 0.4054 0.1551 C 0 0 -2.1172 0.0661 -0.0526 O 0 0 -3.1282 0.9297 0.1438 C 0 0 -2.9248 2.2088 0.5670 C 0 0 -1.6031 2.6572 0.8235 C 0 0 -1.3824 3.7960 1.2037 O 0 0 -3.9814 3.0464 0.7521 O 0 0 -4.5085 0.4760 -0.1076 C 0 0 -4.8248 -0.1784 -1.3016 C 0 0 -6.1146 -0.6047 -1.5301 C 0 0 -7.1028 -0.3757 -0.5804 C 0 0 -6.7940 0.2791 0.6056 C 0 0 -5.5059 0.7042 0.8449 C 0 0 -8.3741 -0.7927 -0.8123 O 0 0 -8.6223 -1.4592 -2.0517 C 0 0 1.1389 3.3148 1.2335 O 0 0 2.5002 -1.0496 -0.0617 O 0 0 3.8398 -0.6121 0.1751 C 0 0 1 0 0 0 3.9213 -0.2241 1.1905 H 0 0 4.8004 -1.7913 0.0005 C 0 0 1 0 0 0 4.6902 -2.2055 -1.0017 H 0 0 6.2385 -1.3015 0.1964 C 0 0 2 0 0 0 6.3625 -0.9328 1.2146 H 0 0 6.5207 -0.1696 -0.7963 C 0 0 1 0 0 0 6.4459 -0.5502 -1.8150 H 0 0 5.4936 0.9469 -0.5906 C 0 0 2 0 0 0 5.5969 1.3552 0.4147 H 0 0 4.1767 0.4174 -0.7569 O 0 0 5.7316 2.0549 -1.6186 C 0 0 4.8489 3.1472 -1.3545 O 0 0 7.8354 0.3441 -0.5737 O 0 0 7.1481 -2.3789 -0.0359 O 0 0 4.5022 -2.7978 0.9701 O 0 0 -1.6947 -4.3233 2.0196 C 0 0 -2.4870 -3.8724 -0.9943 H 0 0 -3.5691 -3.3990 0.3373 H 0 0 -2.5967 -2.1658 -0.5006 H 0 0 0.4503 -2.9424 1.3817 H 0 0 0.6831 -2.2900 -1.1308 H 0 0 -1.0496 -1.8824 -1.1263 H 0 0 2.8619 1.4080 0.7494 H 0 0 -3.7338 3.9313 1.0532 H 0 0 -4.0583 -0.3531 -2.0421 H 0 0 -6.3590 -1.1141 -2.4505 H 0 0 -7.5652 0.4546 1.3411 H 0 0 -5.2667 1.2128 1.7672 H 0 0 -8.3775 -0.7923 -2.8783 H 0 0 -8.0046 -2.3552 -2.1125 H 0 0 -9.6743 -1.7387 -2.1096 H 0 0 1.2899 3.9460 0.5166 H 0 0 6.7641 2.3975 -1.5509 H 0 0 5.5419 1.6683 -2.6199 H 0 0 4.9447 3.8876 -1.9691 H 0 0 8.5380 -0.3106 -0.6872 H 0 0 7.0262 -3.1317 0.5586 H 0 0 3.6040 -3.1504 0.9074 H 0 0 -2.0816 -3.7486 2.8611 H 0 0 -2.4057 -5.1068 1.7572 H 0 0 -0.7418 -4.7749 2.2954 H 0 0 1 2 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 3 2 0 2 43 1 0 3 4 1 0 3 47 1 0 4 5 1 0 4 48 1 0 4 49 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 26 1 0 7 8 2 0 7 50 1 0 8 9 1 0 8 25 1 0 9 14 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 51 1 0 17 22 1 0 17 18 2 0 18 19 1 0 18 52 1 0 19 20 2 0 19 53 1 0 20 21 1 0 20 23 1 0 21 22 2 0 21 54 1 0 22 55 1 0 23 24 1 0 24 56 1 0 24 57 1 0 24 58 1 0 25 59 1 0 26 27 1 0 27 28 1 0 27 37 1 0 27 29 1 0 29 30 1 0 29 31 1 0 29 42 1 0 31 32 1 0 31 33 1 0 31 41 1 0 33 34 1 0 33 35 1 0 33 40 1 0 35 36 1 0 35 37 1 0 35 38 1 0 38 39 1 0 38 60 1 0 38 61 1 0 39 62 1 0 40 63 1 0 41 64 1 0 42 65 1 0 43 66 1 0 43 67 1 0 43 68 1 0 M END > Phyto_00489 > Icariside I $$$$ Phyto_00490 SciTegic07211614013D 67 70 0 0 0 0 999 V2000 3.1470 0.0020 3.2198 C 0 0 3.2007 -1.0097 2.0733 C 0 0 2 0 0 0 2.7707 -1.9556 2.4026 H 0 0 4.6567 -1.2293 1.6540 C 0 0 2 0 0 0 5.0996 -0.2768 1.3631 H 0 0 4.6977 -2.1967 0.4671 C 0 0 1 0 0 0 4.3003 -3.1648 0.7718 H 0 0 3.8446 -1.6277 -0.6709 C 0 0 1 0 0 0 3.8231 -2.3350 -1.5000 H 0 0 2.4200 -1.3927 -0.1618 C 0 0 1 0 0 0 1.9796 -2.3437 0.1379 H 0 0 2.4564 -0.5092 0.9608 O 0 0 1.6324 -0.8096 -1.2019 O 0 0 0.2851 -0.7774 -1.0125 C 0 0 -0.3595 0.4139 -0.8653 C 0 0 -1.6877 0.4963 -0.6767 O 0 0 -2.4775 -0.5964 -0.6196 C 0 0 -1.9118 -1.8763 -0.7542 C 0 0 -0.4598 -1.9843 -0.9673 C 0 0 0.0835 -3.0700 -1.0949 O 0 0 -2.7255 -3.0159 -0.7015 C 0 0 -4.0861 -2.8723 -0.5048 C 0 0 -4.6424 -1.6050 -0.3663 C 0 0 -3.8447 -0.4731 -0.4230 C 0 0 -4.4635 0.8926 -0.2716 C 0 0 -4.5532 1.2440 1.1912 C 0 0 -5.7013 1.6041 1.7091 C 0 0 -6.9014 1.7993 0.8189 C 0 0 -5.8218 1.8232 3.1952 C 0 0 -5.9800 -1.4755 -0.1731 O 0 0 -2.1810 -4.2516 -0.8369 O 0 0 0.4292 1.6588 -0.9143 C 0 0 0.2464 2.6434 0.0610 C 0 0 0.9888 3.8027 0.0140 C 0 0 1.9112 3.9986 -1.0066 C 0 0 2.0921 3.0251 -1.9815 C 0 0 1.3579 1.8605 -1.9395 C 0 0 2.6375 5.1451 -1.0518 O 0 0 2.4870 6.0519 0.0424 C 0 0 4.4038 -0.3895 -1.1138 O 0 0 6.0465 -2.3524 0.0215 O 0 0 5.3913 -1.7835 2.7473 O 0 0 3.5767 0.9479 2.8901 H 0 0 2.1103 0.1582 3.5182 H 0 0 3.7156 -0.3795 4.0679 H 0 0 -4.7189 -3.7463 -0.4590 H 0 0 -3.8467 1.6300 -0.7853 H 0 0 -5.4631 0.8888 -0.7062 H 0 0 -3.6709 1.1990 1.8124 H 0 0 -7.3908 0.8395 0.6531 H 0 0 -7.6004 2.4857 1.2966 H 0 0 -6.5812 2.2137 -0.1370 H 0 0 -4.8584 1.6361 3.6694 H 0 0 -6.1277 2.8517 3.3872 H 0 0 -6.5667 1.1404 3.6039 H 0 0 -6.2453 -1.4799 0.7568 H 0 0 -2.1450 -4.5676 -1.7501 H 0 0 -0.4730 2.4936 0.8526 H 0 0 0.8514 4.5620 0.7696 H 0 0 2.8098 3.1818 -2.7732 H 0 0 1.4997 1.1041 -2.6972 H 0 0 1.4657 6.4320 0.0614 H 0 0 2.6987 5.5321 0.9768 H 0 0 3.1820 6.8831 -0.0765 H 0 0 3.9104 0.0304 -1.8317 H 0 0 6.1449 -2.9485 -0.7336 H 0 0 5.3627 -1.2480 3.5520 H 0 0 1 2 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 42 1 0 6 7 1 0 6 8 1 0 6 41 1 0 8 9 1 0 8 10 1 0 8 40 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 32 1 0 16 17 1 0 17 24 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 2 0 21 31 1 0 22 23 1 0 22 46 1 0 23 24 2 0 23 30 1 0 24 25 1 0 25 26 1 0 25 47 1 0 25 48 1 0 26 27 2 0 26 49 1 0 27 28 1 0 27 29 1 0 28 50 1 0 28 51 1 0 28 52 1 0 29 53 1 0 29 54 1 0 29 55 1 0 30 56 1 0 31 57 1 0 32 37 1 0 32 33 2 0 33 34 1 0 33 58 1 0 34 35 2 0 34 59 1 0 35 36 1 0 35 38 1 0 36 37 2 0 36 60 1 0 37 61 1 0 38 39 1 0 39 62 1 0 39 63 1 0 39 64 1 0 40 65 1 0 41 66 1 0 42 67 1 0 M END > Phyto_00490 > Icariside II $$$$ Phyto_00491 SciTegic07211614013D 47 49 0 0 0 0 999 V2000 3.9566 3.9368 -0.7253 C 0 0 3.1533 3.5235 0.4810 C 0 0 2.3003 2.5333 0.3919 C 0 0 2.2120 1.7268 -0.8780 C 0 0 2.3912 0.2650 -0.5582 C 0 0 3.6588 -0.2950 -0.5657 C 0 0 3.8404 -1.6426 -0.2727 C 0 0 2.7530 -2.4403 0.0299 C 0 0 1.4682 -1.8811 0.0389 C 0 0 1.2875 -0.5189 -0.2576 C 0 0 0.0469 0.0119 -0.2468 O 0 0 -1.0446 -0.7179 0.0405 C 0 0 -0.9778 -2.0452 0.3413 C 0 0 0.2837 -2.6949 0.3557 C 0 0 0.3829 -3.8813 0.6253 O 0 0 -2.1116 -2.7419 0.6260 O 0 0 -2.3631 -0.0579 0.0294 C 0 0 -3.4375 -0.6494 -0.6414 C 0 0 -4.6688 -0.0318 -0.6447 C 0 0 -4.8411 1.1824 0.0086 C 0 0 -3.7745 1.7768 0.6719 C 0 0 -2.5410 1.1639 0.6848 C 0 0 -6.0554 1.7902 -0.0016 O 0 0 -7.1082 1.1245 -0.7021 C 0 0 2.9282 -3.7554 0.3156 O 0 0 4.7340 0.4793 -0.8614 O 0 0 3.3313 4.2494 1.7896 C 0 0 3.2824 4.1557 -1.5533 H 0 0 4.5393 4.8264 -0.4863 H 0 0 4.6292 3.1272 -1.0087 H 0 0 1.6604 2.2949 1.2287 H 0 0 2.9940 2.0466 -1.5667 H 0 0 1.2364 1.8808 -1.3391 H 0 0 4.8337 -2.0667 -0.2812 H 0 0 -1.9595 -3.6756 0.8265 H 0 0 -3.3034 -1.5911 -1.1529 H 0 0 -5.5004 -0.4901 -1.1592 H 0 0 -3.9130 2.7206 1.1783 H 0 0 -1.7125 1.6268 1.2003 H 0 0 -6.8304 1.0075 -1.7496 H 0 0 -7.2757 0.1429 -0.2587 H 0 0 -8.0214 1.7154 -0.6321 H 0 0 2.8867 -4.3348 -0.4575 H 0 0 4.9531 0.5051 -1.8029 H 0 0 4.1143 3.7630 2.3713 H 0 0 3.6126 5.2845 1.5956 H 0 0 2.3957 4.2258 2.3483 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 2 0 2 27 1 0 3 4 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 26 1 0 7 8 2 0 7 34 1 0 8 9 1 0 8 25 1 0 9 14 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 35 1 0 17 22 1 0 17 18 2 0 18 19 1 0 18 36 1 0 19 20 2 0 19 37 1 0 20 21 1 0 20 23 1 0 21 22 2 0 21 38 1 0 22 39 1 0 23 24 1 0 24 40 1 0 24 41 1 0 24 42 1 0 25 43 1 0 26 44 1 0 27 45 1 0 27 46 1 0 27 47 1 0 M END > Phyto_00491 > Icaritin $$$$ Phyto_00492 SciTegic07211614013D 34 36 0 0 0 0 999 V2000 -5.5416 -1.6132 0.2887 C 0 0 -4.3093 -0.8922 -0.1936 C 0 0 -3.1292 -1.2379 0.2582 C 0 0 -1.8875 -0.6078 -0.3181 C 0 0 -1.0021 -0.2432 0.7427 O 0 0 0.1745 0.3426 0.3913 C 0 0 1.2959 -0.4403 0.1555 C 0 0 2.5138 0.1667 -0.2133 C 0 0 2.5996 1.5538 -0.3321 C 0 0 1.4737 2.3299 -0.0891 C 0 0 0.2543 1.7261 0.2743 C 0 0 -0.6458 2.7175 0.4428 O 0 0 -0.0867 3.9185 0.2121 C 0 0 1.2027 3.7740 -0.1179 C 0 0 3.6841 -0.6811 -0.4625 C 0 0 3.5427 -2.0244 -0.3315 C 0 0 2.2925 -2.5663 0.0357 C 0 0 2.1803 -3.7736 0.1495 O 0 0 1.2245 -1.7871 0.2632 O 0 0 -4.4344 0.2265 -1.1955 C 0 0 -5.9343 -1.1104 1.1724 H 0 0 -6.2964 -1.6084 -0.4976 H 0 0 -5.2854 -2.6424 0.5400 H 0 0 -3.0460 -1.9778 1.0406 H 0 0 -1.3910 -1.3200 -0.9772 H 0 0 -2.1612 0.2821 -0.8849 H 0 0 3.5330 2.0201 -0.6110 H 0 0 -0.6037 4.8641 0.2831 H 0 0 1.9032 4.5607 -0.3566 H 0 0 4.6330 -0.2480 -0.7424 H 0 0 4.3850 -2.6771 -0.5076 H 0 0 -3.9410 -0.0606 -2.1241 H 0 0 -5.4886 0.4236 -1.3902 H 0 0 -3.9642 1.1254 -0.7970 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 6 11 1 0 6 7 2 0 7 19 1 0 7 8 1 0 8 9 2 0 8 15 1 0 9 10 1 0 9 27 1 0 10 14 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 28 1 0 14 29 1 0 15 16 2 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 2 0 17 19 1 0 20 32 1 0 20 33 1 0 20 34 1 0 M END > Phyto_00492 > Imperatorin $$$$ Phyto_00493 SciTegic07211614013D 46 47 0 0 0 0 999 V2000 -5.2468 0.6616 -0.8037 C 0 0 -4.0059 0.9491 0.0439 C 0 0 1 0 0 0 -4.2570 0.8526 1.1002 H 0 0 -2.9029 -0.0499 -0.3114 C 0 0 2 0 0 0 -3.3934 -1.4720 -0.0316 C 0 0 -2.2505 -2.4613 -0.2679 C 0 0 -3.8631 -1.5729 1.4210 C 0 0 -1.6807 0.2332 0.5235 C 0 0 -1.7931 0.7909 1.5894 O 0 0 -0.4671 -0.1341 0.0829 O 0 0 0.6652 0.1707 0.9393 C 0 0 1.9340 -0.3122 0.2851 C 0 0 2.0051 -0.9133 -0.8765 C 0 0 3.4480 -1.2450 -1.1831 C 0 0 4.1479 -1.1638 0.1186 N 0 0 3.3249 -0.1719 0.8654 C 0 0 1 0 0 0 3.3389 -0.3562 1.9396 H 0 0 3.8810 1.2139 0.4929 C 0 0 1 0 0 0 3.9596 1.8386 1.3826 H 0 0 5.2768 0.9624 -0.1036 C 0 0 5.4838 -0.5662 -0.0428 C 0 0 3.0359 1.8398 -0.4746 O 0 0 -2.5737 0.0766 -1.6962 O 0 0 -3.5478 2.2772 -0.2174 O 0 0 -5.5962 -0.3515 -0.6044 H 0 0 -4.9957 0.7581 -1.8599 H 0 0 -6.0326 1.3733 -0.5505 H 0 0 -4.2223 -1.7082 -0.6988 H 0 0 -1.4216 -2.2251 0.3992 H 0 0 -2.5999 -3.4744 -0.0686 H 0 0 -1.9158 -2.3894 -1.3028 H 0 0 -4.6773 -0.8680 1.5894 H 0 0 -4.2125 -2.5859 1.6203 H 0 0 -3.0342 -1.3366 2.0882 H 0 0 0.7237 1.2480 1.0946 H 0 0 0.5389 -0.3286 1.8999 H 0 0 1.1639 -1.1368 -1.5160 H 0 0 3.5260 -2.2522 -1.5925 H 0 0 3.8625 -0.5196 -1.8832 H 0 0 5.3132 1.3095 -1.1362 H 0 0 6.0371 1.4693 0.4906 H 0 0 6.1161 -0.8306 0.8047 H 0 0 5.9383 -0.9130 -0.9709 H 0 0 3.3351 2.7175 -0.7491 H 0 0 -2.2547 0.9546 -1.9460 H 0 0 -3.3060 2.4355 -1.1402 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 24 1 0 4 5 1 0 4 8 1 0 4 23 1 0 5 6 1 0 5 7 1 0 5 28 1 0 6 29 1 0 6 30 1 0 6 31 1 0 7 32 1 0 7 33 1 0 7 34 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 35 1 0 11 36 1 0 12 16 1 0 12 13 2 0 13 14 1 0 13 37 1 0 14 15 1 0 14 38 1 0 14 39 1 0 15 21 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 22 1 0 20 21 1 0 20 40 1 0 20 41 1 0 21 42 1 0 21 43 1 0 22 44 1 0 23 45 1 0 24 46 1 0 M END > Phyto_00493 > Indicine $$$$ Phyto_00494 SciTegic07211614013D 47 48 0 0 0 0 999 V2000 -2.2607 1.8183 -1.5697 C 0 0 -3.4402 1.2865 -0.7531 C 0 0 1 0 0 0 -4.3369 1.2785 -1.3728 H 0 0 -3.1336 -0.1362 -0.2812 C 0 0 2 0 0 0 -4.3259 -0.6797 0.5086 C 0 0 -5.5730 -0.6677 -0.3778 C 0 0 -4.0313 -2.1131 0.9550 C 0 0 -1.9118 -0.1206 0.6009 C 0 0 -2.0332 -0.0273 1.7994 O 0 0 -0.6888 -0.2102 0.0551 O 0 0 0.4424 -0.1888 0.9652 C 0 0 1.7227 -0.2986 0.1779 C 0 0 1.8034 -0.3984 -1.1258 C 0 0 3.2565 -0.4934 -1.5332 C 0 0 3.9775 -0.8802 -0.2999 N 0 3 3.1158 -0.3106 0.7706 C 0 0 1 0 0 0 3.1596 -0.8805 1.6988 H 0 0 3.5828 1.1430 0.9648 C 0 0 1 0 0 0 3.6510 1.3768 2.0273 H 0 0 4.9734 1.2312 0.3125 C 0 0 5.2688 -0.1776 -0.2272 C 0 0 2.6782 2.0412 0.3192 O 0 0 4.1175 -2.3315 -0.1789 O 0 5 -2.8921 -0.9723 -1.4146 O 0 0 -3.6526 2.1292 0.3813 O 0 0 -1.3640 1.8264 -0.9501 H 0 0 -2.0987 1.1755 -2.4350 H 0 0 -2.4791 2.8319 -1.9059 H 0 0 -4.4969 -0.0541 1.3847 H 0 0 -5.3661 -1.2051 -1.3032 H 0 0 -6.3965 -1.1517 0.1472 H 0 0 -5.8447 0.3623 -0.6087 H 0 0 -3.1429 -2.1217 1.5865 H 0 0 -4.8808 -2.5003 1.5177 H 0 0 -3.8604 -2.7386 0.0789 H 0 0 0.3681 -1.0279 1.6569 H 0 0 0.4398 0.7458 1.5261 H 0 0 0.9629 -0.4103 -1.8040 H 0 0 3.3851 -1.2556 -2.3018 H 0 0 3.6126 0.4719 -1.8930 H 0 0 4.9608 1.9525 -0.5047 H 0 0 5.7200 1.5146 1.0543 H 0 0 5.7142 -0.1113 -1.2198 H 0 0 5.9421 -0.7031 0.4501 H 0 0 2.9200 2.9734 0.4068 H 0 0 -2.6906 -1.8910 -1.1899 H 0 0 -3.8525 3.0483 0.1566 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 25 1 0 4 5 1 0 4 8 1 0 4 24 1 0 5 6 1 0 5 7 1 0 5 29 1 0 6 30 1 0 6 31 1 0 6 32 1 0 7 33 1 0 7 34 1 0 7 35 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 36 1 0 11 37 1 0 12 16 1 0 12 13 2 0 13 14 1 0 13 38 1 0 14 15 1 0 14 39 1 0 14 40 1 0 15 21 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 22 1 0 20 21 1 0 20 41 1 0 20 42 1 0 21 43 1 0 21 44 1 0 22 45 1 0 24 46 1 0 25 47 1 0 M CHG 2 15 1 23 -1 M END > Phyto_00494 > Indicine N-oxide $$$$ Phyto_00495 SciTegic07211614013D 30 33 0 0 0 0 999 V2000 5.3371 -0.4748 -0.0090 C 0 0 5.2344 0.9073 -0.0082 C 0 0 3.9987 1.5212 -0.0030 C 0 0 2.8370 0.7548 0.0016 C 0 0 2.9436 -0.6450 0.0012 C 0 0 4.1994 -1.2535 -0.0040 C 0 0 1.5708 -1.1831 0.0067 C 0 0 1.2357 -2.3530 0.0081 O 0 0 0.6884 0.0037 0.0035 C 0 0 -0.6884 -0.0036 0.0011 C 0 0 -1.5708 1.1832 0.0045 C 0 0 -1.2357 2.3530 0.0098 O 0 0 -2.9436 0.6451 -0.0037 C 0 0 -4.1995 1.2535 -0.0069 C 0 0 -5.3371 0.4747 -0.0062 C 0 0 -5.2344 -0.9074 -0.0038 C 0 0 -3.9986 -1.5213 -0.0019 C 0 0 -2.8370 -0.7547 -0.0016 C 0 0 -1.4998 -1.1196 0.0012 N 0 0 1.4998 1.1196 0.0068 N 0 0 6.3104 -0.9429 -0.0131 H 0 0 6.1307 1.5099 -0.0114 H 0 0 3.9328 2.5992 -0.0025 H 0 0 4.2798 -2.3305 -0.0039 H 0 0 -4.2800 2.3304 -0.0095 H 0 0 -6.3104 0.9426 -0.0080 H 0 0 -6.1307 -1.5101 -0.0036 H 0 0 -3.9326 -2.5992 -0.0003 H 0 0 -1.1782 -2.0347 0.0030 H 0 0 1.1783 2.0348 0.0085 H 0 0 1 6 1 0 1 2 2 0 1 21 1 0 2 3 1 0 2 22 1 0 3 4 2 0 3 23 1 0 4 20 1 0 4 5 1 0 5 6 2 0 5 7 1 0 6 24 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 20 1 0 10 19 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 25 1 0 15 16 2 0 15 26 1 0 16 17 1 0 16 27 1 0 17 18 2 0 17 28 1 0 18 19 1 0 19 29 1 0 20 30 1 0 M END > Phyto_00495 > Indigotin $$$$ Phyto_00496 SciTegic07211614013D 30 33 0 0 0 0 999 V2000 3.3846 -2.4793 -0.0007 C 0 0 4.5432 -1.7209 0.0004 C 0 0 4.4819 -0.3409 0.0015 C 0 0 3.2506 0.3030 0.0017 C 0 0 2.0784 -0.4684 0.0010 C 0 0 2.1515 -1.8591 0.0003 C 0 0 0.9502 0.4848 0.0018 C 0 0 -0.3983 0.1907 0.0012 C 0 0 -1.5103 1.1705 0.0025 C 0 0 -1.4261 2.3839 0.0044 O 0 0 -2.7408 0.3578 0.0016 C 0 0 -4.0960 0.6903 0.0022 C 0 0 -5.0458 -0.3094 0.0010 C 0 0 -4.6561 -1.6391 -0.0007 C 0 0 -3.3186 -1.9808 -0.0017 C 0 0 -2.3435 -0.9887 -0.0061 C 0 0 -0.9581 -1.0657 -0.0003 N 0 0 1.5806 1.8242 -0.0031 C 0 0 0.9962 2.8907 -0.0087 O 0 0 2.9135 1.6521 0.0028 N 0 0 3.4459 -3.5576 -0.0016 H 0 0 5.5044 -2.2132 -0.0001 H 0 0 5.3930 0.2389 0.0020 H 0 0 1.2473 -2.4498 0.0002 H 0 0 -4.3998 1.7266 0.0032 H 0 0 -6.0955 -0.0555 0.0011 H 0 0 -5.4063 -2.4160 -0.0016 H 0 0 -3.0285 -3.0211 -0.0034 H 0 0 -0.4527 -1.8936 -0.0014 H 0 0 3.5583 2.3767 0.0033 H 0 0 1 6 1 0 1 2 2 0 1 21 1 0 2 3 1 0 2 22 1 0 3 4 2 0 3 23 1 0 4 20 1 0 4 5 1 0 5 6 2 0 5 7 1 0 6 24 1 0 7 8 2 0 7 18 1 0 8 17 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 25 1 0 13 14 2 0 13 26 1 0 14 15 1 0 14 27 1 0 15 16 2 0 15 28 1 0 16 17 1 0 17 29 1 0 18 19 2 0 18 20 1 0 20 30 1 0 M END > Phyto_00496 > Indirubin $$$$ Phyto_00497 SciTegic07211614013D 46 47 0 0 0 0 999 V2000 5.3979 0.4406 -0.4457 C 0 0 4.1667 0.5452 0.4566 C 0 0 2 0 0 0 4.3212 -0.0550 1.3532 H 0 0 2.9378 0.0309 -0.2958 C 0 0 1 0 0 0 3.1312 -1.4477 -0.6381 C 0 0 3.3152 -2.2499 0.6517 C 0 0 1.9011 -1.9628 -1.3880 C 0 0 1.7152 0.1901 0.5707 C 0 0 1.8272 0.2238 1.7733 O 0 0 0.5011 0.2890 0.0068 O 0 0 -0.6321 0.4342 0.9029 C 0 0 -1.9015 0.5296 0.0962 C 0 0 -1.9716 0.4874 -1.2109 C 0 0 -3.4148 0.6173 -1.6415 C 0 0 -4.1236 1.1687 -0.4645 N 0 0 -3.2923 0.6822 0.6712 C 0 0 1 0 0 0 -3.3149 1.3627 1.5223 H 0 0 -3.8504 -0.7060 1.0176 C 0 0 1 0 0 0 -3.7590 -0.8966 2.0870 H 0 0 -5.3334 -0.6460 0.6083 C 0 0 -5.4567 0.5650 -0.3293 C 0 0 -3.1688 -1.7173 0.2727 O 0 0 2.7686 0.7805 -1.5006 O 0 0 3.9619 1.9102 0.8265 O 0 0 5.1991 0.9446 -1.3915 H 0 0 6.2493 0.9119 0.0453 H 0 0 5.6224 -0.6094 -0.6337 H 0 0 4.0143 -1.5627 -1.2666 H 0 0 4.1930 -1.8845 1.1847 H 0 0 2.4331 -2.1332 1.2812 H 0 0 3.4508 -3.3037 0.4080 H 0 0 1.7700 -1.3913 -2.3068 H 0 0 2.0389 -3.0162 -1.6318 H 0 0 1.0180 -1.8479 -0.7595 H 0 0 -0.6858 -0.4308 1.5639 H 0 0 -0.5110 1.3393 1.4981 H 0 0 -1.1292 0.3768 -1.8776 H 0 0 -3.4972 1.3006 -2.4867 H 0 0 -3.8200 -0.3597 -1.9051 H 0 0 -5.9615 -0.5064 1.4881 H 0 0 -5.6178 -1.5584 0.0842 H 0 0 -6.1493 1.2916 0.0956 H 0 0 -5.8156 0.2408 -1.3061 H 0 0 -3.5128 -2.6098 0.4150 H 0 0 2.6406 1.7285 -1.3593 H 0 0 3.8174 2.5035 0.0767 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 24 1 0 4 5 1 0 4 8 1 0 4 23 1 0 5 6 1 0 5 7 1 0 5 28 1 0 6 29 1 0 6 30 1 0 6 31 1 0 7 32 1 0 7 33 1 0 7 34 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 35 1 0 11 36 1 0 12 16 1 0 12 13 2 0 13 14 1 0 13 37 1 0 14 15 1 0 14 38 1 0 14 39 1 0 15 21 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 22 1 0 20 21 1 0 20 40 1 0 20 41 1 0 21 42 1 0 21 43 1 0 22 44 1 0 23 45 1 0 24 46 1 0 M END > Phyto_00497 > Intermedine $$$$ Phyto_00498 SciTegic07211614013D 63 66 0 0 0 0 999 V2000 -6.2592 -1.6397 -3.1503 C 0 0 -6.8894 -1.4419 -1.8831 O 0 0 -6.0997 -1.0177 -0.8604 C 0 0 -4.7498 -0.7976 -1.0740 C 0 0 -3.9407 -0.3633 -0.0255 C 0 0 -4.4923 -0.1513 1.2363 C 0 0 -5.8430 -0.3724 1.4468 C 0 0 -6.6476 -0.8107 0.4011 C 0 0 -7.9739 -1.0325 0.6108 O 0 0 -8.8577 0.0701 0.3979 C 0 0 -6.3816 -0.1661 2.6784 O 0 0 -2.4942 -0.1266 -0.2528 C 0 0 -1.6597 -1.1506 -0.5677 C 0 0 -0.3581 -0.9830 -0.8024 O 0 0 0.2802 0.1429 -0.4282 C 0 0 1.6668 0.1799 -0.3767 C 0 0 2.3193 1.3446 -0.0072 C 0 0 1.5988 2.4928 0.3164 C 0 0 0.2136 2.4758 0.2742 C 0 0 -0.4484 1.2989 -0.0926 C 0 0 -1.9191 1.2280 -0.1373 C 0 0 -2.6177 2.2259 -0.0827 O 0 0 -0.4951 3.5918 0.5855 O 0 0 2.2553 3.6308 0.6736 O 0 0 2.6007 4.5372 -0.3757 C 0 0 3.6766 1.3680 0.0399 O 0 0 4.3585 0.1600 -0.3033 C 0 0 1 0 0 0 4.0378 -0.1705 -1.2912 H 0 0 5.8686 0.4116 -0.3144 C 0 0 1 0 0 0 6.1833 0.7820 0.6612 H 0 0 6.5948 -0.9011 -0.6238 C 0 0 2 0 0 0 6.3178 -1.2450 -1.6203 H 0 0 6.1885 -1.9531 0.4127 C 0 0 1 0 0 0 6.5109 -1.6321 1.4033 H 0 0 4.6661 -2.1135 0.3958 C 0 0 2 0 0 0 4.3494 -2.4740 -0.5829 H 0 0 4.0524 -0.8502 0.6600 O 0 0 4.2469 -3.1190 1.4702 C 0 0 2.8408 -3.3564 1.3777 O 0 0 6.8038 -3.2023 0.0918 O 0 0 8.0071 -0.6916 -0.5639 O 0 0 6.1840 1.3797 -1.3172 O 0 0 -5.8210 -0.7008 -3.4886 H 0 0 -5.4764 -2.3919 -3.0533 H 0 0 -6.9996 -1.9772 -3.8755 H 0 0 -4.3237 -0.9627 -2.0526 H 0 0 -3.8666 0.1848 2.0499 H 0 0 -8.5878 0.8867 1.0676 H 0 0 -8.7768 0.4062 -0.6358 H 0 0 -9.8825 -0.2415 0.5995 H 0 0 -6.7083 0.7331 2.8191 H 0 0 -2.0707 -2.1471 -0.6354 H 0 0 2.2386 -0.7018 -0.6258 H 0 0 -0.7235 3.6642 1.5223 H 0 0 3.2531 4.0346 -1.0898 H 0 0 1.6944 4.8688 -0.8824 H 0 0 3.1181 5.3995 0.0447 H 0 0 4.7842 -4.0555 1.3207 H 0 0 4.4836 -2.7176 2.4556 H 0 0 2.5045 -3.9857 2.0304 H 0 0 7.7703 -3.1730 0.0795 H 0 0 8.3337 -0.0312 -1.1902 H 0 0 5.7535 2.2357 -1.1868 H 0 0 1 2 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 46 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 47 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 48 1 0 10 49 1 0 10 50 1 0 11 51 1 0 12 21 1 0 12 13 2 0 13 14 1 0 13 52 1 0 14 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 53 1 0 17 18 2 0 17 26 1 0 18 19 1 0 18 24 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 23 54 1 0 24 25 1 0 25 55 1 0 25 56 1 0 25 57 1 0 26 27 1 0 27 28 1 0 27 37 1 0 27 29 1 0 29 30 1 0 29 31 1 0 29 42 1 0 31 32 1 0 31 33 1 0 31 41 1 0 33 34 1 0 33 35 1 0 33 40 1 0 35 36 1 0 35 37 1 0 35 38 1 0 38 39 1 0 38 58 1 0 38 59 1 0 39 60 1 0 40 61 1 0 41 62 1 0 42 63 1 0 M END > Phyto_00498 > Iridin $$$$ Phyto_00499 SciTegic07211614013D 46 49 0 0 0 0 999 V2000 -4.2833 3.1013 -1.4503 C 0 0 -4.8291 1.8954 -0.9117 O 0 0 -3.9558 1.0244 -0.3387 C 0 0 -2.6051 1.3257 -0.2972 C 0 0 -1.7106 0.4329 0.2900 C 0 0 -2.1774 -0.7620 0.8345 C 0 0 -3.5287 -1.0602 0.7913 C 0 0 -4.4207 -0.1657 0.2101 C 0 0 -5.7495 -0.4578 0.1734 O 0 0 -6.2245 -1.1766 -0.9667 C 0 0 -3.9847 -2.2260 1.3229 O 0 0 -3.0139 -3.0951 1.9096 C 0 0 -0.2632 0.7542 0.3358 C 0 0 0.1958 1.8085 1.0583 C 0 0 1.4840 2.1463 1.1157 O 0 0 2.4501 1.2930 0.7234 C 0 0 3.7720 1.5163 1.0816 C 0 0 4.7662 0.6430 0.6686 C 0 0 4.4520 -0.4701 -0.1121 C 0 0 3.1378 -0.7122 -0.4777 C 0 0 2.1330 0.1652 -0.0558 C 0 0 0.7204 -0.0664 -0.3977 C 0 0 0.3844 -0.8828 -1.2386 O 0 0 2.8273 -1.7930 -1.2394 O 0 0 2.8436 -1.6138 -2.6571 C 0 0 5.6038 -1.1550 -0.3805 O 0 0 6.6723 -0.2314 -0.1011 C 0 0 6.1130 0.6500 0.8901 O 0 0 -3.7881 3.6619 -0.6575 H 0 0 -3.5602 2.8569 -2.2286 H 0 0 -5.0851 3.7047 -1.8758 H 0 0 -2.2448 2.2519 -0.7199 H 0 0 -1.4855 -1.4548 1.2902 H 0 0 -6.0267 -0.5982 -1.8692 H 0 0 -5.7117 -2.1363 -1.0306 H 0 0 -7.2972 -1.3435 -0.8699 H 0 0 -2.2818 -3.3837 1.1553 H 0 0 -2.5098 -2.5782 2.7261 H 0 0 -3.5095 -3.9862 2.2946 H 0 0 -0.5166 2.4011 1.6130 H 0 0 4.0275 2.3748 1.6850 H 0 0 2.5781 -2.5517 -3.1449 H 0 0 2.1239 -0.8436 -2.9343 H 0 0 3.8413 -1.3095 -2.9734 H 0 0 6.9426 0.3244 -0.9989 H 0 0 7.5385 -0.7579 0.2998 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 32 1 0 5 6 2 0 5 13 1 0 6 7 1 0 6 33 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 34 1 0 10 35 1 0 10 36 1 0 11 12 1 0 12 37 1 0 12 38 1 0 12 39 1 0 13 22 1 0 13 14 2 0 14 15 1 0 14 40 1 0 15 16 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 41 1 0 18 28 1 0 18 19 2 0 19 20 1 0 19 26 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 24 25 1 0 25 42 1 0 25 43 1 0 25 44 1 0 26 27 1 0 27 28 1 0 27 45 1 0 27 46 1 0 M END > Phyto_00499 > Irisflorentin $$$$ Phyto_00500 SciTegic07211614013D 37 39 0 0 0 0 999 V2000 0.7964 -0.9872 1.2679 C 0 0 1.1768 -0.8843 -0.2105 C 0 0 2 0 0 0 2.5732 -1.4663 -0.4238 C 0 0 3.5749 -0.7497 0.4843 C 0 0 3.6534 0.7300 0.0958 C 0 0 2.2567 1.3125 0.1189 C 0 0 1.9959 2.4119 0.7817 C 0 0 1.1718 0.5890 -0.6443 C 0 0 2 0 0 0 1.3530 0.6712 -1.7160 H 0 0 -0.1927 1.1786 -0.3002 C 0 0 -1.2988 0.4732 -1.0883 C 0 0 1 0 0 0 -1.3143 0.7665 -2.1379 H 0 0 -1.2284 -1.0541 -0.8999 C 0 0 1 0 0 0 -1.8923 -1.5323 -1.6200 H 0 0 0.1602 -1.6250 -1.0529 C 0 0 -1.7668 -1.2426 0.4412 O 0 0 -2.8041 -0.3758 0.5632 C 0 0 -3.7503 -0.5200 1.3122 O 0 0 -2.6112 0.7692 -0.3505 C 0 0 -3.4034 1.8280 -0.5004 C 0 0 -0.1994 -0.5698 1.4167 H 0 0 0.8010 -2.0338 1.5722 H 0 0 1.5168 -0.4312 1.8679 H 0 0 2.8669 -1.3320 -1.4648 H 0 0 2.5627 -2.5296 -0.1842 H 0 0 4.5579 -1.2071 0.3724 H 0 0 3.2508 -0.8360 1.5215 H 0 0 4.0720 0.8232 -0.9063 H 0 0 4.2834 1.2622 0.8086 H 0 0 0.9934 2.8138 0.7879 H 0 0 2.7833 2.9165 1.3220 H 0 0 -0.1977 2.2405 -0.5461 H 0 0 -0.3781 1.0566 0.7669 H 0 0 0.1507 -2.6724 -0.7513 H 0 0 0.4601 -1.5587 -2.0987 H 0 0 -3.1437 2.6007 -1.2088 H 0 0 -4.3060 1.9144 0.0863 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 8 1 0 2 15 1 0 2 3 1 0 3 4 1 0 3 24 1 0 3 25 1 0 4 5 1 0 4 26 1 0 4 27 1 0 5 6 1 0 5 28 1 0 5 29 1 0 6 7 2 0 6 8 1 0 7 30 1 0 7 31 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 32 1 0 10 33 1 0 11 12 1 0 11 19 1 0 11 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 36 1 0 20 37 1 0 M END > Phyto_00500 > Isoalantolactone $$$$ Phyto_00501 SciTegic07211614013D 44 45 0 0 0 0 999 V2000 -6.8730 -0.6789 0.0047 C 0 0 -6.1661 0.3063 -0.8902 C 0 0 -4.9842 0.7628 -0.5571 C 0 0 -4.3922 0.4137 0.7841 C 0 0 -3.0234 -0.1856 0.5883 C 0 0 -2.8837 -1.5557 0.4230 C 0 0 -1.6217 -2.1162 0.2471 C 0 0 -0.5046 -1.3142 0.2244 C 0 0 -0.6344 0.0692 0.3843 C 0 0 -1.9068 0.6322 0.5674 C 0 0 -2.0419 1.9731 0.7237 O 0 0 0.5604 0.9324 0.3601 C 0 0 0.4444 2.1370 0.4996 O 0 0 1.8844 0.3429 0.1687 C 0 0 2.9797 1.1342 0.1466 C 0 0 4.3103 0.5416 -0.0458 C 0 0 4.4470 -0.8432 -0.2006 C 0 0 5.6954 -1.3927 -0.3858 C 0 0 6.8206 -0.5762 -0.4082 C 0 0 6.6910 0.7989 -0.2492 C 0 0 5.4468 1.3592 -0.0692 C 0 0 8.0499 -1.1237 -0.5854 O 0 0 -3.9815 -2.3536 0.4381 O 0 0 -6.8187 0.7663 -2.1683 C 0 0 -7.4061 -0.1404 0.7882 H 0 0 -7.5826 -1.2602 -0.5841 H 0 0 -6.1416 -1.3485 0.4571 H 0 0 -4.4342 1.3894 -1.2435 H 0 0 -5.0356 -0.3070 1.2888 H 0 0 -4.3106 1.3154 1.3911 H 0 0 -1.5199 -3.1843 0.1234 H 0 0 0.4724 -1.7525 0.0835 H 0 0 -2.1655 2.4552 -0.1053 H 0 0 1.9872 -0.7251 0.0450 H 0 0 2.8769 2.2021 0.2703 H 0 0 3.5740 -1.4788 -0.1789 H 0 0 5.8015 -2.4603 -0.5098 H 0 0 7.5683 1.4287 -0.2674 H 0 0 5.3472 2.4275 0.0542 H 0 0 8.4907 -1.3754 0.2376 H 0 0 -4.2193 -2.6787 1.3172 H 0 0 -6.5332 0.0999 -2.9823 H 0 0 -7.9020 0.7508 -2.0491 H 0 0 -6.4929 1.7808 -2.3980 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 2 0 2 24 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 23 1 0 7 8 2 0 7 31 1 0 8 9 1 0 8 32 1 0 9 10 2 0 9 12 1 0 10 11 1 0 11 33 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 34 1 0 15 16 1 0 15 35 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 36 1 0 18 19 2 0 18 37 1 0 19 20 1 0 19 22 1 0 20 21 2 0 20 38 1 0 21 39 1 0 22 40 1 0 23 41 1 0 24 42 1 0 24 43 1 0 24 44 1 0 M END > Phyto_00501 > Isobavachalcone $$$$ Phyto_00502 SciTegic07211614013D 24 26 0 0 0 0 999 V2000 -2.2746 -3.3441 -0.0001 C 0 0 -0.9492 -2.8098 0.0004 O 0 0 -0.8298 -1.4574 -0.0001 C 0 0 0.4495 -0.8658 0.0062 C 0 0 1.6184 -1.6700 -0.0020 C 0 0 2.8328 -1.0622 -0.0017 C 0 0 2.9115 0.3450 -0.0005 C 0 0 4.0034 0.8853 0.0002 O 0 0 1.7995 1.0992 0.0002 O 0 0 0.5746 0.5320 -0.0002 C 0 0 -0.5802 1.3209 0.0000 C 0 0 -0.8291 2.7680 0.0007 C 0 0 -2.1604 2.9171 0.0001 C 0 0 -2.7606 1.7135 -0.0009 O 0 0 -1.8488 0.7205 -0.0009 C 0 0 -1.9592 -0.6693 -0.0010 C 0 0 -2.2274 -4.4331 0.0004 H 0 0 -2.8032 -3.0037 -0.8904 H 0 0 -2.8041 -3.0030 0.8895 H 0 0 1.5436 -2.7474 -0.0025 H 0 0 3.7354 -1.6553 -0.0019 H 0 0 -0.0882 3.5537 0.0018 H 0 0 -2.6765 3.8658 0.0006 H 0 0 -2.9358 -1.1304 -0.0020 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 3 16 1 0 3 4 2 0 4 10 1 0 4 5 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 15 1 0 11 12 1 0 12 13 2 0 12 22 1 0 13 14 1 0 13 23 1 0 14 15 1 0 15 16 2 0 16 24 1 0 M END > Phyto_00502 > Isobergapten $$$$ Phyto_00503 SciTegic07211614013D 48 51 0 0 0 0 999 V2000 -2.1059 4.2909 0.2572 C 0 0 -2.3187 2.8367 0.2255 N 0 0 -3.4273 2.5128 -0.6782 C 0 0 -3.8470 1.0626 -0.5126 C 0 0 -2.6656 0.1546 -0.3124 C 0 0 -2.9075 -1.2128 -0.2540 C 0 0 -1.8684 -2.0967 -0.0387 C 0 0 -0.5664 -1.6190 0.0903 C 0 0 -0.3046 -0.2621 -0.0476 C 0 0 -1.3813 0.6304 -0.1895 C 0 0 -1.1012 2.1136 -0.1564 C 0 0 2 0 0 0 -0.7749 2.4390 -1.1438 H 0 0 0.0076 2.3934 0.8596 C 0 0 1.2293 1.5895 0.4954 C 0 0 1.0670 0.2941 -0.0145 C 0 0 2.1893 -0.3990 -0.4463 C 0 0 3.4610 0.1420 -0.2580 C 0 0 3.6072 1.3954 0.3113 C 0 0 2.4865 2.1226 0.6702 C 0 0 4.5579 -0.5679 -0.6366 O 0 0 5.8321 0.0408 -0.4174 C 0 0 2.0954 -1.6155 -1.0473 O 0 0 0.4115 -2.5064 0.4194 O 0 0 0.6209 -2.7544 1.8111 C 0 0 -2.1117 -3.4321 0.0484 O 0 0 -3.4695 -3.8547 -0.0928 C 0 0 -1.8006 4.6350 -0.7310 H 0 0 -3.0327 4.7875 0.5445 H 0 0 -1.3268 4.5284 0.9814 H 0 0 -4.2732 3.1611 -0.4515 H 0 0 -3.1098 2.6809 -1.7069 H 0 0 -4.3886 0.7458 -1.4035 H 0 0 -4.5060 0.9802 0.3511 H 0 0 -3.9145 -1.5836 -0.3696 H 0 0 0.2744 3.4470 0.8487 H 0 0 -0.3303 2.1044 1.8523 H 0 0 4.5918 1.8090 0.4669 H 0 0 2.6007 3.1122 1.0892 H 0 0 6.6192 -0.6294 -0.7630 H 0 0 5.8861 0.9794 -0.9688 H 0 0 5.9629 0.2365 0.6469 H 0 0 2.0083 -1.5731 -2.0094 H 0 0 0.8904 -1.8232 2.3095 H 0 0 -0.2943 -3.1504 2.2513 H 0 0 1.4261 -3.4786 1.9340 H 0 0 -3.8445 -3.5518 -1.0704 H 0 0 -3.5235 -4.9396 -0.0031 H 0 0 -4.0761 -3.3950 0.6875 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 34 1 0 7 8 2 0 7 25 1 0 8 9 1 0 8 23 1 0 9 15 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 35 1 0 13 36 1 0 14 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 37 1 0 19 38 1 0 20 21 1 0 21 39 1 0 21 40 1 0 21 41 1 0 22 42 1 0 23 24 1 0 24 43 1 0 24 44 1 0 24 45 1 0 25 26 1 0 26 46 1 0 26 47 1 0 26 48 1 0 M END > Phyto_00503 > (+)-Isocorydine $$$$ Phyto_00504 SciTegic07211614013D 54 57 0 0 0 0 999 V2000 4.3129 -0.9322 3.3885 C 0 0 3.3582 -0.8263 2.2996 O 0 0 3.3108 0.3478 1.6393 C 0 0 2.4482 0.5119 0.6199 C 0 0 1.5350 -0.6169 0.2165 C 0 0 1 0 0 0 1.7124 -1.4723 0.8683 H 0 0 0.0740 -0.1633 0.3624 C 0 0 -0.8109 -1.2959 -0.1386 C 0 0 1 0 0 0 -0.6090 -2.2053 0.4274 H 0 0 -2.3027 -0.9904 -0.1200 C 0 0 2 0 0 0 -2.8709 -1.6847 -1.3733 C 0 0 -1.6311 -2.3115 -2.0700 C 0 0 -0.5086 -1.4917 -1.5872 N 0 0 0.8228 -2.0594 -1.7251 C 0 0 1.8334 -1.0144 -1.2286 C 0 0 2 0 0 0 1.7763 -0.1300 -1.8632 H 0 0 3.2233 -1.5916 -1.3074 C 0 0 4.1250 -1.0261 -2.0712 C 0 0 -2.5930 0.4717 -0.1197 C 0 0 -2.2557 1.4779 -0.9987 C 0 0 -2.6974 2.7606 -0.6914 C 0 0 -3.4401 3.0124 0.4437 C 0 0 -3.7843 2.0060 1.3331 C 0 0 -3.3481 0.7144 1.0368 C 0 0 -3.5458 -0.4625 1.7385 N 0 0 -2.9647 -1.5189 1.1283 C 0 0 -2.9736 -2.6700 1.5105 O 0 0 2.3985 1.7450 -0.0736 C 0 0 3.1358 2.6563 0.2521 O 0 0 1.5334 1.9096 -1.0959 O 0 0 1.5371 3.1797 -1.7508 C 0 0 5.3205 -0.7708 3.0052 H 0 0 4.0869 -0.1800 4.1443 H 0 0 4.2480 -1.9251 3.8333 H 0 0 3.9653 1.1567 1.9284 H 0 0 -0.0969 0.7318 -0.2356 H 0 0 -0.1473 0.0436 1.4094 H 0 0 -3.3472 -0.9556 -2.0288 H 0 0 -3.5804 -2.4618 -1.0887 H 0 0 -1.5052 -3.3509 -1.7668 H 0 0 -1.7218 -2.2376 -3.1537 H 0 0 1.0161 -2.2914 -2.7725 H 0 0 0.9042 -2.9658 -1.1253 H 0 0 3.4760 -2.4714 -0.7343 H 0 0 5.1210 -1.4398 -2.1277 H 0 0 3.8723 -0.1463 -2.6443 H 0 0 -1.6745 1.2794 -1.8871 H 0 0 -2.4542 3.5767 -1.3556 H 0 0 -3.7631 4.0230 0.6452 H 0 0 -4.3660 2.2135 2.2191 H 0 0 -4.0430 -0.5219 2.5692 H 0 0 0.7972 3.1779 -2.5512 H 0 0 1.2917 3.9604 -1.0308 H 0 0 2.5252 3.3695 -2.1698 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 3 4 2 0 3 35 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 15 1 0 5 7 1 0 7 8 1 0 7 36 1 0 7 37 1 0 8 9 1 0 8 13 1 0 8 10 1 0 10 26 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 38 1 0 11 39 1 0 12 13 1 0 12 40 1 0 12 41 1 0 13 14 1 0 14 15 1 0 14 42 1 0 14 43 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 44 1 0 18 45 1 0 18 46 1 0 19 24 1 0 19 20 2 0 20 21 1 0 20 47 1 0 21 22 2 0 21 48 1 0 22 23 1 0 22 49 1 0 23 24 2 0 23 50 1 0 24 25 1 0 25 26 1 0 25 51 1 0 26 27 2 0 28 29 2 0 28 30 1 0 30 31 1 0 31 52 1 0 31 53 1 0 31 54 1 0 M END > Phyto_00504 > Isocorynoxeine $$$$ Phyto_00505 SciTegic07211614013D 24 24 0 0 0 0 999 V2000 4.7496 0.4355 0.0122 C 0 0 3.3686 -0.1678 0.0055 C 0 0 2.3014 0.6191 0.0016 C 0 0 0.9472 0.0275 -0.0049 C 0 0 -0.1771 0.8543 0.0024 C 0 0 -1.4422 0.2961 -0.0086 C 0 0 -1.5922 -1.0886 -0.0163 C 0 0 -0.4747 -1.9100 -0.0183 C 0 0 0.7900 -1.3592 -0.0127 C 0 0 -2.8366 -1.6361 -0.0215 O 0 0 -2.5398 1.0990 -0.0067 O 0 0 -2.3117 2.5097 0.0014 C 0 0 5.4939 -0.3607 0.0147 H 0 0 4.8807 1.0526 -0.8767 H 0 0 4.8729 1.0510 0.9033 H 0 0 3.2482 -1.2410 0.0040 H 0 0 2.4217 1.6924 0.0075 H 0 0 -0.0593 1.9278 0.0133 H 0 0 -0.5950 -2.9833 -0.0240 H 0 0 1.6585 -2.0011 -0.0139 H 0 0 -3.1983 -1.7989 0.8604 H 0 0 -3.2682 3.0324 0.0021 H 0 0 -1.7484 2.7816 0.8940 H 0 0 -1.7446 2.7911 -0.8859 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 17 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 18 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 10 1 0 8 9 2 0 8 19 1 0 9 20 1 0 10 21 1 0 11 12 1 0 12 22 1 0 12 23 1 0 12 24 1 0 M END > Phyto_00505 > Isoeugenol $$$$ Phyto_00506 SciTegic07211614013D 24 24 0 0 0 0 999 V2000 -4.2072 1.8261 -0.0046 C 0 0 -3.8098 0.4535 0.0061 O 0 0 -2.4759 0.1978 0.0073 C 0 0 -2.0208 -1.1203 0.0171 C 0 0 -0.6652 -1.3831 0.0126 C 0 0 0.2495 -0.3235 0.0085 C 0 0 -0.2154 0.9968 -0.0012 C 0 0 -1.5693 1.2497 -0.0015 C 0 0 1.6935 -0.5964 0.0084 C 0 0 2.5745 0.4278 -0.0012 C 0 0 3.9676 0.1645 -0.0013 C 0 0 4.3696 -0.9836 0.0072 O 0 0 4.8475 1.1873 -0.0164 O 0 0 -2.9123 -2.1472 0.0262 O 0 0 -3.8152 2.3110 -0.8986 H 0 0 -5.2953 1.8893 -0.0044 H 0 0 -3.8141 2.3251 0.8813 H 0 0 -0.3116 -2.4036 0.0156 H 0 0 0.4874 1.8169 -0.0088 H 0 0 -1.9268 2.2688 -0.0090 H 0 0 2.0504 -1.6157 0.0159 H 0 0 2.2175 1.4471 -0.0087 H 0 0 5.7737 0.9094 -0.0195 H 0 0 -3.1712 -2.4511 -0.8546 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 19 1 0 8 20 1 0 9 10 2 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 2 0 11 13 1 0 13 23 1 0 14 24 1 0 M END > Phyto_00506 > trans-Isoferulic acid $$$$ Phyto_00507 SciTegic07211614013D 32 34 0 0 0 0 999 V2000 6.3600 -0.7080 0.2909 C 0 0 5.4620 0.4019 0.3530 O 0 0 4.1455 0.1417 0.1483 C 0 0 3.2273 1.1762 0.1960 C 0 0 1.8788 0.9144 -0.0132 C 0 0 1.4736 -0.4085 -0.2638 C 0 0 2.4105 -1.4403 -0.3127 C 0 0 3.7332 -1.1635 -0.1134 C 0 0 0.0348 -0.6658 -0.4658 C 0 0 -0.3785 -1.7252 -0.9048 O 0 0 -0.8722 0.4403 -0.1034 C 0 0 -0.3289 1.6647 0.1230 C 0 0 0.9764 1.9130 0.0159 O 0 0 -2.3349 0.2217 0.0101 C 0 0 -2.8402 -0.6253 0.9951 C 0 0 -4.2012 -0.8227 1.1010 C 0 0 -5.0667 -0.1869 0.2217 C 0 0 -4.5663 0.6526 -0.7639 C 0 0 -3.2067 0.8583 -0.8717 C 0 0 -6.4070 -0.3872 0.3256 O 0 0 6.0849 -1.4408 1.0495 H 0 0 7.3778 -0.3624 0.4718 H 0 0 6.3022 -1.1674 -0.6958 H 0 0 3.5583 2.1848 0.3950 H 0 0 2.0922 -2.4531 -0.5114 H 0 0 4.4617 -1.9597 -0.1550 H 0 0 -0.9856 2.4752 0.4025 H 0 0 -2.1670 -1.1232 1.6772 H 0 0 -4.5935 -1.4757 1.8666 H 0 0 -5.2423 1.1456 -1.4469 H 0 0 -2.8179 1.5117 -1.6388 H 0 0 -6.7353 -1.1309 -0.1982 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 13 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 7 25 1 0 8 26 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 12 27 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 28 1 0 16 17 2 0 16 29 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 30 1 0 19 31 1 0 20 32 1 0 M END > Phyto_00507 > Isoformononetin $$$$ Phyto_00508 SciTegic07211614013D 63 65 0 0 0 0 999 V2000 -2.9574 -3.5027 1.6011 C 0 0 -2.4313 -2.7718 0.3929 C 0 0 -1.8191 -1.5863 0.5396 O 0 0 -1.3449 -0.9388 -0.6636 C 0 0 2 0 0 0 -1.9659 -1.3105 -1.4996 H 0 0 0.0916 -1.3726 -0.9644 C 0 0 2 0 0 0 0.3505 -1.0632 -1.9830 H 0 0 0.1765 -2.8006 -0.8913 O 0 0 1.0954 -0.7612 0.0084 C 0 0 2 0 0 0 1.0054 -1.4823 1.3518 C 0 0 0.8972 0.7476 0.1223 C 0 0 2 0 0 0 -0.5255 1.1785 0.4350 C 0 0 2 0 0 0 -0.9386 0.7812 1.8541 C 0 0 -1.4517 0.5771 -0.6158 C 0 0 2 0 0 0 -1.0211 0.9174 -1.6033 H 0 0 -2.8737 1.0905 -0.6229 C 0 0 -3.7550 0.4737 0.4631 C 0 0 -3.5138 0.7212 -1.9851 C 0 0 -2.9446 2.6148 -0.5209 C 0 0 -2.0621 3.1498 0.5995 C 0 0 -0.6160 2.7127 0.3572 C 0 0 2 0 0 0 0.0269 3.1464 1.1234 H 0 0 -0.2116 3.1787 -0.9289 O 0 0 1.2688 1.2983 -1.1651 O 0 0 1.9219 1.2391 1.1173 C 0 0 3.3686 0.9491 0.7718 C 0 0 3.5540 -0.4044 0.0979 C 0 0 2 0 0 0 4.1775 -1.3838 1.1060 C 0 0 4.5983 -0.2125 -1.0016 C 0 0 4.3227 -0.5594 -2.2344 C 0 0 2.4140 -0.9648 -0.5057 O 0 0 1.6440 1.8406 2.1226 O 0 0 -2.5650 -3.2504 -0.7084 O 0 0 -2.1826 -4.1619 1.9929 H 0 0 -3.2419 -2.7812 2.3670 H 0 0 -3.8281 -4.0939 1.3175 H 0 0 -0.4003 -3.2613 -1.5158 H 0 0 1.3796 -2.5003 1.2435 H 0 0 1.6058 -0.9512 2.0903 H 0 0 -0.0336 -1.5102 1.6803 H 0 0 -0.1884 1.1323 2.5627 H 0 0 -1.9020 1.2323 2.0918 H 0 0 -1.0197 -0.3039 1.9186 H 0 0 -4.7629 0.8820 0.3886 H 0 0 -3.7904 -0.6078 0.3316 H 0 0 -3.3401 0.7070 1.4437 H 0 0 -2.9532 1.1956 -2.7905 H 0 0 -3.4919 -0.3608 -2.1154 H 0 0 -4.5466 1.0690 -2.0074 H 0 0 -3.9846 2.9056 -0.3279 H 0 0 -2.6397 3.0534 -1.4726 H 0 0 -2.4230 2.8298 1.5680 H 0 0 -2.0959 4.2493 0.5771 H 0 0 -0.2507 4.1397 -1.0291 H 0 0 2.1839 1.1183 -1.4206 H 0 0 3.9691 0.9862 1.6878 H 0 0 3.7360 1.7394 0.1007 H 0 0 4.4676 -2.2996 0.5911 H 0 0 5.0574 -0.9274 1.5593 H 0 0 3.4493 -1.6186 1.8824 H 0 0 5.5634 0.2090 -0.7621 H 0 0 3.3577 -0.9809 -2.4739 H 0 0 5.0606 -0.4238 -3.0113 H 0 0 1 2 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 3 1 0 2 33 2 0 3 4 1 0 4 5 1 0 4 14 1 0 4 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 8 37 1 0 9 31 1 0 9 10 1 0 9 11 1 0 10 38 1 0 10 39 1 0 10 40 1 0 11 12 1 0 11 24 1 0 11 25 1 0 12 21 1 0 12 13 1 0 12 14 1 0 13 41 1 0 13 42 1 0 13 43 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 17 44 1 0 17 45 1 0 17 46 1 0 18 47 1 0 18 48 1 0 18 49 1 0 19 20 1 0 19 50 1 0 19 51 1 0 20 21 1 0 20 52 1 0 20 53 1 0 21 22 1 0 21 23 1 0 23 54 1 0 24 55 1 0 25 26 1 0 25 32 2 0 26 27 1 0 26 56 1 0 26 57 1 0 27 28 1 0 27 29 1 0 27 31 1 0 28 58 1 0 28 59 1 0 28 60 1 0 29 30 2 0 29 61 1 0 30 62 1 0 30 63 1 0 M END > Phyto_00508 > Isoforskolin $$$$ Phyto_00509 SciTegic07211614013D 26 27 0 0 0 0 999 V2000 -3.6408 2.1819 -0.1737 C 0 0 -3.2960 0.8030 -0.0257 O 0 0 -1.9709 0.4991 0.0178 C 0 0 -1.5663 -0.8296 0.1611 C 0 0 -0.2183 -1.1536 0.2063 C 0 0 0.7400 -0.1498 0.1143 C 0 0 0.3312 1.1877 -0.0357 C 0 0 -1.0319 1.5044 -0.0803 C 0 0 1.3505 2.2342 -0.1370 C 0 0 2.6570 1.8652 -0.0870 C 0 0 2.9961 0.5045 0.0590 C 0 0 4.1713 0.1870 0.1020 O 0 0 2.0575 -0.4498 0.1513 O 0 0 0.1660 -2.4515 0.3461 O 0 0 0.3597 -3.2036 -0.8534 C 0 0 -2.5001 -1.8127 0.2564 O 0 0 -4.7258 2.2849 -0.1939 H 0 0 -3.2375 2.7494 0.6650 H 0 0 -3.2222 2.5631 -1.1051 H 0 0 -1.3466 2.5315 -0.1915 H 0 0 1.0712 3.2715 -0.2480 H 0 0 3.4338 2.6122 -0.1585 H 0 0 0.6637 -4.2193 -0.6004 H 0 0 1.1353 -2.7319 -1.4568 H 0 0 -0.5722 -3.2333 -1.4181 H 0 0 -2.7777 -2.0050 1.1626 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 5 14 1 0 6 13 1 0 6 7 1 0 7 8 2 0 7 9 1 0 8 20 1 0 9 10 2 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 23 1 0 15 24 1 0 15 25 1 0 16 26 1 0 M END > Phyto_00509 > Isofraxidin $$$$ Phyto_00510 SciTegic07211614013D 29 31 0 0 0 0 999 V2000 -5.8029 0.2531 0.3273 C 0 0 -4.7003 -0.6527 0.2510 O 0 0 -3.4638 -0.1085 0.0974 C 0 0 -2.3522 -0.9276 0.0221 C 0 0 -1.0902 -0.3597 -0.1402 C 0 0 -0.9394 1.0328 -0.2206 C 0 0 -2.0702 1.8396 -0.1366 C 0 0 -3.3160 1.2727 0.0216 C 0 0 0.2768 1.5934 -0.3825 O 0 0 1.4149 0.9029 -0.1694 C 0 0 2.6182 1.5786 -0.0247 C 0 0 3.7939 0.8741 0.1846 C 0 0 3.7885 -0.5145 0.2513 C 0 0 2.6002 -1.2086 0.1126 C 0 0 1.4083 -0.5015 -0.0914 C 0 0 0.1208 -1.2060 -0.2220 C 0 0 0.0573 -2.4108 -0.3876 O 0 0 2.5891 -2.5639 0.1734 O 0 0 4.9635 1.5479 0.3264 O 0 0 -5.8537 0.8417 -0.5887 H 0 0 -5.6679 0.9188 1.1798 H 0 0 -6.7281 -0.3101 0.4491 H 0 0 -2.4620 -2.0002 0.0843 H 0 0 -1.9710 2.9135 -0.1953 H 0 0 -4.1873 1.9075 0.0872 H 0 0 2.6390 2.6572 -0.0752 H 0 0 4.7120 -1.0512 0.4109 H 0 0 2.7116 -2.9970 -0.6825 H 0 0 5.4327 1.7007 -0.5052 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 23 1 0 5 16 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 7 24 1 0 8 25 1 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 26 1 0 12 13 2 0 12 19 1 0 13 14 1 0 13 27 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 18 28 1 0 19 29 1 0 M END > Phyto_00510 > Isogentisin $$$$ Phyto_00511 SciTegic07211614013D 34 36 0 0 0 0 999 V2000 -4.0930 -1.3149 1.3824 C 0 0 -4.4493 -0.4525 0.1990 C 0 0 -3.5845 0.4168 -0.2619 C 0 0 -2.1914 0.4699 0.3105 C 0 0 -1.2427 0.5695 -0.7535 O 0 0 0.0673 0.6279 -0.4070 C 0 0 0.8197 -0.5465 -0.2784 C 0 0 0.2109 -1.8557 -0.5142 C 0 0 0.9896 -2.9610 -0.3751 C 0 0 2.3441 -2.8229 -0.0128 C 0 0 3.0286 -3.8224 0.1132 O 0 0 2.8991 -1.6200 0.2027 O 0 0 2.1827 -0.4791 0.0821 C 0 0 2.7785 0.7473 0.3092 C 0 0 2.0409 1.9185 0.1843 C 0 0 0.6819 1.8576 -0.1748 C 0 0 0.2225 3.2527 -0.2140 C 0 0 1.2833 4.0034 0.1072 C 0 0 2.3526 3.2213 0.3415 O 0 0 -5.8004 -0.5902 -0.4542 C 0 0 -3.7855 -0.6813 2.2142 H 0 0 -4.9612 -1.9048 1.6765 H 0 0 -3.2748 -1.9825 1.1123 H 0 0 -3.8698 1.0954 -1.0522 H 0 0 -1.9997 -0.4366 0.8846 H 0 0 -2.0992 1.3389 0.9620 H 0 0 -0.8295 -1.9416 -0.7910 H 0 0 0.5711 -3.9425 -0.5416 H 0 0 3.8217 0.7955 0.5845 H 0 0 -0.7710 3.6020 -0.4536 H 0 0 1.2812 5.0817 0.1689 H 0 0 -5.7467 -1.3372 -1.2461 H 0 0 -6.5336 -0.9015 0.2899 H 0 0 -6.0981 0.3686 -0.8787 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 6 16 1 0 6 7 2 0 7 13 1 0 7 8 1 0 8 9 2 0 8 27 1 0 9 10 1 0 9 28 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 29 1 0 15 19 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 30 1 0 18 19 1 0 18 31 1 0 20 32 1 0 20 33 1 0 20 34 1 0 M END > Phyto_00511 > Isoimperatorin $$$$ Phyto_00512 SciTegic07211614013D 50 52 0 0 0 0 999 V2000 5.2499 -2.6327 -0.4951 C 0 0 3.9633 -3.1230 -0.1126 O 0 0 2.9733 -2.2036 0.0426 C 0 0 1.6945 -2.6081 0.4134 C 0 0 0.6973 -1.6630 0.5696 C 0 0 0.9615 -0.3155 0.3594 C 0 0 -0.1721 0.6578 0.5531 C 0 0 1 0 0 0 -0.3285 0.8187 1.6198 H 0 0 0.1458 1.9931 -0.1163 C 0 0 2 0 0 0 0.1484 1.8695 -1.1993 H 0 0 1.5311 2.4519 0.3544 C 0 0 1 0 0 0 1.5864 2.3965 1.4416 H 0 0 2.5792 1.5276 -0.2617 C 0 0 2.2263 0.0845 -0.0112 C 0 0 3.2315 -0.8616 -0.1674 C 0 0 1.7800 3.8910 -0.1015 C 0 0 3.0745 4.3114 0.3336 O 0 0 -0.9047 3.0320 0.2813 C 0 0 -0.7058 4.2256 -0.4789 O 0 0 -1.4277 0.0849 -0.0522 C 0 0 -2.5292 -0.1592 0.7466 C 0 0 -3.6827 -0.6908 0.1925 C 0 0 -3.7323 -0.9683 -1.1702 C 0 0 -2.6248 -0.7208 -1.9653 C 0 0 -1.4755 -0.1948 -1.4053 C 0 0 -4.8637 -1.4857 -1.7195 O 0 0 -4.7654 -0.9363 0.9779 O 0 0 -4.6442 -0.6222 2.3666 C 0 0 1.4268 -3.9253 0.6205 O 0 0 5.1731 -2.1202 -1.4540 H 0 0 5.6128 -1.9364 0.2609 H 0 0 5.9452 -3.4674 -0.5838 H 0 0 -0.2956 -1.9751 0.8579 H 0 0 2.6272 1.7045 -1.3362 H 0 0 3.5519 1.7413 0.1814 H 0 0 4.2235 -0.5460 -0.4552 H 0 0 1.7280 3.9416 -1.1891 H 0 0 1.0217 4.5449 0.3293 H 0 0 3.3003 5.2165 0.0790 H 0 0 -1.9006 2.6362 0.0823 H 0 0 -0.8088 3.2575 1.3434 H 0 0 -1.3378 4.9294 -0.2785 H 0 0 -2.4892 0.0602 1.8033 H 0 0 -2.6596 -0.9384 -3.0226 H 0 0 -0.6130 -0.0024 -2.0261 H 0 0 -4.8944 -2.4522 -1.7196 H 0 0 -3.8299 -1.2024 2.8007 H 0 0 -4.4341 0.4412 2.4816 H 0 0 -5.5761 -0.8657 2.8769 H 0 0 1.5680 -4.2168 1.5317 H 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 3 1 0 3 15 1 0 3 4 2 0 4 5 1 0 4 29 1 0 5 6 2 0 5 33 1 0 6 14 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 20 1 0 9 10 1 0 9 11 1 0 9 18 1 0 11 12 1 0 11 13 1 0 11 16 1 0 13 14 1 0 13 34 1 0 13 35 1 0 14 15 2 0 15 36 1 0 16 17 1 0 16 37 1 0 16 38 1 0 17 39 1 0 18 19 1 0 18 40 1 0 18 41 1 0 19 42 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 43 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 26 1 0 24 25 2 0 24 44 1 0 25 45 1 0 26 46 1 0 27 28 1 0 28 47 1 0 28 48 1 0 28 49 1 0 29 50 1 0 M END > Phyto_00512 > Isolariciresinol $$$$ Phyto_00513 SciTegic07211614013D 87 92 0 0 0 0 999 V2000 6.0997 1.6501 1.8691 C 0 0 5.3641 1.1754 0.6894 N 0 0 6.0514 1.5645 -0.5523 C 0 0 5.4658 0.7502 -1.7062 C 0 0 3.9612 0.8420 -1.6894 C 0 0 3.2657 0.4779 -2.8327 C 0 0 1.8839 0.5422 -2.8617 C 0 0 1.1906 0.9740 -1.7346 C 0 0 1.8898 1.3411 -0.5982 C 0 0 3.2751 1.2720 -0.5731 C 0 0 3.9886 1.6832 0.6885 C 0 0 1 0 0 0 4.0067 2.7711 0.7531 H 0 0 3.2412 1.1186 1.8982 C 0 0 3.3132 -0.3865 1.8756 C 0 0 2.3564 -1.1130 1.1912 C 0 0 2.4234 -2.4926 1.1643 C 0 0 3.4454 -3.1495 1.8342 C 0 0 4.4009 -2.4184 2.5249 C 0 0 4.3327 -1.0388 2.5441 C 0 0 3.5106 -4.5067 1.8135 O 0 0 2.4931 -5.1940 1.0824 C 0 0 -0.1674 1.0402 -1.7520 O 0 0 -0.7942 1.5758 -0.6709 C 0 0 -0.9623 2.9541 -0.5740 C 0 0 -1.6014 3.4950 0.5300 C 0 0 -2.0755 2.6658 1.5294 C 0 0 -1.9036 1.2971 1.4360 C 0 0 -1.2670 0.7507 0.3374 C 0 0 -2.4170 0.3984 2.5314 C 0 0 -3.9026 0.1128 2.3025 C 0 0 2 0 0 0 -4.2707 -0.5347 3.0983 H 0 0 -4.0770 -0.5807 0.9765 C 0 0 -3.1787 -1.5807 0.6335 C 0 0 -3.2979 -2.2452 -0.5742 C 0 0 -4.3329 -1.9150 -1.4438 C 0 0 -5.2290 -0.9198 -1.0956 C 0 0 -5.1004 -0.2515 0.1128 C 0 0 -6.0953 0.8321 0.4421 C 0 0 -6.0486 1.1472 1.9374 C 0 0 -4.6469 1.3759 2.3231 N 0 0 -4.5618 2.0157 3.6427 C 0 0 -4.4634 -2.5676 -2.6298 O 0 0 -5.5499 -2.1744 -3.4705 C 0 0 -2.4108 -3.2206 -0.9075 O 0 0 -0.4998 3.7680 -1.5604 O 0 0 1.2065 0.1857 -3.9857 O 0 0 1.9856 -0.2472 -5.1027 C 0 0 6.0915 2.7399 1.8882 H 0 0 5.6240 1.2673 2.7721 H 0 0 7.1292 1.2952 1.8224 H 0 0 7.1175 1.3566 -0.4614 H 0 0 5.8971 2.6273 -0.7388 H 0 0 5.7659 -0.2925 -1.6021 H 0 0 5.8417 1.1423 -2.6512 H 0 0 3.8059 0.1425 -3.7057 H 0 0 1.3535 1.6796 0.2760 H 0 0 3.6995 1.4906 2.8145 H 0 0 2.1982 1.4331 1.8601 H 0 0 1.5583 -0.6014 0.6738 H 0 0 1.6784 -3.0595 0.6258 H 0 0 5.1977 -2.9274 3.0469 H 0 0 5.0762 -0.4692 3.0820 H 0 0 2.5234 -4.8834 0.0381 H 0 0 2.6626 -6.2688 1.1468 H 0 0 1.5173 -4.9541 1.5047 H 0 0 -1.7327 4.5642 0.6079 H 0 0 -2.5777 3.0884 2.3871 H 0 0 -1.1382 -0.3191 0.2646 H 0 0 -2.2858 0.8895 3.4956 H 0 0 -1.8612 -0.5392 2.5225 H 0 0 -2.3789 -1.8394 1.3116 H 0 0 -6.0334 -0.6621 -1.7686 H 0 0 -5.8523 1.7308 -0.1248 H 0 0 -7.0972 0.4970 0.1740 H 0 0 -6.4510 0.3059 2.5016 H 0 0 -6.6353 2.0429 2.1413 H 0 0 -3.5277 2.2950 3.8450 H 0 0 -5.1881 2.9077 3.6551 H 0 0 -4.9062 1.3192 4.4071 H 0 0 -5.5386 -2.7719 -4.3821 H 0 0 -6.4916 -2.3317 -2.9446 H 0 0 -5.4483 -1.1197 -3.7262 H 0 0 -1.6757 -2.9132 -1.4554 H 0 0 -1.1419 3.9382 -2.2632 H 0 0 1.3237 -0.5010 -5.9308 H 0 0 2.6591 0.5535 -5.4081 H 0 0 2.5681 -1.1244 -4.8212 H 0 0 1 2 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 51 1 0 3 52 1 0 4 5 1 0 4 53 1 0 4 54 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 55 1 0 7 8 2 0 7 46 1 0 8 9 1 0 8 22 1 0 9 10 2 0 9 56 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 57 1 0 13 58 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 59 1 0 16 17 2 0 16 60 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 61 1 0 19 62 1 0 20 21 1 0 21 63 1 0 21 64 1 0 21 65 1 0 22 23 1 0 23 28 1 0 23 24 2 0 24 25 1 0 24 45 1 0 25 26 2 0 25 66 1 0 26 27 1 0 26 67 1 0 27 28 2 0 27 29 1 0 28 68 1 0 29 30 1 0 29 69 1 0 29 70 1 0 30 31 1 0 30 40 1 0 30 32 1 0 32 37 1 0 32 33 2 0 33 34 1 0 33 71 1 0 34 35 2 0 34 44 1 0 35 36 1 0 35 42 1 0 36 37 2 0 36 72 1 0 37 38 1 0 38 39 1 0 38 73 1 0 38 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 41 77 1 0 41 78 1 0 41 79 1 0 42 43 1 0 43 80 1 0 43 81 1 0 43 82 1 0 44 83 1 0 45 84 1 0 46 47 1 0 47 85 1 0 47 86 1 0 47 87 1 0 M END > Phyto_00513 > Isoliensinine $$$$ Phyto_00514 SciTegic07211614013D 31 32 0 0 0 0 999 V2000 2.8596 -0.8853 -0.0053 C 0 0 4.0959 -1.4902 -0.0172 C 0 0 5.2512 -0.7166 -0.0196 C 0 0 5.1645 0.6711 -0.0154 C 0 0 3.9332 1.2862 -0.0089 C 0 0 2.7666 0.5118 -0.0064 C 0 0 1.4496 1.1630 0.0010 C 0 0 0.3251 0.4134 0.0033 C 0 0 -0.9853 1.0613 0.0108 C 0 0 -1.0637 2.2769 0.0149 O 0 0 -2.2120 0.2435 0.0133 C 0 0 -3.4714 0.8625 0.0204 C 0 0 -4.6181 0.0872 0.0223 C 0 0 -4.5205 -1.2965 0.0171 C 0 0 -3.2719 -1.9120 0.0096 C 0 0 -2.1253 -1.1524 0.0027 C 0 0 -5.6470 -2.0534 0.0189 O 0 0 -3.5648 2.2160 0.0259 O 0 0 6.4679 -1.3182 -0.0255 O 0 0 1.9629 -1.4871 0.0007 H 0 0 4.1688 -2.5678 -0.0201 H 0 0 6.0650 1.2674 -0.0176 H 0 0 3.8670 2.3641 -0.0053 H 0 0 1.3800 2.2408 0.0046 H 0 0 0.3947 -0.6644 0.0042 H 0 0 -5.5892 0.5598 0.0274 H 0 0 -3.2034 -2.9898 0.0048 H 0 0 -1.1584 -1.6336 -0.0072 H 0 0 -5.9770 -2.2697 -0.8639 H 0 0 -3.5952 2.6117 -0.8559 H 0 0 6.8236 -1.4949 0.8561 H 0 0 1 6 1 0 1 2 2 0 1 20 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 19 1 0 4 5 1 0 4 22 1 0 5 6 2 0 5 23 1 0 6 7 1 0 7 8 2 0 7 24 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 2 0 13 26 1 0 14 15 1 0 14 17 1 0 15 16 2 0 15 27 1 0 16 28 1 0 17 29 1 0 18 30 1 0 19 31 1 0 M END > Phyto_00514 > Isoliquiritigenin $$$$ Phyto_00515 SciTegic07211614013D 31 31 0 0 0 0 999 V2000 -2.3348 0.5720 -1.3276 C 0 0 -2.2740 0.4013 0.1916 C 0 0 2 0 0 0 -3.2783 0.4850 0.6071 H 0 0 -1.3815 1.4894 0.7918 C 0 0 0.0281 1.3719 0.2087 C 0 0 0.6059 -0.0044 0.5445 C 0 0 1 0 0 0 0.6492 -0.1261 1.6268 H 0 0 -0.2866 -1.0925 -0.0557 C 0 0 2 0 0 0 -0.3299 -0.9709 -1.1381 H 0 0 -1.6963 -0.9750 0.5274 C 0 0 0.2530 -2.3780 0.2579 O 0 0 2.0155 -0.1219 -0.0387 C 0 0 1.9695 0.1521 -1.5433 C 0 0 2.9338 0.8981 0.6375 C 0 0 -1.3306 0.4883 -1.7431 H 0 0 -2.9707 -0.2031 -1.7552 H 0 0 -2.7464 1.5526 -1.5669 H 0 0 -1.3382 1.3677 1.8742 H 0 0 -1.7931 2.4699 0.5526 H 0 0 0.6640 2.1471 0.6363 H 0 0 -0.0151 1.4936 -0.8737 H 0 0 -2.3321 -1.7502 0.0998 H 0 0 -1.6530 -1.0967 1.6098 H 0 0 -0.2630 -3.1172 -0.0919 H 0 0 2.3984 -1.1274 0.1360 H 0 0 1.5866 1.1575 -1.7179 H 0 0 2.9737 0.0684 -1.9587 H 0 0 1.3152 -0.5746 -2.0250 H 0 0 2.8888 0.7669 1.7186 H 0 0 3.9579 0.7478 0.2956 H 0 0 2.6091 1.9062 0.3800 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 10 1 0 2 4 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 8 1 0 6 12 1 0 8 9 1 0 8 10 1 0 8 11 1 0 10 22 1 0 10 23 1 0 11 24 1 0 12 13 1 0 12 14 1 0 12 25 1 0 13 26 1 0 13 27 1 0 13 28 1 0 14 29 1 0 14 30 1 0 14 31 1 0 M END > Phyto_00515 > (+)-Isomenthol $$$$ Phyto_00516 SciTegic07211614013D 29 29 0 0 0 0 999 V2000 -2.4948 -0.0644 -1.2831 C 0 0 -2.3656 -0.1574 0.2386 C 0 0 1 0 0 0 -3.3589 -0.1821 0.6870 H 0 0 -1.6065 -1.4326 0.6092 C 0 0 -0.2454 -1.4471 -0.0885 C 0 0 0.6011 -0.2765 0.4224 C 0 0 2 0 0 0 0.8204 -0.4178 1.4808 H 0 0 -0.1831 1.0030 0.2325 C 0 0 0.3086 1.9534 -0.3272 O 0 0 -1.5989 1.0617 0.7619 C 0 0 1.9091 -0.1996 -0.3676 C 0 0 2.7389 0.9840 0.1337 C 0 0 2.6993 -1.4952 -0.1730 C 0 0 -1.5015 -0.0402 -1.7312 H 0 0 -3.0402 -0.9317 -1.6551 H 0 0 -3.0347 0.8449 -1.5470 H 0 0 -1.4606 -1.4665 1.6889 H 0 0 -2.1839 -2.3021 0.2952 H 0 0 -0.3876 -1.3503 -1.1649 H 0 0 0.2642 -2.3860 0.1281 H 0 0 -2.0822 1.9749 0.4145 H 0 0 -1.5833 1.0443 1.8517 H 0 0 1.6868 -0.0651 -1.4262 H 0 0 2.9611 0.8495 1.1923 H 0 0 3.6707 1.0388 -0.4291 H 0 0 2.1759 1.9071 -0.0049 H 0 0 2.1082 -2.3385 -0.5301 H 0 0 3.6312 -1.4405 -0.7358 H 0 0 2.9216 -1.6297 0.8856 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 10 1 0 2 4 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 8 1 0 6 11 1 0 8 9 2 0 8 10 1 0 10 21 1 0 10 22 1 0 11 12 1 0 11 13 1 0 11 23 1 0 12 24 1 0 12 25 1 0 12 26 1 0 13 27 1 0 13 28 1 0 13 29 1 0 M END > Phyto_00516 > Isomenthone $$$$ Phyto_00517 SciTegic07211614013D 51 55 0 0 0 0 999 V2000 3.9910 -1.9116 0.9227 C 0 0 3.6649 -1.5793 -0.5348 C 0 0 1 0 0 0 3.9743 -2.4016 -1.1799 H 0 0 2.1656 -1.3359 -0.6881 C 0 0 1 0 0 0 1.9754 -1.0070 -1.7097 H 0 0 1.3363 -2.5909 -0.4094 C 0 0 -0.0613 -2.2141 -0.5938 N 0 0 -1.0626 -3.2816 -0.4576 C 0 0 -2.3985 -2.5049 -0.2845 C 0 0 -1.9784 -1.1265 0.2645 C 0 0 1 0 0 0 -2.4080 -0.0196 -0.6363 C 0 0 -2.1127 0.2649 -1.9518 C 0 0 -2.6956 1.4030 -2.4992 C 0 0 -3.5329 2.2098 -1.7567 C 0 0 -3.8361 1.9306 -0.4329 C 0 0 -3.2577 0.7923 0.1289 C 0 0 -3.3856 0.2825 1.4096 N 0 0 -2.6639 -0.8473 1.5789 C 0 0 -2.5825 -1.5088 2.5922 O 0 0 -0.4664 -1.2074 0.4218 C 0 0 2 0 0 0 -0.2110 -1.5642 1.4196 H 0 0 0.2747 0.0942 0.1316 C 0 0 1.7655 -0.2161 0.2743 C 0 0 2 0 0 0 1.9464 -0.5695 1.2894 H 0 0 2.6390 0.9753 0.0280 C 0 0 2.1877 2.2668 0.3917 C 0 0 1.0336 2.4103 1.0758 O 0 0 0.6388 3.7425 1.4098 C 0 0 2.8404 3.2474 0.0873 O 0 0 3.8456 0.8250 -0.5411 C 0 0 4.3499 -0.3555 -0.9300 O 0 0 3.4484 -2.8086 1.2210 H 0 0 5.0624 -2.0841 1.0250 H 0 0 3.6946 -1.0787 1.5603 H 0 0 1.5005 -2.9274 0.6143 H 0 0 1.6060 -3.3802 -1.1111 H 0 0 -1.0908 -3.8985 -1.3558 H 0 0 -0.8564 -3.8915 0.4220 H 0 0 -2.9011 -2.3942 -1.2453 H 0 0 -3.0461 -3.0163 0.4276 H 0 0 -1.4573 -0.3677 -2.5321 H 0 0 -2.4881 1.6606 -3.5273 H 0 0 -3.9650 3.0843 -2.2203 H 0 0 -4.4929 2.5685 0.1399 H 0 0 -3.9292 0.6880 2.1031 H 0 0 -0.0183 0.8595 0.8502 H 0 0 0.0584 0.4313 -0.8822 H 0 0 1.4067 4.2042 2.0305 H 0 0 0.5120 4.3236 0.4964 H 0 0 -0.3034 3.7158 1.9572 H 0 0 4.4489 1.7081 -0.6912 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 2 31 1 0 2 4 1 0 4 23 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 35 1 0 6 36 1 0 7 20 1 0 7 8 1 0 8 9 1 0 8 37 1 0 8 38 1 0 9 10 1 0 9 39 1 0 9 40 1 0 10 18 1 0 10 11 1 0 10 20 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 41 1 0 13 14 2 0 13 42 1 0 14 15 1 0 14 43 1 0 15 16 2 0 15 44 1 0 16 17 1 0 17 18 1 0 17 45 1 0 18 19 2 0 20 21 1 0 20 22 1 0 22 23 1 0 22 46 1 0 22 47 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 30 2 0 26 27 1 0 26 29 2 0 27 28 1 0 28 48 1 0 28 49 1 0 28 50 1 0 30 31 1 0 30 51 1 0 M END > Phyto_00517 > Isomitraphylline $$$$ Phyto_00518 SciTegic07211614013D 28 30 0 0 0 0 999 V2000 -1.2492 -3.5063 -0.6471 C 0 0 -1.0780 -2.6633 0.4940 O 0 0 -0.7865 -1.3588 0.2581 C 0 0 -1.8093 -0.4218 0.1201 C 0 0 -3.2757 -0.4954 0.1761 C 0 0 -3.7200 0.7494 -0.0369 C 0 0 -2.6839 1.5896 -0.2106 O 0 0 -1.5092 0.9307 -0.1248 C 0 0 -0.1829 1.3396 -0.2307 C 0 0 0.8434 0.4180 -0.0954 C 0 0 0.5453 -0.9391 0.1503 C 0 0 1.6452 -1.8940 0.2900 C 0 0 2.9175 -1.4300 0.1764 C 0 0 3.1455 -0.0613 -0.0696 C 0 0 4.2911 0.3401 -0.1694 O 0 0 2.1343 0.8116 -0.1971 O 0 0 0.1071 2.6485 -0.4677 O 0 0 0.2775 3.4921 0.6731 C 0 0 -2.0692 -3.1288 -1.2580 H 0 0 -0.3313 -3.5130 -1.2349 H 0 0 -1.4777 -4.5203 -0.3187 H 0 0 -3.8747 -1.3766 0.3520 H 0 0 -4.7604 1.0382 -0.0612 H 0 0 1.4511 -2.9396 0.4781 H 0 0 3.7519 -2.1087 0.2740 H 0 0 0.5040 4.5064 0.3443 H 0 0 -0.6400 3.4973 1.2615 H 0 0 1.0985 3.1162 1.2836 H 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 3 11 1 0 3 4 2 0 4 8 1 0 4 5 1 0 5 6 2 0 5 22 1 0 6 7 1 0 6 23 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 17 1 0 10 16 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 24 1 0 13 14 1 0 13 25 1 0 14 15 2 0 14 16 1 0 17 18 1 0 18 26 1 0 18 27 1 0 18 28 1 0 M END > Phyto_00518 > Isopimpinellin $$$$ Phyto_00519 SciTegic07211614013D 29 29 0 0 0 0 999 V2000 -3.0182 0.3052 1.0288 C 0 0 -2.1106 0.3634 0.0859 C 0 0 -2.5271 0.5486 -1.3505 C 0 0 -0.6500 0.2451 0.4377 C 0 0 2 0 0 0 -0.5449 0.1173 1.5150 H 0 0 0.0842 1.5143 0.0007 C 0 0 1.5671 1.3943 0.3578 C 0 0 2.1683 0.1844 -0.3603 C 0 0 1 0 0 0 2.0633 0.3122 -1.4377 H 0 0 3.6512 0.0643 -0.0032 C 0 0 1.4341 -1.0848 0.0767 C 0 0 -0.0488 -0.9647 -0.2805 C 0 0 1 0 0 0 -0.1538 -0.8369 -1.3578 H 0 0 -0.7345 -2.1501 0.1277 O 0 0 -2.7197 0.1724 2.0582 H 0 0 -4.0649 0.3899 0.7767 H 0 0 -2.6822 -0.4264 -1.8124 H 0 0 -3.4541 1.1206 -1.3891 H 0 0 -1.7461 1.0856 -1.8889 H 0 0 -0.0208 1.6421 -1.0767 H 0 0 -0.3441 2.3762 0.5123 H 0 0 2.0902 2.2985 0.0465 H 0 0 1.6722 1.2664 1.4352 H 0 0 3.7563 -0.0635 1.0742 H 0 0 4.0795 -0.7976 -0.5148 H 0 0 4.1743 0.9685 -0.3145 H 0 0 1.5392 -1.2126 1.1540 H 0 0 1.8624 -1.9467 -0.4349 H 0 0 -0.4052 -2.9582 -0.2890 H 0 0 1 2 2 0 1 15 1 0 1 16 1 0 2 3 1 0 2 4 1 0 3 17 1 0 3 18 1 0 3 19 1 0 4 5 1 0 4 12 1 0 4 6 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 10 1 0 8 11 1 0 10 24 1 0 10 25 1 0 10 26 1 0 11 12 1 0 11 27 1 0 11 28 1 0 12 13 1 0 12 14 1 0 14 29 1 0 M END > Phyto_00519 > Isopulegol $$$$ Phyto_00520 SciTegic07211614013D 35 37 0 0 0 0 999 V2000 -3.7515 -2.6943 1.5480 C 0 0 -4.4993 -1.7209 0.8163 O 0 0 -3.7962 -0.7160 0.2286 C 0 0 -4.4628 0.2671 -0.5003 C 0 0 -3.7487 1.2942 -1.1015 C 0 0 -2.3766 1.3466 -0.9810 C 0 0 -1.7014 0.3640 -0.2515 C 0 0 -2.4204 -0.6729 0.3498 C 0 0 -0.2335 0.4178 -0.1216 C 0 0 0.3519 1.5997 0.2204 C 0 0 1.7638 1.6693 0.3431 C 0 0 2.3237 2.7119 0.6425 O 0 0 2.5264 0.4344 0.1002 C 0 0 3.9233 0.4110 0.2036 C 0 0 4.6042 -0.7678 -0.0379 C 0 0 3.9060 -1.9202 -0.3816 C 0 0 2.5238 -1.9044 -0.4861 C 0 0 1.8229 -0.7324 -0.2474 C 0 0 0.4773 -0.7008 -0.3455 O 0 0 4.5846 -3.0722 -0.6166 O 0 0 4.6030 1.5369 0.5383 O 0 0 -0.4109 2.7057 0.4370 O 0 0 -5.8152 0.2198 -0.6231 O 0 0 -3.2101 -2.2037 2.3568 H 0 0 -4.4317 -3.4373 1.9643 H 0 0 -3.0424 -3.1843 0.8808 H 0 0 -4.2693 2.0540 -1.6655 H 0 0 -1.8233 2.1465 -1.4504 H 0 0 -1.9022 -1.4367 0.9107 H 0 0 5.6811 -0.7935 0.0403 H 0 0 1.9925 -2.8059 -0.7534 H 0 0 4.8483 -3.1922 -1.5392 H 0 0 4.8668 2.0769 -0.2192 H 0 0 0.0971 3.4935 0.6743 H 0 0 -6.1231 -0.2807 -1.3910 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 23 1 0 5 6 2 0 5 27 1 0 6 7 1 0 6 28 1 0 7 8 2 0 7 9 1 0 8 29 1 0 9 19 1 0 9 10 2 0 10 11 1 0 10 22 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 2 0 15 30 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 31 1 0 18 19 1 0 20 32 1 0 21 33 1 0 22 34 1 0 23 35 1 0 M END > Phyto_00520 > Isorhamnetin $$$$ Phyto_00521 SciTegic07211614013D 76 80 0 0 0 0 999 V2000 -2.6786 -0.0634 3.3777 C 0 0 -3.0205 -0.6040 1.9878 C 0 0 1 0 0 0 -2.1011 -0.8580 1.4602 H 0 0 -3.8917 -1.8551 2.1267 C 0 0 1 0 0 0 -4.7926 -1.6110 2.6895 H 0 0 -4.2794 -2.3553 0.7317 C 0 0 2 0 0 0 -3.3826 -2.6473 0.1853 H 0 0 -4.9947 -1.2296 -0.0217 C 0 0 2 0 0 0 -5.2252 -1.5586 -1.0350 H 0 0 -4.0809 -0.0026 -0.0776 C 0 0 1 0 0 0 -4.6011 0.8157 -0.5755 H 0 0 -3.7333 0.3921 1.2511 O 0 0 -2.8938 -0.3252 -0.8049 O 0 0 -2.0902 0.8085 -1.1382 C 0 0 2 0 0 0 -2.2013 1.5735 -0.3697 H 0 0 -2.5368 1.3727 -2.4904 C 0 0 2 0 0 0 -2.4740 0.5940 -3.2506 H 0 0 -1.6190 2.5378 -2.8733 C 0 0 1 0 0 0 -1.7206 3.3377 -2.1399 H 0 0 -0.1688 2.0479 -2.8985 C 0 0 2 0 0 0 -0.0590 1.2762 -3.6603 H 0 0 0.1723 1.5076 -1.6202 O 0 0 -0.6218 0.3854 -1.2303 C 0 0 1 0 0 0 -0.5178 -0.4082 -1.9703 H 0 0 -0.1820 -0.0901 0.0434 O 0 0 1.0163 -0.7339 0.0825 C 0 0 2.0677 -0.1878 0.7556 C 0 0 3.2695 -0.7859 0.8231 O 0 0 3.5202 -1.9707 0.2276 C 0 0 4.7726 -2.5584 0.3182 C 0 0 5.0141 -3.7763 -0.2984 C 0 0 4.0080 -4.4240 -1.0071 C 0 0 2.7543 -3.8510 -1.1140 C 0 0 2.5029 -2.6205 -0.4935 C 0 0 1.1809 -1.9795 -0.5770 C 0 0 0.2617 -2.4992 -1.1894 O 0 0 1.7730 -4.4787 -1.8103 O 0 0 6.2430 -4.3454 -0.2041 O 0 0 1.8799 1.1070 1.4355 C 0 0 2.8138 2.1322 1.2604 C 0 0 2.6302 3.3454 1.8958 C 0 0 1.5218 3.5411 2.7176 C 0 0 0.5973 2.5214 2.8962 C 0 0 0.7707 1.3104 2.2612 C 0 0 1.3460 4.7329 3.3461 O 0 0 3.5342 4.3468 1.7236 O 0 0 4.6461 4.0769 0.8676 C 0 0 0.7601 3.2199 -3.2215 C 0 0 2.0999 2.7421 -3.3584 O 0 0 -1.9804 3.0269 -4.1665 O 0 0 -3.8844 1.8378 -2.3928 O 0 0 -6.2056 -0.8926 0.6581 O 0 0 -5.1529 -3.4797 0.8527 O 0 0 -3.1611 -2.8735 2.8131 O 0 0 -2.0541 -0.7848 3.9046 H 0 0 -2.1404 0.8792 3.2786 H 0 0 -3.5979 0.1005 3.9400 H 0 0 5.5605 -2.0672 0.8698 H 0 0 4.2079 -5.3746 -1.4791 H 0 0 1.7399 -4.2388 -2.7465 H 0 0 6.3474 -4.9319 0.5576 H 0 0 3.6747 1.9778 0.6268 H 0 0 -0.2602 2.6773 3.5340 H 0 0 0.0497 0.5187 2.4019 H 0 0 1.7564 4.7809 4.2203 H 0 0 5.2881 4.9564 0.8176 H 0 0 5.2137 3.2348 1.2638 H 0 0 4.2848 3.8335 -0.1316 H 0 0 0.4441 3.6878 -4.1538 H 0 0 0.7160 3.9515 -2.4147 H 0 0 2.7447 3.4328 -3.5640 H 0 0 -1.4359 3.7643 -4.4744 H 0 0 -4.2306 2.2152 -3.2131 H 0 0 -6.7084 -0.1819 0.2370 H 0 0 -5.4444 -3.8443 0.0059 H 0 0 -2.8829 -2.6246 3.7051 H 0 0 1 2 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 54 1 0 6 7 1 0 6 8 1 0 6 53 1 0 8 9 1 0 8 10 1 0 8 52 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 23 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 51 1 0 18 19 1 0 18 20 1 0 18 50 1 0 20 21 1 0 20 22 1 0 20 48 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 35 1 0 26 27 2 0 27 28 1 0 27 39 1 0 28 29 1 0 29 34 1 0 29 30 2 0 30 31 1 0 30 58 1 0 31 32 2 0 31 38 1 0 32 33 1 0 32 59 1 0 33 34 2 0 33 37 1 0 34 35 1 0 35 36 2 0 37 60 1 0 38 61 1 0 39 44 1 0 39 40 2 0 40 41 1 0 40 62 1 0 41 42 2 0 41 46 1 0 42 43 1 0 42 45 1 0 43 44 2 0 43 63 1 0 44 64 1 0 45 65 1 0 46 47 1 0 47 66 1 0 47 67 1 0 47 68 1 0 48 49 1 0 48 69 1 0 48 70 1 0 49 71 1 0 50 72 1 0 51 73 1 0 52 74 1 0 53 75 1 0 54 76 1 0 M END > Phyto_00521 > Isorhamnetin 3-neohesperidoside $$$$ Phyto_00522 SciTegic07211614013D 76 80 0 0 0 0 999 V2000 6.5458 -1.5083 0.6163 C 0 0 5.2394 -0.8387 0.1853 C 0 0 1 0 0 0 4.5658 -0.7724 1.0397 H 0 0 5.5361 0.5679 -0.3413 C 0 0 1 0 0 0 6.2418 0.5063 -1.1698 H 0 0 4.2321 1.2088 -0.8261 C 0 0 2 0 0 0 3.5443 1.3181 0.0123 H 0 0 3.6002 0.3098 -1.8933 C 0 0 2 0 0 0 2.6440 0.7305 -2.2043 H 0 0 3.3782 -1.0868 -1.3068 C 0 0 1 0 0 0 2.9681 -1.7426 -2.0748 H 0 0 4.6249 -1.6128 -0.8471 O 0 0 2.4632 -1.0041 -0.2123 O 0 0 2.0138 -2.2732 0.2667 C 0 0 0.9508 -2.0633 1.3469 C 0 0 2 0 0 0 1.3530 -1.4247 2.1334 H 0 0 0.5530 -3.4168 1.9416 C 0 0 2 0 0 0 0.1891 -4.0710 1.1493 H 0 0 -0.5538 -3.2044 2.9790 C 0 0 1 0 0 0 -0.1739 -2.5931 3.7976 H 0 0 -1.7347 -2.4932 2.3111 C 0 0 2 0 0 0 -2.1452 -3.1279 1.5258 H 0 0 -1.2486 -1.1755 1.7022 C 0 0 1 0 0 0 -0.8755 -0.5250 2.4933 H 0 0 -0.1991 -1.4417 0.7695 O 0 0 -2.3329 -0.5330 1.0288 O 0 0 -2.1288 0.7451 0.6083 C 0 0 -2.0974 1.0334 -0.7230 C 0 0 -1.9049 2.2803 -1.1863 O 0 0 -1.7172 3.3343 -0.3647 C 0 0 -1.5157 4.6061 -0.8784 C 0 0 -1.3234 5.6785 -0.0213 C 0 0 -1.3309 5.4946 1.3571 C 0 0 -1.5308 4.2340 1.8887 C 0 0 -1.7253 3.1455 1.0287 C 0 0 -1.9410 1.7874 1.5528 C 0 0 -1.9573 1.5660 2.7531 O 0 0 -1.5380 4.0525 3.2336 O 0 0 -1.1262 6.9206 -0.5325 O 0 0 -2.2882 -0.0622 -1.6913 C 0 0 -3.3371 -0.9707 -1.5236 C 0 0 -3.5116 -1.9952 -2.4342 C 0 0 -2.6426 -2.1212 -3.5165 C 0 0 -1.6007 -1.2195 -3.6831 C 0 0 -1.4241 -0.1913 -2.7823 C 0 0 -2.8156 -3.1296 -4.4107 O 0 0 -4.5311 -2.8809 -2.2741 O 0 0 -5.4477 -2.6291 -1.2071 C 0 0 -2.7441 -2.2250 3.2864 O 0 0 -0.9826 -4.4696 3.4863 O 0 0 1.6886 -4.0143 2.5704 O 0 0 4.4724 0.2208 -3.0218 O 0 0 4.5104 2.4934 -1.3868 O 0 0 6.0976 1.3613 0.7062 O 0 0 7.0147 -0.9173 1.4031 H 0 0 6.3344 -2.5097 0.9912 H 0 0 7.2191 -1.5749 -0.2383 H 0 0 2.8564 -2.8217 0.6878 H 0 0 1.5858 -2.8422 -0.5586 H 0 0 -1.5084 4.7615 -1.9472 H 0 0 -1.1806 6.3386 2.0140 H 0 0 -0.6686 3.8559 3.6086 H 0 0 -0.1977 7.1362 -0.6951 H 0 0 -4.0098 -0.8720 -0.6845 H 0 0 -0.9295 -1.3211 -4.5230 H 0 0 -0.6155 0.5118 -2.9170 H 0 0 -3.3924 -2.9026 -5.1528 H 0 0 -6.1631 -3.4488 -1.1417 H 0 0 -4.8995 -2.5495 -0.2684 H 0 0 -5.9796 -1.6969 -1.3975 H 0 0 -3.5233 -1.7748 2.9324 H 0 0 -1.6839 -4.4103 4.1494 H 0 0 1.5076 -4.8743 2.9739 H 0 0 4.1359 -0.3379 -3.7358 H 0 0 3.7288 2.9544 -1.7210 H 0 0 6.9270 1.0136 1.0616 H 0 0 1 2 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 54 1 0 6 7 1 0 6 8 1 0 6 53 1 0 8 9 1 0 8 10 1 0 8 52 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 58 1 0 14 59 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 51 1 0 19 20 1 0 19 21 1 0 19 50 1 0 21 22 1 0 21 23 1 0 21 49 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 36 1 0 27 28 2 0 28 29 1 0 28 40 1 0 29 30 1 0 30 35 1 0 30 31 2 0 31 32 1 0 31 60 1 0 32 33 2 0 32 39 1 0 33 34 1 0 33 61 1 0 34 35 2 0 34 38 1 0 35 36 1 0 36 37 2 0 38 62 1 0 39 63 1 0 40 45 1 0 40 41 2 0 41 42 1 0 41 64 1 0 42 43 2 0 42 47 1 0 43 44 1 0 43 46 1 0 44 45 2 0 44 65 1 0 45 66 1 0 46 67 1 0 47 48 1 0 48 68 1 0 48 69 1 0 48 70 1 0 49 71 1 0 50 72 1 0 51 73 1 0 52 74 1 0 53 75 1 0 54 76 1 0 M END > Phyto_00522 > Isorhamnetin 3-rutinoside $$$$ Phyto_00523 SciTegic07211614013D 56 59 0 0 0 0 999 V2000 -3.7013 2.0724 -2.4028 C 0 0 -3.3056 1.6269 -0.9936 C 0 0 -1.8769 1.0798 -1.0140 C 0 0 1 0 0 0 -1.8040 0.2940 -1.7658 H 0 0 -0.9053 2.2148 -1.3724 C 0 0 0.4456 1.6736 -1.3298 N 0 0 1.5351 2.5843 -1.7143 C 0 0 2.8038 1.8987 -1.1342 C 0 0 2.2778 1.0195 0.0169 C 0 0 1 0 0 0 0.7789 1.2872 0.0690 C 0 0 2 0 0 0 0.5667 2.1118 0.7494 H 0 0 -0.0665 0.0706 0.4196 C 0 0 -1.5417 0.4958 0.3578 C 0 0 2 0 0 0 -1.7314 1.2472 1.1243 H 0 0 -2.4158 -0.7049 0.6135 C 0 0 -3.2477 -0.7184 1.6707 C 0 0 -3.2994 0.3420 2.5012 O 0 0 -4.2199 0.2580 3.6211 C 0 0 -2.3615 -1.8185 -0.2587 C 0 0 -3.0672 -2.7879 -0.0522 O 0 0 -1.5271 -1.8050 -1.3190 O 0 0 -1.5242 -2.9625 -2.1570 C 0 0 2.5967 -0.4209 -0.1981 C 0 0 2.2608 -1.2977 -1.2065 C 0 0 2.7319 -2.6016 -1.0939 C 0 0 3.5017 -2.9970 -0.0195 C 0 0 3.8453 -2.1212 0.9988 C 0 0 3.3792 -0.8102 0.8985 C 0 0 3.5689 0.2585 1.7579 N 0 0 2.9549 1.3784 1.3160 C 0 0 2.9497 2.4629 1.8590 O 0 0 -3.6478 1.2211 -3.0814 H 0 0 -3.0188 2.8514 -2.7426 H 0 0 -4.7191 2.4621 -2.3882 H 0 0 -3.3590 2.4782 -0.3150 H 0 0 -3.9881 0.8479 -0.6538 H 0 0 -1.1233 2.5850 -2.3741 H 0 0 -1.0020 3.0255 -0.6501 H 0 0 1.6040 2.6638 -2.7992 H 0 0 1.3905 3.5668 -1.2649 H 0 0 3.4999 2.6463 -0.7541 H 0 0 3.2841 1.2825 -1.8943 H 0 0 0.1186 -0.7278 -0.2991 H 0 0 0.1786 -0.2727 1.4246 H 0 0 -3.8742 -1.5789 1.8540 H 0 0 -4.1625 1.1746 4.2081 H 0 0 -5.2357 0.1287 3.2476 H 0 0 -3.9524 -0.5925 4.2482 H 0 0 -0.8113 -2.8211 -2.9693 H 0 0 -1.2378 -3.8352 -1.5701 H 0 0 -2.5211 -3.1141 -2.5707 H 0 0 1.6588 -0.9862 -2.0473 H 0 0 2.4902 -3.3194 -1.8638 H 0 0 3.8474 -4.0191 0.0295 H 0 0 4.4486 -2.4409 1.8356 H 0 0 4.0821 0.2094 2.5796 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 2 35 1 0 2 36 1 0 3 4 1 0 3 13 1 0 3 5 1 0 5 6 1 0 5 37 1 0 5 38 1 0 6 10 1 0 6 7 1 0 7 8 1 0 7 39 1 0 7 40 1 0 8 9 1 0 8 41 1 0 8 42 1 0 9 30 1 0 9 10 1 0 9 23 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 43 1 0 12 44 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 45 1 0 17 18 1 0 18 46 1 0 18 47 1 0 18 48 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 49 1 0 22 50 1 0 22 51 1 0 23 28 1 0 23 24 2 0 24 25 1 0 24 52 1 0 25 26 2 0 25 53 1 0 26 27 1 0 26 54 1 0 27 28 2 0 27 55 1 0 28 29 1 0 29 30 1 0 29 56 1 0 30 31 2 0 M END > Phyto_00523 > Isorhynchophylline $$$$ Phyto_00524 SciTegic07211614013D 35 37 0 0 0 0 999 V2000 -6.3491 1.1708 1.0252 C 0 0 -5.9145 0.2995 -0.0207 O 0 0 -4.5753 0.1038 -0.1442 C 0 0 -4.0836 -0.7299 -1.1381 C 0 0 -2.7219 -0.9268 -1.2618 C 0 0 -1.8492 -0.2938 -0.3961 C 0 0 -2.3370 0.5331 0.5989 C 0 0 -3.6976 0.7378 0.7232 C 0 0 -0.3642 -0.5104 -0.5333 C 0 0 2 0 0 0 -0.1312 -0.7929 -1.5600 H 0 0 0.0807 -1.6295 0.4196 C 0 0 1.5834 -1.7802 0.2648 C 0 0 2.1175 -2.8701 0.2531 O 0 0 2.3569 -0.5410 0.1296 C 0 0 3.7562 -0.5549 0.2363 C 0 0 4.4626 0.6261 0.0913 C 0 0 3.7875 1.8148 -0.1560 C 0 0 2.4021 1.8355 -0.2576 C 0 0 1.6762 0.6667 -0.1138 C 0 0 0.3256 0.6946 -0.2020 O 0 0 4.4885 2.9674 -0.3003 O 0 0 4.4112 -1.7170 0.4803 O 0 0 -6.0209 0.7762 1.9868 H 0 0 -5.9210 2.1618 0.8739 H 0 0 -7.4369 1.2392 1.0127 H 0 0 -4.7649 -1.2242 -1.8148 H 0 0 -2.3387 -1.5754 -2.0356 H 0 0 -1.6536 1.0229 1.2766 H 0 0 -4.0779 1.3872 1.4978 H 0 0 -0.4153 -2.5628 0.1532 H 0 0 -0.1615 -1.3611 1.4479 H 0 0 5.5397 0.6237 0.1704 H 0 0 1.8906 2.7662 -0.4539 H 0 0 4.6302 3.4479 0.5268 H 0 0 4.6660 -2.1999 -0.3178 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 26 1 0 5 6 2 0 5 27 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 28 1 0 8 29 1 0 9 10 1 0 9 20 1 0 9 11 1 0 11 12 1 0 11 30 1 0 11 31 1 0 12 13 2 0 12 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 22 1 0 16 17 2 0 16 32 1 0 17 18 1 0 17 21 1 0 18 19 2 0 18 33 1 0 19 20 1 0 21 34 1 0 22 35 1 0 M END > Phyto_00524 > Isosakuranetin $$$$ Phyto_00525 SciTegic07211614013D 72 76 0 0 0 0 999 V2000 -2.9163 0.1694 -0.5737 C 0 0 -4.2277 -0.1944 -0.3623 C 0 0 -4.5276 -1.2732 0.4610 C 0 0 -3.5064 -1.9926 1.0701 C 0 0 -2.1920 -1.6389 0.8600 C 0 0 -1.8859 -0.5546 0.0327 C 0 0 -0.4797 -0.1718 -0.1948 C 0 0 -0.2132 0.8879 -1.0049 C 0 0 1.1298 1.2702 -1.2346 C 0 0 1.4055 2.2159 -1.9551 O 0 0 2.1818 0.4825 -0.5698 C 0 0 3.5372 0.7893 -0.7407 C 0 0 4.4946 0.0247 -0.0994 C 0 0 4.1121 -1.0435 0.7041 C 0 0 2.7714 -1.3489 0.8827 C 0 0 1.7975 -0.5945 0.2478 C 0 0 0.4881 -0.8822 0.4059 O 0 0 5.0602 -1.7913 1.3244 O 0 0 5.9562 0.3464 -0.2767 C 0 0 1 0 0 0 6.0805 1.0157 -1.1280 H 0 0 6.4866 1.0258 0.9885 C 0 0 1 0 0 0 6.3256 0.3745 1.8476 H 0 0 7.9855 1.2950 0.8240 C 0 0 2 0 0 0 8.1431 1.9866 -0.0036 H 0 0 8.7013 -0.0271 0.5304 C 0 0 1 0 0 0 8.5851 -0.7006 1.3795 H 0 0 8.0853 -0.6658 -0.7171 C 0 0 2 0 0 0 8.2377 -0.0099 -1.5743 H 0 0 6.6850 -0.8606 -0.5089 O 0 0 8.7545 -2.0159 -0.9825 C 0 0 8.2629 -2.5581 -2.2098 O 0 0 10.0900 0.2219 0.3033 O 0 0 8.5044 1.8622 2.0286 O 0 0 5.7988 2.2619 1.1910 O 0 0 3.9087 1.8287 -1.5303 O 0 0 -5.8218 -1.6255 0.6704 O 0 0 -6.8215 -0.8435 0.0137 C 0 0 1 0 0 0 -6.6223 -0.8244 -1.0577 H 0 0 -8.1997 -1.4606 0.2659 C 0 0 1 0 0 0 -8.3825 -1.5174 1.3390 H 0 0 -9.2708 -0.5838 -0.3899 C 0 0 2 0 0 0 -9.1192 -0.5669 -1.4692 H 0 0 -9.1605 0.8396 0.1653 C 0 0 1 0 0 0 -9.3630 0.8305 1.2363 H 0 0 -7.7452 1.3676 -0.0832 C 0 0 2 0 0 0 -7.5582 1.4159 -1.1559 H 0 0 -6.7967 0.4899 0.5269 O 0 0 -7.6089 2.7663 0.5219 C 0 0 -6.3276 3.3056 0.1911 O 0 0 -10.1075 1.6836 -0.4926 O 0 0 -10.5660 -1.1120 -0.0973 O 0 0 -8.2457 -2.7730 -0.2977 O 0 0 -2.6843 1.0106 -1.2100 H 0 0 -5.0244 0.3617 -0.8340 H 0 0 -3.7438 -2.8304 1.7088 H 0 0 -1.3991 -2.1982 1.3340 H 0 0 -1.0209 1.4340 -1.4694 H 0 0 2.4861 -2.1783 1.5128 H 0 0 5.3017 -1.4697 2.2038 H 0 0 8.5270 -2.7009 -0.1657 H 0 0 9.8336 -1.8791 -1.0521 H 0 0 8.6448 -3.4156 -2.4418 H 0 0 10.5449 0.6269 1.0544 H 0 0 9.4520 2.0523 1.9975 H 0 0 6.0883 2.7494 1.9743 H 0 0 4.0507 1.5883 -2.4561 H 0 0 -8.3896 3.4130 0.1216 H 0 0 -7.7084 2.7046 1.6056 H 0 0 -6.1715 4.1927 0.5429 H 0 0 -11.0271 1.4076 -0.3773 H 0 0 -10.7058 -2.0125 -0.4208 H 0 0 -7.5897 -3.3816 0.0688 H 0 0 1 6 1 0 1 2 2 0 1 53 1 0 2 3 1 0 2 54 1 0 3 4 2 0 3 36 1 0 4 5 1 0 4 55 1 0 5 6 2 0 5 56 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 57 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 35 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 58 1 0 16 17 1 0 18 59 1 0 19 20 1 0 19 29 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 34 1 0 23 24 1 0 23 25 1 0 23 33 1 0 25 26 1 0 25 27 1 0 25 32 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 1 0 30 60 1 0 30 61 1 0 31 62 1 0 32 63 1 0 33 64 1 0 34 65 1 0 35 66 1 0 36 37 1 0 37 38 1 0 37 47 1 0 37 39 1 0 39 40 1 0 39 41 1 0 39 52 1 0 41 42 1 0 41 43 1 0 41 51 1 0 43 44 1 0 43 45 1 0 43 50 1 0 45 46 1 0 45 47 1 0 45 48 1 0 48 49 1 0 48 67 1 0 48 68 1 0 49 69 1 0 50 70 1 0 51 71 1 0 52 72 1 0 M END > Phyto_00525 > Isosaponarin $$$$ Phyto_00526 SciTegic07211614013D 68 72 0 0 0 0 999 V2000 -5.6429 -0.8451 1.6440 C 0 0 -6.3692 -1.2086 0.3463 C 0 0 1 0 0 0 -7.4403 -1.0502 0.4717 H 0 0 -5.8494 -0.3188 -0.7870 C 0 0 1 0 0 0 -6.0834 0.7233 -0.5690 H 0 0 -4.3318 -0.4918 -0.9021 C 0 0 2 0 0 0 -4.1020 -1.5231 -1.1697 H 0 0 -3.6842 -0.1560 0.4438 C 0 0 1 0 0 0 -3.8801 0.8873 0.6915 H 0 0 -4.2342 -0.9982 1.4589 O 0 0 -2.1966 -0.3807 0.3558 C 0 0 -1.6921 -1.6679 0.3620 C 0 0 -0.3081 -1.8666 0.2802 C 0 0 0.5609 -0.7655 0.1926 C 0 0 0.0362 0.5177 0.1879 C 0 0 -1.3342 0.7073 0.2744 C 0 0 -1.8397 1.9672 0.2747 O 0 0 0.9567 1.7073 0.0949 C 0 0 1 0 0 0 1.9789 1.3933 0.3060 H 0 0 0.8853 2.2993 -1.3151 C 0 0 1 0 0 0 -0.1442 2.5763 -1.5422 H 0 0 1.7771 3.5428 -1.3841 C 0 0 2 0 0 0 2.8141 3.2582 -1.2059 H 0 0 1.3279 4.5399 -0.3115 C 0 0 1 0 0 0 0.3078 4.8630 -0.5189 H 0 0 1.3822 3.8613 1.0597 C 0 0 2 0 0 0 2.4100 3.5755 1.2834 H 0 0 0.5557 2.6956 1.0459 O 0 0 0.8778 4.8318 2.1296 C 0 0 1.0359 4.2411 3.4212 O 0 0 2.1985 5.6731 -0.3183 O 0 0 1.6597 4.1443 -2.6750 O 0 0 1.3409 1.3318 -2.2630 O 0 0 1.8933 -0.9677 0.1147 O 0 0 2.4334 -2.1967 0.1175 C 0 0 1.6799 -3.3262 0.1986 C 0 0 0.2714 -3.2205 0.2841 C 0 0 -0.4355 -4.2125 0.3586 O 0 0 3.9000 -2.3272 0.0296 C 0 0 4.4927 -3.5931 0.0359 C 0 0 5.8621 -3.7105 -0.0521 C 0 0 6.6552 -2.5724 -0.1356 C 0 0 6.0705 -1.3116 -0.1364 C 0 0 4.7015 -1.1852 -0.0545 C 0 0 8.0050 -2.6925 -0.2170 O 0 0 -2.5315 -2.7309 0.4470 O 0 0 -3.8258 0.3879 -1.9082 O 0 0 -6.4687 -0.7006 -2.0169 O 0 0 -6.1219 -2.5797 0.0286 O 0 0 -5.9780 -1.5041 2.4450 H 0 0 -5.8646 0.1891 1.9073 H 0 0 -2.0450 2.3089 -0.6063 H 0 0 1.4518 5.7571 2.0805 H 0 0 -0.1762 5.0485 1.9557 H 0 0 0.7359 4.8019 4.1496 H 0 0 2.2177 6.1492 -1.1598 H 0 0 2.1989 4.9388 -2.7893 H 0 0 1.3227 1.6400 -3.1793 H 0 0 2.1532 -4.2970 0.1975 H 0 0 3.8773 -4.4780 0.1052 H 0 0 6.3206 -4.6884 -0.0518 H 0 0 6.6906 -0.4297 -0.2011 H 0 0 4.2480 -0.2050 -0.0549 H 0 0 8.4516 -2.7010 0.6407 H 0 0 -2.7190 -3.0125 1.3529 H 0 0 -4.1939 0.2316 -2.7886 H 0 0 -7.4325 -0.6224 -2.0128 H 0 0 -6.4217 -3.2008 0.7064 H 0 0 1 10 1 0 1 2 1 0 1 50 1 0 1 51 1 0 2 3 1 0 2 4 1 0 2 49 1 0 4 5 1 0 4 6 1 0 4 48 1 0 6 7 1 0 6 8 1 0 6 47 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 46 1 0 13 37 1 0 13 14 2 0 14 15 1 0 14 34 1 0 15 16 2 0 15 18 1 0 16 17 1 0 17 52 1 0 18 19 1 0 18 28 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 33 1 0 22 23 1 0 22 24 1 0 22 32 1 0 24 25 1 0 24 26 1 0 24 31 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 29 53 1 0 29 54 1 0 30 55 1 0 31 56 1 0 32 57 1 0 33 58 1 0 34 35 1 0 35 36 2 0 35 39 1 0 36 37 1 0 36 59 1 0 37 38 2 0 39 44 1 0 39 40 2 0 40 41 1 0 40 60 1 0 41 42 2 0 41 61 1 0 42 43 1 0 42 45 1 0 43 44 2 0 43 62 1 0 44 63 1 0 45 64 1 0 46 65 1 0 47 66 1 0 48 67 1 0 49 68 1 0 M END > Phyto_00526 > Isoschaftoside $$$$ Phyto_00527 SciTegic07211614013D 57 61 0 0 0 0 999 V2000 7.8756 -1.1009 -2.2882 C 0 0 8.1692 -0.9359 -0.8995 O 0 0 7.1178 -0.6992 -0.0700 C 0 0 7.3308 -0.5286 1.2945 C 0 0 8.5908 -0.5982 1.8015 O 0 0 6.2563 -0.2871 2.1355 C 0 0 4.9762 -0.2162 1.6184 C 0 0 4.7646 -0.3858 0.2628 C 0 0 3.3671 -0.3075 -0.2956 C 0 0 2 0 0 0 3.3068 -0.8832 -1.2192 H 0 0 3.0021 1.1570 -0.5738 C 0 0 1 0 0 0 3.0561 1.7313 0.3510 H 0 0 3.9699 1.7442 -1.6031 C 0 0 3.6809 3.1309 -1.7917 O 0 0 1.6669 1.1962 -1.0893 O 0 0 0.7356 0.4515 -0.4330 C 0 0 1.1194 -0.5615 0.4375 C 0 0 0.1534 -1.3117 1.0916 C 0 0 -1.1869 -1.0470 0.8838 C 0 0 -1.5689 -0.0417 0.0149 C 0 0 -3.0316 0.2404 -0.2126 C 0 0 2 0 0 0 -3.1646 0.7103 -1.1871 H 0 0 -3.5488 1.1817 0.8851 C 0 0 1 0 0 0 -3.4085 0.7232 1.8639 H 0 0 -2.8522 2.4281 0.8275 O 0 0 -5.0281 1.4037 0.6253 C 0 0 -5.8018 0.2335 0.1963 C 0 0 -7.2047 0.2713 0.1746 C 0 0 -7.8639 1.3915 0.5614 O 0 0 -7.9101 -0.8428 -0.2449 C 0 0 -7.2309 -1.9888 -0.6387 C 0 0 -7.9306 -3.0756 -1.0509 O 0 0 -5.8425 -2.0334 -0.6154 C 0 0 -5.1176 -0.9318 -0.1975 C 0 0 -3.7651 -0.9834 -0.1698 O 0 0 -5.5439 2.4935 0.7650 O 0 0 -0.6115 0.7086 -0.6410 C 0 0 2.4357 -0.8277 0.6594 O 0 0 5.8315 -0.6326 -0.5810 C 0 0 7.2027 -1.9484 -2.4191 H 0 0 7.3998 -0.1971 -2.6689 H 0 0 8.8002 -1.2831 -2.8359 H 0 0 8.8572 -1.4874 2.0724 H 0 0 6.4189 -0.1547 3.1949 H 0 0 4.1396 -0.0283 2.2750 H 0 0 4.9933 1.6318 -1.2450 H 0 0 3.8565 1.2173 -2.5505 H 0 0 4.2573 3.5691 -2.4327 H 0 0 0.4491 -2.1006 1.7673 H 0 0 -1.9374 -1.6290 1.3980 H 0 0 -3.1568 3.0792 1.4743 H 0 0 -8.0342 2.0156 -0.1573 H 0 0 -8.9897 -0.8214 -0.2658 H 0 0 -8.1095 -3.0911 -2.0011 H 0 0 -5.3275 -2.9311 -0.9241 H 0 0 -0.9124 1.4961 -1.3160 H 0 0 5.6630 -0.7694 -1.6389 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 3 39 1 0 3 4 2 0 4 5 1 0 4 6 1 0 5 43 1 0 6 7 2 0 6 44 1 0 7 8 1 0 7 45 1 0 8 9 1 0 8 39 2 0 9 10 1 0 9 38 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 15 1 0 13 14 1 0 13 46 1 0 13 47 1 0 14 48 1 0 15 16 1 0 16 37 1 0 16 17 2 0 17 18 1 0 17 38 1 0 18 19 2 0 18 49 1 0 19 20 1 0 19 50 1 0 20 21 1 0 20 37 2 0 21 22 1 0 21 35 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 25 51 1 0 26 27 1 0 26 36 2 0 27 34 1 0 27 28 2 0 28 29 1 0 28 30 1 0 29 52 1 0 30 31 2 0 30 53 1 0 31 32 1 0 31 33 1 0 32 54 1 0 33 34 2 0 33 55 1 0 34 35 1 0 37 56 1 0 39 57 1 0 M END > Phyto_00527 > Isosilybin A $$$$ Phyto_00528 SciTegic07211614013D 57 61 0 0 0 0 999 V2000 7.9101 1.8907 1.4070 C 0 0 8.1826 0.5542 0.9808 O 0 0 7.1206 -0.1945 0.5794 C 0 0 7.3130 -1.5045 0.1512 C 0 0 8.5635 -2.0388 0.1332 O 0 0 6.2278 -2.2631 -0.2571 C 0 0 4.9567 -1.7201 -0.2332 C 0 0 4.7662 -0.4168 0.1869 C 0 0 3.3792 0.1721 0.2051 C 0 0 1 0 0 0 3.3505 1.0257 0.8823 H 0 0 2.9887 0.6206 -1.2097 C 0 0 2 0 0 0 3.0111 -0.2343 -1.8856 H 0 0 3.9649 1.6921 -1.6992 C 0 0 3.6505 2.0423 -3.0485 O 0 0 1.6639 1.1613 -1.1590 O 0 0 0.7354 0.4423 -0.4710 C 0 0 1.1228 -0.5439 0.4283 C 0 0 0.1598 -1.2609 1.1228 C 0 0 -1.1811 -0.9925 0.9234 C 0 0 -1.5667 -0.0165 0.0233 C 0 0 -3.0301 0.2680 -0.1967 C 0 0 2 0 0 0 -3.1717 0.7011 -1.1869 H 0 0 -3.5263 1.2549 0.8701 C 0 0 1 0 0 0 -3.3755 0.8351 1.8646 H 0 0 -2.8220 2.4928 0.7529 O 0 0 -5.0074 1.4773 0.6220 C 0 0 -5.7950 0.2971 0.2494 C 0 0 -7.1978 0.3435 0.2476 C 0 0 -7.8441 1.4810 0.6044 O 0 0 -7.9163 -0.7784 -0.1265 C 0 0 -7.2504 -1.9440 -0.4839 C 0 0 -7.9631 -3.0400 -0.8467 O 0 0 -5.8621 -1.9974 -0.4790 C 0 0 -5.1242 -0.8863 -0.1118 C 0 0 -3.7719 -0.9476 -0.0975 O 0 0 -5.5141 2.5753 0.7268 O 0 0 -0.6122 0.7024 -0.6710 C 0 0 2.4396 -0.8184 0.6365 O 0 0 5.8446 0.3455 0.5956 C 0 0 8.8413 2.3758 1.6995 H 0 0 7.4522 2.4467 0.5888 H 0 0 7.2288 1.8690 2.2576 H 0 0 8.8145 -2.4803 0.9561 H 0 0 6.3744 -3.2800 -0.5900 H 0 0 4.1111 -2.3139 -0.5476 H 0 0 3.8824 2.5754 -1.0659 H 0 0 4.9828 1.3050 -1.6521 H 0 0 4.2306 2.7184 -3.4248 H 0 0 0.4583 -2.0266 1.8235 H 0 0 -1.9291 -1.5488 1.4686 H 0 0 -3.1131 3.1715 1.3771 H 0 0 -8.0215 2.0805 -0.1333 H 0 0 -8.9958 -0.7490 -0.1366 H 0 0 -8.1830 -3.6275 -0.1109 H 0 0 -5.3574 -2.9089 -0.7632 H 0 0 -0.9160 1.4674 -1.3702 H 0 0 5.6926 1.3621 0.9271 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 3 39 1 0 3 4 2 0 4 5 1 0 4 6 1 0 5 43 1 0 6 7 2 0 6 44 1 0 7 8 1 0 7 45 1 0 8 9 1 0 8 39 2 0 9 10 1 0 9 38 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 15 1 0 13 14 1 0 13 46 1 0 13 47 1 0 14 48 1 0 15 16 1 0 16 37 1 0 16 17 2 0 17 18 1 0 17 38 1 0 18 19 2 0 18 49 1 0 19 20 1 0 19 50 1 0 20 21 1 0 20 37 2 0 21 22 1 0 21 35 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 25 51 1 0 26 27 1 0 26 36 2 0 27 34 1 0 27 28 2 0 28 29 1 0 28 30 1 0 29 52 1 0 30 31 2 0 30 53 1 0 31 32 1 0 31 33 1 0 32 54 1 0 33 34 2 0 33 55 1 0 34 35 1 0 37 56 1 0 39 57 1 0 M END > Phyto_00528 > Isosilybin B $$$$ Phyto_00529 SciTegic07211614013D 53 56 0 0 0 0 999 V2000 5.1372 -0.1133 -0.8282 C 0 0 3.6711 -0.1592 -0.3919 C 0 0 2 0 0 0 3.1851 -1.5911 -0.1147 C 0 0 1.7931 -1.5379 0.5307 C 0 0 0.8594 -0.7406 -0.3846 C 0 0 1 0 0 0 0.8710 -1.2414 -1.3789 H 0 0 -0.5840 -0.7748 0.1140 C 0 0 2 0 0 0 -1.1060 -2.2121 -0.0494 C 0 0 -2.5790 -2.2711 0.3462 C 0 0 -3.4041 -1.3934 -0.5871 C 0 0 -2.9171 0.0559 -0.5876 C 0 0 1 0 0 0 -1.4186 0.1534 -0.7597 C 0 0 1 0 0 0 -1.2021 -0.1521 -1.8157 H 0 0 -0.8991 1.5856 -0.6314 C 0 0 0.4994 1.6272 -1.2629 C 0 0 1.4317 0.6562 -0.5756 C 0 0 2 0 0 0 2.7135 0.4602 -1.4455 C 0 0 2.0072 1.2319 0.7243 C 0 0 3.4101 0.6652 0.8616 C 0 0 4.1681 0.8342 1.7850 O 0 0 -3.5880 0.7387 -1.8059 C 0 0 -3.4141 0.7654 0.6424 C 0 0 -2.6334 1.3328 1.3694 O 0 0 -4.7247 0.7682 0.9322 O 0 0 -0.6531 -0.4042 1.5910 C 0 0 5.2603 -0.6833 -1.7492 H 0 0 5.4332 0.9217 -0.9992 H 0 0 5.7625 -0.5457 -0.0471 H 0 0 3.8749 -2.0888 0.5638 H 0 0 3.1218 -2.1438 -1.0505 H 0 0 1.8833 -1.0650 1.5036 H 0 0 1.4224 -2.5544 0.6457 H 0 0 -0.5280 -2.8771 0.5906 H 0 0 -0.9925 -2.5146 -1.0897 H 0 0 -2.7220 -1.9753 1.3802 H 0 0 -2.9233 -3.3110 0.2455 H 0 0 -4.4519 -1.4146 -0.2703 H 0 0 -3.3463 -1.7897 -1.6053 H 0 0 -0.8355 1.8984 0.4054 H 0 0 -1.5429 2.2786 -1.1740 H 0 0 0.4199 1.3654 -2.3181 H 0 0 0.8991 2.6372 -1.1721 H 0 0 3.0815 1.4188 -1.8059 H 0 0 2.5194 -0.2288 -2.2648 H 0 0 2.0719 2.3255 0.6386 H 0 0 1.4157 0.9831 1.5934 H 0 0 -3.2817 0.2316 -2.7209 H 0 0 -4.6717 0.6807 -1.7038 H 0 0 -3.2827 1.7841 -1.8503 H 0 0 -4.9963 1.2373 1.7330 H 0 0 -1.6868 -0.4617 1.9320 H 0 0 -0.0410 -1.0970 2.1684 H 0 0 -0.2810 0.6110 1.7286 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 17 1 0 2 19 1 0 2 3 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 16 1 0 5 7 1 0 7 12 1 0 7 8 1 0 7 25 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 39 1 0 14 40 1 0 15 16 1 0 15 41 1 0 15 42 1 0 16 17 1 0 16 18 1 0 17 43 1 0 17 44 1 0 18 19 1 0 18 45 1 0 18 46 1 0 19 20 2 0 21 47 1 0 21 48 1 0 21 49 1 0 22 23 2 0 22 24 1 0 24 50 1 0 25 51 1 0 25 52 1 0 25 53 1 0 M END > Phyto_00529 > Isosteviol $$$$ Phyto_00530 SciTegic07211614013D 80 83 0 0 0 0 999 V2000 -6.0936 -2.4076 2.6445 C 0 0 -6.1503 -1.6924 1.2932 C 0 0 1 0 0 0 -5.3825 -2.0983 0.6346 H 0 0 -7.5287 -1.9034 0.6613 C 0 0 1 0 0 0 -8.3005 -1.5352 1.3372 H 0 0 -7.5981 -1.1351 -0.6621 C 0 0 2 0 0 0 -6.8601 -1.5371 -1.3562 H 0 0 -7.3002 0.3439 -0.3973 C 0 0 2 0 0 0 -7.2931 0.8887 -1.3413 H 0 0 -5.9307 0.4681 0.2755 C 0 0 1 0 0 0 -5.7320 1.5150 0.5049 H 0 0 -5.9243 -0.2943 1.4841 O 0 0 -4.9203 -0.0267 -0.6055 O 0 0 -3.5882 0.1473 -0.1183 C 0 0 1 0 0 0 -3.5923 0.1217 0.9714 H 0 0 -2.6958 -0.9765 -0.6540 C 0 0 1 0 0 0 -2.7322 -0.9839 -1.7434 H 0 0 -1.2559 -0.7383 -0.1918 C 0 0 2 0 0 0 -1.2132 -0.7724 0.8968 H 0 0 -0.8171 0.5437 -0.6460 O 0 0 -1.5855 1.6367 -0.1389 C 0 0 2 0 0 0 -1.5469 1.6337 0.9504 H 0 0 -3.0386 1.4939 -0.5990 C 0 0 2 0 0 0 -3.0821 1.5375 -1.6872 H 0 0 -3.8211 2.5539 -0.0457 O 0 0 -1.0483 2.8659 -0.6315 O 0 0 0.2721 3.1513 -0.1654 C 0 0 0.7435 4.4831 -0.7528 C 0 0 2.1359 4.7841 -0.2613 C 0 0 3.2314 4.3434 -0.9802 C 0 0 4.5123 4.6193 -0.5297 C 0 0 4.6926 5.3402 0.6468 C 0 0 3.5903 5.7790 1.3626 C 0 0 2.3150 5.5052 0.9046 C 0 0 5.9478 5.6139 1.0928 O 0 0 5.5910 4.1861 -1.2356 O 0 0 -0.3474 -1.8237 -0.7726 C 0 0 0.9736 -1.6693 -0.2498 O 0 0 1.9041 -2.5537 -0.6653 C 0 0 1.6008 -3.4320 -1.4504 O 0 0 3.2353 -2.4594 -0.1868 C 0 0 4.1670 -3.3449 -0.6028 C 0 0 5.5469 -3.2471 -0.1068 C 0 0 6.5139 -4.1636 -0.5365 C 0 0 7.8088 -4.0662 -0.0672 C 0 0 8.1510 -3.0571 0.8323 C 0 0 7.1925 -2.1471 1.2588 C 0 0 5.8995 -2.2338 0.7922 C 0 0 9.4255 -2.9636 1.2923 O 0 0 8.7510 -4.9545 -0.4828 O 0 0 -3.1567 -2.2326 -0.1523 O 0 0 -8.3049 0.8885 0.4607 O 0 0 -8.9058 -1.2664 -1.2230 O 0 0 -7.7334 -3.2963 0.4161 O 0 0 -6.2670 -3.4739 2.4989 H 0 0 -5.1122 -2.2573 3.0943 H 0 0 -6.8612 -2.0013 3.3032 H 0 0 -3.5257 3.4375 -0.3050 H 0 0 0.9481 2.3560 -0.4796 H 0 0 0.2674 3.2154 0.9227 H 0 0 0.7482 4.4189 -1.8409 H 0 0 0.0675 5.2783 -0.4386 H 0 0 3.0887 3.7843 -1.8932 H 0 0 3.7274 6.3390 2.2758 H 0 0 1.4567 5.8518 1.4609 H 0 0 6.3106 6.4463 0.7603 H 0 0 5.9032 4.8138 -1.9015 H 0 0 -0.7338 -2.8056 -0.4992 H 0 0 -0.3213 -1.7330 -1.8585 H 0 0 3.5046 -1.6796 0.5102 H 0 0 3.8977 -4.1246 -1.2998 H 0 0 6.2477 -4.9449 -1.2329 H 0 0 7.4625 -1.3674 1.9556 H 0 0 5.1572 -1.5222 1.1224 H 0 0 9.9990 -2.4043 0.7507 H 0 0 9.2279 -4.6790 -1.2776 H 0 0 -2.6336 -2.9902 -0.4481 H 0 0 -8.1759 1.8228 0.6738 H 0 0 -9.0232 -0.7980 -2.0608 H 0 0 -7.7024 -3.8445 1.2121 H 0 0 1 2 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 54 1 0 6 7 1 0 6 8 1 0 6 53 1 0 8 9 1 0 8 10 1 0 8 52 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 23 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 51 1 0 18 19 1 0 18 20 1 0 18 37 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 26 1 0 23 24 1 0 23 25 1 0 25 58 1 0 26 27 1 0 27 28 1 0 27 59 1 0 27 60 1 0 28 29 1 0 28 61 1 0 28 62 1 0 29 34 1 0 29 30 2 0 30 31 1 0 30 63 1 0 31 32 2 0 31 36 1 0 32 33 1 0 32 35 1 0 33 34 2 0 33 64 1 0 34 65 1 0 35 66 1 0 36 67 1 0 37 38 1 0 37 68 1 0 37 69 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 41 70 1 0 42 43 1 0 42 71 1 0 43 48 1 0 43 44 2 0 44 45 1 0 44 72 1 0 45 46 2 0 45 50 1 0 46 47 1 0 46 49 1 0 47 48 2 0 47 73 1 0 48 74 1 0 49 75 1 0 50 76 1 0 51 77 1 0 52 78 1 0 53 79 1 0 54 80 1 0 M END > Phyto_00530 > Isoverbascoside $$$$ Phyto_00531 SciTegic07211614013D 51 54 0 0 0 0 999 V2000 -5.3923 -1.2568 0.7088 C 0 0 -6.7270 -1.5484 0.8827 C 0 0 -7.6988 -0.6991 0.3672 C 0 0 -7.3288 0.4444 -0.3306 C 0 0 -5.9963 0.7466 -0.5042 C 0 0 -5.0156 -0.1047 0.0126 C 0 0 -3.5873 0.2119 -0.1757 C 0 0 -3.2518 1.3372 -0.8623 C 0 0 -1.8867 1.6604 -1.0477 C 0 0 -1.5496 2.6643 -1.6543 O 0 0 -0.8887 0.7346 -0.4859 C 0 0 0.4841 0.9717 -0.6274 C 0 0 1.3891 0.0774 -0.0855 C 0 0 0.9372 -1.0480 0.5944 C 0 0 -0.4207 -1.2887 0.7386 C 0 0 -1.3428 -0.4041 0.2020 C 0 0 -2.6682 -0.6244 0.3324 O 0 0 1.8342 -1.9195 1.1225 O 0 0 2.8686 0.3232 -0.2327 C 0 0 1 0 0 0 3.0371 1.0788 -1.0000 H 0 0 3.4399 0.8129 1.1006 C 0 0 1 0 0 0 3.2360 0.0756 1.8771 H 0 0 4.9533 1.0027 0.9597 C 0 0 2 0 0 0 5.1565 1.7756 0.2184 H 0 0 5.5827 -0.3187 0.5079 C 0 0 1 0 0 0 5.4220 -1.0789 1.2725 H 0 0 4.9286 -0.7648 -0.8024 C 0 0 2 0 0 0 5.1242 -0.0233 -1.5771 H 0 0 3.5184 -0.8924 -0.6100 O 0 0 5.5096 -2.1143 -1.2291 C 0 0 4.9848 -2.4758 -2.5082 O 0 0 6.9849 -0.1345 0.3033 O 0 0 5.5059 1.3893 2.2196 O 0 0 2.8331 2.0582 1.4515 O 0 0 0.9231 2.0711 -1.2910 O 0 0 -9.0134 -0.9903 0.5409 O 0 0 -4.6377 -1.9171 1.1101 H 0 0 -7.0189 -2.4385 1.4202 H 0 0 -8.0872 1.0994 -0.7334 H 0 0 -5.7097 1.6380 -1.0425 H 0 0 -4.0220 1.9819 -1.2592 H 0 0 -0.7599 -2.1663 1.2688 H 0 0 2.0930 -1.7149 2.0315 H 0 0 6.5953 -2.0397 -1.2897 H 0 0 5.2380 -2.8747 -0.4969 H 0 0 5.3109 -3.3228 -2.8420 H 0 0 7.4639 0.1489 1.0940 H 0 0 6.4639 1.5204 2.2053 H 0 0 3.1488 2.4278 2.2874 H 0 0 1.0493 2.8465 -0.7272 H 0 0 -9.3956 -0.6174 1.3471 H 0 0 1 6 1 0 1 2 2 0 1 37 1 0 2 3 1 0 2 38 1 0 3 4 2 0 3 36 1 0 4 5 1 0 4 39 1 0 5 6 2 0 5 40 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 41 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 35 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 42 1 0 16 17 1 0 18 43 1 0 19 20 1 0 19 29 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 34 1 0 23 24 1 0 23 25 1 0 23 33 1 0 25 26 1 0 25 27 1 0 25 32 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 1 0 30 44 1 0 30 45 1 0 31 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 M END > Phyto_00531 > Isovitexin $$$$ Phyto_00532 SciTegic07211614013D 48 50 0 0 0 0 999 V2000 -2.7076 4.4531 0.7410 C 0 0 -1.8489 3.9938 -0.4091 C 0 0 -1.7477 4.8337 -1.6562 C 0 0 -1.1904 2.8645 -0.3247 C 0 0 -1.2917 2.0246 0.9224 C 0 0 -1.7314 0.6307 0.5551 C 0 0 -3.0844 0.3199 0.5142 C 0 0 -4.0019 1.2756 0.8065 O 0 0 -3.5082 -0.9585 0.1719 C 0 0 -2.5797 -1.9413 -0.1206 C 0 0 -2.9891 -3.1907 -0.4529 O 0 0 -4.3982 -3.4269 -0.4763 C 0 0 -1.2105 -1.6341 -0.0764 C 0 0 -0.7858 -0.3353 0.2591 C 0 0 0.5313 -0.0235 0.2888 O 0 0 1.4805 -1.0753 0.4626 C 0 0 2 0 0 0 1.3807 -1.4934 1.4643 H 0 0 2.8738 -0.5304 0.2815 C 0 0 3.1093 0.4677 -0.6458 C 0 0 4.3846 0.9729 -0.8097 C 0 0 5.4315 0.4700 -0.0509 C 0 0 6.6878 0.9617 -0.2139 O 0 0 5.1935 -0.5355 0.8749 C 0 0 3.9154 -1.0333 1.0390 C 0 0 1.2199 -2.1727 -0.5796 C 0 0 -0.2035 -2.6587 -0.3736 C 0 0 -0.4936 -3.8348 -0.4512 O 0 0 -2.0892 4.5746 1.6303 H 0 0 -3.1730 5.4060 0.4891 H 0 0 -3.4818 3.7108 0.9355 H 0 0 -2.5273 4.5375 -2.3580 H 0 0 -1.8723 5.8851 -1.3972 H 0 0 -0.7702 4.6860 -2.1153 H 0 0 -0.5750 2.5353 -1.1489 H 0 0 -2.0200 2.4683 1.6012 H 0 0 -0.3185 1.9815 1.4115 H 0 0 -4.2959 1.7862 0.0398 H 0 0 -4.5635 -1.1859 0.1374 H 0 0 -4.8660 -2.7624 -1.2028 H 0 0 -4.8152 -3.2354 0.5124 H 0 0 -4.5883 -4.4630 -0.7564 H 0 0 2.2949 0.8556 -1.2397 H 0 0 4.5673 1.7556 -1.5311 H 0 0 7.2092 0.4953 -0.8815 H 0 0 6.0067 -0.9284 1.4671 H 0 0 3.7296 -1.8158 1.7599 H 0 0 1.3310 -1.7644 -1.5841 H 0 0 1.9183 -2.9967 -0.4335 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 4 2 0 3 31 1 0 3 32 1 0 3 33 1 0 4 5 1 0 4 34 1 0 5 6 1 0 5 35 1 0 5 36 1 0 6 14 1 0 6 7 2 0 7 8 1 0 7 9 1 0 8 37 1 0 9 10 2 0 9 38 1 0 10 11 1 0 10 13 1 0 11 12 1 0 12 39 1 0 12 40 1 0 12 41 1 0 13 26 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 25 1 0 18 24 1 0 18 19 2 0 19 20 1 0 19 42 1 0 20 21 2 0 20 43 1 0 21 22 1 0 21 23 1 0 22 44 1 0 23 24 2 0 23 45 1 0 24 46 1 0 25 26 1 0 25 47 1 0 25 48 1 0 26 27 2 0 M END > Phyto_00532 > Isoxanthohumol $$$$ Phyto_00533 SciTegic07211614013D 38 40 0 0 0 0 999 V2000 4.1227 3.0854 -0.0028 C 0 0 4.9568 1.9257 -0.0388 O 0 0 4.3339 0.7168 -0.0368 C 0 0 5.0872 -0.4554 -0.0707 C 0 0 4.4548 -1.6911 -0.0697 C 0 0 3.0791 -1.7647 -0.0342 C 0 0 2.3175 -0.5934 0.0004 C 0 0 2.9543 0.6507 -0.0010 C 0 0 0.8448 -0.6701 0.0390 C 0 0 0.2532 -1.8951 0.0339 C 0 0 -1.1578 -1.9886 0.0757 C 0 0 -1.7217 -3.0710 0.0769 O 0 0 -1.9200 -0.7288 0.1115 C 0 0 -3.3192 -0.7275 0.1482 C 0 0 -3.9995 0.4794 0.1810 C 0 0 -3.2923 1.6800 0.1770 C 0 0 -1.9068 1.6827 0.1413 C 0 0 -1.2103 0.4849 0.1081 C 0 0 0.1398 0.4717 0.0722 O 0 0 -3.9670 2.8586 0.2089 O 0 0 -5.3605 0.4920 0.2169 O 0 0 -6.0423 0.5134 -1.0388 C 0 0 -4.0048 -1.9001 0.1520 O 0 0 6.4436 -0.3884 -0.1054 O 0 0 4.7445 3.9806 -0.0085 H 0 0 3.4700 3.0908 -0.8758 H 0 0 3.5171 3.0695 0.9034 H 0 0 5.0422 -2.5970 -0.0965 H 0 0 2.5896 -2.7274 -0.0335 H 0 0 2.3693 1.5582 0.0212 H 0 0 0.8567 -2.7902 0.0025 H 0 0 -1.3692 2.6194 0.1388 H 0 0 -4.1852 3.2106 -0.6649 H 0 0 -5.7556 1.4073 -1.5927 H 0 0 -5.7727 -0.3725 -1.6138 H 0 0 -7.1188 0.5217 -0.8676 H 0 0 -4.2268 -2.2288 -0.7299 H 0 0 6.8132 -0.3580 -0.9984 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 6 2 0 5 28 1 0 6 7 1 0 6 29 1 0 7 8 2 0 7 9 1 0 8 30 1 0 9 19 1 0 9 10 2 0 10 11 1 0 10 31 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 23 1 0 15 16 2 0 15 21 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 32 1 0 18 19 1 0 20 33 1 0 21 22 1 0 22 34 1 0 22 35 1 0 22 36 1 0 23 37 1 0 24 38 1 0 M END > Phyto_00533 > Jaceosidin $$$$ Phyto_00534 SciTegic07211614013D 45 48 0 0 0 0 999 V2000 -6.2947 1.9772 -0.1203 C 0 0 -5.6046 0.7382 0.0549 O 0 0 -4.2452 0.7800 0.0328 C 0 0 -3.5237 -0.3872 0.1965 C 0 0 -2.1178 -0.3375 0.1736 C 0 0 -1.3325 -1.4843 0.3487 C 0 0 -0.0179 -1.4136 0.3289 N 0 3 0.6209 -0.2605 0.1034 C 0 0 -0.0677 0.9287 -0.0650 C 0 0 -1.4706 0.9113 -0.0286 C 0 0 -2.2360 2.0754 -0.1868 C 0 0 -3.5962 2.0010 -0.1555 C 0 0 2.1023 -0.2478 0.0086 C 0 0 2.8131 0.9461 0.0646 C 0 0 4.1947 0.9258 -0.0203 C 0 0 4.8658 -0.2853 -0.1699 C 0 0 4.1529 -1.4738 -0.2448 C 0 0 2.7776 -1.4561 -0.1664 C 0 0 1.9798 -2.7285 -0.2830 C 0 0 0.7390 -2.6411 0.6006 C 0 0 6.2232 -0.3035 -0.2432 O 0 0 4.8969 2.0888 0.0429 O 0 0 4.1441 3.2936 0.1973 C 0 0 -4.1657 -1.5710 0.3783 O 0 0 -4.4865 -2.3218 -0.7945 C 0 0 -7.3700 1.8027 -0.0819 H 0 0 -6.0100 2.6671 0.6740 H 0 0 -6.0306 2.4067 -1.0867 H 0 0 -1.8121 -2.4397 0.5023 H 0 0 0.4659 1.8545 -0.2214 H 0 0 -1.7489 3.0281 -0.3334 H 0 0 -4.1810 2.9000 -0.2827 H 0 0 2.2899 1.8846 0.1740 H 0 0 4.6756 -2.4112 -0.3649 H 0 0 1.6769 -2.8728 -1.3201 H 0 0 2.5930 -3.5715 0.0355 H 0 0 1.0440 -2.6489 1.6470 H 0 0 0.1017 -3.5041 0.4084 H 0 0 6.6622 -0.3916 0.6139 H 0 0 4.8240 4.1447 0.2336 H 0 0 3.4639 3.4076 -0.6467 H 0 0 3.5702 3.2473 1.1228 H 0 0 -3.5701 -2.5651 -1.3322 H 0 0 -4.9954 -3.2423 -0.5087 H 0 0 -5.1388 -1.7306 -1.4372 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 3 12 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 29 1 0 7 20 1 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 30 1 0 10 11 1 0 11 12 2 0 11 31 1 0 12 32 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 33 1 0 15 16 2 0 15 22 1 0 16 17 1 0 16 21 1 0 17 18 2 0 17 34 1 0 18 19 1 0 19 20 1 0 19 35 1 0 19 36 1 0 20 37 1 0 20 38 1 0 21 39 1 0 22 23 1 0 23 40 1 0 23 41 1 0 23 42 1 0 24 25 1 0 25 43 1 0 25 44 1 0 25 45 1 0 M CHG 1 7 1 M END > Phyto_00534 > Jatrorrhizine $$$$ Phyto_00535 SciTegic07211614013D 19 20 0 0 0 0 999 V2000 1.2357 2.4245 0.0047 C 0 0 -0.1210 2.1288 -0.0007 C 0 0 -0.5420 0.8054 0.0007 C 0 0 0.4096 -0.2319 0.0076 C 0 0 -0.0478 -1.6334 0.0095 C 0 0 0.7627 -2.5393 0.0157 O 0 0 -1.4923 -1.9328 0.0043 C 0 0 -2.3995 -0.9469 -0.0078 C 0 0 -1.9811 0.4670 -0.0044 C 0 0 -2.8155 1.3503 -0.0107 O 0 0 1.7711 0.0784 0.0129 C 0 0 2.1733 1.4145 0.0119 C 0 0 2.6961 -0.9121 0.0200 O 0 0 1.5590 3.4550 0.0036 H 0 0 -0.8481 2.9273 -0.0063 H 0 0 -1.8230 -2.9609 0.0057 H 0 0 -3.4515 -1.1912 -0.0162 H 0 0 3.2254 1.6585 0.0160 H 0 0 2.9686 -1.2021 -0.8613 H 0 0 1 12 1 0 1 2 2 0 1 14 1 0 2 3 1 0 2 15 1 0 3 9 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 2 0 11 12 2 0 11 13 1 0 12 18 1 0 13 19 1 0 M END > Phyto_00535 > Juglone $$$$ Phyto_00536 SciTegic07211614013D 34 36 0 0 0 0 999 V2000 6.6826 0.0425 0.7040 C 0 0 5.8742 0.8374 -0.1659 O 0 0 4.5355 0.6105 -0.1418 C 0 0 3.6929 1.3494 -0.9633 C 0 0 2.3344 1.1226 -0.9423 C 0 0 1.8038 0.1475 -0.0928 C 0 0 2.6547 -0.5897 0.7358 C 0 0 4.0125 -0.3595 0.7045 C 0 0 0.3502 -0.0985 -0.0663 C 0 0 -0.0990 -1.3832 -0.1308 C 0 0 -1.4950 -1.6366 -0.1064 C 0 0 -1.9341 -2.7743 -0.1619 O 0 0 -2.3926 -0.4744 -0.0110 C 0 0 -3.7843 -0.6318 0.0195 C 0 0 -4.5938 0.4848 0.1160 C 0 0 -4.0290 1.7541 0.1768 C 0 0 -2.6529 1.9179 0.1412 C 0 0 -1.8244 0.8106 0.0438 C 0 0 -0.4830 0.9537 0.0082 O 0 0 -4.8333 2.8438 0.2713 O 0 0 -4.3336 -1.8714 -0.0395 O 0 0 0.7840 -2.4151 -0.2183 O 0 0 6.3760 0.2077 1.7368 H 0 0 6.5595 -1.0110 0.4526 H 0 0 7.7289 0.3243 0.5860 H 0 0 4.1038 2.1023 -1.6196 H 0 0 1.6802 1.6976 -1.5809 H 0 0 2.2486 -1.3409 1.3969 H 0 0 4.6711 -0.9311 1.3416 H 0 0 -5.6674 0.3710 0.1446 H 0 0 -2.2260 2.9088 0.1891 H 0 0 -5.0373 3.1043 1.1800 H 0 0 -4.5220 -2.1757 -0.9378 H 0 0 0.3675 -3.2868 -0.2592 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 26 1 0 5 6 2 0 5 27 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 28 1 0 8 29 1 0 9 19 1 0 9 10 2 0 10 11 1 0 10 22 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 2 0 15 30 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 31 1 0 18 19 1 0 20 32 1 0 21 33 1 0 22 34 1 0 M END > Phyto_00536 > Kaempferide $$$$ Phyto_00537 SciTegic07211614013D 71 75 0 0 0 0 999 V2000 6.2793 0.8393 -2.6257 C 0 0 6.0794 0.1155 -1.2926 C 0 0 1 0 0 0 5.2693 -0.6073 -1.3894 H 0 0 7.3701 -0.6126 -0.9082 C 0 0 1 0 0 0 8.1896 0.1038 -0.8520 H 0 0 7.1813 -1.2845 0.4553 C 0 0 2 0 0 0 6.3953 -2.0364 0.3856 H 0 0 6.7844 -0.2222 1.4850 C 0 0 2 0 0 0 6.5942 -0.6998 2.4462 H 0 0 5.5164 0.4908 1.0082 C 0 0 1 0 0 0 5.2532 1.2769 1.7160 H 0 0 5.7507 1.0670 -0.2784 O 0 0 4.4446 -0.4503 0.9209 O 0 0 3.2175 0.0402 0.6100 C 0 0 3.0557 1.4045 0.3948 C 0 0 1.8104 1.9150 0.0780 C 0 0 0.7149 1.0479 -0.0240 C 0 0 0.8824 -0.3319 0.1891 C 0 0 2.1380 -0.8238 0.5108 C 0 0 -0.1790 -1.1598 0.0937 O 0 0 -1.4106 -0.7169 -0.2119 C 0 0 -1.6778 0.5992 -0.4419 C 0 0 -0.6272 1.5495 -0.3595 C 0 0 -0.8290 2.7368 -0.5587 O 0 0 -2.9421 0.9992 -0.7478 O 0 0 -3.5868 1.8766 0.1778 C 0 0 1 0 0 0 -2.9184 2.7023 0.4218 H 0 0 -4.8703 2.4268 -0.4496 C 0 0 1 0 0 0 -4.6298 2.9389 -1.3813 H 0 0 -5.8284 1.2662 -0.7344 C 0 0 1 0 0 0 -5.3775 0.5913 -1.4619 H 0 0 -6.0972 0.5087 0.5695 C 0 0 2 0 0 0 -6.5941 1.1701 1.2792 H 0 0 -4.7663 0.0325 1.1575 C 0 0 1 0 0 0 -4.2901 -0.6610 0.4644 H 0 0 -3.9110 1.1575 1.3694 O 0 0 -5.0210 -0.6731 2.4910 C 0 0 -6.9324 -0.6197 0.3028 O 0 0 -7.0582 1.7776 -1.2524 O 0 0 -5.4880 3.3452 0.4543 O 0 0 -2.5134 -1.6915 -0.3020 C 0 0 -2.6974 -2.6376 0.7105 C 0 0 -3.7322 -3.5427 0.6246 C 0 0 -4.5858 -3.5234 -0.4717 C 0 0 -4.4032 -2.5885 -1.4833 C 0 0 -3.3746 -1.6758 -1.4031 C 0 0 -5.6017 -4.4207 -0.5545 O 0 0 1.6507 3.2461 -0.1328 O 0 0 7.8430 0.7276 1.6236 O 0 0 8.4041 -1.9068 0.8549 O 0 0 7.6698 -1.6048 -1.8921 O 0 0 7.0898 1.5617 -2.5290 H 0 0 6.5300 0.1134 -3.3992 H 0 0 5.3605 1.3584 -2.8987 H 0 0 3.9048 2.0670 0.4755 H 0 0 2.2761 -1.8816 0.6799 H 0 0 -5.6743 -1.5306 2.3294 H 0 0 -4.0734 -1.0121 2.9095 H 0 0 -5.4968 0.0206 3.1841 H 0 0 -7.1437 -1.1465 1.0858 H 0 0 -6.9614 2.2755 -2.0757 H 0 0 -4.9092 4.0653 0.7401 H 0 0 -2.0317 -2.6562 1.5607 H 0 0 -3.8776 -4.2714 1.4084 H 0 0 -5.0690 -2.5771 -2.3336 H 0 0 -3.2335 -0.9495 -2.1898 H 0 0 -5.3639 -5.2437 -1.0030 H 0 0 1.7755 3.5163 -1.0529 H 0 0 7.6575 1.4335 2.2579 H 0 0 8.3568 -2.3527 1.7117 H 0 0 7.7973 -1.2498 -2.7825 H 0 0 1 2 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 51 1 0 6 7 1 0 6 8 1 0 6 50 1 0 8 9 1 0 8 10 1 0 8 49 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 55 1 0 16 17 2 0 16 48 1 0 17 23 1 0 17 18 1 0 18 19 2 0 18 20 1 0 19 56 1 0 20 21 1 0 21 22 2 0 21 41 1 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 26 27 1 0 26 36 1 0 26 28 1 0 28 29 1 0 28 30 1 0 28 40 1 0 30 31 1 0 30 32 1 0 30 39 1 0 32 33 1 0 32 34 1 0 32 38 1 0 34 35 1 0 34 36 1 0 34 37 1 0 37 57 1 0 37 58 1 0 37 59 1 0 38 60 1 0 39 61 1 0 40 62 1 0 41 46 1 0 41 42 2 0 42 43 1 0 42 63 1 0 43 44 2 0 43 64 1 0 44 45 1 0 44 47 1 0 45 46 2 0 45 65 1 0 46 66 1 0 47 67 1 0 48 68 1 0 49 69 1 0 50 70 1 0 51 71 1 0 M END > Phyto_00537 > Kaempferitrin $$$$ Phyto_00538 SciTegic07211614013D 31 33 0 0 0 0 999 V2000 2.9636 -0.6057 0.8485 C 0 0 4.3225 -0.3807 0.8512 C 0 0 4.8703 0.5868 0.0176 C 0 0 4.0514 1.3282 -0.8252 C 0 0 2.6919 1.1067 -0.8381 C 0 0 2.1365 0.1342 -0.0016 C 0 0 0.6817 -0.1063 -0.0115 C 0 0 0.2294 -1.3894 -0.0864 C 0 0 -1.1677 -1.6375 -0.0969 C 0 0 -1.6096 -2.7734 -0.1628 O 0 0 -2.0630 -0.4718 -0.0248 C 0 0 -3.4556 -0.6238 -0.0291 C 0 0 -4.2630 0.4959 0.0464 C 0 0 -3.6951 1.7631 0.1206 C 0 0 -2.3180 1.9216 0.1195 C 0 0 -1.4915 0.8111 0.0436 C 0 0 -0.1490 0.9491 0.0415 O 0 0 -4.4973 2.8558 0.1943 O 0 0 -4.0079 -1.8614 -0.1011 O 0 0 1.1104 -2.4246 -0.1512 O 0 0 6.2100 0.8085 0.0271 O 0 0 2.5381 -1.3549 1.4997 H 0 0 4.9627 -0.9544 1.5049 H 0 0 4.4815 2.0791 -1.4714 H 0 0 2.0562 1.6837 -1.4932 H 0 0 -5.3374 0.3862 0.0481 H 0 0 -1.8886 2.9109 0.1775 H 0 0 -4.7231 3.1178 1.0974 H 0 0 -4.1749 -2.1656 -1.0037 H 0 0 0.6917 -3.2948 -0.2020 H 0 0 6.4933 1.4784 0.6643 H 0 0 1 6 1 0 1 2 2 0 1 22 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 21 1 0 4 5 1 0 4 24 1 0 5 6 2 0 5 25 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 26 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 27 1 0 16 17 1 0 18 28 1 0 19 29 1 0 20 30 1 0 21 31 1 0 M END > Phyto_00538 > Kaempferol $$$$ Phyto_00539 SciTegic07211614013D 52 55 0 0 0 0 999 V2000 -0.0641 3.1026 -0.7395 C 0 0 -0.9902 4.1222 -0.7286 C 0 0 -1.7539 4.3578 0.4081 C 0 0 -1.5909 3.5637 1.5366 C 0 0 -0.6714 2.5382 1.5328 C 0 0 0.0988 2.2972 0.3914 C 0 0 1.0845 1.2005 0.3823 C 0 0 0.7047 -0.0266 0.8367 C 0 0 1.6396 -1.0940 0.8287 C 0 0 1.3337 -2.2080 1.2230 O 0 0 2.9923 -0.8057 0.3259 C 0 0 3.9784 -1.7997 0.2815 C 0 0 5.2373 -1.4890 -0.1983 C 0 0 5.5206 -0.1989 -0.6330 C 0 0 4.5497 0.7898 -0.5925 C 0 0 3.2815 0.4980 -0.1144 C 0 0 2.3258 1.4497 -0.0687 O 0 0 6.7601 0.0952 -1.1022 O 0 0 3.6999 -3.0584 0.7058 O 0 0 -0.5628 -0.2283 1.2895 O 0 0 -1.3911 -1.1094 0.5282 C 0 0 1 0 0 0 -0.8562 -2.0405 0.3415 H 0 0 -2.6745 -1.4052 1.3087 C 0 0 1 0 0 0 -3.1888 -0.4705 1.5319 H 0 0 -3.5831 -2.3011 0.4612 C 0 0 2 0 0 0 -3.0883 -3.2554 0.2805 H 0 0 -3.8625 -1.6075 -0.8756 C 0 0 1 0 0 0 -4.4019 -0.6770 -0.6984 H 0 0 -2.5333 -1.3038 -1.5717 C 0 0 2 0 0 0 -2.0136 -2.2376 -1.7861 H 0 0 -1.7240 -0.4930 -0.7174 O 0 0 -2.8013 -0.5571 -2.8799 C 0 0 -1.5720 -0.3763 -3.5857 O 0 0 -4.6500 -2.4657 -1.7035 O 0 0 -4.8146 -2.5225 1.1516 O 0 0 -2.3480 -2.0738 2.5287 O 0 0 -2.6619 5.3675 0.4162 O 0 0 0.5322 2.9230 -1.6219 H 0 0 -1.1199 4.7422 -1.6034 H 0 0 -2.1864 3.7506 2.4180 H 0 0 -0.5453 1.9214 2.4104 H 0 0 6.0024 -2.2503 -0.2358 H 0 0 4.7814 1.7880 -0.9335 H 0 0 6.8621 -0.0382 -2.0545 H 0 0 3.3623 -3.6415 0.0123 H 0 0 -3.4911 -1.1361 -3.4940 H 0 0 -3.2402 0.4160 -2.6595 H 0 0 -1.6665 0.0912 -4.4269 H 0 0 -5.5080 -2.6997 -1.3237 H 0 0 -4.7123 -2.9593 2.0082 H 0 0 -1.7699 -1.5651 3.1135 H 0 0 -2.3061 6.2141 0.7192 H 0 0 1 6 1 0 1 2 2 0 1 38 1 0 2 3 1 0 2 39 1 0 3 4 2 0 3 37 1 0 4 5 1 0 4 40 1 0 5 6 2 0 5 41 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 42 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 43 1 0 16 17 1 0 18 44 1 0 19 45 1 0 20 21 1 0 21 22 1 0 21 31 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 36 1 0 25 26 1 0 25 27 1 0 25 35 1 0 27 28 1 0 27 29 1 0 27 34 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 1 0 32 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 37 52 1 0 M END > Phyto_00539 > Kaempferol 3-glucoside $$$$ Phyto_00540 SciTegic07211614013D 49 53 0 0 0 0 999 V2000 -1.2449 0.5805 -1.4428 C 0 0 -1.0558 0.5887 0.0721 C 0 0 1 0 0 0 -1.7397 1.8641 0.5207 C 0 0 -3.0702 1.9287 0.6291 C 0 0 -3.8373 0.7116 0.3140 C 0 0 -3.2154 -0.5162 0.2867 C 0 0 -1.7597 -0.6470 0.6254 C 0 0 1 0 0 0 -1.6745 -0.6119 1.7218 H 0 0 -1.1019 -1.9311 0.1473 C 0 0 0.3143 -1.9666 0.7314 C 0 0 1.1160 -0.7693 0.2072 C 0 0 2 0 0 0 0.4195 0.5632 0.3946 C 0 0 1 0 0 0 0.4626 0.7505 1.5055 H 0 0 1.2257 1.7166 -0.1993 C 0 0 2.0413 1.3719 -1.4342 C 0 0 2.6592 -0.0116 -1.4052 C 0 0 2 0 0 0 3.2373 -0.2214 -2.3159 H 0 0 1.5055 -1.0084 -1.2473 C 0 0 3.4834 -0.2744 -0.1497 C 0 0 2 0 0 0 2.4758 -0.6589 0.9355 C 0 0 4.3068 0.9397 0.2655 C 0 0 5.0530 0.6287 1.4438 O 0 0 4.3648 -1.3843 -0.3861 O 0 0 -4.1756 -1.4511 -0.0871 C 0 0 -5.3348 -0.7740 -0.2582 C 0 0 -5.1193 0.5319 -0.0006 O 0 0 -0.9117 -0.3760 -1.8454 H 0 0 -2.2992 0.7263 -1.6781 H 0 0 -0.6590 1.3854 -1.8865 H 0 0 -1.1343 2.7199 0.7554 H 0 0 -3.5626 2.8488 0.9068 H 0 0 -1.6638 -2.7914 0.5265 H 0 0 -1.0639 -1.9859 -0.9346 H 0 0 0.2624 -1.9186 1.8186 H 0 0 0.8084 -2.8905 0.4309 H 0 0 1.8863 2.1163 0.5786 H 0 0 0.5322 2.5313 -0.4537 H 0 0 2.8209 2.1287 -1.5838 H 0 0 1.3865 1.4427 -2.3197 H 0 0 0.7176 -0.8261 -1.9590 H 0 0 1.8840 -2.0336 -1.3753 H 0 0 2.4178 0.1144 1.6981 H 0 0 2.7304 -1.6204 1.3753 H 0 0 4.9923 1.2061 -0.5390 H 0 0 3.6407 1.7784 0.4680 H 0 0 5.6014 1.3573 1.7658 H 0 0 4.9228 -1.6114 0.3703 H 0 0 -4.0295 -2.5138 -0.2172 H 0 0 -6.2780 -1.2091 -0.5531 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 7 1 0 2 12 1 0 2 3 1 0 3 4 2 0 3 30 1 0 4 5 1 0 4 31 1 0 5 26 1 0 5 6 2 0 6 7 1 0 6 24 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 18 1 0 11 20 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 36 1 0 14 37 1 0 15 16 1 0 15 38 1 0 15 39 1 0 16 17 1 0 16 18 1 0 16 19 1 0 18 40 1 0 18 41 1 0 19 20 1 0 19 21 1 0 19 23 1 0 20 42 1 0 20 43 1 0 21 22 1 0 21 44 1 0 21 45 1 0 22 46 1 0 23 47 1 0 24 25 2 0 24 48 1 0 25 26 1 0 25 49 1 0 M END > Phyto_00540 > Kahweol $$$$ Phyto_00541 SciTegic07211614013D 31 32 0 0 0 0 999 V2000 5.4656 1.1725 -0.3298 C 0 0 4.0998 1.6651 -0.3153 O 0 0 3.1203 0.7492 -0.1787 C 0 0 3.4295 -0.5547 -0.0635 C 0 0 2.4085 -1.5228 0.0868 C 0 0 2.6961 -2.7021 0.1692 O 0 0 1.1147 -1.1382 0.1393 O 0 0 0.8639 0.1729 0.6590 C 0 0 1.6768 1.1884 -0.1518 C 0 0 -0.6044 0.4912 0.5418 C 0 0 -1.4515 -0.4352 0.1154 C 0 0 -2.8917 -0.1230 0.0004 C 0 0 -3.3629 1.1456 0.3404 C 0 0 -4.7085 1.4306 0.2308 C 0 0 -5.5898 0.4617 -0.2145 C 0 0 -5.1290 -0.7982 -0.5527 C 0 0 -3.7858 -1.0958 -0.4480 C 0 0 6.1529 2.0105 -0.4450 H 0 0 5.6757 0.6564 0.6071 H 0 0 5.5934 0.4806 -1.1623 H 0 0 4.4638 -0.8648 -0.0855 H 0 0 1.1650 0.2153 1.7057 H 0 0 1.2919 1.2338 -1.1706 H 0 0 1.6004 2.1714 0.3129 H 0 0 -0.9667 1.4739 0.8051 H 0 0 -1.0893 -1.4180 -0.1480 H 0 0 -2.6759 1.9030 0.6878 H 0 0 -5.0738 2.4136 0.4889 H 0 0 -6.6421 0.6896 -0.2982 H 0 0 -5.8222 -1.5503 -0.8997 H 0 0 -3.4274 -2.0797 -0.7123 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 9 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 22 1 0 9 23 1 0 9 24 1 0 10 11 2 0 10 25 1 0 11 12 1 0 11 26 1 0 12 17 1 0 12 13 2 0 13 14 1 0 13 27 1 0 14 15 2 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 2 0 16 30 1 0 17 31 1 0 M END > Phyto_00541 > D,L-Kavain $$$$ Phyto_00542 SciTegic07211614013D 31 33 0 0 0 0 999 V2000 -4.3108 1.3554 -0.0755 C 0 0 -3.0056 0.6025 -0.0992 C 0 0 -3.0393 -0.7413 -0.0946 C 0 0 -1.8223 -1.4751 -0.1161 C 0 0 -1.8158 -2.6945 -0.1078 O 0 0 -0.5691 -0.7017 -0.1426 C 0 0 0.6732 -1.3368 -0.1637 C 0 0 1.8330 -0.5615 -0.1886 C 0 0 1.7515 0.8425 -0.1911 C 0 0 0.5072 1.4663 -0.1693 C 0 0 -0.6518 0.7061 -0.1451 C 0 0 -1.8655 1.3010 -0.1233 O 0 0 0.4284 2.8255 -0.1712 O 0 0 0.4153 3.4764 1.1009 C 0 0 3.0155 1.3144 -0.2165 O 0 0 3.9050 0.3054 -0.2305 C 0 0 3.2685 -0.8724 -0.2150 C 0 0 0.7524 -2.6918 -0.1613 O 0 0 0.8151 -3.3358 1.1128 C 0 0 -4.6052 1.5399 0.9576 H 0 0 -4.1912 2.3064 -0.5946 H 0 0 -5.0802 0.7645 -0.5726 H 0 0 -3.9861 -1.2605 -0.0752 H 0 0 0.3501 4.5548 0.9566 H 0 0 -0.4453 3.1339 1.6754 H 0 0 1.3313 3.2369 1.6410 H 0 0 4.9779 0.4277 -0.2518 H 0 0 3.7197 -1.8537 -0.2211 H 0 0 0.8753 -4.4149 0.9719 H 0 0 1.6972 -2.9899 1.6517 H 0 0 -0.0794 -3.0936 1.6867 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 12 1 0 2 3 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 6 1 0 6 11 1 0 6 7 2 0 7 8 1 0 7 18 1 0 8 17 1 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 24 1 0 14 25 1 0 14 26 1 0 15 16 1 0 16 17 2 0 16 27 1 0 17 28 1 0 18 19 1 0 19 29 1 0 19 30 1 0 19 31 1 0 M END > Phyto_00542 > Khellin $$$$ Phyto_00543 SciTegic07211614013D 58 60 0 0 0 0 999 V2000 -4.5802 0.2230 -1.2577 C 0 0 -3.1841 0.3447 -0.6436 C 0 0 2 0 0 0 -2.6500 1.7641 -0.8611 C 0 0 -1.2177 1.8266 -0.3314 C 0 0 -0.3136 0.8891 -1.1129 C 0 0 2 0 0 0 -0.0026 1.3964 -2.0261 H 0 0 -0.9945 -0.3881 -1.5080 C 0 0 -2.2560 -0.6323 -1.3070 C 0 0 -0.1517 -1.4579 -2.1818 C 0 0 1.0805 -1.7153 -1.3107 C 0 0 1.8287 -0.4005 -1.0758 C 0 0 1 0 0 0 2.0932 0.0440 -2.0353 H 0 0 0.9404 0.5675 -0.2924 C 0 0 1 0 0 0 1.7036 1.8676 -0.0271 C 0 0 2.9696 1.5671 0.7765 C 0 0 1 0 0 0 2.6974 1.1035 1.7246 H 0 0 3.8598 0.6124 -0.0224 C 0 0 3.1020 -0.6912 -0.2771 C 0 0 2 0 0 0 3.9925 -1.6499 -1.0701 C 0 0 2.7283 -1.3325 1.0608 C 0 0 3.9144 -1.7696 1.7273 O 0 0 3.6773 2.7833 1.0258 O 0 0 0.5326 -0.0730 1.0358 C 0 0 -3.2565 0.0488 0.8558 C 0 0 2 0 0 0 -2.2613 0.1359 1.2918 H 0 0 -3.7849 -1.3709 1.0705 C 0 0 -3.7431 -1.6892 2.4630 O 0 0 -4.1353 0.9843 1.4840 O 0 0 -4.5263 0.4302 -2.3265 H 0 0 -5.2501 0.9393 -0.7820 H 0 0 -4.9587 -0.7873 -1.1022 H 0 0 -2.6586 2.0005 -1.9251 H 0 0 -3.2730 2.4774 -0.3215 H 0 0 -0.8444 2.8463 -0.4255 H 0 0 -1.2107 1.5375 0.7195 H 0 0 -2.6547 -1.5820 -1.6318 H 0 0 0.1604 -1.1133 -3.1677 H 0 0 -0.7311 -2.3759 -2.2796 H 0 0 1.7394 -2.4227 -1.8143 H 0 0 0.7673 -2.1307 -0.3529 H 0 0 1.9773 2.3277 -0.9765 H 0 0 1.0696 2.5515 0.5372 H 0 0 4.7669 0.4012 0.5438 H 0 0 4.1240 1.0717 -0.9749 H 0 0 4.2577 -1.1943 -2.0241 H 0 0 4.8993 -1.8574 -0.5019 H 0 0 3.4549 -2.5811 -1.2491 H 0 0 2.2108 -0.6016 1.6821 H 0 0 2.0749 -2.1869 0.8842 H 0 0 3.7528 -2.1871 2.5844 H 0 0 4.4944 2.6666 1.5296 H 0 0 0.6699 -1.1527 0.9758 H 0 0 1.1522 0.3280 1.8380 H 0 0 -0.5147 0.1493 1.2400 H 0 0 -4.8131 -1.4336 0.7142 H 0 0 -3.1651 -2.0768 0.5177 H 0 0 -4.0643 -2.5767 2.6734 H 0 0 -5.0406 0.9624 1.1448 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 8 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 32 1 0 3 33 1 0 4 5 1 0 4 34 1 0 4 35 1 0 5 6 1 0 5 13 1 0 5 7 1 0 7 8 2 0 7 9 1 0 8 36 1 0 9 10 1 0 9 37 1 0 9 38 1 0 10 11 1 0 10 39 1 0 10 40 1 0 11 12 1 0 11 18 1 0 11 13 1 0 13 14 1 0 13 23 1 0 14 15 1 0 14 41 1 0 14 42 1 0 15 16 1 0 15 17 1 0 15 22 1 0 17 18 1 0 17 43 1 0 17 44 1 0 18 19 1 0 18 20 1 0 19 45 1 0 19 46 1 0 19 47 1 0 20 21 1 0 20 48 1 0 20 49 1 0 21 50 1 0 22 51 1 0 23 52 1 0 23 53 1 0 23 54 1 0 24 25 1 0 24 26 1 0 24 28 1 0 26 27 1 0 26 55 1 0 26 56 1 0 27 57 1 0 28 58 1 0 M END > Phyto_00543 > Kirenol $$$$ Phyto_00544 SciTegic07211614013D 32 33 0 0 0 0 999 V2000 -4.5107 0.4310 -0.6960 C 0 0 -3.9204 -0.2981 0.4835 C 0 0 -2.7599 -0.8952 0.3705 C 0 0 -1.9539 -0.7427 -0.8937 C 0 0 -0.5716 -0.2495 -0.5518 C 0 0 0.4344 -1.1513 -0.3987 C 0 0 1.8064 -0.7274 -0.0706 C 0 0 2.8220 -1.6675 0.0763 C 0 0 4.1074 -1.2520 0.3870 C 0 0 4.3923 0.0899 0.5511 C 0 0 3.3935 1.0411 0.4083 C 0 0 2.0999 0.6402 0.0979 C 0 0 1.0132 1.6298 -0.0606 C 0 0 1.2260 2.8162 0.0769 O 0 0 -0.3569 1.1280 -0.3948 C 0 0 -1.2780 1.9106 -0.5337 O 0 0 0.1706 -2.4666 -0.5568 O 0 0 -4.6651 -0.3401 1.7929 C 0 0 -4.5695 -0.2453 -1.5488 H 0 0 -5.5104 0.7834 -0.4420 H 0 0 -3.8790 1.2822 -0.9501 H 0 0 -2.3807 -1.4968 1.1833 H 0 0 -2.4432 -0.0250 -1.5522 H 0 0 -1.8816 -1.7069 -1.3970 H 0 0 2.6088 -2.7186 -0.0504 H 0 0 4.8934 -1.9839 0.5014 H 0 0 5.3984 0.3997 0.7924 H 0 0 3.6201 2.0891 0.5381 H 0 0 0.9401 -3.0395 -0.4351 H 0 0 -4.3718 0.5125 2.4053 H 0 0 -5.7375 -0.2989 1.6025 H 0 0 -4.4246 -1.2645 2.3181 H 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 15 1 0 5 6 2 0 6 7 1 0 6 17 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 25 1 0 9 10 2 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 2 0 11 28 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 17 29 1 0 18 30 1 0 18 31 1 0 18 32 1 0 M END > Phyto_00544 > Lapachol $$$$ Phyto_00545 SciTegic07211614013D 50 52 0 0 0 0 999 V2000 5.5456 -0.2583 2.9263 C 0 0 6.0968 0.1522 1.6734 O 0 0 5.2942 0.0445 0.5809 C 0 0 5.7663 0.4256 -0.6714 C 0 0 4.9448 0.3136 -1.7816 C 0 0 3.6611 -0.1810 -1.6446 C 0 0 3.1903 -0.5547 -0.3995 C 0 0 4.0047 -0.4454 0.7122 C 0 0 1.7884 -1.0882 -0.2550 C 0 0 0.8274 0.0705 0.0187 C 0 0 1 0 0 0 1.1814 0.6688 0.8583 H 0 0 0.6628 0.9467 -1.2429 C 0 0 -0.7279 1.3363 -1.2427 O 0 0 -1.4534 0.1569 -0.8322 C 0 0 1 0 0 0 -1.5455 -0.5408 -1.6647 H 0 0 -0.5968 -0.4611 0.2950 C 0 0 1 0 0 0 -0.9479 -0.1236 1.2702 H 0 0 -0.6235 -1.9888 0.2165 C 0 0 -1.9318 -2.4599 0.5458 O 0 0 -2.8154 0.5343 -0.3093 C 0 0 -3.8749 -0.3428 -0.4482 C 0 0 -5.1278 0.0025 0.0324 C 0 0 -5.3161 1.2329 0.6545 C 0 0 -4.2499 2.1074 0.7905 C 0 0 -3.0013 1.7546 0.3134 C 0 0 -6.5440 1.5765 1.1275 O 0 0 -6.1710 -0.8594 -0.1030 O 0 0 -5.9038 -2.1045 -0.7515 C 0 0 7.0309 0.9075 -0.8053 O 0 0 6.2881 -0.1209 3.7124 H 0 0 4.6643 0.3429 3.1500 H 0 0 5.2640 -1.3099 2.8723 H 0 0 5.3087 0.6087 -2.7547 H 0 0 3.0232 -0.2717 -2.5113 H 0 0 3.6358 -0.7416 1.6830 H 0 0 1.7520 -1.7941 0.5748 H 0 0 1.4953 -1.5937 -1.1751 H 0 0 1.3034 1.8264 -1.1801 H 0 0 0.8971 0.3707 -2.1381 H 0 0 -0.3672 -2.3052 -0.7946 H 0 0 0.0992 -2.4015 0.9204 H 0 0 -2.0222 -3.4223 0.5164 H 0 0 -3.7261 -1.2970 -0.9317 H 0 0 -4.3935 3.0630 1.2728 H 0 0 -2.1702 2.4354 0.4237 H 0 0 -6.7005 1.3120 2.0443 H 0 0 -5.5452 -1.9174 -1.7636 H 0 0 -5.1440 -2.6499 -0.1918 H 0 0 -6.8185 -2.6958 -0.7936 H 0 0 7.6946 0.2266 -0.9813 H 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 29 1 0 5 6 2 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 2 0 7 9 1 0 8 35 1 0 9 10 1 0 9 36 1 0 9 37 1 0 10 11 1 0 10 16 1 0 10 12 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 20 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 40 1 0 18 41 1 0 19 42 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 43 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 26 1 0 24 25 2 0 24 44 1 0 25 45 1 0 26 46 1 0 27 28 1 0 28 47 1 0 28 48 1 0 28 49 1 0 29 50 1 0 M END > Phyto_00545 > (+)-Lariciresinol $$$$ Phyto_00546 SciTegic07211614013D 61 62 0 0 0 0 999 V2000 -5.4130 -2.3690 -0.3671 C 0 0 -4.0370 -1.9747 0.1043 C 0 0 -3.3084 -1.1008 -0.6079 O 0 0 -1.9910 -0.7668 -0.0937 C 0 0 1 0 0 0 -2.0014 -0.9046 0.9854 H 0 0 -0.9964 -1.7660 -0.7083 C 0 0 0.4045 -1.3760 -0.3058 C 0 0 0.8403 0.0593 -0.4926 C 0 0 2 0 0 0 0.9261 0.2873 -1.5519 H 0 0 2.1898 0.2647 0.1979 C 0 0 3.2864 -0.4356 -0.6072 C 0 0 4.6126 -0.3440 0.1502 C 0 0 1 0 0 0 5.6926 -1.0337 -0.6428 C 0 0 6.7431 -0.3606 -1.0422 C 0 0 4.9612 1.0294 0.3358 O 0 0 4.4690 -1.0225 1.5139 C 0 0 -0.2185 0.9809 0.1467 C 0 0 2 0 0 0 -0.1992 0.7448 1.6574 C 0 0 -1.5732 0.6534 -0.4740 C 0 0 2 0 0 0 -1.4072 0.6382 -1.5790 H 0 0 -2.6622 1.6735 -0.2153 C 0 0 -3.7770 1.5047 -1.2769 C 0 0 -3.3082 1.4966 1.1594 C 0 0 -2.1862 3.1185 -0.3699 C 0 0 -0.8910 3.3760 0.3868 C 0 0 0.1832 2.4274 -0.1462 C 0 0 1.2321 -2.2658 0.1906 C 0 0 -3.5896 -2.4451 1.1233 O 0 0 -5.6423 -1.8468 -1.2960 H 0 0 -5.4440 -3.4450 -0.5381 H 0 0 -6.1479 -2.1003 0.3917 H 0 0 -1.0909 -1.7450 -1.7942 H 0 0 -1.2226 -2.7677 -0.3412 H 0 0 2.4083 1.3308 0.2587 H 0 0 2.1517 -0.1563 1.2026 H 0 0 3.0204 -1.4831 -0.7488 H 0 0 3.3887 0.0478 -1.5788 H 0 0 5.6006 -2.0829 -0.8818 H 0 0 6.8351 0.6886 -0.8032 H 0 0 7.5171 -0.8549 -1.6105 H 0 0 5.0689 1.5227 -0.4889 H 0 0 4.2030 -2.0700 1.3724 H 0 0 5.4138 -0.9572 2.0535 H 0 0 3.6878 -0.5236 2.0875 H 0 0 -0.5061 -0.2795 1.8690 H 0 0 0.8091 0.9079 2.0378 H 0 0 -0.8870 1.4376 2.1422 H 0 0 -4.1929 0.4994 -1.2104 H 0 0 -4.5645 2.2364 -1.0963 H 0 0 -3.3583 1.6596 -2.2713 H 0 0 -2.5768 1.7201 1.9360 H 0 0 -4.1560 2.1753 1.2525 H 0 0 -3.6523 0.4682 1.2695 H 0 0 -2.0351 3.3292 -1.4335 H 0 0 -2.9660 3.7900 0.0027 H 0 0 -0.5670 4.4083 0.2048 H 0 0 -1.0310 3.2454 1.4543 H 0 0 0.2847 2.5660 -1.2230 H 0 0 1.1285 2.6642 0.3403 H 0 0 2.1935 -1.9553 0.5723 H 0 0 0.9516 -3.3083 0.2175 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 2 28 2 0 3 4 1 0 4 5 1 0 4 19 1 0 4 6 1 0 6 7 1 0 6 32 1 0 6 33 1 0 7 8 1 0 7 27 2 0 8 9 1 0 8 10 1 0 8 17 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 15 1 0 12 16 1 0 13 14 2 0 13 38 1 0 14 39 1 0 14 40 1 0 15 41 1 0 16 42 1 0 16 43 1 0 16 44 1 0 17 26 1 0 17 18 1 0 17 19 1 0 18 45 1 0 18 46 1 0 18 47 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 22 48 1 0 22 49 1 0 22 50 1 0 23 51 1 0 23 52 1 0 23 53 1 0 24 25 1 0 24 54 1 0 24 55 1 0 25 26 1 0 25 56 1 0 25 57 1 0 26 58 1 0 26 59 1 0 27 60 1 0 27 61 1 0 M END > Phyto_00546 > Larixyl acetate $$$$ Phyto_00547 SciTegic07211614013D 63 64 0 0 0 0 999 V2000 -4.0701 -4.1990 -1.3364 C 0 0 -4.1994 -4.1101 0.1625 C 0 0 -4.0550 -2.9372 0.7745 C 0 0 -4.1843 -2.8484 2.2733 C 0 0 -3.7695 -1.7287 -0.0113 C 0 0 -3.6652 -1.8004 -1.2200 O 0 0 -3.6232 -0.5407 0.6086 O 0 0 -3.3424 0.6105 -0.2306 C 0 0 1 0 0 0 -2.7993 0.3043 -1.1246 H 0 0 -4.6506 1.3247 -0.6162 C 0 0 -4.3703 2.8266 -0.4363 C 0 0 -2.9813 2.9762 0.0185 N 0 3 -2.5343 1.6628 0.5544 C 0 0 2 0 0 0 -2.6762 1.5741 1.6315 H 0 0 -1.0784 1.5558 0.1564 C 0 0 -0.8253 2.4085 -0.8050 C 0 0 -2.0846 3.1737 -1.1427 C 0 0 -0.0753 0.6136 0.7705 C 0 0 1.2157 0.7978 0.1320 O 0 0 2.2260 0.0285 0.5669 C 0 0 2.0378 -0.7724 1.4519 O 0 0 3.5950 0.1635 -0.0485 C 0 0 1 0 0 0 4.6531 -0.3001 0.9546 C 0 0 2 0 0 0 4.4496 -1.3302 1.2474 H 0 0 4.6119 0.5993 2.1917 C 0 0 5.9467 -0.2228 0.3524 O 0 0 6.8765 -1.1890 0.8462 C 0 0 3.6747 -0.6995 -1.3094 C 0 0 3.5300 -2.1741 -0.9281 C 0 0 2.5482 -0.3076 -2.2677 C 0 0 4.9364 -0.4942 -1.9481 O 0 0 3.8303 1.5307 -0.3914 O 0 0 -2.8326 4.0448 1.0066 O 0 5 -4.2186 -5.2312 -1.6533 H 0 0 -4.8221 -3.5635 -1.8042 H 0 0 -3.0762 -3.8664 -1.6356 H 0 0 -4.4093 -4.9983 0.7399 H 0 0 -5.2235 -2.6521 2.5373 H 0 0 -3.5559 -2.0390 2.6448 H 0 0 -3.8671 -3.7898 2.7217 H 0 0 -4.9055 1.1091 -1.6538 H 0 0 -5.4594 1.0111 0.0438 H 0 0 -5.0490 3.2431 0.3080 H 0 0 -4.5045 3.3423 -1.3872 H 0 0 0.1339 2.5436 -1.2826 H 0 0 -1.8606 4.2326 -1.2718 H 0 0 -2.5406 2.7713 -2.0473 H 0 0 0.0137 0.8222 1.8367 H 0 0 -0.4078 -0.4146 0.6279 H 0 0 4.8154 1.6293 1.8989 H 0 0 3.6252 0.5403 2.6511 H 0 0 5.3657 0.2690 2.9063 H 0 0 6.4932 -2.1918 0.6573 H 0 0 7.8335 -1.0644 0.3396 H 0 0 7.0120 -1.0479 1.9185 H 0 0 2.5676 -2.3307 -0.4409 H 0 0 3.5868 -2.7889 -1.8263 H 0 0 4.3326 -2.4533 -0.2453 H 0 0 2.5844 0.7662 -2.4512 H 0 0 2.6706 -0.8416 -3.2100 H 0 0 1.5871 -0.5682 -1.8245 H 0 0 5.0568 -1.0111 -2.7564 H 0 0 3.7948 2.1367 0.3614 H 0 0 1 2 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 3 2 0 2 37 1 0 3 4 1 0 3 5 1 0 4 38 1 0 4 39 1 0 4 40 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 8 10 1 0 10 11 1 0 10 41 1 0 10 42 1 0 11 12 1 0 11 43 1 0 11 44 1 0 12 17 1 0 12 13 1 0 12 33 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 45 1 0 17 46 1 0 17 47 1 0 18 19 1 0 18 48 1 0 18 49 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 28 1 0 22 32 1 0 23 24 1 0 23 25 1 0 23 26 1 0 25 50 1 0 25 51 1 0 25 52 1 0 26 27 1 0 27 53 1 0 27 54 1 0 27 55 1 0 28 29 1 0 28 30 1 0 28 31 1 0 29 56 1 0 29 57 1 0 29 58 1 0 30 59 1 0 30 60 1 0 30 61 1 0 31 62 1 0 32 63 1 0 M CHG 2 12 1 33 -1 M END > Phyto_00547 > Lasiocarpine N-oxide $$$$ Phyto_00548 SciTegic07211614013D 62 63 0 0 0 0 999 V2000 4.3802 3.7437 -1.5321 C 0 0 4.4796 3.7597 -0.0284 C 0 0 4.2719 2.6423 0.6640 C 0 0 4.3712 2.6583 2.1677 C 0 0 3.9457 1.3930 -0.0375 C 0 0 3.8656 1.3801 -1.2502 O 0 0 3.7354 0.2613 0.6639 O 0 0 3.4175 -0.9351 -0.0950 C 0 0 1 0 0 0 2.9042 -0.6721 -1.0199 H 0 0 4.6985 -1.7327 -0.4006 C 0 0 4.3441 -3.2047 -0.1226 C 0 0 2.9407 -3.2577 0.3104 N 0 0 2.5498 -1.8908 0.7476 C 0 0 2 0 0 0 2.6909 -1.7412 1.8180 H 0 0 1.1054 -1.7436 0.3230 C 0 0 0.8206 -2.6506 -0.5778 C 0 0 2.0443 -3.4974 -0.8433 C 0 0 0.1429 -0.7131 0.8546 C 0 0 -1.1489 -0.8809 0.2133 O 0 0 -2.1250 -0.0349 0.5784 C 0 0 -1.9073 0.8175 1.4065 O 0 0 -3.4926 -0.1484 -0.0445 C 0 0 1 0 0 0 -4.5372 0.4360 0.9084 C 0 0 2 0 0 0 -4.3520 1.5019 1.0410 H 0 0 -4.4439 -0.2702 2.2625 C 0 0 -5.8427 0.2439 0.3599 O 0 0 -6.7836 1.2530 0.7320 C 0 0 -3.5174 0.6246 -1.3647 C 0 0 -3.3373 2.1179 -1.0847 C 0 0 -2.3815 0.1338 -2.2645 C 0 0 -4.7697 0.4102 -2.0187 O 0 0 -3.7904 -1.5239 -0.2923 O 0 0 5.1107 3.0433 -1.9371 H 0 0 3.3776 3.4338 -1.8267 H 0 0 4.5805 4.7424 -1.9201 H 0 0 4.7193 4.6779 0.4872 H 0 0 5.3958 2.4367 2.4665 H 0 0 4.0891 3.6431 2.5400 H 0 0 3.7007 1.9066 2.5841 H 0 0 4.9825 -1.6031 -1.4450 H 0 0 5.5084 -1.4094 0.2534 H 0 0 4.9881 -3.5962 0.6648 H 0 0 4.4724 -3.7935 -1.0309 H 0 0 -0.1395 -2.7742 -1.0569 H 0 0 2.5273 -3.1840 -1.7688 H 0 0 1.7706 -4.5511 -0.8968 H 0 0 0.0331 -0.8400 1.9316 H 0 0 0.5264 0.2852 0.6437 H 0 0 -3.4482 -0.1237 2.6809 H 0 0 -5.1881 0.1462 2.9414 H 0 0 -4.6291 -1.3361 2.1299 H 0 0 -6.4297 2.2246 0.3874 H 0 0 -7.7493 1.0352 0.2757 H 0 0 -6.8896 1.2687 1.8167 H 0 0 -2.3821 2.2814 -0.5858 H 0 0 -3.3550 2.6686 -2.0252 H 0 0 -4.1465 2.4676 -0.4436 H 0 0 -2.5098 -0.9301 -2.4640 H 0 0 -2.3992 0.6845 -3.2050 H 0 0 -1.4262 0.2973 -1.7656 H 0 0 -5.5255 0.8005 -1.5588 H 0 0 -3.7921 -2.0753 0.5021 H 0 0 1 2 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 3 2 0 2 36 1 0 3 4 1 0 3 5 1 0 4 37 1 0 4 38 1 0 4 39 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 8 10 1 0 10 11 1 0 10 40 1 0 10 41 1 0 11 12 1 0 11 42 1 0 11 43 1 0 12 17 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 44 1 0 17 45 1 0 17 46 1 0 18 19 1 0 18 47 1 0 18 48 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 28 1 0 22 32 1 0 23 24 1 0 23 25 1 0 23 26 1 0 25 49 1 0 25 50 1 0 25 51 1 0 26 27 1 0 27 52 1 0 27 53 1 0 27 54 1 0 28 29 1 0 28 30 1 0 28 31 1 0 29 55 1 0 29 56 1 0 29 57 1 0 30 58 1 0 30 59 1 0 30 60 1 0 31 61 1 0 32 62 1 0 M END > Phyto_00548 > Lasiocarpine $$$$ Phyto_00549 SciTegic07211614013D 54 56 0 0 0 0 999 V2000 -4.7787 -0.1439 -1.3833 C 0 0 -3.7716 -0.1301 -0.2322 C 0 0 1 0 0 0 -4.2975 -0.0449 0.7181 H 0 0 -2.9491 -1.4179 -0.2493 C 0 0 -1.4565 -1.0739 -0.3373 C 0 0 1 0 0 0 -1.0652 -1.4289 -1.6905 O 0 0 -1.3513 0.4122 -0.1990 C 0 0 2 0 0 0 -0.7583 0.9162 -1.0891 H 0 0 -0.7672 0.8507 1.1319 C 0 0 2 0 0 0 -0.2190 0.0398 1.6106 H 0 0 -1.7953 1.2825 2.0256 O 0 0 0.1960 1.9972 0.8729 C 0 0 1.3698 1.8172 -0.1043 C 0 0 2.6223 1.7846 0.6130 C 0 0 3.5301 0.6139 0.4153 C 0 0 1 0 0 0 4.3995 0.5829 1.0755 H 0 0 3.0104 -0.7728 0.0472 C 0 0 1 0 0 0 3.5842 -1.6939 0.4468 H 0 0 1.5823 -1.0933 -0.1363 C 0 0 0.8062 -1.6994 0.7345 C 0 0 1.4755 -2.3915 1.9295 C 0 0 -0.6557 -1.8083 0.6469 C 0 0 -1.2226 -2.5480 1.4300 O 0 0 3.8369 -0.0448 -0.9878 C 0 0 5.2682 -0.5678 -1.2162 C 0 0 3.1684 0.5099 -2.2422 C 0 0 0.0177 3.1447 1.4743 C 0 0 -2.8075 1.0491 -0.4030 C 0 0 1 0 0 0 -3.0142 1.8228 0.3273 H 0 0 -2.9248 1.5866 -1.7257 O 0 0 -4.2475 -0.2458 -2.3296 H 0 0 -5.4622 -0.9837 -1.2580 H 0 0 -5.3441 0.7880 -1.3825 H 0 0 -3.1434 -1.9826 0.6615 H 0 0 -3.2285 -2.0125 -1.1174 H 0 0 -1.1021 -2.3775 -1.8746 H 0 0 -1.4670 1.6071 2.8753 H 0 0 1.3738 2.6734 -0.7948 H 0 0 1.2010 0.9180 -0.6815 H 0 0 2.4065 1.8759 1.6894 H 0 0 3.1817 2.6993 0.3498 H 0 0 1.0797 -0.7517 -1.0524 H 0 0 0.7143 -2.8722 2.5439 H 0 0 2.1780 -3.1423 1.5677 H 0 0 2.0096 -1.6515 2.5255 H 0 0 5.3364 -1.0195 -2.2058 H 0 0 5.9733 0.2603 -1.1453 H 0 0 5.5073 -1.3144 -0.4588 H 0 0 2.0862 0.4228 -2.1459 H 0 0 3.4391 1.5586 -2.3646 H 0 0 3.5024 -0.0555 -3.1122 H 0 0 -0.8123 3.2755 2.1528 H 0 0 0.7005 3.9615 1.2924 H 0 0 -3.7847 1.9874 -1.9125 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 3 1 0 2 28 1 0 2 4 1 0 4 5 1 0 4 34 1 0 4 35 1 0 5 22 1 0 5 6 1 0 5 7 1 0 6 36 1 0 7 8 1 0 7 9 1 0 7 28 1 0 9 10 1 0 9 11 1 0 9 12 1 0 11 37 1 0 12 13 1 0 12 27 2 0 13 14 1 0 13 38 1 0 13 39 1 0 14 15 1 0 14 40 1 0 14 41 1 0 15 16 1 0 15 24 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 24 1 0 19 20 2 0 19 42 1 0 20 21 1 0 20 22 1 0 21 43 1 0 21 44 1 0 21 45 1 0 22 23 2 0 24 25 1 0 24 26 1 0 25 46 1 0 25 47 1 0 25 48 1 0 26 49 1 0 26 50 1 0 26 51 1 0 27 52 1 0 27 53 1 0 28 29 1 0 28 30 1 0 30 54 1 0 M END > Phyto_00549 > Lathyrol $$$$ Phyto_00550 SciTegic07211614013D 38 37 0 0 0 0 999 V2000 8.0044 -0.2467 0.0000 C 0 0 6.7222 0.5882 0.0000 C 0 0 5.5077 -0.3424 0.0000 C 0 0 4.2256 0.4925 0.0000 C 0 0 3.0111 -0.4381 0.0000 C 0 0 1.7289 0.3968 0.0000 C 0 0 0.5144 -0.5338 0.0000 C 0 0 -0.7677 0.3011 0.0000 C 0 0 -1.9822 -0.6294 0.0000 C 0 0 -3.2644 0.2054 0.0000 C 0 0 -4.4788 -0.7251 0.0000 C 0 0 -5.7417 0.0972 0.0000 C 0 0 -5.6770 1.3037 0.0000 O 0 0 -6.9385 -0.5108 0.0000 O 0 0 8.8696 0.4162 0.0000 H 0 0 8.0285 -0.8755 0.8900 H 0 0 8.0285 -0.8755 -0.8900 H 0 0 6.6981 1.2170 -0.8900 H 0 0 6.6981 1.2170 0.8900 H 0 0 5.5318 -0.9712 0.8900 H 0 0 5.5318 -0.9712 -0.8900 H 0 0 4.2015 1.1213 -0.8900 H 0 0 4.2015 1.1213 0.8900 H 0 0 3.0352 -1.0669 0.8900 H 0 0 3.0352 -1.0669 -0.8900 H 0 0 1.7048 1.0256 -0.8900 H 0 0 1.7048 1.0257 0.8900 H 0 0 0.5386 -1.1626 0.8900 H 0 0 0.5385 -1.1626 -0.8900 H 0 0 -0.7918 0.9299 -0.8900 H 0 0 -0.7918 0.9300 0.8900 H 0 0 -1.9581 -1.2583 0.8900 H 0 0 -1.9581 -1.2583 -0.8900 H 0 0 -3.2885 0.8343 -0.8900 H 0 0 -3.2885 0.8343 0.8900 H 0 0 -4.4547 -1.3540 0.8900 H 0 0 -4.4547 -1.3540 -0.8900 H 0 0 -7.7201 0.0586 0.0000 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 18 1 0 2 19 1 0 3 4 1 0 3 20 1 0 3 21 1 0 4 5 1 0 4 22 1 0 4 23 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 36 1 0 11 37 1 0 12 13 2 0 12 14 1 0 14 38 1 0 M END > Phyto_00550 > Lauric acid $$$$ Phyto_00551 SciTegic07211614013D 29 28 0 0 0 0 999 V2000 2.8614 -1.5275 0.2205 C 0 0 2.7220 -0.0442 -0.0062 C 0 0 1.5858 0.4493 -0.4324 C 0 0 0.3841 -0.4475 -0.5834 C 0 0 -0.7844 0.1261 0.2206 C 0 0 -1.2045 1.4700 -0.3781 C 0 0 -2.2165 2.0604 0.4399 O 0 0 -1.9469 -0.8316 0.1701 C 0 0 -2.4220 -1.3439 1.2782 C 0 0 -2.5627 -1.2000 -1.1550 C 0 0 3.8896 0.8714 0.2575 C 0 0 2.5950 -2.0611 -0.6919 H 0 0 3.8923 -1.7588 0.4887 H 0 0 2.1979 -1.8356 1.0285 H 0 0 1.5104 1.4989 -0.6756 H 0 0 0.6255 -1.4438 -0.2131 H 0 0 0.1061 -0.5083 -1.6356 H 0 0 -0.4769 0.2700 1.2564 H 0 0 -0.3409 2.1334 -0.4233 H 0 0 -1.5954 1.3135 -1.3835 H 0 0 -2.5311 2.9169 0.1196 H 0 0 -3.2551 -2.0303 1.2421 H 0 0 -1.9779 -1.0834 2.2276 H 0 0 -3.3646 -0.5002 -1.3901 H 0 0 -1.8018 -1.1557 -1.9342 H 0 0 -2.9672 -2.2107 -1.0993 H 0 0 3.6154 1.5990 1.0214 H 0 0 4.7406 0.2846 0.6034 H 0 0 4.1572 1.3928 -0.6615 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 8 1 0 5 18 1 0 6 7 1 0 6 19 1 0 6 20 1 0 7 21 1 0 8 9 2 0 8 10 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 M END > Phyto_00551 > Lavandulol $$$$ Phyto_00552 SciTegic07211614013D 34 33 0 0 0 0 999 V2000 3.5297 -1.0437 1.1740 C 0 0 3.5269 -0.3911 -0.1844 C 0 0 2.4583 -0.4548 -0.9395 C 0 0 1.1904 -1.0657 -0.4008 C 0 0 0.0373 -0.0730 -0.5622 C 0 0 -1.2717 -0.7374 -0.1311 C 0 0 -2.3807 0.1620 -0.3949 O 0 0 -3.6086 -0.2733 -0.0713 C 0 0 -3.7519 -1.3695 0.4162 O 0 0 -4.8083 0.6052 -0.3161 C 0 0 0.2930 1.1380 0.2975 C 0 0 0.3907 2.3229 -0.2525 C 0 0 0.4362 0.9859 1.7900 C 0 0 4.7534 0.3349 -0.6742 C 0 0 3.2588 -2.0946 1.0727 H 0 0 4.5246 -0.9655 1.6125 H 0 0 2.8079 -0.5429 1.8191 H 0 0 2.4860 -0.0695 -1.9480 H 0 0 1.3211 -1.3021 0.6552 H 0 0 0.9640 -1.9783 -0.9521 H 0 0 -0.0364 0.2315 -1.6062 H 0 0 -1.4121 -1.6615 -0.6918 H 0 0 -1.2315 -0.9617 0.9348 H 0 0 -4.4844 1.5478 -0.7575 H 0 0 -5.4944 0.1018 -0.9972 H 0 0 -5.3138 0.8016 0.6295 H 0 0 0.2881 2.4319 -1.3221 H 0 0 0.5695 3.1914 0.3641 H 0 0 -0.5420 1.0843 2.2607 H 0 0 0.8515 0.0041 2.0169 H 0 0 1.1025 1.7594 2.1717 H 0 0 4.7008 1.3811 -0.3730 H 0 0 5.6433 -0.1232 -0.2426 H 0 0 4.8031 0.2718 -1.7612 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 19 1 0 4 20 1 0 5 6 1 0 5 11 1 0 5 21 1 0 6 7 1 0 6 22 1 0 6 23 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 24 1 0 10 25 1 0 10 26 1 0 11 12 2 0 11 13 1 0 12 27 1 0 12 28 1 0 13 29 1 0 13 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 14 34 1 0 M END > Phyto_00552 > Lavandulyl acetate $$$$ Phyto_00553 SciTegic07211614013D 77 80 0 0 0 0 999 V2000 -2.1163 -3.0056 0.2968 C 0 0 -2.1716 -1.6019 0.5587 O 0 0 -2.5787 -0.8007 -0.4586 C 0 0 -3.9263 -0.5023 -0.6151 C 0 0 -4.3427 0.3110 -1.6571 C 0 0 -3.4225 0.8409 -2.5432 C 0 0 -2.0748 0.5553 -2.4043 C 0 0 -1.6406 -0.2712 -1.3567 C 0 0 -0.2107 -0.5796 -1.2011 C 0 0 0.2651 -1.5514 -1.7548 O 0 0 0.5718 0.2154 -0.4445 O 0 0 1.9729 -0.1497 -0.3358 C 0 0 2.6848 0.8466 0.5427 C 0 0 1.9883 1.9051 1.0925 C 0 0 2.6397 2.8161 1.9037 C 0 0 3.9917 2.6770 2.1565 C 0 0 4.6942 1.6232 1.6043 C 0 0 4.0418 0.7045 0.7953 C 0 0 4.7304 -0.3332 0.2513 O 0 0 6.1244 -0.4166 0.5544 C 0 0 1 0 0 0 6.2617 -0.4206 1.6357 H 0 0 6.6994 -1.7058 -0.0381 C 0 0 1 0 0 0 6.5252 -1.7216 -1.1140 H 0 0 8.2050 -1.7586 0.2388 C 0 0 2 0 0 0 8.3769 -1.7934 1.3146 H 0 0 8.8647 -0.5056 -0.3453 C 0 0 1 0 0 0 8.7362 -0.4972 -1.4277 H 0 0 8.2061 0.7372 0.2590 C 0 0 2 0 0 0 8.3710 0.7485 1.3364 H 0 0 6.8025 0.7086 -0.0080 O 0 0 8.8185 1.9933 -0.3640 C 0 0 8.2882 3.1525 0.2818 O 0 0 10.2585 -0.5086 -0.0299 O 0 0 8.7632 -2.9226 -0.3741 O 0 0 6.0630 -2.8340 0.5653 O 0 0 -1.1759 1.0737 -3.2791 O 0 0 -4.8403 -1.0141 0.2535 O 0 0 -6.2090 -0.6668 0.0343 C 0 0 1 0 0 0 -6.4925 -0.9311 -0.9844 H 0 0 -7.0939 -1.4286 1.0245 C 0 0 1 0 0 0 -6.7843 -1.1960 2.0434 H 0 0 -8.5525 -1.0060 0.8236 C 0 0 2 0 0 0 -8.8777 -1.2834 -0.1791 H 0 0 -8.6610 0.5122 0.9958 C 0 0 1 0 0 0 -8.3841 0.7839 2.0145 H 0 0 -7.7156 1.1990 0.0068 C 0 0 2 0 0 0 -8.0189 0.9593 -1.0123 H 0 0 -6.3809 0.7386 0.2276 O 0 0 -7.7735 2.7139 0.2136 C 0 0 -6.9817 3.3615 -0.7841 O 0 0 -10.0042 0.9271 0.7392 O 0 0 -9.3766 -1.6572 1.7925 O 0 0 -6.9681 -2.8336 0.7961 O 0 0 -3.1084 -3.3632 0.0215 H 0 0 -1.4216 -3.1954 -0.5214 H 0 0 -1.7766 -3.5288 1.1907 H 0 0 -5.3924 0.5358 -1.7755 H 0 0 -3.7570 1.4769 -3.3494 H 0 0 2.0563 -1.1445 0.1016 H 0 0 2.4264 -0.1494 -1.3269 H 0 0 0.9331 2.0186 0.8926 H 0 0 2.0924 3.6406 2.3363 H 0 0 4.4992 3.3926 2.7865 H 0 0 5.7502 1.5146 1.8027 H 0 0 9.9010 1.9705 -0.2382 H 0 0 8.5768 2.0267 -1.4264 H 0 0 8.6332 3.9874 -0.0632 H 0 0 10.7389 -1.2721 -0.3782 H 0 0 8.3859 -3.7540 -0.0557 H 0 0 5.1054 -2.8624 0.4337 H 0 0 -1.0118 0.5156 -4.0515 H 0 0 -8.8066 3.0522 0.1337 H 0 0 -7.3858 2.9607 1.2020 H 0 0 -6.9723 4.3259 -0.7140 H 0 0 -10.6588 0.5262 1.3273 H 0 0 -9.3562 -2.6226 1.7411 H 0 0 -6.0686 -3.1710 0.9063 H 0 0 1 2 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 37 1 0 5 6 2 0 5 57 1 0 6 7 1 0 6 58 1 0 7 8 2 0 7 36 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 59 1 0 12 60 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 61 1 0 15 16 2 0 15 62 1 0 16 17 1 0 16 63 1 0 17 18 2 0 17 64 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 30 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 35 1 0 24 25 1 0 24 26 1 0 24 34 1 0 26 27 1 0 26 28 1 0 26 33 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 31 65 1 0 31 66 1 0 32 67 1 0 33 68 1 0 34 69 1 0 35 70 1 0 36 71 1 0 37 38 1 0 38 39 1 0 38 48 1 0 38 40 1 0 40 41 1 0 40 42 1 0 40 53 1 0 42 43 1 0 42 44 1 0 42 52 1 0 44 45 1 0 44 46 1 0 44 51 1 0 46 47 1 0 46 48 1 0 46 49 1 0 49 50 1 0 49 72 1 0 49 73 1 0 50 74 1 0 51 75 1 0 52 76 1 0 53 77 1 0 M END > Phyto_00553 > Leiocarposide $$$$ Phyto_00554 SciTegic07211614013D 43 43 0 0 0 0 999 V2000 -5.3231 -2.9546 -0.2777 C 0 0 -5.5598 -1.5456 -0.2483 O 0 0 -4.4702 -0.7385 -0.1439 C 0 0 -3.2057 -1.2916 -0.0717 C 0 0 -2.0864 -0.4615 0.0352 C 0 0 -2.2493 0.9262 0.0687 C 0 0 -3.5162 1.4738 -0.0039 C 0 0 -4.6292 0.6446 -0.1156 C 0 0 -5.8732 1.1859 -0.1920 O 0 0 -3.6755 2.8241 0.0286 O 0 0 -2.4902 3.6147 0.1389 C 0 0 -0.7357 -1.0488 0.1119 C 0 0 -0.5953 -2.2554 0.0823 O 0 0 0.3426 -0.2473 0.2149 O 0 0 1.6405 -0.8944 0.2859 C 0 0 2.7350 0.1687 0.3986 C 0 0 4.1026 -0.5131 0.4735 C 0 0 5.1970 0.5501 0.5862 C 0 0 6.5065 -0.1028 0.6579 N 0 0 7.3859 0.0953 -0.2836 C 0 0 7.1365 1.0147 -1.2749 N 0 0 8.5629 -0.6153 -0.2855 N 0 0 -4.8209 -3.2579 0.6410 H 0 0 -4.6941 -3.1996 -1.1335 H 0 0 -6.2737 -3.4811 -0.3629 H 0 0 -3.0826 -2.3642 -0.0981 H 0 0 -1.3860 1.5699 0.1508 H 0 0 -6.2984 1.3171 0.6665 H 0 0 -1.9674 3.3592 1.0606 H 0 0 -1.8409 3.4169 -0.7139 H 0 0 -2.7583 4.6711 0.1541 H 0 0 1.6747 -1.5452 1.1597 H 0 0 1.8009 -1.4869 -0.6148 H 0 0 2.7007 0.8195 -0.4752 H 0 0 2.5746 0.7612 1.2994 H 0 0 4.1368 -1.1638 1.3473 H 0 0 4.2630 -1.1056 -0.4273 H 0 0 5.1628 1.2008 -0.2876 H 0 0 5.0366 1.1426 1.4869 H 0 0 6.3787 1.6156 -1.1995 H 0 0 7.7183 1.0626 -2.0495 H 0 0 8.7389 -1.2640 0.4139 H 0 0 9.2173 -0.4679 -0.9861 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 26 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 27 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 28 1 0 10 11 1 0 11 29 1 0 11 30 1 0 11 31 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 32 1 0 15 33 1 0 16 17 1 0 16 34 1 0 16 35 1 0 17 18 1 0 17 36 1 0 17 37 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 2 0 20 21 1 0 20 22 1 0 21 40 1 0 21 41 1 0 22 42 1 0 22 43 1 0 M END > Phyto_00554 > Leonurine $$$$ Phyto_00555 SciTegic07211614013D 47 48 0 0 0 0 999 V2000 -3.6752 2.7921 -1.0841 C 0 0 -2.9025 2.3081 0.1446 C 0 0 -3.6669 2.6943 1.4125 C 0 0 -1.5389 2.9494 0.1652 C 0 0 -1.1910 3.7794 -0.7867 C 0 0 -2.7522 0.8098 0.0854 C 0 0 -3.8849 0.0014 0.0632 C 0 0 -3.7592 -1.3797 0.0029 C 0 0 -2.5027 -1.9581 -0.0239 C 0 0 -1.3596 -1.1387 0.0044 C 0 0 -1.5056 0.2534 0.0594 C 0 0 -0.0221 -1.7387 -0.0231 C 0 0 1.0759 -0.9468 0.0047 C 0 0 2.3678 -1.5264 -0.0218 C 0 0 2.4912 -2.7373 -0.0697 O 0 0 3.5657 -0.6624 0.0085 C 0 0 3.4262 0.7271 0.0577 C 0 0 4.5454 1.5288 0.0922 C 0 0 5.8125 0.9579 0.0660 C 0 0 5.9555 -0.4236 0.0109 C 0 0 4.8414 -1.2324 -0.0176 C 0 0 6.9131 1.7517 0.0939 O 0 0 -2.3736 -3.3077 -0.0768 O 0 0 -3.5794 -4.0741 -0.1028 C 0 0 -5.1185 0.5664 0.0955 O 0 0 -4.6615 2.3283 -1.0989 H 0 0 -3.7839 3.8759 -1.0412 H 0 0 -3.1307 2.5170 -1.9873 H 0 0 -3.1164 2.3495 2.2878 H 0 0 -3.7756 3.7780 1.4553 H 0 0 -4.6532 2.2305 1.3976 H 0 0 -0.8485 2.7246 0.9647 H 0 0 -1.8814 4.0042 -1.5862 H 0 0 -0.2138 4.2390 -0.7720 H 0 0 -4.6414 -2.0023 -0.0186 H 0 0 -0.6313 0.8871 0.0817 H 0 0 0.0873 -2.8123 -0.0655 H 0 0 0.9664 0.1268 0.0472 H 0 0 2.4420 1.1715 0.0731 H 0 0 4.4384 2.6026 0.1350 H 0 0 6.9417 -0.8634 -0.0093 H 0 0 4.9533 -2.3057 -0.0597 H 0 0 7.2293 2.0166 -0.7807 H 0 0 -4.1590 -3.8704 0.7976 H 0 0 -4.1645 -3.8012 -0.9811 H 0 0 -3.3345 -5.1354 -0.1449 H 0 0 -5.4833 0.7646 -0.7779 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 6 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 2 0 4 32 1 0 5 33 1 0 5 34 1 0 6 11 1 0 6 7 2 0 7 8 1 0 7 25 1 0 8 9 2 0 8 35 1 0 9 10 1 0 9 23 1 0 10 11 2 0 10 12 1 0 11 36 1 0 12 13 2 0 12 37 1 0 13 14 1 0 13 38 1 0 14 15 2 0 14 16 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 39 1 0 18 19 2 0 18 40 1 0 19 20 1 0 19 22 1 0 20 21 2 0 20 41 1 0 21 42 1 0 22 43 1 0 23 24 1 0 24 44 1 0 24 45 1 0 24 46 1 0 25 47 1 0 M END > Phyto_00555 > Licochalcone A $$$$ Phyto_00556 SciTegic07211614013D 87 92 0 0 0 0 999 V2000 -6.2177 2.3275 0.3067 C 0 0 -5.4633 1.0774 0.4692 N 0 0 -6.1686 0.1488 1.3670 C 0 0 -5.5490 -1.2402 1.2117 C 0 0 -4.0500 -1.1530 1.3444 C 0 0 -3.3405 -2.3199 1.5859 C 0 0 -1.9628 -2.2883 1.7108 C 0 0 -1.2879 -1.0768 1.5916 C 0 0 -2.0013 0.0853 1.3558 C 0 0 -3.3821 0.0481 1.2283 C 0 0 -4.1116 1.3411 0.9723 C 0 0 1 0 0 0 -4.1776 1.9069 1.9016 H 0 0 -3.3385 2.1605 -0.0630 C 0 0 -3.3454 1.4357 -1.3842 C 0 0 -2.3142 0.5714 -1.7027 C 0 0 -2.3211 -0.0985 -2.9108 C 0 0 -3.3579 0.1055 -3.8098 C 0 0 -4.3885 0.9775 -3.4903 C 0 0 -4.3800 1.6404 -2.2783 C 0 0 -3.3636 -0.5475 -5.0017 O 0 0 0.0658 -1.0346 1.7119 O 0 0 0.6695 0.1837 1.7057 C 0 0 0.7639 0.9213 2.8822 C 0 0 1.3797 2.1625 2.8704 C 0 0 1.9036 2.6631 1.6930 C 0 0 1.8049 1.9329 0.5231 C 0 0 1.1919 0.6940 0.5277 C 0 0 2.3723 2.4863 -0.7586 C 0 0 3.8539 2.1187 -0.8610 C 0 0 2 0 0 0 4.2606 2.5197 -1.7894 H 0 0 3.9943 0.6188 -0.8636 C 0 0 3.1024 -0.1246 -1.6230 C 0 0 3.1938 -1.5046 -1.6591 C 0 0 4.1874 -2.1494 -0.9288 C 0 0 5.0741 -1.4040 -0.1720 C 0 0 4.9777 -0.0194 -0.1401 C 0 0 5.9645 0.7462 0.7039 C 0 0 5.9669 2.2191 0.2938 C 0 0 4.5763 2.7003 0.2747 N 0 0 4.5277 4.1680 0.2337 C 0 0 4.2869 -3.5054 -0.9591 O 0 0 5.3317 -4.0967 -0.1842 C 0 0 2.3167 -2.2278 -2.4055 O 0 0 1.3749 -1.4946 -3.1914 C 0 0 0.2526 0.4252 4.0405 O 0 0 -1.2718 -3.4350 1.9494 O 0 0 -2.0323 -4.6397 2.0595 C 0 0 -6.3012 2.8294 1.2706 H 0 0 -5.6973 2.9769 -0.3973 H 0 0 -7.2142 2.1036 -0.0739 H 0 0 -7.2244 0.1110 1.0988 H 0 0 -6.0616 0.4844 2.3985 H 0 0 -5.8027 -1.6420 0.2308 H 0 0 -5.9430 -1.8991 1.9855 H 0 0 -3.8664 -3.2587 1.6773 H 0 0 -1.4793 1.0266 1.2665 H 0 0 -3.8110 3.1356 -0.1811 H 0 0 -2.3102 2.2934 0.2731 H 0 0 -1.5047 0.4169 -1.0047 H 0 0 -1.5175 -0.7766 -3.1574 H 0 0 -5.1965 1.1383 -4.1886 H 0 0 -5.1821 2.3194 -2.0291 H 0 0 -2.9156 -0.0705 -5.7136 H 0 0 1.4540 2.7371 3.7818 H 0 0 2.3875 3.6286 1.6863 H 0 0 1.1203 0.1236 -0.3866 H 0 0 2.2658 3.5711 -0.7646 H 0 0 1.8336 2.0636 -1.6067 H 0 0 2.3316 0.3771 -2.1892 H 0 0 5.8463 -1.9021 0.3955 H 0 0 6.9617 0.3295 0.5623 H 0 0 5.6835 0.6634 1.7538 H 0 0 6.5453 2.7987 1.0133 H 0 0 6.4038 2.3220 -0.6995 H 0 0 5.0434 4.5238 -0.6582 H 0 0 3.4887 4.4965 0.2081 H 0 0 5.0149 4.5726 1.1209 H 0 0 6.2960 -3.7246 -0.5303 H 0 0 5.1974 -3.8363 0.8657 H 0 0 5.2988 -5.1804 -0.2968 H 0 0 0.7103 -0.9349 -2.5333 H 0 0 1.9071 -0.8027 -3.8442 H 0 0 0.7892 -2.1869 -3.7960 H 0 0 0.8804 -0.1017 4.5537 H 0 0 -1.3609 -5.4771 2.2494 H 0 0 -2.7408 -4.5482 2.8827 H 0 0 -2.5752 -4.8129 1.1303 H 0 0 1 2 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 51 1 0 3 52 1 0 4 5 1 0 4 53 1 0 4 54 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 55 1 0 7 8 2 0 7 46 1 0 8 9 1 0 8 21 1 0 9 10 2 0 9 56 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 57 1 0 13 58 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 59 1 0 16 17 2 0 16 60 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 61 1 0 19 62 1 0 20 63 1 0 21 22 1 0 22 27 1 0 22 23 2 0 23 24 1 0 23 45 1 0 24 25 2 0 24 64 1 0 25 26 1 0 25 65 1 0 26 27 2 0 26 28 1 0 27 66 1 0 28 29 1 0 28 67 1 0 28 68 1 0 29 30 1 0 29 39 1 0 29 31 1 0 31 36 1 0 31 32 2 0 32 33 1 0 32 69 1 0 33 34 2 0 33 43 1 0 34 35 1 0 34 41 1 0 35 36 2 0 35 70 1 0 36 37 1 0 37 38 1 0 37 71 1 0 37 72 1 0 38 39 1 0 38 73 1 0 38 74 1 0 39 40 1 0 40 75 1 0 40 76 1 0 40 77 1 0 41 42 1 0 42 78 1 0 42 79 1 0 42 80 1 0 43 44 1 0 44 81 1 0 44 82 1 0 44 83 1 0 45 84 1 0 46 47 1 0 47 85 1 0 47 86 1 0 47 87 1 0 M END > Phyto_00556 > Liensinine $$$$ Phyto_00557 SciTegic07211614013D 26 27 0 0 0 0 999 V2000 5.2256 0.0822 -0.3699 C 0 0 3.8571 0.7523 -0.5074 C 0 0 2.9024 0.1829 0.5440 C 0 0 1.5545 0.8430 0.4086 C 0 0 0.4599 0.0974 0.2441 C 0 0 -0.9168 0.6054 0.0987 C 0 0 -1.4867 1.8715 0.0826 C 0 0 -2.8524 2.0062 -0.0776 C 0 0 -3.6582 0.8882 -0.2219 C 0 0 -3.1098 -0.3788 -0.2080 C 0 0 -1.7356 -0.5336 -0.0541 C 0 0 -0.8358 -1.6946 0.0116 C 0 0 -1.1743 -2.8586 -0.0792 O 0 0 0.4236 -1.2568 0.1826 O 0 0 5.9057 0.4878 -1.1189 H 0 0 5.6256 0.2738 0.6258 H 0 0 5.1205 -0.9925 -0.5186 H 0 0 3.4571 0.5607 -1.5031 H 0 0 3.9622 1.8270 -0.3586 H 0 0 3.3024 0.3745 1.5397 H 0 0 2.7973 -0.8918 0.3953 H 0 0 1.4742 1.9194 0.4446 H 0 0 -0.8649 2.7474 0.1945 H 0 0 -3.2956 2.9910 -0.0900 H 0 0 -4.7242 1.0089 -0.3459 H 0 0 -3.7441 -1.2456 -0.3207 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 18 1 0 2 19 1 0 3 4 1 0 3 20 1 0 3 21 1 0 4 5 2 0 4 22 1 0 5 14 1 0 5 6 1 0 6 11 1 0 6 7 2 0 7 8 1 0 7 23 1 0 8 9 2 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 2 0 10 26 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > Phyto_00557 > Z-Ligustilide $$$$ Phyto_00558 SciTegic07211614013D 22 22 0 0 0 0 999 V2000 -2.4495 1.4453 0.0002 C 0 0 -1.1444 0.6918 0.0002 C 0 0 -1.1444 -0.6918 -0.0001 C 0 0 0.0000 -1.3525 -0.0001 N 0 0 1.1444 -0.6918 -0.0002 C 0 0 1.1444 0.6918 0.0001 C 0 0 0.0000 1.3525 0.0001 N 0 0 2.4495 1.4453 -0.0004 C 0 0 2.4495 -1.4453 0.0003 C 0 0 -2.4495 -1.4453 -0.0001 C 0 0 -2.7643 1.6267 1.0278 H 0 0 -2.3190 2.3979 -0.5134 H 0 0 -3.2090 0.8564 -0.5139 H 0 0 2.7643 1.6274 1.0271 H 0 0 3.2090 0.8560 -0.5142 H 0 0 2.3190 2.3975 -0.5146 H 0 0 2.7643 -1.6274 -1.0272 H 0 0 3.2090 -0.8560 0.5140 H 0 0 2.3190 -2.3975 0.5145 H 0 0 -2.7641 -1.6269 1.0276 H 0 0 -3.2091 -0.8563 -0.5139 H 0 0 -2.3191 -2.3978 -0.5138 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 8 14 1 0 8 15 1 0 8 16 1 0 9 17 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 10 22 1 0 M END > Phyto_00558 > Ligustrazine $$$$ Phyto_00559 SciTegic07211614013D 26 26 0 0 0 0 999 V2000 -3.5991 0.0771 0.0385 C 0 0 -2.0928 0.0341 0.0315 C 0 0 -1.4533 1.1588 0.0718 C 0 0 0.0428 1.2763 0.0607 C 0 0 0.6831 -0.0664 0.4162 C 0 0 1 0 0 0 0.5116 -0.2822 1.4707 H 0 0 0.0352 -1.1575 -0.4455 C 0 0 -1.4274 -1.3099 -0.0222 C 0 0 2.1637 -0.0150 0.1396 C 0 0 3.0188 -0.2278 1.1089 C 0 0 2.6604 0.2811 -1.2520 C 0 0 -3.9587 0.0483 1.0671 H 0 0 -3.9386 0.9961 -0.4394 H 0 0 -3.9896 -0.7819 -0.5071 H 0 0 -2.0324 2.0693 0.1164 H 0 0 0.3741 1.5786 -0.9327 H 0 0 0.3515 2.0284 0.7867 H 0 0 0.5598 -2.1013 -0.2972 H 0 0 0.0846 -0.8721 -1.4963 H 0 0 -1.9478 -1.9422 -0.7416 H 0 0 -1.4719 -1.7747 0.9628 H 0 0 4.0799 -0.1910 0.9107 H 0 0 2.6628 -0.4400 2.1062 H 0 0 1.8099 0.4286 -1.9177 H 0 0 3.2700 1.1846 -1.2357 H 0 0 3.2605 -0.5557 -1.6093 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 8 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 7 1 0 5 9 1 0 7 8 1 0 7 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 10 2 0 9 11 1 0 10 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 11 26 1 0 M END > Phyto_00559 > (+)-Limonene $$$$ Phyto_00560 SciTegic07211614013D 64 70 0 0 0 0 999 V2000 1.8103 -0.1075 -1.4724 C 0 0 1.8555 0.0624 0.0468 C 0 0 1 0 0 0 1.3046 1.4200 0.4167 C 0 0 -0.2087 1.4660 0.6167 C 0 0 -0.8780 0.2235 0.0785 C 0 0 1 0 0 0 -0.5374 0.1197 -0.9788 H 0 0 -0.3964 -1.0235 0.8218 C 0 0 2 0 0 0 1.1271 -1.1027 0.7067 C 0 0 1 0 0 0 1.8699 -2.4305 0.7592 C 0 0 2 0 0 0 1.3358 -3.3759 0.7326 H 0 0 1.7418 -1.5979 1.9237 O 0 0 3.2734 -2.4386 0.1754 C 0 0 3.7968 -3.4862 -0.1265 O 0 0 3.9188 -1.2851 -0.0002 O 0 0 3.3437 -0.0276 0.3955 C 0 0 1 0 0 0 3.4460 0.1031 1.4702 H 0 0 4.0693 1.0858 -0.3150 C 0 0 4.4505 1.0992 -1.6050 C 0 0 5.0669 2.2664 -1.8532 O 0 0 5.0877 3.0087 -0.7342 C 0 0 4.4747 2.3192 0.2447 C 0 0 -1.0865 -2.2520 0.2904 C 0 0 -0.4951 -3.2809 0.0874 O 0 0 -2.5901 -2.1875 -0.0052 C 0 0 -2.7551 -0.9822 -0.9015 C 0 0 2 0 0 0 -2.0335 -1.0814 -1.7383 H 0 0 -2.3671 0.2783 -0.0688 C 0 0 1 0 0 0 -3.1697 0.3332 1.2210 C 0 0 -2.8148 1.5574 1.9221 O 0 0 -2.7192 2.6669 1.1669 C 0 0 -2.2892 3.6899 1.6818 O 0 0 -3.1262 2.6871 -0.2792 C 0 0 -2.9418 1.3615 -0.9929 C 0 0 2 0 0 0 -2.3087 1.4748 -1.8624 H 0 0 -4.2277 0.8156 -1.3759 O 0 0 -4.1075 -0.6253 -1.4825 C 0 0 -4.1519 -1.0172 -2.9695 C 0 0 -5.2519 -1.3210 -0.7476 C 0 0 -0.6875 -0.9255 2.3312 C 0 0 2.2820 0.7522 -1.9484 H 0 0 2.3438 -1.0159 -1.7525 H 0 0 0.7730 -0.1800 -1.7992 H 0 0 1.5643 2.1444 -0.3693 H 0 0 1.7875 1.7656 1.3429 H 0 0 -0.6006 2.3412 0.0756 H 0 0 -0.4368 1.6078 1.6727 H 0 0 4.2879 0.3062 -2.3199 H 0 0 5.5196 3.9939 -0.6377 H 0 0 4.3237 2.6443 1.2635 H 0 0 -2.8897 -3.0969 -0.5281 H 0 0 -3.1453 -2.0848 0.9204 H 0 0 -3.0608 -0.5336 1.8389 H 0 0 -4.2390 0.4268 0.9622 H 0 0 -2.5380 3.4511 -0.8040 H 0 0 -4.1805 2.9824 -0.3503 H 0 0 -3.9880 -2.0903 -3.0675 H 0 0 -5.1263 -0.7591 -3.3843 H 0 0 -3.3729 -0.4798 -3.5102 H 0 0 -5.2443 -1.0235 0.3010 H 0 0 -6.2014 -1.0345 -1.1998 H 0 0 -5.1264 -2.4013 -0.8197 H 0 0 -1.7634 -0.9767 2.4978 H 0 0 -0.1999 -1.7511 2.8496 H 0 0 -0.3051 0.0206 2.7143 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 8 1 0 2 15 1 0 2 3 1 0 3 4 1 0 3 43 1 0 3 44 1 0 4 5 1 0 4 45 1 0 4 46 1 0 5 6 1 0 5 27 1 0 5 7 1 0 7 8 1 0 7 22 1 0 7 39 1 0 8 11 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 21 1 0 17 18 2 0 18 19 1 0 18 47 1 0 19 20 1 0 20 21 2 0 20 48 1 0 21 49 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 50 1 0 24 51 1 0 25 26 1 0 25 36 1 0 25 27 1 0 27 33 1 0 27 28 1 0 28 29 1 0 28 52 1 0 28 53 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 54 1 0 32 55 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 37 56 1 0 37 57 1 0 37 58 1 0 38 59 1 0 38 60 1 0 38 61 1 0 39 62 1 0 39 63 1 0 39 64 1 0 M END > Phyto_00560 > Limonin $$$$ Phyto_00561 SciTegic07211614013D 29 28 0 0 0 0 999 V2000 -3.0260 -1.3723 -0.1206 C 0 0 -3.0112 0.1315 -0.0243 C 0 0 -1.9214 0.7531 0.3528 C 0 0 -0.6495 -0.0240 0.5754 C 0 0 0.4713 0.5782 -0.2742 C 0 0 1.7626 -0.2107 -0.0482 C 0 0 1.5455 -1.6706 -0.4510 C 0 0 2.8667 0.3825 -0.8850 C 0 0 3.9452 0.8523 -0.3087 C 0 0 2.1246 -0.1463 1.3327 O 0 0 -4.2501 0.9204 -0.3619 C 0 0 -2.7205 -1.8005 0.8340 H 0 0 -4.0328 -1.7109 -0.3651 H 0 0 -2.3353 -1.6932 -0.9005 H 0 0 -1.9345 1.8223 0.5042 H 0 0 -0.8042 -1.0641 0.2884 H 0 0 -0.3734 0.0251 1.6288 H 0 0 0.6260 1.6183 0.0128 H 0 0 0.1952 0.5292 -1.3275 H 0 0 2.4655 -2.2326 -0.2900 H 0 0 0.7470 -2.0996 0.1543 H 0 0 1.2694 -1.7197 -1.5043 H 0 0 2.7687 0.4202 -1.9599 H 0 0 4.0431 0.8146 0.7662 H 0 0 4.7383 1.2734 -0.9087 H 0 0 2.2781 0.7514 1.6577 H 0 0 -4.0494 1.9842 -0.2345 H 0 0 -4.5344 0.7255 -1.3959 H 0 0 -5.0625 0.6221 0.3007 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 1 0 6 8 1 0 6 10 1 0 7 20 1 0 7 21 1 0 7 22 1 0 8 9 2 0 8 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 M END > Phyto_00561 > Linalool $$$$ Phyto_00562 SciTegic07211614013D 34 33 0 0 0 0 999 V2000 3.1494 -1.7380 -0.2976 C 0 0 3.6338 -0.3364 -0.0295 C 0 0 2.8101 0.6752 -0.1479 C 0 0 1.3513 0.4294 -0.4354 C 0 0 0.4981 1.1201 0.6304 C 0 0 -0.9830 0.8706 0.3386 C 0 0 -1.8385 1.6624 1.3295 C 0 0 -1.3001 1.3151 -1.0660 C 0 0 -1.7610 0.4527 -1.9377 C 0 0 -1.2711 -0.5460 0.4745 O 0 0 -2.5360 -0.9349 0.2500 C 0 0 -3.3748 -0.1187 -0.0501 O 0 0 -2.9101 -2.3896 0.3724 C 0 0 5.0660 -0.0986 0.3748 C 0 0 2.7144 -1.7874 -1.2958 H 0 0 3.9880 -2.4311 -0.2320 H 0 0 2.3952 -2.0093 0.4411 H 0 0 3.1764 1.6854 -0.0396 H 0 0 1.1536 -0.6424 -0.4206 H 0 0 1.1017 0.8314 -1.4173 H 0 0 0.6957 2.1920 0.6156 H 0 0 0.7477 0.7181 1.6123 H 0 0 -2.8936 1.4846 1.1216 H 0 0 -1.6092 1.3409 2.3454 H 0 0 -1.6222 2.7259 1.2274 H 0 0 -1.1473 2.3448 -1.3540 H 0 0 -1.9138 -0.5769 -1.6497 H 0 0 -1.9925 0.7723 -2.9430 H 0 0 -2.0293 -2.9693 0.6485 H 0 0 -3.6759 -2.5046 1.1395 H 0 0 -3.2957 -2.7472 -0.5824 H 0 0 5.2289 0.9687 0.5242 H 0 0 5.2749 -0.6314 1.3025 H 0 0 5.7300 -0.4612 -0.4098 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 19 1 0 4 20 1 0 5 6 1 0 5 21 1 0 5 22 1 0 6 7 1 0 6 8 1 0 6 10 1 0 7 23 1 0 7 24 1 0 7 25 1 0 8 9 2 0 8 26 1 0 9 27 1 0 9 28 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 29 1 0 13 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 14 34 1 0 M END > Phyto_00562 > Linalyl acetate $$$$ Phyto_00563 SciTegic07211614013D 74 78 0 0 0 0 999 V2000 7.2670 -2.4286 -0.1360 C 0 0 5.7573 -2.2276 0.0094 C 0 0 1 0 0 0 5.4389 -1.3969 -0.6205 H 0 0 5.0286 -3.5033 -0.4208 C 0 0 1 0 0 0 5.3773 -4.3426 0.1810 H 0 0 3.5223 -3.3155 -0.2156 C 0 0 2 0 0 0 3.1649 -2.5086 -0.8554 H 0 0 3.2581 -2.9616 1.2511 C 0 0 2 0 0 0 2.1943 -2.7720 1.3942 H 0 0 4.0552 -1.7068 1.6167 C 0 0 1 0 0 0 3.9047 -1.4749 2.6711 H 0 0 5.4442 -1.9387 1.3734 O 0 0 3.6084 -0.6088 0.8187 O 0 0 4.2120 0.6409 1.1595 C 0 0 3.6624 1.7385 0.2462 C 0 0 2 0 0 0 3.8114 1.4532 -0.7953 H 0 0 4.3982 3.0515 0.5261 C 0 0 2 0 0 0 4.2845 3.3158 1.5775 H 0 0 3.8018 4.1585 -0.3487 C 0 0 1 0 0 0 3.9617 3.9185 -1.3998 H 0 0 2.2996 4.2626 -0.0677 C 0 0 2 0 0 0 2.1426 4.5530 0.9711 H 0 0 1.6449 2.9028 -0.3247 C 0 0 1 0 0 0 1.7671 2.6330 -1.3737 H 0 0 2.2666 1.9132 0.4977 O 0 0 0.2528 2.9772 -0.0109 O 0 0 -0.4998 1.8807 -0.2830 C 0 0 0.0970 0.7589 -0.8473 C 0 0 -0.6594 -0.3654 -1.1236 C 0 0 -2.0308 -0.3604 -0.8411 C 0 0 -2.6327 0.7772 -0.2758 C 0 0 -1.8573 1.8924 -0.0006 C 0 0 -3.9558 0.7722 -0.0079 O 0 0 -4.7348 -0.2912 -0.2619 C 0 0 -4.2499 -1.4391 -0.8073 C 0 0 -2.8743 -1.5338 -1.1250 C 0 0 -2.4051 -2.5484 -1.6149 O 0 0 -6.1715 -0.2117 0.0624 C 0 0 -7.0097 -1.3001 -0.1959 C 0 0 -8.3494 -1.2238 0.1142 C 0 0 -8.8706 -0.0624 0.6718 C 0 0 -8.0419 1.0242 0.9251 C 0 0 -6.6999 0.9542 0.6238 C 0 0 -10.1929 0.0108 0.9704 O 0 0 -10.9873 -1.1421 0.6843 C 0 0 -0.0778 -1.4635 -1.6693 O 0 0 1.7192 5.2427 -0.9305 O 0 0 4.4330 5.4031 -0.0411 O 0 0 5.7854 2.8962 0.2201 O 0 0 3.6673 -4.0472 2.0854 O 0 0 2.8400 -4.5265 -0.5474 O 0 0 5.2939 -3.7626 -1.8008 O 0 0 7.5852 -3.2596 0.4936 H 0 0 7.5057 -2.6490 -1.1765 H 0 0 7.7858 -1.5206 0.1713 H 0 0 3.9837 0.8837 2.1973 H 0 0 5.2922 0.5694 1.0322 H 0 0 1.1544 0.7642 -1.0668 H 0 0 -2.3107 2.7712 0.4337 H 0 0 -4.9104 -2.2724 -0.9968 H 0 0 -6.6064 -2.2011 -0.6340 H 0 0 -8.9969 -2.0659 -0.0810 H 0 0 -8.4511 1.9248 1.3585 H 0 0 -6.0565 1.7990 0.8212 H 0 0 -12.0216 -0.9506 0.9700 H 0 0 -10.9396 -1.3607 -0.3825 H 0 0 -10.6067 -1.9944 1.2472 H 0 0 -0.0747 -1.4674 -2.6363 H 0 0 0.7675 5.3614 -0.8070 H 0 0 4.1033 6.1500 -0.5593 H 0 0 6.3136 3.6914 0.3743 H 0 0 3.5331 -3.8896 3.0300 H 0 0 1.8801 -4.4791 -0.4403 H 0 0 6.2309 -3.8873 -2.0045 H 0 0 1 2 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 52 1 0 6 7 1 0 6 8 1 0 6 51 1 0 8 9 1 0 8 10 1 0 8 50 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 56 1 0 14 57 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 49 1 0 19 20 1 0 19 21 1 0 19 48 1 0 21 22 1 0 21 23 1 0 21 47 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 32 1 0 27 28 2 0 28 29 1 0 28 58 1 0 29 30 2 0 29 46 1 0 30 36 1 0 30 31 1 0 31 32 2 0 31 33 1 0 32 59 1 0 33 34 1 0 34 35 2 0 34 38 1 0 35 36 1 0 35 60 1 0 36 37 2 0 38 43 1 0 38 39 2 0 39 40 1 0 39 61 1 0 40 41 2 0 40 62 1 0 41 42 1 0 41 44 1 0 42 43 2 0 42 63 1 0 43 64 1 0 44 45 1 0 45 65 1 0 45 66 1 0 45 67 1 0 46 68 1 0 47 69 1 0 48 70 1 0 49 71 1 0 50 72 1 0 51 73 1 0 52 74 1 0 M END > Phyto_00563 > Linarin $$$$ Phyto_00564 SciTegic07211614013D 34 36 0 0 0 0 999 V2000 2.6917 2.2328 -0.6925 C 0 0 1.4157 1.7823 -0.0134 C 0 0 1.4875 0.8732 0.9234 C 0 0 2.8056 0.1761 1.1856 C 0 0 2.8299 -1.0767 0.2807 C 0 0 1.4463 -1.2080 -0.3128 C 0 0 0.9054 -0.3345 -1.1643 C 0 0 -0.5613 -0.6840 -1.2685 C 0 0 2 0 0 0 -0.8975 -0.7073 -2.2918 H 0 0 -1.3648 0.3001 -0.4445 C 0 0 -1.0742 1.5558 -0.0759 C 0 0 0.1152 2.4110 -0.4098 C 0 0 -2.0838 2.0062 0.7076 O 0 0 -3.0262 1.0632 0.8212 C 0 0 -2.6289 -0.0112 0.1242 C 0 0 -3.3827 -1.3073 -0.0275 C 0 0 -0.6938 -1.9990 -0.6366 O 0 0 0.4548 -2.2254 0.0358 C 0 0 0.6381 -3.1396 0.8152 O 0 0 3.1268 3.0621 -0.1348 H 0 0 3.3993 1.4043 -0.7227 H 0 0 2.4676 2.5565 -1.7089 H 0 0 0.6211 0.6154 1.5098 H 0 0 2.8701 -0.1187 2.2330 H 0 0 3.6343 0.8367 0.9309 H 0 0 3.0673 -1.9604 0.8731 H 0 0 3.5662 -0.9512 -0.5132 H 0 0 1.4162 0.4660 -1.6789 H 0 0 0.1263 2.5921 -1.4846 H 0 0 0.0160 3.3664 0.1053 H 0 0 -3.9473 1.1520 1.3780 H 0 0 -4.0325 -1.2496 -0.9007 H 0 0 -2.6750 -2.1265 -0.1546 H 0 0 -3.9859 -1.4832 0.8632 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 12 1 0 2 3 2 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 18 1 0 6 7 2 0 7 8 1 0 7 28 1 0 8 9 1 0 8 10 1 0 8 17 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 13 1 0 12 29 1 0 12 30 1 0 13 14 1 0 14 15 2 0 14 31 1 0 15 16 1 0 16 32 1 0 16 33 1 0 16 34 1 0 17 18 1 0 18 19 2 0 M END > Phyto_00564 > Linderalactone $$$$ Phyto_00565 SciTegic07211614013D 35 38 0 0 0 0 999 V2000 0.1269 2.7516 -1.1285 C 0 0 -0.6594 1.9474 -0.0998 C 0 0 -1.9245 1.7960 -0.3335 C 0 0 -2.9977 1.1210 0.4343 C 0 0 -2.6068 -0.0767 1.2706 C 0 0 -1.7741 -1.0838 0.4858 C 0 0 2 0 0 0 -1.5650 -0.8521 -0.9934 C 0 0 -0.2760 -0.9907 -1.3087 O 0 0 -2.4419 -0.5884 -1.7812 O 0 0 -1.5523 -2.3996 1.0048 O 0 0 -0.4063 -1.5588 1.0259 C 0 0 1 0 0 0 -0.0143 -1.2174 1.9904 H 0 0 0.5266 -1.4376 -0.1890 C 0 0 2 0 0 0 0.9802 -2.3983 -0.4122 H 0 0 1.5887 -0.4060 0.1045 C 0 0 2.9734 -0.5322 -0.1481 C 0 0 3.6676 -1.7191 -0.7657 C 0 0 3.5540 0.6111 0.2578 C 0 0 2.5986 1.4181 0.7446 O 0 0 1.4042 0.8075 0.6477 C 0 0 0.0893 1.4115 1.0832 C 0 0 -0.5432 3.0777 -1.9240 H 0 0 0.5701 3.6231 -0.6467 H 0 0 0.9159 2.1291 -1.5504 H 0 0 -2.2508 2.2728 -1.2845 H 0 0 -3.7692 0.7998 -0.2767 H 0 0 -3.4715 1.8576 1.0949 H 0 0 -3.5225 -0.5789 1.6127 H 0 0 -2.0643 0.2444 2.1589 H 0 0 3.7017 -1.5972 -1.8483 H 0 0 4.6830 -1.7895 -0.3757 H 0 0 3.1200 -2.6288 -0.5196 H 0 0 4.6059 0.8382 0.1983 H 0 0 0.2924 2.2324 1.7778 H 0 0 -0.4913 0.6596 1.6002 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 21 1 0 2 3 2 0 3 4 1 0 3 25 1 0 4 5 1 0 4 26 1 0 4 27 1 0 5 6 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 7 9 2 0 8 13 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 18 2 0 17 30 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 20 21 1 0 21 34 1 0 21 35 1 0 M END > Phyto_00565 > Linderane $$$$ Phyto_00566 SciTegic07211614013D 31 33 0 0 0 0 999 V2000 -0.1509 1.6801 -0.4601 C 0 0 -0.5035 0.4882 0.4419 C 0 0 2 0 0 0 -0.3296 0.7561 1.4840 H 0 0 0.3168 -0.6269 0.0933 O 0 0 1.6587 -0.4578 0.0491 C 0 0 2.2186 0.8198 -0.1290 C 0 0 1.3228 1.9798 -0.2518 C 0 0 1.7400 3.1175 -0.1894 O 0 0 3.6062 0.9811 -0.1815 C 0 0 4.4210 -0.1077 -0.0548 C 0 0 3.8749 -1.3760 0.1268 C 0 0 2.4998 -1.5512 0.1787 C 0 0 4.6949 -2.4493 0.2546 O 0 0 -1.9536 0.1249 0.2512 C 0 0 -2.3245 -0.7150 -0.7826 C 0 0 -3.6531 -1.0495 -0.9594 C 0 0 -4.6155 -0.5424 -0.0984 C 0 0 -4.2407 0.2998 0.9384 C 0 0 -2.9107 0.6313 1.1110 C 0 0 -5.9232 -0.8697 -0.2706 O 0 0 -0.3337 1.4229 -1.5034 H 0 0 -0.7492 2.5472 -0.1802 H 0 0 4.0325 1.9634 -0.3218 H 0 0 5.4932 0.0154 -0.0953 H 0 0 2.0854 -2.5385 0.3202 H 0 0 4.9146 -2.8784 -0.5836 H 0 0 -1.5750 -1.1095 -1.4526 H 0 0 -3.9419 -1.7089 -1.7646 H 0 0 -4.9880 0.6961 1.6098 H 0 0 -2.6185 1.2868 1.9180 H 0 0 -6.1964 -1.6636 0.2091 H 0 0 1 7 1 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 4 1 0 2 14 1 0 4 5 1 0 5 12 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 2 0 9 23 1 0 10 11 1 0 10 24 1 0 11 12 2 0 11 13 1 0 12 25 1 0 13 26 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 27 1 0 16 17 2 0 16 28 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 29 1 0 19 30 1 0 20 31 1 0 M END > Phyto_00566 > Liquiritigenin $$$$ Phyto_00567 SciTegic07211614013D 52 55 0 0 0 0 999 V2000 3.1637 0.6652 -1.7365 C 0 0 2.8083 1.1523 -0.3241 C 0 0 2 0 0 0 3.3027 2.1047 -0.1327 H 0 0 3.2453 0.1874 0.6327 O 0 0 4.5322 -0.2294 0.5941 C 0 0 5.2901 -0.1201 -0.5852 C 0 0 4.6691 0.4727 -1.7794 C 0 0 5.3257 0.7909 -2.7488 O 0 0 6.6139 -0.5683 -0.6175 C 0 0 7.1743 -1.1097 0.5041 C 0 0 6.4327 -1.2161 1.6782 C 0 0 5.1173 -0.7781 1.7240 C 0 0 7.0015 -1.7531 2.7867 O 0 0 1.3158 1.3294 -0.2140 C 0 0 0.7508 2.5732 -0.4276 C 0 0 -0.6171 2.7382 -0.3273 C 0 0 -1.4240 1.6546 -0.0118 C 0 0 -0.8541 0.4090 0.2077 C 0 0 0.5137 0.2479 0.1001 C 0 0 -2.7699 1.8143 0.0874 O 0 0 -3.5384 0.6551 0.4155 C 0 0 1 0 0 0 -3.1590 0.2167 1.3385 H 0 0 -5.0052 1.0510 0.6035 C 0 0 1 0 0 0 -5.3737 1.5262 -0.3056 H 0 0 -5.8329 -0.2047 0.8948 C 0 0 2 0 0 0 -5.4981 -0.6521 1.8307 H 0 0 -5.6416 -1.2055 -0.2489 C 0 0 1 0 0 0 -6.0231 -0.7769 -1.1757 H 0 0 -4.1502 -1.5142 -0.4040 C 0 0 2 0 0 0 -3.7788 -1.9810 0.5083 H 0 0 -3.4360 -0.2997 -0.6428 O 0 0 -3.9463 -2.4667 -1.5839 C 0 0 -2.5707 -2.8467 -1.6572 O 0 0 -6.3504 -2.4104 0.0473 O 0 0 -7.2146 0.1453 0.9977 O 0 0 -5.1172 1.9628 1.6981 O 0 0 2.6625 -0.2811 -1.9399 H 0 0 2.8625 1.4103 -2.4728 H 0 0 7.1916 -0.4864 -1.5263 H 0 0 8.1967 -1.4572 0.4805 H 0 0 4.5501 -0.8642 2.6390 H 0 0 7.4424 -1.1068 3.3550 H 0 0 1.3793 3.4163 -0.6735 H 0 0 -1.0580 3.7098 -0.4946 H 0 0 -1.4797 -0.4351 0.4578 H 0 0 0.9574 -0.7228 0.2658 H 0 0 -4.5618 -3.3554 -1.4440 H 0 0 -4.2349 -1.9668 -2.5085 H 0 0 -2.3679 -3.4516 -2.3839 H 0 0 -7.3030 -2.2886 0.1608 H 0 0 -7.4088 0.7773 1.7033 H 0 0 -4.6141 2.7804 1.5819 H 0 0 1 7 1 0 1 2 1 0 1 37 1 0 1 38 1 0 2 3 1 0 2 4 1 0 2 14 1 0 4 5 1 0 5 12 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 2 0 9 39 1 0 10 11 1 0 10 40 1 0 11 12 2 0 11 13 1 0 12 41 1 0 13 42 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 43 1 0 16 17 2 0 16 44 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 45 1 0 19 46 1 0 20 21 1 0 21 22 1 0 21 31 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 36 1 0 25 26 1 0 25 27 1 0 25 35 1 0 27 28 1 0 27 29 1 0 27 34 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 1 0 32 47 1 0 32 48 1 0 33 49 1 0 34 50 1 0 35 51 1 0 36 52 1 0 M END > Phyto_00567 > Liquiritin $$$$ Phyto_00568 SciTegic07211614013D 61 64 0 0 0 0 999 V2000 -5.0108 -0.9961 -1.5935 C 0 0 -4.7094 -2.2998 -1.9409 C 0 0 -4.9538 -3.3293 -1.0462 C 0 0 -5.4974 -3.0468 0.2032 C 0 0 -5.7920 -1.7372 0.5471 C 0 0 -5.5457 -0.7148 -0.3501 C 0 0 -5.8667 0.7088 0.0257 C 0 0 -4.6478 1.3468 0.6952 C 0 0 2 0 0 0 -4.3355 0.7339 1.5408 H 0 0 -5.0067 2.7275 1.1810 C 0 0 -4.4716 3.6964 0.6965 O 0 0 -5.9209 2.8809 2.1518 O 0 0 -3.5786 1.4368 -0.2485 O 0 0 -2.3228 1.3684 0.2402 C 0 0 -2.1417 1.2359 1.4358 O 0 0 -1.2142 1.4510 -0.6398 C 0 0 0.0432 1.3826 -0.1504 C 0 0 1.1923 1.4682 -1.0625 C 0 0 2.4924 1.3978 -0.5601 C 0 0 3.0312 1.2280 0.8471 C 0 0 1 0 0 0 2.5034 0.4324 1.3730 H 0 0 4.5029 0.8327 0.5797 C 0 0 2 0 0 0 5.1626 1.2690 1.3296 H 0 0 4.7536 1.4055 -0.7150 O 0 0 3.5819 1.4807 -1.4068 C 0 0 3.3621 1.6281 -2.7818 C 0 0 2.0718 1.6969 -3.2852 C 0 0 0.9870 1.6150 -2.4404 C 0 0 4.4208 1.7037 -3.6292 O 0 0 4.6555 -0.6662 0.5438 C 0 0 5.0392 -1.3478 1.6837 C 0 0 5.1800 -2.7259 1.6525 C 0 0 4.9343 -3.4207 0.4721 C 0 0 4.5500 -2.7314 -0.6668 C 0 0 4.4059 -1.3571 -0.6274 C 0 0 5.0707 -4.7733 0.4365 O 0 0 5.5570 -3.3980 2.7730 O 0 0 2.9512 2.5226 1.6144 C 0 0 3.9603 3.0437 2.0268 O 0 0 1.7590 3.0967 1.8396 O 0 0 -5.7387 -4.0537 1.0848 O 0 0 -4.6634 -4.6130 -1.3886 O 0 0 -4.8243 -0.1951 -2.2935 H 0 0 -4.2878 -2.5164 -2.9113 H 0 0 -6.2143 -1.5154 1.5161 H 0 0 -6.7090 0.7209 0.7174 H 0 0 -6.1249 1.2720 -0.8711 H 0 0 -6.1180 3.7857 2.4302 H 0 0 -1.3749 1.5642 -1.7017 H 0 0 0.2039 1.2649 0.9110 H 0 0 1.9163 1.8115 -4.3477 H 0 0 -0.0159 1.6674 -2.8376 H 0 0 4.7162 0.8472 -3.9670 H 0 0 5.2296 -0.8061 2.5984 H 0 0 4.3588 -3.2683 -1.5842 H 0 0 4.1017 -0.8215 -1.5145 H 0 0 4.2622 -5.2561 0.6566 H 0 0 4.8181 -3.6842 3.3273 H 0 0 1.7581 3.9264 2.3364 H 0 0 -6.6216 -4.4407 1.0080 H 0 0 -5.3924 -5.0795 -1.8199 H 0 0 1 6 1 0 1 2 2 0 1 43 1 0 2 3 1 0 2 44 1 0 3 4 2 0 3 42 1 0 4 5 1 0 4 41 1 0 5 6 2 0 5 45 1 0 6 7 1 0 7 8 1 0 7 46 1 0 7 47 1 0 8 9 1 0 8 10 1 0 8 13 1 0 10 11 2 0 10 12 1 0 12 48 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 49 1 0 17 18 1 0 17 50 1 0 18 28 1 0 18 19 2 0 19 25 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 38 1 0 22 23 1 0 22 24 1 0 22 30 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 27 51 1 0 28 52 1 0 29 53 1 0 30 35 1 0 30 31 2 0 31 32 1 0 31 54 1 0 32 33 2 0 32 37 1 0 33 34 1 0 33 36 1 0 34 35 2 0 34 55 1 0 35 56 1 0 36 57 1 0 37 58 1 0 38 39 2 0 38 40 1 0 40 59 1 0 41 60 1 0 42 61 1 0 M END > Phyto_00568 > Lithospermic acid $$$$ Phyto_00569 SciTegic07211614013D 50 52 0 0 0 0 999 V2000 -2.7948 -3.3327 0.4966 C 0 0 -2.8270 -1.9164 -0.0815 C 0 0 1 0 0 0 -2.5456 -1.9367 -1.1344 H 0 0 -4.2347 -1.3143 0.0765 C 0 0 2 0 0 0 -4.6307 -1.0297 -0.8983 H 0 0 -4.0820 -0.0662 0.9697 C 0 0 -2.5990 0.3504 0.7990 C 0 0 1 0 0 0 -2.2529 0.9421 1.6464 H 0 0 -1.8676 -1.0049 0.7030 C 0 0 2 0 0 0 -1.6864 -1.4105 1.6984 H 0 0 -0.5598 -0.8344 -0.0629 C 0 0 1 0 0 0 -0.0558 -1.7976 -0.1420 H 0 0 -0.8461 -0.3263 -1.3930 O 0 0 -1.6364 0.7583 -1.4703 C 0 0 -2.4645 1.1125 -0.4866 C 0 0 -3.2599 2.2697 -0.6652 C 0 0 -3.1768 2.9121 -1.6952 O 0 0 -4.1103 2.6605 0.3067 O 0 0 0.2822 0.0893 0.6297 O 0 0 1.5804 0.2386 0.0514 C 0 0 1 0 0 0 1.4811 0.5124 -0.9990 H 0 0 2.3473 1.3355 0.7946 C 0 0 1 0 0 0 2.4107 1.0825 1.8529 H 0 0 3.7581 1.4481 0.2085 C 0 0 2 0 0 0 3.6955 1.7501 -0.8370 H 0 0 4.4505 0.0854 0.3077 C 0 0 1 0 0 0 4.5574 -0.1934 1.3560 H 0 0 3.6024 -0.9632 -0.4167 C 0 0 2 0 0 0 3.5297 -0.7052 -1.4732 H 0 0 2.2939 -0.9950 0.1569 O 0 0 4.2572 -2.3383 -0.2711 C 0 0 3.5302 -3.2962 -1.0431 O 0 0 5.7415 0.1604 -0.3004 O 0 0 4.5054 2.4188 0.9443 O 0 0 1.6658 2.5822 0.6416 O 0 0 -5.1047 -2.2606 0.7006 O 0 0 -3.4864 -3.9672 -0.0577 H 0 0 -1.7856 -3.7361 0.4136 H 0 0 -3.0895 -3.3037 1.5456 H 0 0 -4.7431 0.7301 0.6277 H 0 0 -4.2904 -0.3148 2.0103 H 0 0 -1.5991 1.3659 -2.3624 H 0 0 -4.6100 3.4606 0.0939 H 0 0 5.2862 -2.2903 -0.6272 H 0 0 4.2491 -2.6354 0.7776 H 0 0 3.8900 -4.1926 -0.9977 H 0 0 6.3310 0.8098 0.1068 H 0 0 4.1196 3.3054 0.9303 H 0 0 0.7627 2.5817 0.9874 H 0 0 -6.0080 -1.9399 0.8283 H 0 0 1 2 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 3 1 0 2 9 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 36 1 0 6 7 1 0 6 40 1 0 6 41 1 0 7 8 1 0 7 15 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 19 1 0 13 14 1 0 14 15 2 0 14 42 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 43 1 0 19 20 1 0 20 21 1 0 20 30 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 35 1 0 24 25 1 0 24 26 1 0 24 34 1 0 26 27 1 0 26 28 1 0 26 33 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 31 44 1 0 31 45 1 0 32 46 1 0 33 47 1 0 34 48 1 0 35 49 1 0 36 50 1 0 M END > Phyto_00569 > Loganic acid $$$$ Phyto_00570 SciTegic07211614013D 53 55 0 0 0 0 999 V2000 -2.1084 -3.7165 0.0719 C 0 0 -2.4900 -2.2624 -0.2123 C 0 0 1 0 0 0 -2.3916 -2.0441 -1.2757 H 0 0 -3.9292 -1.9785 0.2663 C 0 0 2 0 0 0 -4.6195 -2.0292 -0.5758 H 0 0 -3.9239 -0.5584 0.8585 C 0 0 -2.4795 -0.0279 0.7250 C 0 0 1 0 0 0 -2.2031 0.5713 1.5925 H 0 0 -1.6158 -1.3012 0.6227 C 0 0 2 0 0 0 -1.4080 -1.7104 1.6113 H 0 0 -0.3197 -0.9969 -0.1211 C 0 0 1 0 0 0 0.2709 -1.9087 -0.2110 H 0 0 -0.6314 -0.4891 -1.4456 O 0 0 -1.5083 0.5279 -1.5105 C 0 0 -2.3819 0.7807 -0.5354 C 0 0 -3.2674 1.8731 -0.6984 C 0 0 -3.2177 2.5511 -1.7074 O 0 0 -4.1665 2.1624 0.2652 O 0 0 -5.0285 3.2784 0.0342 C 0 0 0.4258 -0.0156 0.6023 O 0 0 1.7134 0.2615 0.0477 C 0 0 1 0 0 0 1.6048 0.5462 -0.9989 H 0 0 2.3675 1.4078 0.8234 C 0 0 1 0 0 0 2.4395 1.1410 1.8778 H 0 0 3.7704 1.6588 0.2620 C 0 0 2 0 0 0 3.6955 1.9749 -0.7785 H 0 0 4.5817 0.3623 0.3466 C 0 0 1 0 0 0 4.6985 0.0732 1.3910 H 0 0 3.8420 -0.7437 -0.4107 C 0 0 2 0 0 0 3.7615 -0.4722 -1.4633 H 0 0 2.5340 -0.9047 0.1416 O 0 0 4.6161 -2.0570 -0.2803 C 0 0 3.9897 -3.0607 -1.0816 O 0 0 5.8691 0.5640 -0.2399 O 0 0 4.4164 2.6778 1.0276 O 0 0 1.5783 2.5909 0.6831 O 0 0 -4.3087 -2.9249 1.2674 O 0 0 -2.7779 -4.3812 -0.4739 H 0 0 -1.0814 -3.8920 -0.2486 H 0 0 -2.1939 -3.9123 1.1408 H 0 0 -4.2138 -0.5911 1.9088 H 0 0 -4.6091 0.0807 0.3016 H 0 0 -1.5049 1.1632 -2.3839 H 0 0 -4.4297 4.1809 -0.0881 H 0 0 -5.6131 3.1050 -0.8693 H 0 0 -5.7004 3.4005 0.8838 H 0 0 4.6200 -2.3745 0.7624 H 0 0 5.6417 -1.9094 -0.6190 H 0 0 4.4283 -3.9219 -1.0472 H 0 0 6.3940 1.2524 0.1908 H 0 0 3.9560 3.5281 1.0186 H 0 0 0.6756 2.5036 1.0188 H 0 0 -5.1971 -2.7862 1.6232 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 2 9 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 37 1 0 6 7 1 0 6 41 1 0 6 42 1 0 7 8 1 0 7 15 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 20 1 0 13 14 1 0 14 15 2 0 14 43 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 44 1 0 19 45 1 0 19 46 1 0 20 21 1 0 21 22 1 0 21 31 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 36 1 0 25 26 1 0 25 27 1 0 25 35 1 0 27 28 1 0 27 29 1 0 27 34 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 1 0 32 47 1 0 32 48 1 0 33 49 1 0 34 50 1 0 35 51 1 0 36 52 1 0 37 53 1 0 M END > Phyto_00570 > Loganin $$$$ Phyto_00571 SciTegic07211614013D 30 32 0 0 0 0 999 V2000 -4.7744 -0.3777 -0.2122 C 0 0 -4.6035 0.9937 -0.2516 C 0 0 -3.3398 1.5475 -0.1335 C 0 0 -2.2345 0.7195 0.0254 C 0 0 -2.4085 -0.6764 0.0665 C 0 0 -3.6850 -1.2163 -0.0482 C 0 0 -1.2313 -1.5557 0.2364 C 0 0 -1.3748 -2.7278 0.5226 O 0 0 0.1234 -0.9894 0.0537 C 0 0 1.2244 -1.8231 -0.0765 C 0 0 2.4944 -1.2754 -0.2512 C 0 0 2.6666 0.0983 -0.2936 C 0 0 1.5739 0.9474 -0.1634 C 0 0 0.2944 0.4097 0.0115 C 0 0 -0.8759 1.2929 0.1509 C 0 0 -0.7276 2.4803 0.3663 O 0 0 1.7474 2.2914 -0.2062 O 0 0 4.0459 0.6753 -0.4824 C 0 0 4.6564 0.8774 0.7937 O 0 0 3.5694 -2.0937 -0.3794 O 0 0 -5.7651 -0.7976 -0.3055 H 0 0 -5.4617 1.6376 -0.3750 H 0 0 -3.2133 2.6196 -0.1652 H 0 0 -3.8257 -2.2865 -0.0134 H 0 0 1.0976 -2.8951 -0.0436 H 0 0 1.9119 2.6944 0.6573 H 0 0 4.6513 -0.0153 -1.0695 H 0 0 3.9724 1.6289 -1.0052 H 0 0 5.5486 1.2477 0.7487 H 0 0 3.9952 -2.3182 0.4593 H 0 0 1 6 1 0 1 2 2 0 1 21 1 0 2 3 1 0 2 22 1 0 3 4 2 0 3 23 1 0 4 15 1 0 4 5 1 0 5 6 2 0 5 7 1 0 6 24 1 0 7 8 2 0 7 9 1 0 9 14 1 0 9 10 2 0 10 11 1 0 10 25 1 0 11 12 2 0 11 20 1 0 12 13 1 0 12 18 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 26 1 0 18 19 1 0 18 27 1 0 18 28 1 0 19 29 1 0 20 30 1 0 M END > Phyto_00571 > Lucidin $$$$ Phyto_00572 SciTegic07211614013D 81 85 0 0 0 0 999 V2000 4.9487 2.1521 -1.7296 C 0 0 4.5087 2.2041 -0.2892 C 0 0 4.2498 3.3575 0.2753 C 0 0 4.3662 0.9274 0.5029 C 0 0 2 0 0 0 4.0893 1.1470 1.5296 H 0 0 5.7016 0.1393 0.4500 C 0 0 5.3752 -1.2057 -0.2574 C 0 0 3.8961 -1.4072 0.1193 C 0 0 1 0 0 0 3.3337 0.0118 -0.1531 C 0 0 1 0 0 0 3.3583 0.2059 -1.2311 H 0 0 1.9150 0.0778 0.3578 C 0 0 1 0 0 0 1.9165 -0.1553 1.4297 H 0 0 1.3238 1.4799 0.2121 C 0 0 -0.1071 1.4974 0.7669 C 0 0 -0.9512 0.4694 0.0209 C 0 0 2 0 0 0 -0.9045 0.7532 -1.0556 H 0 0 -2.4350 0.5881 0.3746 C 0 0 1 0 0 0 -2.9268 1.9677 -0.1060 C 0 0 -4.4201 2.0979 0.1784 C 0 0 -5.2089 1.0500 -0.5933 C 0 0 1 0 0 0 -5.1336 1.2613 -1.6660 H 0 0 -4.7110 -0.3721 -0.3376 C 0 0 -3.2044 -0.4737 -0.4008 C 0 0 2 0 0 0 -2.9299 -0.3139 -1.4771 H 0 0 -2.6821 -1.8653 -0.0541 C 0 0 -1.2303 -1.9618 -0.5491 C 0 0 -0.3671 -0.9255 0.1710 C 0 0 1 0 0 0 1.0601 -0.9418 -0.4065 C 0 0 2 0 0 0 1.6473 -2.3470 -0.3365 C 0 0 3.1286 -2.3857 -0.7424 C 0 0 1.0045 -0.5528 -1.8893 C 0 0 -0.2684 -1.3432 1.6473 C 0 0 -5.2995 -1.2461 -1.4743 C 0 0 -5.2895 -0.9018 0.9739 C 0 0 -6.5911 1.1314 -0.2199 O 0 0 -2.6552 0.5148 1.8795 C 0 0 3.8097 -1.7926 1.5963 C 0 0 4.0738 2.0647 -2.3739 H 0 0 5.4922 3.0640 -1.9767 H 0 0 5.5983 1.2898 -1.8802 H 0 0 4.3517 4.2711 -0.2915 H 0 0 3.9344 3.3948 1.3076 H 0 0 6.0740 -0.0400 1.4565 H 0 0 6.4387 0.6957 -0.1287 H 0 0 5.9841 -2.0129 0.1435 H 0 0 5.4889 -1.1184 -1.3345 H 0 0 1.3255 1.8043 -0.8219 H 0 0 1.9234 2.1808 0.8034 H 0 0 -0.5242 2.4964 0.6066 H 0 0 -0.0773 1.2956 1.8320 H 0 0 -2.3826 2.7448 0.4283 H 0 0 -2.7436 2.0552 -1.1749 H 0 0 -4.7479 3.0962 -0.1536 H 0 0 -4.6289 2.0301 1.2418 H 0 0 -2.7295 -2.0551 1.0095 H 0 0 -3.2646 -2.6298 -0.5744 H 0 0 -1.2257 -1.7932 -1.6245 H 0 0 -0.8532 -2.9623 -0.3365 H 0 0 1.0900 -2.9801 -1.0424 H 0 0 1.5322 -2.7785 0.6502 H 0 0 3.2432 -2.1312 -1.7957 H 0 0 3.5201 -3.3970 -0.5825 H 0 0 0.5802 0.4465 -1.9871 H 0 0 2.0120 -0.5621 -2.3053 H 0 0 0.3819 -1.2663 -2.4290 H 0 0 -1.2702 -1.4880 2.0517 H 0 0 0.2423 -0.5634 2.2122 H 0 0 0.2928 -2.2745 1.7246 H 0 0 -4.9864 -2.2810 -1.3360 H 0 0 -6.3877 -1.1894 -1.4499 H 0 0 -4.9382 -0.8826 -2.4363 H 0 0 -4.9771 -0.2571 1.7954 H 0 0 -6.3778 -0.9115 0.9133 H 0 0 -4.9263 -1.9145 1.1484 H 0 0 -6.9835 2.0052 -0.3522 H 0 0 -1.9370 1.1614 2.3837 H 0 0 -3.6676 0.8432 2.1150 H 0 0 -2.5187 -0.5126 2.2171 H 0 0 2.7678 -1.7757 1.9159 H 0 0 4.2160 -2.7945 1.7347 H 0 0 4.3838 -1.0823 2.1913 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 2 0 2 4 1 0 3 41 1 0 3 42 1 0 4 5 1 0 4 9 1 0 4 6 1 0 6 7 1 0 6 43 1 0 6 44 1 0 7 8 1 0 7 45 1 0 7 46 1 0 8 30 1 0 8 9 1 0 8 37 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 28 1 0 11 13 1 0 13 14 1 0 13 47 1 0 13 48 1 0 14 15 1 0 14 49 1 0 14 50 1 0 15 16 1 0 15 27 1 0 15 17 1 0 17 23 1 0 17 18 1 0 17 36 1 0 18 19 1 0 18 51 1 0 18 52 1 0 19 20 1 0 19 53 1 0 19 54 1 0 20 21 1 0 20 22 1 0 20 35 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 55 1 0 25 56 1 0 26 27 1 0 26 57 1 0 26 58 1 0 27 28 1 0 27 32 1 0 28 29 1 0 28 31 1 0 29 30 1 0 29 59 1 0 29 60 1 0 30 61 1 0 30 62 1 0 31 63 1 0 31 64 1 0 31 65 1 0 32 66 1 0 32 67 1 0 32 68 1 0 33 69 1 0 33 70 1 0 33 71 1 0 34 72 1 0 34 73 1 0 34 74 1 0 35 75 1 0 36 76 1 0 36 77 1 0 36 78 1 0 37 79 1 0 37 80 1 0 37 81 1 0 M END > Phyto_00572 > Lupeol $$$$ Phyto_00573 SciTegic07211614013D 98 99 0 0 0 0 999 V2000 10.7125 2.1493 -0.9469 C 0 0 11.7491 1.2868 -0.2741 C 0 0 11.4851 0.0002 -0.1190 C 0 0 10.2394 -0.4882 -0.5875 C 0 0 9.0807 0.0464 -0.1200 C 0 0 7.8453 -0.4736 -0.5439 C 0 0 7.8059 -1.6239 -1.5167 C 0 0 6.6816 0.0633 -0.0744 C 0 0 5.4498 -0.4552 -0.4971 C 0 0 4.2758 0.0864 -0.0235 C 0 0 3.0455 -0.4315 -0.4457 C 0 0 3.0061 -1.5818 -1.4184 C 0 0 1.8706 0.1105 0.0283 C 0 0 0.6408 -0.4072 -0.3937 C 0 0 -0.5341 0.1348 0.0803 C 0 0 -1.7644 -0.3831 -0.3419 C 0 0 -2.9384 0.1585 0.1317 C 0 0 -4.1701 -0.3600 -0.2910 C 0 0 -5.3339 0.1769 0.1785 C 0 0 -6.5693 -0.3432 -0.2454 C 0 0 -7.7280 0.1915 0.2221 C 0 0 -8.9738 -0.3330 -0.2054 C 0 0 -10.1133 0.1928 0.2544 C 0 0 -11.4376 -0.3647 -0.2000 C 0 0 1 0 0 0 -11.2645 -1.1819 -0.9003 H 0 0 -12.1932 -0.8833 0.9883 C 0 0 -11.4308 -1.6734 2.0206 C 0 0 -13.4591 -0.6945 1.1817 C 0 0 -14.3460 0.0779 0.2497 C 0 0 2 0 0 0 -14.5387 1.0652 0.6695 H 0 0 -15.5849 -0.6163 0.0907 O 0 0 -13.6710 0.2300 -1.1152 C 0 0 -12.2403 0.7373 -0.8950 C 0 0 -12.2678 1.9874 -0.0134 C 0 0 -11.5955 1.0718 -2.2417 C 0 0 -7.6886 1.3418 1.1949 C 0 0 -2.8989 1.3088 1.1045 C 0 0 12.4275 -0.9709 0.5305 C 0 0 11.6420 -1.8904 1.4678 C 0 0 13.1099 -1.8143 -0.5484 C 0 0 13.4928 -0.2198 1.3286 C 0 0 14.0939 0.8740 0.4376 C 0 0 2 0 0 0 14.4123 0.4402 -0.5103 H 0 0 15.2130 1.4693 1.0973 O 0 0 13.0229 1.9365 0.1825 C 0 0 9.9858 2.4871 -0.2080 H 0 0 11.1977 3.0134 -1.4007 H 0 0 10.2041 1.5712 -1.7185 H 0 0 10.2113 -1.2851 -1.3159 H 0 0 9.1090 0.8708 0.5771 H 0 0 7.7862 -1.2375 -2.5357 H 0 0 8.6912 -2.2452 -1.3808 H 0 0 6.9119 -2.2211 -1.3372 H 0 0 6.7098 0.8877 0.6227 H 0 0 5.4216 -1.2825 -1.1908 H 0 0 4.3040 0.9108 0.6737 H 0 0 3.0068 -2.5229 -0.8685 H 0 0 2.1018 -1.5152 -2.0234 H 0 0 3.8811 -1.5393 -2.0670 H 0 0 1.8989 0.9349 0.7255 H 0 0 0.6125 -1.2316 -1.0909 H 0 0 -0.5058 0.9592 0.7774 H 0 0 -1.7926 -1.2075 -1.0390 H 0 0 -4.1984 -1.1844 -0.9881 H 0 0 -5.3057 1.0013 0.8757 H 0 0 -6.5975 -1.1675 -0.9425 H 0 0 -9.0020 -1.1573 -0.9025 H 0 0 -10.0851 1.0172 0.9515 H 0 0 -11.0393 -0.9965 2.7800 H 0 0 -12.0971 -2.3980 2.4885 H 0 0 -10.6045 -2.1971 1.5399 H 0 0 -13.9047 -1.1196 2.0689 H 0 0 -16.0698 -0.7496 0.9166 H 0 0 -14.2252 0.9477 -1.7201 H 0 0 -13.6438 -0.7356 -1.6201 H 0 0 -11.2486 2.3346 0.1567 H 0 0 -12.8400 2.7704 -0.5110 H 0 0 -12.7342 1.7479 0.9422 H 0 0 -11.5841 0.1813 -2.8702 H 0 0 -12.1693 1.8568 -2.7342 H 0 0 -10.5739 1.4155 -2.0799 H 0 0 -7.6893 2.2828 0.6450 H 0 0 -8.5636 1.2992 1.8435 H 0 0 -6.7844 1.2752 1.7999 H 0 0 -2.8997 2.2499 0.5546 H 0 0 -3.7740 1.2663 1.7531 H 0 0 -1.9947 1.2422 1.7095 H 0 0 10.8556 -2.3952 0.9066 H 0 0 12.3152 -2.6322 1.8974 H 0 0 11.1955 -1.2988 2.2670 H 0 0 13.6659 -1.1620 -1.2218 H 0 0 13.7948 -2.5202 -0.0786 H 0 0 12.3552 -2.3614 -1.1133 H 0 0 14.2761 -0.9119 1.6376 H 0 0 13.0373 0.2341 2.2087 H 0 0 15.6329 2.1808 0.5948 H 0 0 13.3730 2.6253 -0.5863 H 0 0 12.8365 2.4900 1.1029 H 0 0 1 2 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 45 1 0 2 3 2 0 3 4 1 0 3 38 1 0 4 5 2 0 4 49 1 0 5 6 1 0 5 50 1 0 6 7 1 0 6 8 2 0 7 51 1 0 7 52 1 0 7 53 1 0 8 9 1 0 8 54 1 0 9 10 2 0 9 55 1 0 10 11 1 0 10 56 1 0 11 12 1 0 11 13 2 0 12 57 1 0 12 58 1 0 12 59 1 0 13 14 1 0 13 60 1 0 14 15 2 0 14 61 1 0 15 16 1 0 15 62 1 0 16 17 2 0 16 63 1 0 17 18 1 0 17 37 1 0 18 19 2 0 18 64 1 0 19 20 1 0 19 65 1 0 20 21 2 0 20 66 1 0 21 22 1 0 21 36 1 0 22 23 2 0 22 67 1 0 23 24 1 0 23 68 1 0 24 25 1 0 24 33 1 0 24 26 1 0 26 27 1 0 26 28 2 0 27 69 1 0 27 70 1 0 27 71 1 0 28 29 1 0 28 72 1 0 29 30 1 0 29 31 1 0 29 32 1 0 31 73 1 0 32 33 1 0 32 74 1 0 32 75 1 0 33 34 1 0 33 35 1 0 34 76 1 0 34 77 1 0 34 78 1 0 35 79 1 0 35 80 1 0 35 81 1 0 36 82 1 0 36 83 1 0 36 84 1 0 37 85 1 0 37 86 1 0 37 87 1 0 38 39 1 0 38 40 1 0 38 41 1 0 39 88 1 0 39 89 1 0 39 90 1 0 40 91 1 0 40 92 1 0 40 93 1 0 41 42 1 0 41 94 1 0 41 95 1 0 42 43 1 0 42 44 1 0 42 45 1 0 44 96 1 0 45 97 1 0 45 98 1 0 M END > Phyto_00573 > Lutein $$$$ Phyto_00574 SciTegic07211614013D 31 33 0 0 0 0 999 V2000 -2.7159 -1.4832 0.0131 C 0 0 -4.0896 -1.3732 0.0186 C 0 0 -4.6889 -0.1212 0.0171 C 0 0 -3.9041 1.0308 0.0156 C 0 0 -2.5264 0.9281 0.0154 C 0 0 -1.9228 -0.3325 0.0169 C 0 0 -0.4523 -0.4481 0.0162 C 0 0 0.1063 -1.6884 0.0177 C 0 0 1.5153 -1.8190 0.0110 C 0 0 2.0504 -2.9159 0.0126 O 0 0 2.3108 -0.5796 0.0026 C 0 0 3.7106 -0.6142 -0.0048 C 0 0 4.4210 0.5722 -0.0127 C 0 0 3.7485 1.7891 -0.0135 C 0 0 2.3625 1.8306 -0.0061 C 0 0 1.6333 0.6521 0.0018 C 0 0 0.2836 0.6747 0.0087 O 0 0 4.4556 2.9479 -0.0222 O 0 0 4.3651 -1.8030 -0.0039 O 0 0 -4.4946 2.2559 0.0146 O 0 0 -6.0435 -0.0183 0.0168 O 0 0 -2.2522 -2.4586 0.0097 H 0 0 -4.7013 -2.2633 0.0195 H 0 0 -1.9171 1.8199 0.0146 H 0 0 -0.5212 -2.5673 0.0235 H 0 0 5.5009 0.5535 -0.0185 H 0 0 1.8510 2.7818 -0.0068 H 0 0 4.6653 3.2873 0.8587 H 0 0 4.5500 -2.1509 -0.8870 H 0 0 -4.6656 2.6094 -0.8691 H 0 0 -6.4355 0.0102 -0.8667 H 0 0 1 6 1 0 1 2 2 0 1 22 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 21 1 0 4 5 1 0 4 20 1 0 5 6 2 0 5 24 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 25 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 26 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 27 1 0 16 17 1 0 18 28 1 0 19 29 1 0 20 30 1 0 21 31 1 0 M END > Phyto_00574 > Luteolin $$$$ Phyto_00575 SciTegic07211614013D 71 75 0 0 0 0 999 V2000 0.8183 -5.1446 -0.1842 O 0 0 0.2483 -4.0670 -0.2414 C 0 0 1.0008 -2.8107 -0.3971 C 0 0 2.3982 -2.8062 -0.4853 C 0 0 3.0675 -1.6049 -0.6315 C 0 0 2.3563 -0.4117 -0.6903 C 0 0 0.9727 -0.4084 -0.5982 C 0 0 0.2841 -1.6028 -0.4568 C 0 0 -1.0630 -1.6177 -0.3716 O 0 0 -1.7599 -2.7564 -0.2301 C 0 0 -3.2307 -2.6821 -0.1451 C 0 0 -3.8741 -1.4429 -0.2062 C 0 0 -5.2522 -1.3793 -0.1315 C 0 0 -5.8818 -0.1755 -0.1958 O 0 0 -5.0563 0.9812 -0.3464 C 0 0 1 0 0 0 -4.4189 0.8612 -1.2224 H 0 0 -5.9395 2.2192 -0.5229 C 0 0 1 0 0 0 -6.6056 2.3166 0.3343 H 0 0 -5.0493 3.4617 -0.6233 C 0 0 2 0 0 0 -4.4177 3.3887 -1.5087 H 0 0 -4.1698 3.5486 0.6278 C 0 0 1 0 0 0 -4.8002 3.6729 1.5083 H 0 0 -3.3550 2.2592 0.7599 C 0 0 2 0 0 0 -2.6952 2.1561 -0.1015 H 0 0 -4.2422 1.1404 0.8172 O 0 0 -2.5311 2.3123 2.0206 C 0 0 -1.5550 3.2251 2.1465 O 0 0 -2.7491 1.5333 2.9181 O 0 0 -3.2837 4.6638 0.5136 O 0 0 -5.8674 4.6297 -0.7147 O 0 0 -6.7126 2.0878 -1.7176 O 0 0 -5.9969 -2.5483 0.0152 C 0 0 -5.3577 -3.7787 0.0816 C 0 0 -3.9837 -3.8501 0.0024 C 0 0 -7.3516 -2.4834 0.0937 O 0 0 -1.1616 -3.9761 -0.1625 C 0 0 3.0231 0.7621 -0.8335 O 0 0 4.4480 0.6927 -0.9166 C 0 0 1 0 0 0 4.7328 0.0165 -1.7227 H 0 0 5.0116 2.0881 -1.1976 C 0 0 1 0 0 0 4.6934 2.7743 -0.4128 H 0 0 6.5428 2.0170 -1.2256 C 0 0 2 0 0 0 6.8627 1.3695 -2.0421 H 0 0 7.0391 1.4456 0.1061 C 0 0 1 0 0 0 6.7619 2.1188 0.9173 H 0 0 6.3972 0.0750 0.3368 C 0 0 2 0 0 0 6.7075 -0.6092 -0.4530 H 0 0 4.9745 0.2080 0.3203 O 0 0 6.8360 -0.4670 1.6727 C 0 0 8.1268 -0.7687 1.8835 O 0 0 6.0258 -0.6299 2.5542 O 0 0 8.4608 1.3064 0.0658 O 0 0 7.0808 3.3275 -1.4137 O 0 0 4.5310 2.5516 -2.4610 O 0 0 3.0906 -3.9720 -0.4282 O 0 0 4.1453 -1.5935 -0.6999 H 0 0 0.4312 0.5250 -0.6410 H 0 0 -3.2956 -0.5374 -0.3157 H 0 0 -1.0535 3.2204 2.9733 H 0 0 -2.6933 4.7763 1.2711 H 0 0 -6.4512 4.6417 -1.4854 H 0 0 -7.2971 1.3175 -1.7251 H 0 0 -5.9384 -4.6821 0.1960 H 0 0 -3.4888 -4.8087 0.0548 H 0 0 -7.6892 -2.3889 0.9949 H 0 0 -1.7585 -4.8690 -0.0487 H 0 0 8.3602 -1.1134 2.7563 H 0 0 8.8439 0.9472 0.8778 H 0 0 6.8071 3.7503 -2.2392 H 0 0 3.5678 2.6172 -2.5155 H 0 0 3.3467 -4.2339 0.4668 H 0 0 1 2 2 0 2 36 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 55 1 0 5 6 2 0 5 56 1 0 6 7 1 0 6 37 1 0 7 8 2 0 7 57 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 36 2 0 11 34 1 0 11 12 2 0 12 13 1 0 12 58 1 0 13 14 1 0 13 32 2 0 14 15 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 31 1 0 19 20 1 0 19 21 1 0 19 30 1 0 21 22 1 0 21 23 1 0 21 29 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 26 28 2 0 27 59 1 0 29 60 1 0 30 61 1 0 31 62 1 0 32 33 1 0 32 35 1 0 33 34 2 0 33 63 1 0 34 64 1 0 35 65 1 0 36 66 1 0 37 38 1 0 38 39 1 0 38 48 1 0 38 40 1 0 40 41 1 0 40 42 1 0 40 54 1 0 42 43 1 0 42 44 1 0 42 53 1 0 44 45 1 0 44 46 1 0 44 52 1 0 46 47 1 0 46 48 1 0 46 49 1 0 49 50 1 0 49 51 2 0 50 67 1 0 52 68 1 0 53 69 1 0 54 70 1 0 55 71 1 0 M END > Phyto_00575 > Luteolin 3',7-di-O-glucuronide $$$$ Phyto_00576 SciTegic07211614013D 52 55 0 0 0 0 999 V2000 5.9782 -0.9582 0.0516 C 0 0 7.2613 -0.4925 -0.1380 C 0 0 7.4824 0.8501 -0.4128 C 0 0 6.4073 1.7327 -0.5030 C 0 0 5.1179 1.2719 -0.3188 C 0 0 4.8952 -0.0800 -0.0426 C 0 0 3.5206 -0.5775 0.1549 C 0 0 3.3351 -1.8982 0.4223 C 0 0 2.0237 -2.3936 0.6148 C 0 0 1.8204 -3.5725 0.8564 O 0 0 0.9133 -1.4323 0.5060 C 0 0 -0.4168 -1.8355 0.6756 C 0 0 -1.4309 -0.9016 0.5654 C 0 0 -1.1297 0.4270 0.2877 C 0 0 0.1862 0.8356 0.1315 C 0 0 1.2155 -0.0870 0.2320 C 0 0 2.5006 0.2907 0.0643 O 0 0 -2.1327 1.3356 0.1816 O 0 0 -3.4657 0.8550 0.3668 C 0 0 1 0 0 0 -3.5389 0.3481 1.3290 H 0 0 -4.4423 2.0336 0.3351 C 0 0 1 0 0 0 -4.3399 2.5661 -0.6104 H 0 0 -5.8732 1.5047 0.4739 C 0 0 2 0 0 0 -5.9894 1.0172 1.4419 H 0 0 -6.1436 0.4953 -0.6460 C 0 0 1 0 0 0 -6.0775 0.9964 -1.6118 H 0 0 -5.1013 -0.6238 -0.5764 C 0 0 2 0 0 0 -5.1962 -1.1503 0.3732 H 0 0 -3.7920 -0.0606 -0.6806 O 0 0 -5.3280 -1.6046 -1.7286 C 0 0 -4.4311 -2.7093 -1.5972 O 0 0 -7.4508 -0.0588 -0.4840 O 0 0 -6.7962 2.5908 0.3718 O 0 0 -4.1544 2.9216 1.4170 O 0 0 -0.7087 -3.1328 0.9466 O 0 0 6.6276 3.0475 -0.7719 O 0 0 8.7496 1.3050 -0.5937 O 0 0 5.8093 -2.0024 0.2693 H 0 0 8.0972 -1.1728 -0.0683 H 0 0 4.2841 1.9548 -0.3877 H 0 0 4.1829 -2.5641 0.4870 H 0 0 -2.4592 -1.2052 0.6950 H 0 0 0.4081 1.8704 -0.0834 H 0 0 -6.3560 -1.9660 -1.7011 H 0 0 -5.1457 -1.0994 -2.6770 H 0 0 -4.5192 -3.3726 -2.2953 H 0 0 -8.1619 0.5959 -0.5128 H 0 0 -6.6779 3.2725 1.0474 H 0 0 -3.2611 3.2913 1.3954 H 0 0 -0.7337 -3.3415 1.8905 H 0 0 6.7555 3.5939 0.0156 H 0 0 9.1803 1.6030 0.2191 H 0 0 1 6 1 0 1 2 2 0 1 38 1 0 2 3 1 0 2 39 1 0 3 4 2 0 3 37 1 0 4 5 1 0 4 36 1 0 5 6 2 0 5 40 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 41 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 35 1 0 13 14 2 0 13 42 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 43 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 29 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 34 1 0 23 24 1 0 23 25 1 0 23 33 1 0 25 26 1 0 25 27 1 0 25 32 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 1 0 30 44 1 0 30 45 1 0 31 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 37 52 1 0 M END > Phyto_00576 > Luteolin 7-glucoside $$$$ Phyto_00577 SciTegic07211614013D 34 36 0 0 0 0 999 V2000 5.7823 2.2879 -0.0054 C 0 0 4.3694 2.5020 0.0005 O 0 0 3.5788 1.3984 0.0030 C 0 0 4.1599 0.1353 -0.0007 C 0 0 3.3639 -0.9956 0.0009 C 0 0 1.9705 -0.8580 0.0067 C 0 0 1.3856 0.4203 0.0104 C 0 0 2.1997 1.5418 0.0087 C 0 0 0.0412 0.5423 0.0155 O 0 0 -0.7754 -0.5233 0.0170 C 0 0 -0.3097 -1.8013 0.0137 C 0 0 1.0858 -2.0354 0.0084 C 0 0 1.5386 -3.1687 0.0058 O 0 0 -2.2334 -0.2997 0.0162 C 0 0 -2.7424 1.0020 0.0195 C 0 0 -4.1089 1.2059 0.0182 C 0 0 -4.9764 0.1150 0.0136 C 0 0 -4.4710 -1.1779 0.0103 C 0 0 -3.1091 -1.3888 0.0062 C 0 0 -6.3197 0.3174 0.0118 O 0 0 -4.6075 2.4712 0.0219 O 0 0 3.9291 -2.2294 -0.0025 O 0 0 6.0609 1.7260 -0.8969 H 0 0 6.2955 3.2495 -0.0068 H 0 0 6.0681 1.7248 0.8831 H 0 0 5.2354 0.0371 -0.0051 H 0 0 1.7597 2.5281 0.0116 H 0 0 -1.0003 -2.6317 0.0148 H 0 0 -2.0691 1.8464 0.0234 H 0 0 -5.1466 -2.0204 0.0063 H 0 0 -2.7185 -2.3957 -0.0009 H 0 0 -6.7071 0.3785 -0.8721 H 0 0 -4.7504 2.8402 -0.8605 H 0 0 4.0893 -2.5862 -0.8869 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 26 1 0 5 6 2 0 5 22 1 0 6 12 1 0 6 7 1 0 7 8 2 0 7 9 1 0 8 27 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 11 28 1 0 12 13 2 0 14 19 1 0 14 15 2 0 15 16 1 0 15 29 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 30 1 0 19 31 1 0 20 32 1 0 21 33 1 0 22 34 1 0 M END > Phyto_00577 > Luteolin 7-methyl ether $$$$ Phyto_00578 SciTegic07211614013D 96 95 0 0 0 0 999 V2000 -14.8769 1.9754 -2.5826 C 0 0 -15.9548 1.4946 -1.6457 C 0 0 -15.7548 0.4307 -0.9080 C 0 0 -14.4055 -0.2405 -0.9038 C 0 0 -13.8929 -0.3462 0.5339 C 0 0 -12.5437 -1.0174 0.5380 C 0 0 -11.4297 -0.2787 0.5335 C 0 0 -10.1606 -0.9100 0.5374 C 0 0 -9.0278 -0.1589 0.5327 C 0 0 -7.7693 -0.7849 0.5366 C 0 0 -6.6316 -0.0304 0.5319 C 0 0 -5.3768 -0.6546 0.5358 C 0 0 -4.2289 0.1067 0.5311 C 0 0 -2.9759 -0.5167 0.5350 C 0 0 -1.8270 0.2452 0.5303 C 0 0 -0.5746 -0.3778 0.5341 C 0 0 0.5746 0.3843 0.5294 C 0 0 1.8270 -0.2387 0.5333 C 0 0 2.9759 0.5233 0.5286 C 0 0 4.2289 -0.1001 0.5324 C 0 0 5.3768 0.6611 0.5277 C 0 0 6.6316 0.0370 0.5316 C 0 0 7.7693 0.7915 0.5269 C 0 0 9.0278 0.1654 0.5308 C 0 0 10.1606 0.9166 0.5261 C 0 0 11.4297 0.2853 0.5301 C 0 0 12.5437 1.0240 0.5255 C 0 0 13.8929 0.3528 0.5297 C 0 0 14.4055 0.2293 -0.9066 C 0 0 15.7548 -0.4419 -0.9025 C 0 0 15.9549 -1.5148 -1.6270 C 0 0 14.8743 -2.0112 -2.5527 C 0 0 17.2656 -2.2527 -1.5347 C 0 0 12.4503 2.5281 0.5162 C 0 0 7.6760 2.2956 0.5176 C 0 0 2.8826 2.0273 0.5192 C 0 0 -2.8826 -2.0208 0.5443 C 0 0 -7.6760 -2.2890 0.5459 C 0 0 -12.4503 -2.5215 0.5473 C 0 0 -17.2629 2.2377 -1.5573 C 0 0 -14.5908 1.1654 -3.2536 H 0 0 -15.2516 2.8159 -3.1668 H 0 0 -14.0086 2.2927 -2.0052 H 0 0 -16.5569 0.0346 -0.3028 H 0 0 -13.7053 0.3477 -1.4969 H 0 0 -14.4951 -1.2389 -1.3320 H 0 0 -14.5932 -0.9344 1.1270 H 0 0 -13.8034 0.6522 0.9620 H 0 0 -11.4966 0.7992 0.5268 H 0 0 -10.0937 -1.9879 0.5440 H 0 0 -9.0947 0.9191 0.5260 H 0 0 -6.6985 1.0475 0.5253 H 0 0 -5.3099 -1.7324 0.5470 H 0 0 -4.2958 1.1846 0.5244 H 0 0 -1.8939 1.3231 0.5236 H 0 0 -0.5077 -1.4557 0.5408 H 0 0 0.5077 1.4622 0.5227 H 0 0 1.8939 -1.3166 0.5399 H 0 0 4.2958 -1.1780 0.5391 H 0 0 5.3099 1.7391 0.5210 H 0 0 6.6984 -1.0409 0.5383 H 0 0 9.0947 -0.9125 0.5375 H 0 0 10.0937 1.9945 0.5195 H 0 0 11.4966 -0.7926 0.5367 H 0 0 14.5932 0.9483 1.1154 H 0 0 13.8034 -0.6402 0.9701 H 0 0 13.7053 -0.3662 -1.4924 H 0 0 14.4951 1.2223 -1.3471 H 0 0 16.5568 -0.0384 -0.3022 H 0 0 14.5806 -1.2101 -3.2309 H 0 0 15.2500 -2.8562 -3.1297 H 0 0 14.0107 -2.3264 -1.9671 H 0 0 17.9165 -1.7492 -0.8198 H 0 0 17.0844 -3.2753 -1.2035 H 0 0 17.7441 -2.2674 -2.5140 H 0 0 12.4278 2.8970 1.5416 H 0 0 13.3161 2.9426 -0.0002 H 0 0 11.5395 2.8324 0.0005 H 0 0 7.6535 2.6645 1.5430 H 0 0 8.5417 2.7101 0.0012 H 0 0 6.7652 2.5999 0.0019 H 0 0 2.8600 2.3963 1.5446 H 0 0 3.7483 2.4419 0.0028 H 0 0 1.9718 2.3317 0.0035 H 0 0 -2.8601 -2.3898 -0.4811 H 0 0 -1.9718 -2.3251 1.0600 H 0 0 -3.7483 -2.4353 1.0607 H 0 0 -7.6535 -2.6453 1.5758 H 0 0 -8.5418 -2.7099 0.0347 H 0 0 -6.7652 -2.5997 0.0340 H 0 0 -12.4278 -2.8777 1.5772 H 0 0 -13.3161 -2.9424 0.0361 H 0 0 -11.5395 -2.8322 0.0354 H 0 0 -17.1922 3.0075 -0.7888 H 0 0 -17.4822 2.7028 -2.5184 H 0 0 -18.0604 1.5404 -1.3007 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 3 2 0 2 40 1 0 3 4 1 0 3 44 1 0 4 5 1 0 4 45 1 0 4 46 1 0 5 6 1 0 5 47 1 0 5 48 1 0 6 7 2 0 6 39 1 0 7 8 1 0 7 49 1 0 8 9 2 0 8 50 1 0 9 10 1 0 9 51 1 0 10 11 2 0 10 38 1 0 11 12 1 0 11 52 1 0 12 13 2 0 12 53 1 0 13 14 1 0 13 54 1 0 14 15 2 0 14 37 1 0 15 16 1 0 15 55 1 0 16 17 2 0 16 56 1 0 17 18 1 0 17 57 1 0 18 19 2 0 18 58 1 0 19 20 1 0 19 36 1 0 20 21 2 0 20 59 1 0 21 22 1 0 21 60 1 0 22 23 2 0 22 61 1 0 23 24 1 0 23 35 1 0 24 25 2 0 24 62 1 0 25 26 1 0 25 63 1 0 26 27 2 0 26 64 1 0 27 28 1 0 27 34 1 0 28 29 1 0 28 65 1 0 28 66 1 0 29 30 1 0 29 67 1 0 29 68 1 0 30 31 2 0 30 69 1 0 31 32 1 0 31 33 1 0 32 70 1 0 32 71 1 0 32 72 1 0 33 73 1 0 33 74 1 0 33 75 1 0 34 76 1 0 34 77 1 0 34 78 1 0 35 79 1 0 35 80 1 0 35 81 1 0 36 82 1 0 36 83 1 0 36 84 1 0 37 85 1 0 37 86 1 0 37 87 1 0 38 88 1 0 38 89 1 0 38 90 1 0 39 91 1 0 39 92 1 0 39 93 1 0 40 94 1 0 40 95 1 0 40 96 1 0 M END > Phyto_00578 > Lycopene $$$$ Phyto_00579 SciTegic07211614013D 46 47 0 0 0 0 999 V2000 4.5355 -1.9906 0.6261 C 0 0 3.3821 -1.4443 -0.2177 C 0 0 1 0 0 0 2.5868 -2.1878 -0.2709 H 0 0 2.8419 -0.1648 0.4241 C 0 0 1 0 0 0 3.9249 0.9157 0.3974 C 0 0 4.0705 1.4567 -1.0263 C 0 0 3.5310 2.0559 1.3385 C 0 0 1.6368 0.3128 -0.3445 C 0 0 1.7684 1.1207 -1.2332 O 0 0 0.4173 -0.1594 -0.0418 O 0 0 -0.6975 0.3448 -0.8235 C 0 0 -1.9761 -0.2931 -0.3446 C 0 0 -2.0676 -1.1668 0.6267 C 0 0 -3.5132 -1.5713 0.8048 C 0 0 -4.1884 -1.1626 -0.4477 N 0 0 -3.3532 -0.0185 -0.9072 C 0 0 1 0 0 0 -3.3441 0.0778 -1.9929 H 0 0 -3.9435 1.2190 -0.2154 C 0 0 1 0 0 0 -3.8408 2.0967 -0.8536 H 0 0 -5.4305 0.8793 -0.0056 C 0 0 -5.5352 -0.6449 -0.1684 C 0 0 -3.3014 1.4410 1.0418 O 0 0 2.4686 -0.4317 1.7775 O 0 0 3.8519 -1.1543 -1.5358 O 0 0 4.1635 -2.2712 1.6115 H 0 0 4.9617 -2.8658 0.1358 H 0 0 5.3029 -1.2238 0.7323 H 0 0 4.8732 0.4876 0.7222 H 0 0 3.3131 2.2201 -1.2042 H 0 0 5.0619 1.8927 -1.1497 H 0 0 3.9404 0.6426 -1.7394 H 0 0 3.5271 1.6937 2.3665 H 0 0 4.2492 2.8703 1.2430 H 0 0 2.5362 2.4162 1.0763 H 0 0 -0.5426 0.1033 -1.8751 H 0 0 -0.7646 1.4263 -0.7052 H 0 0 -1.2389 -1.5401 1.2101 H 0 0 -3.5899 -2.6500 0.9410 H 0 0 -3.9489 -1.0512 1.6580 H 0 0 -6.0409 1.3809 -0.7565 H 0 0 -5.7477 1.1738 0.9948 H 0 0 -6.2011 -0.8825 -0.9980 H 0 0 -5.9179 -1.0891 0.7505 H 0 0 -3.6673 2.1812 1.5451 H 0 0 2.1167 0.3368 2.2472 H 0 0 4.7181 -0.7251 -1.5590 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 24 1 0 4 5 1 0 4 8 1 0 4 23 1 0 5 6 1 0 5 7 1 0 5 28 1 0 6 29 1 0 6 30 1 0 6 31 1 0 7 32 1 0 7 33 1 0 7 34 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 35 1 0 11 36 1 0 12 16 1 0 12 13 2 0 13 14 1 0 13 37 1 0 14 15 1 0 14 38 1 0 14 39 1 0 15 21 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 22 1 0 20 21 1 0 20 40 1 0 20 41 1 0 21 42 1 0 21 43 1 0 22 44 1 0 23 45 1 0 24 46 1 0 M END > Phyto_00579 > Lycopsamine $$$$ Phyto_00580 SciTegic07211614013D 33 37 0 0 0 0 999 V2000 -0.6379 1.7817 0.4115 C 0 0 -0.0390 1.0071 -0.7617 C 0 0 2 0 0 0 -0.0441 1.6035 -1.6741 H 0 0 -0.7610 -0.3394 -0.9435 C 0 0 2 0 0 0 -0.7152 -0.6461 -1.9885 H 0 0 -2.1868 -0.3024 -0.4865 C 0 0 -2.7681 0.8421 0.0334 C 0 0 -2.0345 1.9799 0.1718 O 0 0 -4.1002 0.8426 0.4190 C 0 0 -4.8559 -0.3131 0.3027 C 0 0 -4.2734 -1.4638 -0.2103 C 0 0 -2.9510 -1.4565 -0.6006 C 0 0 -6.1605 -0.3184 0.6833 O 0 0 0.0048 -1.2437 -0.1275 O 0 0 1.2766 -0.7888 -0.0454 C 0 0 2.4122 -1.5147 0.3383 C 0 0 3.6027 -0.7896 0.3400 C 0 0 3.6661 0.5647 -0.0147 C 0 0 2.5365 1.2889 -0.3995 C 0 0 1.3572 0.5604 -0.4008 C 0 0 4.9501 0.9842 0.0866 O 0 0 5.7457 -0.2185 0.1255 C 0 0 4.8491 -1.2132 0.6613 O 0 0 -0.1423 2.7484 0.5017 H 0 0 -0.5025 1.2148 1.3326 H 0 0 -4.5479 1.7430 0.8131 H 0 0 -4.8575 -2.3674 -0.3037 H 0 0 -2.5056 -2.3562 -0.9988 H 0 0 -6.2993 -0.5624 1.6086 H 0 0 2.3682 -2.5584 0.6126 H 0 0 2.5781 2.3325 -0.6742 H 0 0 6.0683 -0.4958 -0.8781 H 0 0 6.6073 -0.0856 0.7797 H 0 0 1 8 1 0 1 2 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 20 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 14 1 0 6 12 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 9 26 1 0 10 11 1 0 10 13 1 0 11 12 2 0 11 27 1 0 12 28 1 0 13 29 1 0 14 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 30 1 0 17 23 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 19 31 1 0 21 22 1 0 22 23 1 0 22 32 1 0 22 33 1 0 M END > Phyto_00580 > (-)-Maackiain $$$$ Phyto_00581 SciTegic07211614013D 84 88 0 0 0 0 999 V2000 5.8363 2.9710 -1.5721 C 0 0 5.4621 1.8647 -0.5841 C 0 0 2 0 0 0 5.8298 2.1172 0.4082 H 0 0 6.0753 0.5396 -1.0426 C 0 0 5.7199 -0.5504 -0.0339 C 0 0 4.2035 -0.7067 0.0752 C 0 0 2 0 0 0 3.6251 -1.2007 -1.2465 C 0 0 2.1364 -1.5132 -1.1093 C 0 0 1.3401 -0.3231 -0.6010 C 0 0 2 0 0 0 2.0456 0.4378 0.4797 C 0 0 1.4198 0.9742 1.4943 C 0 0 -0.0593 0.8965 1.7273 C 0 0 -0.7763 0.4394 0.4577 C 0 0 1 0 0 0 -0.7162 1.2832 -0.2626 H 0 0 -0.0624 -0.7600 -0.1385 C 0 0 1 0 0 0 -0.8186 -1.3915 -1.2959 C 0 0 -2.3052 -1.6035 -0.9861 C 0 0 2 0 0 0 -2.7750 -1.9264 -1.9326 H 0 0 -2.9182 -0.2827 -0.5500 C 0 0 2 0 0 0 -2.5986 0.4532 -1.3478 H 0 0 -2.2719 0.2416 0.7225 C 0 0 2 0 0 0 -2.8535 1.6356 1.0347 C 0 0 -4.3699 1.5425 1.1794 C 0 0 2 0 0 0 -4.6440 0.8559 1.9764 H 0 0 -4.9863 1.0951 -0.1413 C 0 0 1 0 0 0 -4.7691 1.8401 -0.9121 H 0 0 -4.4290 -0.2587 -0.5905 C 0 0 2 0 0 0 -5.0787 -1.3740 0.2255 C 0 0 -4.8829 -0.4442 -2.0592 C 0 0 -6.3105 -0.4284 -2.1221 O 0 0 -6.4060 0.9895 0.0083 O 0 0 -4.8824 2.8407 1.5153 O 0 0 -2.5227 -0.6433 1.9351 C 0 0 -2.4759 -2.6538 -0.0469 O 0 0 0.1560 -1.8294 0.9482 C 0 0 3.5511 0.6229 0.4487 C 0 0 2 0 0 0 3.8941 0.9157 1.4529 H 0 0 3.9369 1.7156 -0.5422 C 0 0 1 0 0 0 3.5931 1.4636 -1.5438 H 0 0 3.3265 3.0536 -0.1145 C 0 0 1.1560 0.6371 -1.7868 C 0 0 3.9210 -1.7164 1.1640 C 0 0 3.2720 -1.3959 2.1315 O 0 0 4.3910 -2.9690 1.0561 O 0 0 5.3870 3.9112 -1.2522 H 0 0 6.9206 3.0787 -1.6035 H 0 0 5.4682 2.7116 -2.5647 H 0 0 5.6853 0.2759 -2.0248 H 0 0 7.1598 0.6438 -1.1001 H 0 0 6.1575 -1.4976 -0.3516 H 0 0 6.1226 -0.2823 0.9450 H 0 0 4.1531 -2.1130 -1.5455 H 0 0 3.7765 -0.4494 -2.0208 H 0 0 1.7600 -1.7662 -2.1201 H 0 0 2.0110 -2.4079 -0.5112 H 0 0 2.0192 1.5132 2.2187 H 0 0 -0.4192 1.8986 1.9973 H 0 0 -0.2471 0.2353 2.5688 H 0 0 -0.7665 -0.7883 -2.2027 H 0 0 -0.3764 -2.3711 -1.5233 H 0 0 -2.4175 1.9967 1.9654 H 0 0 -2.5991 2.3130 0.2216 H 0 0 -6.1418 -1.4243 -0.0096 H 0 0 -4.6069 -2.3256 -0.0195 H 0 0 -4.9510 -1.1682 1.2883 H 0 0 -4.4834 0.3667 -2.6681 H 0 0 -4.5132 -1.3978 -2.4361 H 0 0 -6.6661 -0.5398 -3.0144 H 0 0 -6.8377 1.8175 0.2595 H 0 0 -5.8427 2.8680 1.6255 H 0 0 -1.9479 -0.2697 2.7826 H 0 0 -3.5843 -0.6294 2.1817 H 0 0 -2.2154 -1.6644 1.7095 H 0 0 -2.0865 -3.4950 -0.3224 H 0 0 0.6096 -1.3685 1.8256 H 0 0 -0.8028 -2.2689 1.2233 H 0 0 0.8157 -2.6078 0.5646 H 0 0 3.6961 3.3217 0.8752 H 0 0 3.6085 3.8267 -0.8294 H 0 0 2.2405 2.9647 -0.0851 H 0 0 0.5607 0.1505 -2.5594 H 0 0 0.6451 1.5386 -1.4484 H 0 0 2.1315 0.9034 -2.1936 H 0 0 4.1846 -3.5790 1.7774 H 0 0 1 2 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 3 1 0 2 38 1 0 2 4 1 0 4 5 1 0 4 48 1 0 4 49 1 0 5 6 1 0 5 50 1 0 5 51 1 0 6 36 1 0 6 7 1 0 6 42 1 0 7 8 1 0 7 52 1 0 7 53 1 0 8 9 1 0 8 54 1 0 8 55 1 0 9 15 1 0 9 10 1 0 9 41 1 0 10 11 2 0 10 36 1 0 11 12 1 0 11 56 1 0 12 13 1 0 12 57 1 0 12 58 1 0 13 14 1 0 13 21 1 0 13 15 1 0 15 16 1 0 15 35 1 0 16 17 1 0 16 59 1 0 16 60 1 0 17 18 1 0 17 19 1 0 17 34 1 0 19 20 1 0 19 27 1 0 19 21 1 0 21 22 1 0 21 33 1 0 22 23 1 0 22 61 1 0 22 62 1 0 23 24 1 0 23 25 1 0 23 32 1 0 25 26 1 0 25 27 1 0 25 31 1 0 27 28 1 0 27 29 1 0 28 63 1 0 28 64 1 0 28 65 1 0 29 30 1 0 29 66 1 0 29 67 1 0 30 68 1 0 31 69 1 0 32 70 1 0 33 71 1 0 33 72 1 0 33 73 1 0 34 74 1 0 35 75 1 0 35 76 1 0 35 77 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 40 78 1 0 40 79 1 0 40 80 1 0 41 81 1 0 41 82 1 0 41 83 1 0 42 43 2 0 42 44 1 0 44 84 1 0 M END > Phyto_00581 > Madecassic acid $$$$ Phyto_00582 SciTegic07211614013D 49 52 0 0 0 0 999 V2000 -2.8345 2.2910 1.3247 C 0 0 -2.3733 2.4707 -0.0571 N 0 3 -3.3944 1.9640 -0.9795 C 0 0 -3.7176 0.5034 -0.7294 C 0 0 -2.4976 -0.2970 -0.3707 C 0 0 -2.6321 -1.6701 -0.2153 C 0 0 -1.5388 -2.4424 0.1294 C 0 0 -0.2836 -1.8528 0.2594 C 0 0 -0.1259 -0.4951 -0.0067 C 0 0 -1.2662 0.2946 -0.2082 C 0 0 -1.1009 1.7910 -0.2924 C 0 0 2 0 0 0 -0.7528 2.0388 -1.3044 H 0 0 -0.0331 2.2414 0.7020 C 0 0 1.2527 1.4986 0.4298 C 0 0 1.2000 0.1633 0.0114 C 0 0 2.3829 -0.4836 -0.3199 C 0 0 3.6060 0.1604 -0.1356 C 0 0 3.6435 1.4632 0.3318 C 0 0 2.4634 2.1345 0.5971 C 0 0 4.7630 -0.4968 -0.4181 O 0 0 5.9827 0.2175 -0.2083 C 0 0 2.3913 -1.7469 -0.8237 O 0 0 0.7463 -2.6170 0.7117 O 0 0 -1.6848 -3.7777 0.3432 O 0 0 -2.9988 -4.3188 0.1933 C 0 0 -2.2166 3.9159 -0.3151 C 0 0 -2.0936 2.7007 2.0112 H 0 0 -3.7830 2.8104 1.4615 H 0 0 -2.9694 1.2286 1.5274 H 0 0 -3.0332 2.0821 -2.0029 H 0 0 -4.3024 2.5580 -0.8585 H 0 0 -4.1513 0.0811 -1.6411 H 0 0 -4.4532 0.4188 0.0678 H 0 0 -3.5977 -2.1335 -0.3476 H 0 0 -0.3369 2.0163 1.7218 H 0 0 0.1589 3.3062 0.5987 H 0 0 4.5910 1.9581 0.4808 H 0 0 2.4931 3.1597 0.9366 H 0 0 5.9930 1.1105 -0.8333 H 0 0 6.0587 0.5068 0.8399 H 0 0 6.8269 -0.4198 -0.4714 H 0 0 2.3428 -1.7859 -1.7887 H 0 0 0.8190 -2.6486 1.6754 H 0 0 -3.3494 -4.1451 -0.8240 H 0 0 -2.9752 -5.3904 0.3915 H 0 0 -3.6741 -3.8338 0.8982 H 0 0 -1.9096 4.0691 -1.3496 H 0 0 -3.1661 4.4214 -0.1392 H 0 0 -1.4584 4.3241 0.3532 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 11 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 34 1 0 7 8 2 0 7 24 1 0 8 9 1 0 8 23 1 0 9 15 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 35 1 0 13 36 1 0 14 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 37 1 0 19 38 1 0 20 21 1 0 21 39 1 0 21 40 1 0 21 41 1 0 22 42 1 0 23 43 1 0 24 25 1 0 25 44 1 0 25 45 1 0 25 46 1 0 26 47 1 0 26 48 1 0 26 49 1 0 M CHG 1 2 1 M END > Phyto_00582 > Magnoflorine $$$$ Phyto_00583 SciTegic07211614013D 58 61 0 0 0 0 999 V2000 -6.2393 2.3881 -2.5505 C 0 0 -6.2984 1.7790 -1.2591 O 0 0 -5.2780 0.9453 -0.9225 C 0 0 -5.2711 0.3178 0.3195 C 0 0 -4.2295 -0.5311 0.6576 C 0 0 -3.2002 -0.7532 -0.2381 C 0 0 -3.2044 -0.1257 -1.4700 C 0 0 -4.2433 0.7184 -1.8157 C 0 0 -2.0679 -1.6764 0.1315 C 0 0 2 0 0 0 -2.4075 -2.4055 0.8671 H 0 0 -0.8953 -0.8617 0.7057 C 0 0 1 0 0 0 -1.0921 0.2098 0.7407 H 0 0 -0.4854 -1.4710 2.0680 C 0 0 0.9473 -1.2962 2.1126 O 0 0 1.4416 -1.5726 0.7921 C 0 0 1 0 0 0 1.7120 -2.6254 0.7108 H 0 0 0.3144 -1.2440 -0.2027 C 0 0 1 0 0 0 0.5845 -0.4670 -0.9179 H 0 0 -0.1567 -2.5569 -0.8731 C 0 0 -1.5877 -2.3535 -1.0411 O 0 0 2.6447 -0.7116 0.5052 C 0 0 3.6658 -1.1969 -0.2901 C 0 0 4.7720 -0.4059 -0.5608 C 0 0 4.8558 0.8745 -0.0269 C 0 0 3.8295 1.3568 0.7766 C 0 0 2.7266 0.5594 1.0425 C 0 0 3.9066 2.6092 1.3010 O 0 0 2.8154 3.0389 2.1176 C 0 0 5.9401 1.6538 -0.2898 O 0 0 5.8714 2.4928 -1.4445 C 0 0 5.7735 -0.8823 -1.3480 O 0 0 5.6201 -2.2065 -1.8627 C 0 0 -6.2842 0.5377 1.1997 O 0 0 -6.2107 -0.1397 2.4559 C 0 0 -5.3328 2.9885 -2.6278 H 0 0 -6.2287 1.6137 -3.3174 H 0 0 -7.1112 3.0269 -2.6911 H 0 0 -4.2219 -1.0196 1.6208 H 0 0 -2.3964 -0.2985 -2.1655 H 0 0 -4.2463 1.2041 -2.7803 H 0 0 -0.9623 -0.9322 2.8868 H 0 0 -0.7433 -2.5293 2.1066 H 0 0 0.3400 -2.6955 -1.8334 H 0 0 0.0296 -3.4085 -0.2188 H 0 0 3.5998 -2.1919 -0.7049 H 0 0 1.9285 0.9336 1.6665 H 0 0 2.7152 2.3693 2.9719 H 0 0 3.0032 4.0528 2.4708 H 0 0 1.8956 3.0222 1.5331 H 0 0 5.7307 1.8773 -2.3331 H 0 0 5.0330 3.1820 -1.3435 H 0 0 6.7980 3.0591 -1.5379 H 0 0 6.4866 -2.4619 -2.4726 H 0 0 5.5381 -2.9108 -1.0349 H 0 0 4.7185 -2.2568 -2.4732 H 0 0 -7.0781 0.1227 3.0615 H 0 0 -6.1973 -1.2166 2.2877 H 0 0 -5.3006 0.1581 2.9765 H 0 0 1 2 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 33 1 0 5 6 2 0 5 38 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 39 1 0 8 40 1 0 9 10 1 0 9 20 1 0 9 11 1 0 11 12 1 0 11 17 1 0 11 13 1 0 13 14 1 0 13 41 1 0 13 42 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 21 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 43 1 0 19 44 1 0 21 26 1 0 21 22 2 0 22 23 1 0 22 45 1 0 23 24 2 0 23 31 1 0 24 25 1 0 24 29 1 0 25 26 2 0 25 27 1 0 26 46 1 0 27 28 1 0 28 47 1 0 28 48 1 0 28 49 1 0 29 30 1 0 30 50 1 0 30 51 1 0 30 52 1 0 31 32 1 0 32 53 1 0 32 54 1 0 32 55 1 0 33 34 1 0 34 56 1 0 34 57 1 0 34 58 1 0 M END > Phyto_00583 > Magnolin $$$$ Phyto_00584 SciTegic07211614013D 38 39 0 0 0 0 999 V2000 3.4913 3.7032 0.2998 C 0 0 3.8441 2.4892 -0.0434 C 0 0 3.7016 1.3566 0.9405 C 0 0 2.8743 0.2576 0.3250 C 0 0 1.5029 0.2603 0.4799 C 0 0 0.7371 -0.7549 -0.0890 C 0 0 1.3639 -1.7686 -0.8200 C 0 0 2.7421 -1.7621 -0.9628 C 0 0 3.4924 -0.7504 -0.3939 C 0 0 0.6249 -2.7596 -1.3835 O 0 0 -0.7368 -0.7568 0.0743 C 0 0 -1.3622 -1.7790 0.7946 C 0 0 -2.7398 -1.7726 0.9427 C 0 0 -3.4920 -0.7588 0.3800 C 0 0 -2.8758 0.2545 -0.3331 C 0 0 -1.5040 0.2631 -0.4843 C 0 0 -3.7052 1.3554 -0.9423 C 0 0 -3.8499 2.4820 0.0481 C 0 0 -3.4994 3.6987 -0.2880 C 0 0 -0.6218 -2.7752 1.3470 O 0 0 3.5934 4.5149 -0.4053 H 0 0 3.0983 3.8924 1.2878 H 0 0 4.2371 2.3000 -1.0314 H 0 0 3.2101 1.7193 1.8433 H 0 0 4.6884 0.9697 1.1945 H 0 0 1.0238 1.0489 1.0413 H 0 0 3.2301 -2.5459 -1.5230 H 0 0 4.5660 -0.7464 -0.5111 H 0 0 0.4897 -3.5251 -0.8083 H 0 0 -3.2263 -2.5603 1.4987 H 0 0 -4.5655 -0.7573 0.4976 H 0 0 -1.0261 1.0578 -1.0379 H 0 0 -3.2144 1.7242 -1.8429 H 0 0 -4.6913 0.9681 -1.1985 H 0 0 -4.2425 2.2864 1.0350 H 0 0 -3.6031 4.5061 0.4217 H 0 0 -3.1068 3.8944 -1.2749 H 0 0 -0.3252 -2.5912 2.2488 H 0 0 1 2 2 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 24 1 0 3 25 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 26 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 10 1 0 8 9 2 0 8 27 1 0 9 28 1 0 10 29 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 20 1 0 13 14 2 0 13 30 1 0 14 15 1 0 14 31 1 0 15 16 2 0 15 17 1 0 16 32 1 0 17 18 1 0 17 33 1 0 17 34 1 0 18 19 2 0 18 35 1 0 19 36 1 0 19 37 1 0 20 38 1 0 M END > Phyto_00584 > Magnolol $$$$ Phyto_00585 SciTegic07211614013D 12 11 0 0 0 0 999 V2000 -0.6608 1.2385 -0.0927 C 0 0 0.6668 1.2337 0.1101 C 0 0 1.4437 0.0002 -0.1191 C 0 0 0.9035 -0.9782 -0.5942 O 0 0 2.7539 -0.0387 0.1936 O 0 0 -1.4446 0.0069 0.1227 C 0 0 -0.9210 -0.9656 0.6275 O 0 0 -2.7414 -0.0386 -0.2407 O 0 0 -1.1548 2.1438 -0.4135 H 0 0 1.1658 2.1325 0.4410 H 0 0 3.2218 -0.8673 0.0216 H 0 0 -3.2136 -0.8670 -0.0797 H 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 5 1 0 5 11 1 0 6 7 2 0 6 8 1 0 8 12 1 0 M END > Phyto_00585 > Maleic acid $$$$ Phyto_00586 SciTegic07211614013D 35 36 0 0 0 0 999 V2000 4.1144 -0.2483 -1.8428 C 0 0 4.5780 -1.4668 -1.3668 C 0 0 4.0956 -1.9899 -0.1868 C 0 0 3.1427 -1.2862 0.5422 C 0 0 2.6756 -0.0516 0.0550 C 0 0 3.1740 0.4569 -1.1457 C 0 0 1.6923 0.4229 1.0317 C 0 0 1.6246 -0.5024 2.0017 C 0 0 2.4841 -1.5309 1.7263 N 0 0 0.9062 1.7067 0.9610 C 0 0 -0.3458 1.4918 0.1082 C 0 0 2 0 0 0 -0.0577 1.1043 -0.8689 H 0 0 -1.0672 2.8036 -0.0644 C 0 0 -2.2038 2.9242 0.3276 O 0 0 -0.4472 3.8381 -0.6536 O 0 0 -1.2305 0.5318 0.7729 N 0 0 -2.1053 -0.1927 0.0474 C 0 0 -2.1601 -0.0498 -1.1557 O 0 0 -3.0153 -1.1803 0.7312 C 0 0 -3.8882 -1.8538 -0.2962 C 0 0 -3.7822 -1.5618 -1.4639 O 0 0 -4.7835 -2.7781 0.0858 O 0 0 4.4996 0.1455 -2.7717 H 0 0 5.3211 -2.0126 -1.9291 H 0 0 4.4594 -2.9409 0.1730 H 0 0 2.8174 1.4041 -1.5226 H 0 0 0.9858 -0.4441 2.8706 H 0 0 2.6109 -2.3153 2.2828 H 0 0 0.6135 2.0093 1.9664 H 0 0 1.5223 2.4858 0.5120 H 0 0 -0.9505 4.6591 -0.7419 H 0 0 -1.1867 0.4175 1.7352 H 0 0 -2.4156 -1.9306 1.2465 H 0 0 -3.6419 -0.6572 1.4536 H 0 0 -5.3207 -3.1824 -0.6091 H 0 0 1 6 1 0 1 2 2 0 1 23 1 0 2 3 1 0 2 24 1 0 3 4 2 0 3 25 1 0 4 9 1 0 4 5 1 0 5 6 2 0 5 7 1 0 6 26 1 0 7 8 2 0 7 10 1 0 8 9 1 0 8 27 1 0 9 28 1 0 10 11 1 0 10 29 1 0 10 30 1 0 11 12 1 0 11 13 1 0 11 16 1 0 13 14 2 0 13 15 1 0 15 31 1 0 16 17 1 0 16 32 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 33 1 0 19 34 1 0 20 21 2 0 20 22 1 0 22 35 1 0 M END > Phyto_00586 > N-Malonyl D-tryptophan $$$$ Phyto_00587 SciTegic07211614013D 39 41 0 0 0 0 999 V2000 -3.6273 -3.0436 1.3450 C 0 0 -4.2293 -1.8026 0.9714 O 0 0 -3.4002 -0.8288 0.5088 C 0 0 -2.0397 -1.0627 0.4230 C 0 0 -1.1899 -0.0644 -0.0559 C 0 0 -1.7142 1.1714 -0.4382 C 0 0 -3.0747 1.4026 -0.3463 C 0 0 -3.9208 0.4043 0.1275 C 0 0 -5.2580 0.6338 0.2175 O 0 0 -3.5861 2.6065 -0.7186 O 0 0 -2.6603 3.5851 -1.1955 C 0 0 0.2649 -0.3138 -0.1529 C 0 0 0.7058 -1.5038 -0.7597 C 0 0 2.0646 -1.7173 -0.8471 C 0 0 2.8757 -0.7031 -0.2965 C 0 0 4.2795 -0.7946 -0.3110 C 0 0 5.0278 0.2112 0.2343 C 0 0 4.4101 1.3262 0.8042 C 0 0 3.0373 1.4408 0.8309 C 0 0 2.2402 0.4256 0.2801 C 0 0 1.0257 0.5117 0.2971 O 0 3 5.1740 2.3128 1.3403 O 0 0 4.8876 -1.8757 -0.8629 O 0 0 -0.1797 -2.4113 -1.2495 O 0 0 -2.9043 -2.8713 2.1423 H 0 0 -3.1205 -3.4759 0.4822 H 0 0 -4.3979 -3.7303 1.6954 H 0 0 -1.6357 -2.0183 0.7228 H 0 0 -1.0579 1.9466 -0.8053 H 0 0 -5.5378 1.0002 1.0675 H 0 0 -1.9307 3.8052 -0.4162 H 0 0 -2.1463 3.2001 -2.0763 H 0 0 -3.1979 4.4963 -1.4578 H 0 0 2.4803 -2.6041 -1.3021 H 0 0 6.1056 0.1430 0.2238 H 0 0 2.5755 2.3101 1.2753 H 0 0 5.4142 3.0088 0.7134 H 0 0 5.0824 -1.7790 -1.8051 H 0 0 -0.4186 -2.2676 -2.1754 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 28 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 29 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 30 1 0 10 11 1 0 11 31 1 0 11 32 1 0 11 33 1 0 12 21 1 0 12 13 2 0 13 14 1 0 13 24 1 0 14 15 2 0 14 34 1 0 15 20 1 0 15 16 1 0 16 17 2 0 16 23 1 0 17 18 1 0 17 35 1 0 18 19 2 0 18 22 1 0 19 20 1 0 19 36 1 0 20 21 2 0 22 37 1 0 23 38 1 0 24 39 1 0 M CHG 1 21 1 M END > Phyto_00587 > Malvidin $$$$ Phyto_00588 SciTegic07211614013D 81 85 0 0 0 0 999 V2000 -5.6688 4.2072 2.1461 C 0 0 -6.3975 3.3647 1.2509 O 0 0 -5.6770 2.4769 0.5144 C 0 0 -4.3019 2.4201 0.6519 C 0 0 -3.5630 1.5089 -0.1043 C 0 0 -4.2133 0.6607 -1.0019 C 0 0 -5.5891 0.7172 -1.1324 C 0 0 -6.3239 1.6266 -0.3775 C 0 0 -7.6758 1.6848 -0.5117 O 0 0 -6.2238 -0.1125 -2.0032 O 0 0 -5.4223 -1.0911 -2.6681 C 0 0 -2.0923 1.4462 0.0411 C 0 0 -1.4837 0.1882 0.2007 C 0 0 -0.1121 0.1477 0.3290 C 0 0 0.5390 1.3983 0.2904 C 0 0 1.9369 1.5040 0.4091 C 0 0 2.5273 2.7362 0.3660 C 0 0 1.7547 3.8880 0.2049 C 0 0 0.3840 3.8124 0.0863 C 0 0 -0.2532 2.5628 0.1269 C 0 0 -1.4635 2.4793 0.0226 O 0 3 2.3633 5.1014 0.1650 O 0 0 2.6951 0.3887 0.5650 O 0 0 4.1073 0.5750 0.6787 C 0 0 1 0 0 0 4.3180 1.2706 1.4911 H 0 0 4.7777 -0.7698 0.9714 C 0 0 1 0 0 0 4.5340 -1.4783 0.1797 H 0 0 6.2955 -0.5724 1.0321 C 0 0 2 0 0 0 6.5434 0.0975 1.8554 H 0 0 6.7729 0.0400 -0.2883 C 0 0 1 0 0 0 6.5704 -0.6525 -1.1053 H 0 0 6.0254 1.3536 -0.5323 C 0 0 2 0 0 0 6.2613 2.0594 0.2641 H 0 0 4.6184 1.1040 -0.5465 O 0 0 6.4529 1.9415 -1.8786 C 0 0 5.8446 3.2227 -2.0536 O 0 0 8.1769 0.2959 -0.2160 O 0 0 6.9342 -1.8350 1.2319 O 0 0 4.3112 -1.2733 2.2247 O 0 0 -2.2241 -0.9516 0.2220 O 0 0 -1.5252 -2.1749 0.4611 C 0 0 1 0 0 0 -0.8644 -2.0544 1.3196 H 0 0 -2.5331 -3.2915 0.7455 C 0 0 1 0 0 0 -3.2198 -3.3854 -0.0959 H 0 0 -1.7800 -4.6109 0.9411 C 0 0 2 0 0 0 -1.1309 -4.5344 1.8134 H 0 0 -0.9354 -4.8936 -0.3051 C 0 0 1 0 0 0 -1.5897 -5.0198 -1.1677 H 0 0 0.0109 -3.7151 -0.5489 C 0 0 2 0 0 0 0.6917 -3.6147 0.2964 H 0 0 -0.7519 -2.5151 -0.6914 O 0 0 0.8161 -3.9626 -1.8261 C 0 0 1.7792 -2.9199 -1.9916 O 0 0 -0.1723 -6.0851 -0.1047 O 0 0 -2.7171 -5.6723 1.1342 O 0 0 -3.2693 -2.9817 1.9304 O 0 0 -5.1341 3.5920 2.8698 H 0 0 -4.9551 4.8066 1.5810 H 0 0 -6.3615 4.8655 2.6703 H 0 0 -3.8002 3.0807 1.3436 H 0 0 -3.6430 -0.0419 -1.5915 H 0 0 -7.9774 2.3044 -1.1901 H 0 0 -5.0137 -1.7857 -1.9342 H 0 0 -6.0361 -1.6381 -3.3837 H 0 0 -4.6058 -0.5958 -3.1936 H 0 0 0.4281 -0.7796 0.4506 H 0 0 3.6003 2.8195 0.4569 H 0 0 -0.1987 4.7131 -0.0381 H 0 0 2.6196 5.3838 -0.7236 H 0 0 7.5374 2.0481 -1.9006 H 0 0 6.1368 1.2764 -2.6823 H 0 0 6.0719 3.6553 -2.8880 H 0 0 8.7129 -0.4933 -0.0578 H 0 0 6.6726 -2.2833 2.0478 H 0 0 3.3557 -1.4178 2.2594 H 0 0 1.3282 -4.9219 -1.7526 H 0 0 0.1429 -3.9748 -2.6833 H 0 0 2.3269 -3.0124 -2.7831 H 0 0 -0.7087 -6.8725 0.0605 H 0 0 -3.2909 -5.5552 1.9038 H 0 0 -3.7136 -2.1232 1.9042 H 0 0 1 2 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 60 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 61 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 62 1 0 10 11 1 0 11 63 1 0 11 64 1 0 11 65 1 0 12 21 1 0 12 13 2 0 13 14 1 0 13 40 1 0 14 15 2 0 14 66 1 0 15 20 1 0 15 16 1 0 16 17 2 0 16 23 1 0 17 18 1 0 17 67 1 0 18 19 2 0 18 22 1 0 19 20 1 0 19 68 1 0 20 21 2 0 22 69 1 0 23 24 1 0 24 25 1 0 24 34 1 0 24 26 1 0 26 27 1 0 26 28 1 0 26 39 1 0 28 29 1 0 28 30 1 0 28 38 1 0 30 31 1 0 30 32 1 0 30 37 1 0 32 33 1 0 32 34 1 0 32 35 1 0 35 36 1 0 35 70 1 0 35 71 1 0 36 72 1 0 37 73 1 0 38 74 1 0 39 75 1 0 40 41 1 0 41 42 1 0 41 51 1 0 41 43 1 0 43 44 1 0 43 45 1 0 43 56 1 0 45 46 1 0 45 47 1 0 45 55 1 0 47 48 1 0 47 49 1 0 47 54 1 0 49 50 1 0 49 51 1 0 49 52 1 0 52 53 1 0 52 76 1 0 52 77 1 0 53 78 1 0 54 79 1 0 55 80 1 0 56 81 1 0 M CHG 1 21 1 M END > Phyto_00588 > Malvidin 3,5-diglucoside $$$$ Phyto_00589 SciTegic07211614013D 60 63 0 0 0 0 999 V2000 5.7611 0.6193 1.8013 C 0 0 5.3843 1.7437 1.0039 O 0 0 4.1928 1.6674 0.3527 C 0 0 3.4071 0.5362 0.4798 C 0 0 2.1841 0.4585 -0.1884 C 0 0 1.7593 1.5209 -0.9878 C 0 0 2.5456 2.6525 -1.1075 C 0 0 3.7649 2.7276 -0.4407 C 0 0 4.5389 3.8387 -0.5643 O 0 0 2.1295 3.6902 -1.8819 O 0 0 0.8233 3.5907 -2.4528 C 0 0 1.3423 -0.7504 -0.0544 C 0 0 -0.0270 -0.5907 0.2250 C 0 0 -0.7977 -1.7273 0.3405 C 0 0 -0.1112 -2.9473 0.1677 C 0 0 -0.7748 -4.1845 0.2585 C 0 0 -0.0707 -5.3433 0.0846 C 0 0 1.2992 -5.3078 -0.1828 C 0 0 1.9731 -4.1097 -0.2773 C 0 0 1.2798 -2.9021 -0.1035 C 0 0 1.8611 -1.8352 -0.1844 O 0 3 1.9777 -6.4718 -0.3527 O 0 0 -2.1067 -4.2273 0.5183 O 0 0 -0.5736 0.6453 0.3709 O 0 0 -1.9566 0.7053 0.7255 C 0 0 1 0 0 0 -2.1476 0.0300 1.5596 H 0 0 -2.3174 2.1359 1.1339 C 0 0 1 0 0 0 -2.0883 2.8181 0.3152 H 0 0 -3.8136 2.2052 1.4545 C 0 0 2 0 0 0 -4.0343 1.5614 2.3059 H 0 0 -4.6085 1.7311 0.2339 C 0 0 2 0 0 0 -5.6722 1.7246 0.4720 H 0 0 -4.1593 0.3161 -0.1397 C 0 0 2 0 0 0 -4.3793 -0.3643 0.6830 H 0 0 -2.7533 0.3160 -0.3952 O 0 0 -4.9058 -0.1417 -1.3943 C 0 0 -4.5741 -1.5029 -1.6759 O 0 0 -4.3703 2.6145 -0.8637 O 0 0 -4.1755 3.5518 1.7670 O 0 0 -1.5637 2.5070 2.2899 O 0 0 5.8283 -0.2671 1.1706 H 0 0 6.7293 0.8102 2.2641 H 0 0 5.0131 0.4573 2.5773 H 0 0 3.7394 -0.2862 1.0959 H 0 0 0.8154 1.4610 -1.5093 H 0 0 5.1672 3.8007 -1.2984 H 0 0 0.6443 4.4479 -3.1019 H 0 0 0.7505 2.6723 -3.0354 H 0 0 0.0790 3.5760 -1.6567 H 0 0 -1.8565 -1.6867 0.5496 H 0 0 -0.5784 -6.2940 0.1543 H 0 0 3.0330 -4.1001 -0.4843 H 0 0 2.3444 -6.8363 0.4645 H 0 0 -2.6624 -4.2122 -0.2729 H 0 0 -5.9799 -0.0561 -1.2294 H 0 0 -4.6167 0.4848 -2.2381 H 0 0 -5.0125 -1.8604 -2.4601 H 0 0 -4.6300 3.5305 -0.6949 H 0 0 -3.7092 3.9171 2.5313 H 0 0 -0.6070 2.4168 2.1813 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 44 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 45 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 46 1 0 10 11 1 0 11 47 1 0 11 48 1 0 11 49 1 0 12 21 1 0 12 13 2 0 13 14 1 0 13 24 1 0 14 15 2 0 14 50 1 0 15 20 1 0 15 16 1 0 16 17 2 0 16 23 1 0 17 18 1 0 17 51 1 0 18 19 2 0 18 22 1 0 19 20 1 0 19 52 1 0 20 21 2 0 22 53 1 0 23 54 1 0 24 25 1 0 25 26 1 0 25 35 1 0 25 27 1 0 27 28 1 0 27 29 1 0 27 40 1 0 29 30 1 0 29 31 1 0 29 39 1 0 31 32 1 0 31 33 1 0 31 38 1 0 33 34 1 0 33 35 1 0 33 36 1 0 36 37 1 0 36 55 1 0 36 56 1 0 37 57 1 0 38 58 1 0 39 59 1 0 40 60 1 0 M CHG 1 21 1 M END > Phyto_00589 > Malvidin 3-galactoside $$$$ Phyto_00590 SciTegic07211614013D 60 63 0 0 0 0 999 V2000 5.8127 -0.8156 -1.7661 C 0 0 5.3904 -1.9270 -0.9733 O 0 0 4.1922 -1.8139 -0.3401 C 0 0 3.4428 -0.6597 -0.4801 C 0 0 2.2131 -0.5442 0.1700 C 0 0 1.7448 -1.5919 0.9644 C 0 0 2.4946 -2.7467 1.0966 C 0 0 3.7206 -2.8596 0.4479 C 0 0 4.4587 -3.9935 0.5838 O 0 0 2.0357 -3.7705 1.8653 O 0 0 0.7246 -3.6310 2.4162 C 0 0 1.4102 0.6893 0.0222 C 0 0 0.0436 0.5708 -0.2894 C 0 0 -0.6896 1.7300 -0.4230 C 0 0 0.0279 2.9287 -0.2282 C 0 0 -0.5959 4.1852 -0.3348 C 0 0 0.1385 5.3224 -0.1442 C 0 0 1.4974 5.2456 0.1670 C 0 0 2.1327 4.0279 0.2769 C 0 0 1.4090 2.8417 0.0810 C 0 0 1.9559 1.7578 0.1747 O 0 3 2.2053 6.3887 0.3582 O 0 0 -1.9182 4.2680 -0.6308 O 0 0 -0.5351 -0.6481 -0.4540 O 0 0 -1.9456 -0.6711 -0.6820 C 0 0 1 0 0 0 -2.1967 0.0303 -1.4776 H 0 0 -2.3736 -2.0827 -1.0920 C 0 0 1 0 0 0 -2.0852 -2.7908 -0.3151 H 0 0 -3.8940 -2.1136 -1.2759 C 0 0 2 0 0 0 -4.1769 -1.4425 -2.0869 H 0 0 -4.5639 -1.6576 0.0239 C 0 0 1 0 0 0 -4.3217 -2.3576 0.8236 H 0 0 -4.0513 -0.2625 0.3908 C 0 0 2 0 0 0 -4.3303 0.4444 -0.3905 H 0 0 -2.6282 -0.2968 0.5164 O 0 0 -4.6703 0.1754 1.7197 C 0 0 -4.2844 1.5215 2.0044 O 0 0 -5.9804 -1.6131 -0.1590 O 0 0 -4.3108 -3.4446 -1.5871 O 0 0 -1.7365 -2.4367 -2.3211 O 0 0 5.0816 -0.6322 -2.5534 H 0 0 5.8972 0.0694 -1.1353 H 0 0 6.7816 -1.0362 -2.2142 H 0 0 3.8088 0.1513 -1.0923 H 0 0 0.7955 -1.5029 1.4716 H 0 0 5.0771 -3.9736 1.3270 H 0 0 -0.0072 -3.6000 1.6090 H 0 0 0.5119 -4.4791 3.0671 H 0 0 0.6691 -2.7076 2.9927 H 0 0 -1.7429 1.7213 -0.6613 H 0 0 -0.3376 6.2880 -0.2300 H 0 0 3.1857 3.9864 0.5129 H 0 0 2.6047 6.7434 -0.4479 H 0 0 -2.4956 4.2686 0.1449 H 0 0 -5.7566 0.1155 1.6518 H 0 0 -4.3195 -0.4796 2.5173 H 0 0 -4.6416 1.8659 2.8344 H 0 0 -6.3730 -2.4637 -0.3986 H 0 0 -3.9189 -3.8004 -2.3963 H 0 0 -0.7744 -2.5100 -2.2586 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 44 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 45 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 46 1 0 10 11 1 0 11 47 1 0 11 48 1 0 11 49 1 0 12 21 1 0 12 13 2 0 13 14 1 0 13 24 1 0 14 15 2 0 14 50 1 0 15 20 1 0 15 16 1 0 16 17 2 0 16 23 1 0 17 18 1 0 17 51 1 0 18 19 2 0 18 22 1 0 19 20 1 0 19 52 1 0 20 21 2 0 22 53 1 0 23 54 1 0 24 25 1 0 25 26 1 0 25 35 1 0 25 27 1 0 27 28 1 0 27 29 1 0 27 40 1 0 29 30 1 0 29 31 1 0 29 39 1 0 31 32 1 0 31 33 1 0 31 38 1 0 33 34 1 0 33 35 1 0 33 36 1 0 36 37 1 0 36 55 1 0 36 56 1 0 37 57 1 0 38 58 1 0 39 59 1 0 40 60 1 0 M CHG 1 21 1 M END > Phyto_00590 > Malvidin 3-glucoside $$$$ Phyto_00591 SciTegic07211614013D 105109 0 0 0 0 999 V2000 1.4824 -4.8946 -0.5441 C 0 0 1.2542 -3.4444 -0.1130 C 0 0 2 0 0 0 2.0950 -3.0849 0.4801 H 0 0 -0.0658 -3.3180 0.6859 C 0 0 1 0 0 0 -0.3729 -4.2846 1.0853 H 0 0 0.0709 -2.2850 1.8063 C 0 0 -1.0571 -2.8280 -0.4002 C 0 0 1 0 0 0 -1.4188 -3.6661 -0.9959 H 0 0 -2.2102 -2.0889 0.2283 C 0 0 -3.3877 -2.7573 0.5076 C 0 0 -4.4472 -2.0804 1.0900 C 0 0 -5.6044 -2.7376 1.3701 O 0 0 -5.6568 -4.1275 1.0420 C 0 0 -4.3264 -0.7255 1.3830 C 0 0 -5.3653 -0.0555 1.9498 O 0 0 -5.2132 1.3555 2.1175 C 0 0 1 0 0 0 -4.6409 1.7609 1.2830 H 0 0 -6.5927 2.0158 2.1586 C 0 0 2 0 0 0 -6.4761 3.0989 2.1971 H 0 0 -7.2992 1.5713 3.3184 O 0 0 -7.3676 1.6377 0.9226 C 0 0 -7.3636 2.4752 -0.1771 C 0 0 -8.0756 2.1290 -1.3143 C 0 0 -8.0730 2.9521 -2.3969 O 0 0 -7.3143 4.1586 -2.2928 C 0 0 -8.7937 0.9375 -1.3460 C 0 0 -9.4937 0.5931 -2.4599 O 0 0 -10.2073 -0.6444 -2.4209 C 0 0 -8.7935 0.1025 -0.2402 C 0 0 -8.0765 0.4511 0.8891 C 0 0 -4.4739 1.6367 3.4272 C 0 0 -3.1453 -0.0603 1.0957 C 0 0 -2.0903 -0.7427 0.5191 C 0 0 -0.2581 -1.9373 -1.2082 O 0 0 1.0382 -2.5433 -1.3443 C 0 0 1 0 0 0 1.0759 -3.1431 -2.2537 H 0 0 2.1007 -1.4756 -1.3905 C 0 0 3.1905 -1.6228 -2.2283 C 0 0 4.1651 -0.6391 -2.2766 C 0 0 5.2350 -0.7798 -3.1043 O 0 0 5.2873 -1.9648 -3.9011 C 0 0 4.0498 0.4904 -1.4720 C 0 0 5.0066 1.4559 -1.5116 O 0 0 4.8805 2.5329 -0.5809 C 0 0 1 0 0 0 4.4665 2.1576 0.3550 H 0 0 6.2580 3.1455 -0.3200 C 0 0 2 0 0 0 6.1760 3.9072 0.4553 H 0 0 6.7501 3.7406 -1.5224 O 0 0 7.2093 2.0680 0.1330 C 0 0 7.4147 1.8523 1.4830 C 0 0 8.2890 0.8621 1.9012 C 0 0 8.4925 0.6489 3.2288 O 0 0 7.7716 1.4831 4.1378 C 0 0 8.9587 0.0865 0.9597 C 0 0 9.8178 -0.8866 1.3652 O 0 0 10.4699 -1.6434 0.3434 C 0 0 8.7446 0.3047 -0.3918 C 0 0 7.8750 1.2977 -0.8023 C 0 0 3.9489 3.6001 -1.1589 C 0 0 2.9549 0.6317 -0.6345 C 0 0 1.9832 -0.3507 -0.5953 C 0 0 2.3791 -4.9534 -1.1610 H 0 0 1.6073 -5.5209 0.3392 H 0 0 0.6233 -5.2426 -1.1176 H 0 0 0.3149 -1.3134 1.3768 H 0 0 -0.8697 -2.2149 2.3526 H 0 0 0.8648 -2.5909 2.4876 H 0 0 -3.4802 -3.8081 0.2758 H 0 0 -6.6323 -4.5290 1.3165 H 0 0 -5.5001 -4.2541 -0.0292 H 0 0 -4.8781 -4.6595 1.5886 H 0 0 -7.4395 0.6151 3.3510 H 0 0 -6.8057 3.3996 -0.1499 H 0 0 -7.6989 4.7596 -1.4688 H 0 0 -6.2682 3.9151 -2.1075 H 0 0 -7.3972 4.7213 -3.2226 H 0 0 -10.7209 -0.7977 -3.3700 H 0 0 -9.5073 -1.4623 -2.2503 H 0 0 -10.9381 -0.6170 -1.6126 H 0 0 -9.3497 -0.8231 -0.2623 H 0 0 -8.0733 -0.2028 1.7486 H 0 0 -3.4911 1.1662 3.3980 H 0 0 -4.3579 2.7129 3.5551 H 0 0 -5.0461 1.2312 4.2617 H 0 0 -3.0488 0.9912 1.3224 H 0 0 -1.1703 -0.2230 0.2956 H 0 0 3.2799 -2.5025 -2.8484 H 0 0 6.1888 -1.9512 -4.5138 H 0 0 5.3031 -2.8395 -3.2509 H 0 0 4.4100 -2.0077 -4.5466 H 0 0 6.8485 3.1195 -2.2570 H 0 0 6.8940 2.4559 2.2116 H 0 0 8.0251 1.2088 5.1618 H 0 0 8.0388 2.5255 3.9642 H 0 0 6.7010 1.3514 3.9808 H 0 0 11.1254 -2.3838 0.8019 H 0 0 9.7221 -2.1489 -0.2676 H 0 0 11.0597 -0.9746 -0.2835 H 0 0 9.2602 -0.2984 -1.1245 H 0 0 7.7118 1.4693 -1.8561 H 0 0 4.3628 3.9754 -2.0949 H 0 0 2.9675 3.1637 -1.3448 H 0 0 3.8527 4.4216 -0.4490 H 0 0 2.8610 1.5093 -0.0120 H 0 0 1.1306 -0.2395 0.0581 H 0 0 1 2 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 3 1 0 2 35 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 6 65 1 0 6 66 1 0 6 67 1 0 7 8 1 0 7 9 1 0 7 34 1 0 9 33 1 0 9 10 2 0 10 11 1 0 10 68 1 0 11 12 1 0 11 14 2 0 12 13 1 0 13 69 1 0 13 70 1 0 13 71 1 0 14 15 1 0 14 32 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 31 1 0 18 19 1 0 18 20 1 0 18 21 1 0 20 72 1 0 21 30 1 0 21 22 2 0 22 23 1 0 22 73 1 0 23 24 1 0 23 26 2 0 24 25 1 0 25 74 1 0 25 75 1 0 25 76 1 0 26 27 1 0 26 29 1 0 27 28 1 0 28 77 1 0 28 78 1 0 28 79 1 0 29 30 2 0 29 80 1 0 30 81 1 0 31 82 1 0 31 83 1 0 31 84 1 0 32 33 2 0 32 85 1 0 33 86 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 61 1 0 37 38 2 0 38 39 1 0 38 87 1 0 39 40 1 0 39 42 2 0 40 41 1 0 41 88 1 0 41 89 1 0 41 90 1 0 42 43 1 0 42 60 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 59 1 0 46 47 1 0 46 48 1 0 46 49 1 0 48 91 1 0 49 58 1 0 49 50 2 0 50 51 1 0 50 92 1 0 51 52 1 0 51 54 2 0 52 53 1 0 53 93 1 0 53 94 1 0 53 95 1 0 54 55 1 0 54 57 1 0 55 56 1 0 56 96 1 0 56 97 1 0 56 98 1 0 57 58 2 0 57 99 1 0 58100 1 0 59101 1 0 59102 1 0 59103 1 0 60 61 2 0 60104 1 0 61105 1 0 M END > Phyto_00591 > Manassantin A $$$$ Phyto_00592 SciTegic07211614013D 100105 0 0 0 0 999 V2000 1.2919 -3.7174 -0.1408 C 0 0 0.4876 -2.9429 0.9051 C 0 0 2 0 0 0 0.4178 -3.5047 1.8365 H 0 0 -0.9252 -2.5896 0.3656 C 0 0 1 0 0 0 -1.3010 -3.3722 -0.2936 H 0 0 -1.9023 -2.3217 1.5121 C 0 0 -0.6222 -1.2917 -0.4247 C 0 0 1 0 0 0 -0.2400 -1.5332 -1.4165 H 0 0 -1.8637 -0.4447 -0.5353 C 0 0 -2.6651 -0.5389 -1.6579 C 0 0 -3.8103 0.2346 -1.7584 C 0 0 -4.6027 0.1391 -2.8595 O 0 0 -4.1975 -0.7841 -3.8723 C 0 0 -4.1448 1.1136 -0.7328 C 0 0 -5.2647 1.8790 -0.8294 O 0 0 -5.6142 2.6644 0.3122 C 0 0 2 0 0 0 -5.3616 2.1175 1.2206 H 0 0 -7.1165 2.9534 0.2918 C 0 0 1 0 0 0 -7.3984 3.4756 1.2061 H 0 0 -7.4293 3.7695 -0.8387 O 0 0 -7.8765 1.6553 0.2000 C 0 0 -8.4327 1.0998 1.3372 C 0 0 -9.1326 -0.0932 1.2543 C 0 0 -9.6855 -0.6379 2.3710 O 0 0 -9.5006 0.0706 3.5982 C 0 0 -9.2735 -0.7297 0.0249 C 0 0 -9.9599 -1.9005 -0.0616 O 0 0 -10.0641 -2.4973 -1.3558 C 0 0 -8.7132 -0.1677 -1.1110 C 0 0 -8.0161 1.0227 -1.0213 C 0 0 -4.8405 3.9839 0.2796 C 0 0 -3.3372 1.2031 0.3896 C 0 0 -2.1991 0.4244 0.4862 C 0 0 0.3800 -0.6091 0.3454 O 0 0 1.1031 -1.5483 1.1495 C 0 0 2 0 0 0 1.0100 -1.2824 2.2025 H 0 0 2.5563 -1.5538 0.7504 C 0 0 3.5324 -1.7779 1.7033 C 0 0 4.8688 -1.7881 1.3370 C 0 0 5.8300 -2.0135 2.2723 O 0 0 5.3904 -2.2376 3.6134 C 0 0 5.2253 -1.5623 0.0110 C 0 0 6.5358 -1.5671 -0.3525 O 0 0 6.8352 -1.2140 -1.7045 C 0 0 1 0 0 0 6.1333 -0.4529 -2.0452 H 0 0 8.2611 -0.6652 -1.7844 C 0 0 2 0 0 0 8.4590 -0.3137 -2.7970 H 0 0 9.1889 -1.6991 -1.4493 O 0 0 8.4137 0.4797 -0.8165 C 0 0 8.2468 1.7801 -1.2546 C 0 0 8.3814 2.8341 -0.3654 C 0 0 8.6960 2.5801 0.9673 C 0 0 8.7779 3.7702 1.6306 O 0 0 8.9134 4.7729 0.6061 C 0 0 8.2661 4.1833 -0.5370 O 0 0 8.8675 1.2745 1.3981 C 0 0 8.7260 0.2276 0.5065 C 0 0 6.7151 -2.4533 -2.5937 C 0 0 4.2422 -1.3331 -0.9382 C 0 0 2.9106 -1.3291 -0.5670 C 0 0 1.4012 -3.1091 -1.0387 H 0 0 2.2776 -3.9534 0.2604 H 0 0 0.7701 -4.6415 -0.3894 H 0 0 -2.8464 -1.9572 1.1072 H 0 0 -2.0762 -3.2451 2.0645 H 0 0 -1.4803 -1.5719 2.1813 H 0 0 -2.4009 -1.2187 -2.4544 H 0 0 -4.9150 -0.7616 -4.6925 H 0 0 -3.2115 -0.5057 -4.2443 H 0 0 -4.1570 -1.7892 -3.4525 H 0 0 -7.2047 3.3669 -1.6887 H 0 0 -8.3219 1.5959 2.2901 H 0 0 -8.4350 0.1566 3.8111 H 0 0 -9.9354 1.0664 3.5120 H 0 0 -9.9902 -0.4708 4.4077 H 0 0 -10.6346 -3.4233 -1.2840 H 0 0 -10.5709 -1.8099 -2.0331 H 0 0 -9.0664 -2.7139 -1.7375 H 0 0 -8.8207 -0.6599 -2.0663 H 0 0 -7.5799 1.4597 -1.9074 H 0 0 -3.7702 3.7780 0.2941 H 0 0 -5.0930 4.5309 -0.6288 H 0 0 -5.1070 4.5830 1.1503 H 0 0 -3.5971 1.8810 1.1892 H 0 0 -1.5703 0.4954 1.3614 H 0 0 3.2532 -1.9492 2.7324 H 0 0 4.8382 -1.3661 3.9651 H 0 0 4.7428 -3.1139 3.6419 H 0 0 6.2549 -2.4036 4.2562 H 0 0 9.0715 -2.0598 -0.5598 H 0 0 8.0073 1.9744 -2.2897 H 0 0 9.9653 4.9642 0.3943 H 0 0 8.4076 5.6923 0.9008 H 0 0 9.1115 1.0746 2.4310 H 0 0 8.8593 -0.7895 0.8443 H 0 0 7.4170 -3.2144 -2.2530 H 0 0 5.6992 -2.8442 -2.5368 H 0 0 6.9435 -2.1840 -3.6250 H 0 0 4.5163 -1.1573 -1.9679 H 0 0 2.1453 -1.1503 -1.3078 H 0 0 1 2 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 3 1 0 2 35 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 6 64 1 0 6 65 1 0 6 66 1 0 7 8 1 0 7 9 1 0 7 34 1 0 9 33 1 0 9 10 2 0 10 11 1 0 10 67 1 0 11 12 1 0 11 14 2 0 12 13 1 0 13 68 1 0 13 69 1 0 13 70 1 0 14 15 1 0 14 32 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 31 1 0 18 19 1 0 18 20 1 0 18 21 1 0 20 71 1 0 21 30 1 0 21 22 2 0 22 23 1 0 22 72 1 0 23 24 1 0 23 26 2 0 24 25 1 0 25 73 1 0 25 74 1 0 25 75 1 0 26 27 1 0 26 29 1 0 27 28 1 0 28 76 1 0 28 77 1 0 28 78 1 0 29 30 2 0 29 79 1 0 30 80 1 0 31 81 1 0 31 82 1 0 31 83 1 0 32 33 2 0 32 84 1 0 33 85 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 60 1 0 37 38 2 0 38 39 1 0 38 86 1 0 39 40 1 0 39 42 2 0 40 41 1 0 41 87 1 0 41 88 1 0 41 89 1 0 42 43 1 0 42 59 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 58 1 0 46 47 1 0 46 48 1 0 46 49 1 0 48 90 1 0 49 57 1 0 49 50 2 0 50 51 1 0 50 91 1 0 51 55 1 0 51 52 2 0 52 53 1 0 52 56 1 0 53 54 1 0 54 55 1 0 54 92 1 0 54 93 1 0 56 57 2 0 56 94 1 0 57 95 1 0 58 96 1 0 58 97 1 0 58 98 1 0 59 60 2 0 59 99 1 0 60100 1 0 M END > Phyto_00592 > Manassantin B $$$$ Phyto_00593 SciTegic07211614013D 48 51 0 0 0 0 999 V2000 4.9138 -0.9168 -0.9611 C 0 0 3.7791 -0.4876 -0.2719 C 0 0 3.8698 0.5294 0.6927 C 0 0 5.1060 1.1109 0.9458 C 0 0 6.2286 0.6842 0.2587 C 0 0 6.1350 -0.3317 -0.6953 C 0 0 7.2469 -0.7438 -1.3622 O 0 0 7.4324 1.2586 0.5140 O 0 0 2.7812 0.9403 1.3754 O 0 0 1.5308 0.6463 0.9652 C 0 0 0.4499 1.3465 1.4817 C 0 0 -0.8391 1.0436 1.0702 C 0 0 -1.0709 0.0299 0.1477 C 0 0 -0.0078 -0.6788 -0.3824 C 0 0 1.2972 -0.3679 0.0196 C 0 0 2.4557 -1.0878 -0.5392 C 0 0 2.3298 -2.1146 -1.1824 O 0 0 -0.2277 -1.6674 -1.2854 O 0 0 -2.4796 -0.2929 -0.2794 C 0 0 1 0 0 0 -2.4549 -0.9041 -1.1815 H 0 0 -3.1888 -1.0611 0.8389 C 0 0 1 0 0 0 -3.1780 -0.4669 1.7526 H 0 0 -4.6375 -1.3327 0.4220 C 0 0 2 0 0 0 -4.6490 -1.9683 -0.4635 H 0 0 -5.3244 -0.0007 0.1056 C 0 0 1 0 0 0 -5.3578 0.6145 1.0048 H 0 0 -4.5328 0.7266 -0.9843 C 0 0 2 0 0 0 -4.5351 0.1286 -1.8956 H 0 0 -3.1868 0.9202 -0.5448 O 0 0 -5.1787 2.0852 -1.2636 C 0 0 -4.5111 2.7137 -2.3597 O 0 0 -6.6548 -0.2468 -0.3542 O 0 0 -5.3291 -1.9859 1.4883 O 0 0 -2.5168 -2.3016 1.0666 O 0 0 -1.8869 1.7413 1.5776 O 0 0 4.8368 -1.7020 -1.6986 H 0 0 5.1909 1.8976 1.6808 H 0 0 7.4158 -0.2597 -2.1821 H 0 0 7.6262 2.0279 -0.0389 H 0 0 0.6135 2.1332 2.2033 H 0 0 -0.2283 -1.3673 -2.2047 H 0 0 -6.2305 1.9433 -1.5119 H 0 0 -5.0962 2.7156 -0.3782 H 0 0 -4.8688 3.5813 -2.5928 H 0 0 -7.2127 -0.7102 0.2855 H 0 0 -6.2550 -2.1850 1.2929 H 0 0 -2.9162 -2.8436 1.7608 H 0 0 -2.2601 1.3596 2.3839 H 0 0 1 6 1 0 1 2 2 0 1 36 1 0 2 16 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 37 1 0 5 6 2 0 5 8 1 0 6 7 1 0 7 38 1 0 8 39 1 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 40 1 0 12 13 2 0 12 35 1 0 13 14 1 0 13 19 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 18 41 1 0 19 20 1 0 19 29 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 34 1 0 23 24 1 0 23 25 1 0 23 33 1 0 25 26 1 0 25 27 1 0 25 32 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 1 0 30 42 1 0 30 43 1 0 31 44 1 0 32 45 1 0 33 46 1 0 34 47 1 0 35 48 1 0 M END > Phyto_00593 > Mangiferin $$$$ Phyto_00594 SciTegic07211614013D 56 58 0 0 0 0 999 V2000 7.2649 -0.0412 0.3536 C 0 0 6.4744 -1.0879 -0.3885 C 0 0 5.2472 -1.3636 -0.0225 C 0 0 4.6147 -0.6117 1.1200 C 0 0 3.4006 0.1297 0.6226 C 0 0 3.5269 1.4286 0.1439 C 0 0 2.4209 2.1235 -0.3211 C 0 0 1.1674 1.5282 -0.3130 C 0 0 1.0384 0.2180 0.1809 C 0 0 2.1601 -0.4821 0.6426 C 0 0 2.0310 -1.7505 1.1065 O 0 0 -0.3020 -0.3947 0.2066 C 0 0 -0.4644 -1.5851 0.4071 O 0 0 -1.4360 0.5245 -0.0204 C 0 0 -2.7475 0.1215 0.2336 C 0 0 -3.7858 1.0052 0.0209 C 0 0 -3.5200 2.2924 -0.4517 C 0 0 -2.2217 2.6923 -0.7142 C 0 0 -1.1653 1.8136 -0.5083 C 0 0 0.0975 2.2060 -0.7753 O 0 0 -4.5451 3.1594 -0.6552 O 0 0 -5.0671 0.6232 0.2719 O 0 0 -5.5681 0.8586 1.5893 C 0 0 -3.0279 -1.2688 0.7431 C 0 0 -3.1274 -2.2200 -0.4215 C 0 0 -4.1858 -2.9797 -0.5582 C 0 0 -5.2967 -2.9140 0.4580 C 0 0 -4.2925 -3.9193 -1.7316 C 0 0 4.7468 2.0234 0.1315 O 0 0 7.0958 -1.8173 -1.5517 C 0 0 7.7238 -0.4894 1.2348 H 0 0 8.0425 0.3569 -0.2983 H 0 0 6.6001 0.7660 0.6610 H 0 0 4.6888 -2.1299 -0.5396 H 0 0 5.3326 0.0996 1.5286 H 0 0 4.3174 -1.3152 1.8977 H 0 0 2.5353 3.1317 -0.6911 H 0 0 2.1340 -2.4304 0.4265 H 0 0 -2.0289 3.6901 -1.0797 H 0 0 -4.7627 3.6994 0.1170 H 0 0 -6.5983 0.5083 1.6543 H 0 0 -4.9552 0.3207 2.3126 H 0 0 -5.5331 1.9262 1.8060 H 0 0 -3.9677 -1.2708 1.2952 H 0 0 -2.2189 -1.5844 1.4019 H 0 0 -2.3260 -2.2754 -1.1434 H 0 0 -6.0060 -2.1376 0.1713 H 0 0 -5.8081 -3.8757 0.4999 H 0 0 -4.8796 -2.6813 1.4378 H 0 0 -3.8596 -4.8836 -1.4654 H 0 0 -5.3415 -4.0525 -1.9961 H 0 0 -3.7536 -3.5013 -2.5819 H 0 0 5.2451 1.8820 -0.6851 H 0 0 6.8923 -1.2719 -2.4732 H 0 0 8.1731 -1.8888 -1.4021 H 0 0 6.6713 -2.8189 -1.6210 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 3 2 0 2 30 1 0 3 4 1 0 3 34 1 0 4 5 1 0 4 35 1 0 4 36 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 29 1 0 7 8 2 0 7 37 1 0 8 20 1 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 11 38 1 0 12 13 2 0 12 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 24 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 21 1 0 18 19 2 0 18 39 1 0 19 20 1 0 21 40 1 0 22 23 1 0 23 41 1 0 23 42 1 0 23 43 1 0 24 25 1 0 24 44 1 0 24 45 1 0 25 26 2 0 25 46 1 0 26 27 1 0 26 28 1 0 27 47 1 0 27 48 1 0 27 49 1 0 28 50 1 0 28 51 1 0 28 52 1 0 29 53 1 0 30 54 1 0 30 55 1 0 30 56 1 0 M END > Phyto_00594 > Mangostin $$$$ Phyto_00595 SciTegic07211614013D 53 55 0 0 0 0 999 V2000 7.0701 -0.1146 0.2441 C 0 0 6.2496 -1.1404 -0.4944 C 0 0 5.0283 -1.4076 -0.1030 C 0 0 4.4332 -0.6677 1.0672 C 0 0 3.2196 0.1005 0.6112 C 0 0 3.3548 1.4061 0.1535 C 0 0 2.2492 2.1257 -0.2733 C 0 0 0.9873 1.5490 -0.2473 C 0 0 0.8496 0.2318 0.2254 C 0 0 1.9708 -0.4931 0.6485 C 0 0 1.8330 -1.7679 1.0920 O 0 0 -0.4989 -0.3614 0.2705 C 0 0 -0.6748 -1.5528 0.4530 O 0 0 -1.6238 0.5786 0.0864 C 0 0 -2.9351 0.1902 0.3629 C 0 0 -3.9644 1.0930 0.1902 C 0 0 -3.6899 2.3847 -0.2649 C 0 0 -2.3919 2.7702 -0.5497 C 0 0 -1.3446 1.8723 -0.3840 C 0 0 -0.0824 2.2510 -0.6726 O 0 0 -4.7061 3.2704 -0.4290 O 0 0 -5.2454 0.7253 0.4633 O 0 0 -3.2250 -1.2050 0.8532 C 0 0 -3.3710 -2.1317 -0.3261 C 0 0 -4.4425 -2.8757 -0.4458 C 0 0 -5.5724 -2.7339 0.5413 C 0 0 -4.5453 -3.8735 -1.5704 C 0 0 4.5830 1.9830 0.1241 O 0 0 6.8340 -1.8589 -1.6832 C 0 0 7.5477 -0.5826 1.1049 H 0 0 7.8340 0.2873 -0.4214 H 0 0 6.4219 0.6936 0.5831 H 0 0 4.4479 -2.1582 -0.6190 H 0 0 5.1709 0.0251 1.4721 H 0 0 4.1430 -1.3811 1.8386 H 0 0 2.3705 3.1388 -0.6273 H 0 0 1.9102 -2.4365 0.3976 H 0 0 -2.1923 3.7717 -0.9013 H 0 0 -4.8980 3.7990 0.3576 H 0 0 -5.5163 0.8921 1.3765 H 0 0 -4.1498 -1.2025 1.4301 H 0 0 -2.4042 -1.5462 1.4841 H 0 0 -2.5922 -2.1824 -1.0727 H 0 0 -5.2840 -2.0341 1.3256 H 0 0 -6.4583 -2.3596 0.0281 H 0 0 -5.7922 -3.7054 0.9840 H 0 0 -4.1388 -4.8311 -1.2449 H 0 0 -5.5912 -3.9991 -1.8503 H 0 0 -3.9801 -3.5121 -2.4296 H 0 0 5.0604 1.8495 -0.7061 H 0 0 6.6150 -1.2969 -2.5911 H 0 0 7.9137 -1.9451 -1.5609 H 0 0 6.3961 -2.8543 -1.7575 H 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 3 2 0 2 29 1 0 3 4 1 0 3 33 1 0 4 5 1 0 4 34 1 0 4 35 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 28 1 0 7 8 2 0 7 36 1 0 8 20 1 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 11 37 1 0 12 13 2 0 12 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 23 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 21 1 0 18 19 2 0 18 38 1 0 19 20 1 0 21 39 1 0 22 40 1 0 23 24 1 0 23 41 1 0 23 42 1 0 24 25 2 0 24 43 1 0 25 26 1 0 25 27 1 0 26 44 1 0 26 45 1 0 26 46 1 0 27 47 1 0 27 48 1 0 27 49 1 0 28 50 1 0 29 51 1 0 29 52 1 0 29 53 1 0 M END > Phyto_00595 > gamma-Mangostin $$$$ Phyto_00596 SciTegic07211614013D 52 55 0 0 0 0 999 V2000 -1.0534 3.1995 0.0646 C 0 0 -0.1744 1.9769 0.3359 C 0 0 2 0 0 0 -0.5299 1.4795 1.2383 H 0 0 1.2499 2.4338 0.5546 C 0 0 2.3266 1.4029 0.4364 C 0 0 2 0 0 0 3.2775 1.9130 0.2824 H 0 0 2.1233 0.3952 -0.7194 C 0 0 1 0 0 0 2.3537 0.8030 -1.7036 H 0 0 3.0686 -0.7271 -0.2547 C 0 0 2 0 0 0 2.7651 -2.0970 -0.7515 C 0 0 1.3117 -2.4773 -0.9243 C 0 0 0.4930 -1.3225 -1.5104 C 0 0 0.6877 -0.1265 -0.5970 C 0 0 2 0 0 0 -0.2893 1.0088 -0.8449 C 0 0 1 0 0 0 -1.7147 0.4592 -0.9302 C 0 0 -2.1396 -0.0712 0.4406 C 0 0 -3.5975 -0.4511 0.4023 C 0 0 -4.1041 -1.6540 0.0775 C 0 0 -5.4431 -1.5860 0.1567 O 0 0 -5.8069 -0.3511 0.5395 C 0 0 -4.6951 0.3888 0.7002 C 0 0 0.0448 1.6826 -2.0600 O 0 0 0.4875 -0.6145 0.8392 C 0 0 3.1313 -0.5774 1.2427 C 0 0 3.6853 -1.3386 2.0001 O 0 0 2.4687 0.5459 1.6046 O 0 0 4.4626 -0.3647 -0.7708 C 0 0 -2.0997 2.8955 0.0354 H 0 0 -0.9102 3.9331 0.8580 H 0 0 -0.7764 3.6410 -0.8927 H 0 0 1.4623 3.2237 -0.1659 H 0 0 1.3123 2.8693 1.5518 H 0 0 3.2158 -2.8093 -0.0603 H 0 0 3.2579 -2.2175 -1.7162 H 0 0 0.8975 -2.7507 0.0461 H 0 0 1.2455 -3.3357 -1.5928 H 0 0 -0.5617 -1.5954 -1.5451 H 0 0 0.8495 -1.0860 -2.5129 H 0 0 -1.7490 -0.3501 -1.6595 H 0 0 -2.3931 1.2549 -1.2382 H 0 0 -1.9853 0.7020 1.1932 H 0 0 -1.5423 -0.9475 0.6922 H 0 0 -3.5315 -2.5255 -0.2038 H 0 0 -6.8203 -0.0091 0.6891 H 0 0 -4.6497 1.4257 0.9989 H 0 0 -0.5333 2.4296 -2.2673 H 0 0 -0.2821 -1.3862 0.8568 H 0 0 1.4235 -1.0262 1.2169 H 0 0 0.1786 0.2211 1.4672 H 0 0 4.7656 0.5962 -0.3549 H 0 0 5.1737 -1.1328 -0.4666 H 0 0 4.4416 -0.2994 -1.8587 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 14 1 0 2 4 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 26 1 0 5 7 1 0 7 8 1 0 7 13 1 0 7 9 1 0 9 10 1 0 9 24 1 0 9 27 1 0 10 11 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 35 1 0 11 36 1 0 12 13 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 1 0 15 16 1 0 15 39 1 0 15 40 1 0 16 17 1 0 16 41 1 0 16 42 1 0 17 21 1 0 17 18 2 0 18 19 1 0 18 43 1 0 19 20 1 0 20 21 2 0 20 44 1 0 21 45 1 0 22 46 1 0 23 47 1 0 23 48 1 0 23 49 1 0 24 25 2 0 24 26 1 0 27 50 1 0 27 51 1 0 27 52 1 0 M END > Phyto_00596 > Marrubiin $$$$ Phyto_00597 SciTegic07211614013D 82 86 0 0 0 0 999 V2000 -0.2535 1.9410 -0.8048 C 0 0 -0.4226 0.8406 0.2611 C 0 0 1 0 0 0 -1.1446 1.4521 1.4551 C 0 0 -2.6195 1.7267 1.1214 C 0 0 -3.2616 0.3871 0.7621 C 0 0 2 0 0 0 -2.9158 -0.3306 1.5514 H 0 0 -2.6689 -0.1279 -0.5441 C 0 0 1 0 0 0 -1.1673 -0.3419 -0.3335 C 0 0 1 0 0 0 -1.0914 -1.1957 0.3756 H 0 0 -0.4943 -0.7911 -1.6288 C 0 0 0.9881 -0.9085 -1.4303 C 0 0 1.6506 -0.3749 -0.4374 C 0 0 0.9925 0.3999 0.6604 C 0 0 1 0 0 0 1.8253 1.5803 1.1349 C 0 0 3.3088 1.2284 1.2453 C 0 0 3.8457 0.7204 -0.0885 C 0 0 2 0 0 0 3.1545 -0.5932 -0.4462 C 0 0 1 0 0 0 3.4527 -0.8870 -1.4636 H 0 0 3.5316 -1.6918 0.5380 C 0 0 5.0463 -1.8975 0.5824 C 0 0 5.7338 -0.5849 0.9537 C 0 0 5.3589 0.5251 -0.0189 C 0 0 5.5563 -2.4072 -0.7635 C 0 0 5.3659 -2.9426 1.6620 C 0 0 3.5613 1.7359 -1.1712 C 0 0 2.8769 1.4323 -2.1195 O 0 0 4.0692 2.9750 -1.0793 O 0 0 0.8456 -0.5540 1.8596 C 0 0 -3.2952 -1.4976 -0.8600 C 0 0 -4.8107 -1.3575 -0.9691 C 0 0 2 0 0 0 -5.0821 -0.6595 -1.7583 H 0 0 -5.3921 -0.9011 0.3630 C 0 0 1 0 0 0 -5.2108 -1.6733 1.1178 H 0 0 -4.7696 0.4107 0.8437 C 0 0 -5.3899 1.5886 0.0937 C 0 0 -5.1713 0.5612 2.3328 C 0 0 -6.8080 -0.7237 0.2288 O 0 0 -5.3676 -2.6391 -1.3023 O 0 0 -2.9483 0.7995 -1.7192 C 0 0 0.1668 1.5066 -1.7119 H 0 0 -1.2248 2.3818 -1.0292 H 0 0 0.4172 2.7127 -0.4270 H 0 0 -1.1311 0.7986 2.3243 H 0 0 -0.6703 2.4013 1.7211 H 0 0 -2.6949 2.4425 0.3163 H 0 0 -3.0922 2.1451 2.0135 H 0 0 -0.8848 -1.7766 -1.9127 H 0 0 -0.6841 -0.1048 -2.4497 H 0 0 1.5537 -1.4766 -2.1579 H 0 0 1.7110 2.4664 0.5220 H 0 0 1.4755 1.8572 2.1482 H 0 0 3.4564 0.4715 2.0148 H 0 0 3.8664 2.1255 1.5350 H 0 0 3.0497 -2.6271 0.2473 H 0 0 3.2051 -1.4277 1.5461 H 0 0 5.4399 -0.2996 1.9675 H 0 0 6.8178 -0.7315 0.9379 H 0 0 5.8154 1.4646 0.3151 H 0 0 5.7402 0.3014 -1.0160 H 0 0 5.0646 -3.3495 -1.0051 H 0 0 6.6337 -2.5632 -0.7083 H 0 0 5.3347 -1.6728 -1.5378 H 0 0 6.4438 -3.0972 1.7103 H 0 0 5.0059 -2.5888 2.6281 H 0 0 4.8748 -3.8835 1.4136 H 0 0 3.8599 3.5895 -1.7960 H 0 0 1.8332 -0.8112 2.2424 H 0 0 0.2678 -0.0652 2.6440 H 0 0 0.3316 -1.4611 1.5415 H 0 0 -2.8916 -1.8624 -1.8042 H 0 0 -3.0453 -2.1938 -0.0608 H 0 0 -6.4382 1.6874 0.3756 H 0 0 -4.8568 2.5041 0.3504 H 0 0 -5.3172 1.4147 -0.9799 H 0 0 -4.7865 -0.2861 2.9004 H 0 0 -4.7522 1.4854 2.7306 H 0 0 -6.2579 0.5900 2.4149 H 0 0 -7.2820 -1.5258 -0.0303 H 0 0 -6.3305 -2.6385 -1.3911 H 0 0 -2.3410 0.4978 -2.5725 H 0 0 -4.0037 0.7407 -1.9854 H 0 0 -2.7003 1.8237 -1.4407 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 8 1 0 2 13 1 0 2 3 1 0 3 4 1 0 3 43 1 0 3 44 1 0 4 5 1 0 4 45 1 0 4 46 1 0 5 6 1 0 5 34 1 0 5 7 1 0 7 8 1 0 7 29 1 0 7 39 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 47 1 0 10 48 1 0 11 12 2 0 11 49 1 0 12 17 1 0 12 13 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 50 1 0 14 51 1 0 15 16 1 0 15 52 1 0 15 53 1 0 16 22 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 54 1 0 19 55 1 0 20 21 1 0 20 23 1 0 20 24 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 24 65 1 0 25 26 2 0 25 27 1 0 27 66 1 0 28 67 1 0 28 68 1 0 28 69 1 0 29 30 1 0 29 70 1 0 29 71 1 0 30 31 1 0 30 32 1 0 30 38 1 0 32 33 1 0 32 34 1 0 32 37 1 0 34 35 1 0 34 36 1 0 35 72 1 0 35 73 1 0 35 74 1 0 36 75 1 0 36 76 1 0 36 77 1 0 37 78 1 0 38 79 1 0 39 80 1 0 39 81 1 0 39 82 1 0 M END > Phyto_00597 > Maslinic acid $$$$ Phyto_00598 SciTegic07211614013D 48 50 0 0 0 0 999 V2000 5.8162 -1.9087 1.3904 C 0 0 6.2236 -0.7766 0.6195 O 0 0 5.2552 0.1100 0.2651 C 0 0 5.5810 1.2353 -0.4858 C 0 0 4.5906 2.1357 -0.8444 C 0 0 3.2823 1.9150 -0.4561 C 0 0 2.9587 0.7972 0.2904 C 0 0 3.9428 -0.1023 0.6559 C 0 0 1.5311 0.5620 0.7118 C 0 0 0.8119 -0.2600 -0.3596 C 0 0 1 0 0 0 0.9382 0.1924 -1.3432 H 0 0 1.3188 -1.7181 -0.3605 C 0 0 0.1198 -2.5375 -0.4702 O 0 0 -0.8911 -1.9037 0.1520 C 0 0 -1.8008 -2.4321 0.7462 O 0 0 -0.6866 -0.4120 -0.0168 C 0 0 2 0 0 0 -0.9192 0.1108 0.9109 H 0 0 -1.5543 0.1195 -1.1593 C 0 0 -3.0087 -0.0010 -0.7835 C 0 0 -3.6401 1.0394 -0.1278 C 0 0 -4.9775 0.9304 0.2181 C 0 0 -5.6820 -0.2278 -0.0960 C 0 0 -5.0432 -1.2669 -0.7534 C 0 0 -3.7101 -1.1495 -1.1003 C 0 0 -6.9946 -0.3397 0.2417 O 0 0 -5.6002 1.9532 0.8628 O 0 0 -4.8149 3.1113 1.1525 C 0 0 6.8684 1.4507 -0.8674 O 0 0 5.3723 -1.5700 2.3266 H 0 0 5.0821 -2.4860 0.8282 H 0 0 6.6832 -2.5336 1.6045 H 0 0 4.8408 3.0100 -1.4269 H 0 0 2.5113 2.6175 -0.7362 H 0 0 3.6881 -0.9725 1.2426 H 0 0 1.0260 1.5201 0.8347 H 0 0 1.5160 0.0195 1.6571 H 0 0 1.9766 -1.8896 -1.2125 H 0 0 1.8396 -1.9383 0.5714 H 0 0 -1.3121 1.1662 -1.3429 H 0 0 -1.3629 -0.4614 -2.0615 H 0 0 -3.0910 1.9371 0.1152 H 0 0 -5.5877 -2.1668 -0.9983 H 0 0 -3.2144 -1.9585 -1.6162 H 0 0 -7.6042 -0.0213 -0.4380 H 0 0 -3.9758 2.8313 1.7895 H 0 0 -4.4387 3.5372 0.2224 H 0 0 -5.4311 3.8488 1.6668 H 0 0 7.3850 1.9677 -0.2342 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 28 1 0 5 6 2 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 2 0 7 9 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 16 1 0 10 12 1 0 12 13 1 0 12 37 1 0 12 38 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 39 1 0 18 40 1 0 19 24 1 0 19 20 2 0 20 21 1 0 20 41 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 25 1 0 23 24 2 0 23 42 1 0 24 43 1 0 25 44 1 0 26 27 1 0 27 45 1 0 27 46 1 0 27 47 1 0 28 48 1 0 M END > Phyto_00598 > (-)-Matairesinol $$$$ Phyto_00599 SciTegic07211614013D 44 46 0 0 0 0 999 V2000 -2.0377 -2.4782 1.3748 C 0 0 -1.2726 -1.9260 0.1703 C 0 0 1 0 0 0 -1.9361 -1.8119 -0.6869 H 0 0 -0.6045 -0.5807 0.5260 C 0 0 2 0 0 0 -0.4716 -0.5388 1.6070 H 0 0 -1.4145 0.5838 0.1028 C 0 0 2 0 0 0 -1.2738 0.7418 -0.9665 H 0 0 -1.0251 1.8487 0.8402 C 0 0 0.3621 2.2647 0.4866 C 0 0 1.4739 1.6277 0.3087 C 0 0 2.7394 2.2582 -0.1309 C 0 0 3.6809 1.3740 -0.3898 C 0 0 3.1461 -0.0421 -0.2029 C 0 0 1 0 0 0 1.7935 0.1603 0.5108 C 0 0 2 0 0 0 1.8851 -0.0669 1.5729 H 0 0 0.7492 -0.7261 -0.1297 C 0 0 1 0 0 0 0.6650 -0.4773 -1.1875 H 0 0 1.0547 -2.1476 0.0080 O 0 0 -0.0997 -2.8290 -0.1778 C 0 0 -0.1849 -3.9709 -0.5636 O 0 0 2.9364 -0.7142 -1.5612 C 0 0 4.0254 -0.8225 0.6093 O 0 0 0.4991 3.7530 0.2937 C 0 0 -2.8172 0.3062 0.3552 O 0 0 -3.7069 0.8404 -0.4962 C 0 0 -3.3262 1.5176 -1.4216 O 0 0 -5.1806 0.5956 -0.2977 C 0 0 -1.3632 -2.5607 2.2270 H 0 0 -2.8576 -1.8047 1.6243 H 0 0 -2.4374 -3.4626 1.1311 H 0 0 -1.0829 1.6698 1.9138 H 0 0 -1.7177 2.6469 0.5729 H 0 0 2.8755 3.3252 -0.2289 H 0 0 4.6922 1.6149 -0.6825 H 0 0 2.2975 -0.0866 -2.1825 H 0 0 3.9002 -0.8499 -2.0521 H 0 0 2.4623 -1.6850 -1.4169 H 0 0 4.8918 -0.9816 0.2104 H 0 0 0.3102 4.0029 -0.7503 H 0 0 -0.2221 4.2694 0.9271 H 0 0 1.5083 4.0631 0.5647 H 0 0 -5.3295 -0.0321 0.5809 H 0 0 -5.6911 1.5480 -0.1546 H 0 0 -5.5870 0.0938 -1.1759 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 19 1 0 2 4 1 0 4 5 1 0 4 16 1 0 4 6 1 0 6 7 1 0 6 8 1 0 6 24 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 2 0 9 23 1 0 10 14 1 0 10 11 1 0 11 12 2 0 11 33 1 0 12 13 1 0 12 34 1 0 13 14 1 0 13 21 1 0 13 22 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 21 35 1 0 21 36 1 0 21 37 1 0 22 38 1 0 23 39 1 0 23 40 1 0 23 41 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 42 1 0 27 43 1 0 27 44 1 0 M END > Phyto_00599 > Matricin $$$$ Phyto_00600 SciTegic07211614013D 42 45 0 0 0 0 999 V2000 2.9823 1.4540 -1.2242 C 0 0 1.5635 1.7924 -0.7759 C 0 0 0.7775 0.5372 -0.4315 C 0 0 2 0 0 0 0.3880 0.1401 -1.3695 H 0 0 -0.4055 0.8960 0.4649 C 0 0 1 0 0 0 -0.0015 1.3458 1.3875 H 0 0 -1.2823 1.9440 -0.2176 C 0 0 -2.5024 2.2398 0.6538 C 0 0 -3.3004 0.9654 0.9163 C 0 0 -2.6027 -0.2176 0.4348 N 0 0 -1.2162 -0.3257 0.8561 C 0 0 1 0 0 0 -1.2314 -0.3377 1.9703 H 0 0 -0.5950 -1.6441 0.4350 C 0 0 1 0 0 0 -1.0703 -2.4359 1.0558 H 0 0 -0.8767 -1.9998 -1.0210 C 0 0 -2.3880 -1.9526 -1.2712 C 0 0 -2.8758 -0.5329 -0.9588 C 0 0 0.9021 -1.7012 0.7166 C 0 0 1.5770 -0.4917 0.2147 N 0 0 2.9058 -0.4088 0.3891 C 0 0 3.4759 -1.3325 0.9312 O 0 0 3.7117 0.7768 -0.0588 C 0 0 2.9468 0.7775 -2.0786 H 0 0 3.5072 2.3679 -1.5044 H 0 0 1.6085 2.4348 0.1039 H 0 0 1.0511 2.3235 -1.5785 H 0 0 -0.7031 2.8688 -0.3359 H 0 0 -1.5886 1.6075 -1.2023 H 0 0 -3.1412 2.9672 0.1449 H 0 0 -2.1755 2.6672 1.6045 H 0 0 -4.2735 1.0466 0.4183 H 0 0 -3.4822 0.8739 1.9930 H 0 0 -0.3744 -1.3175 -1.6978 H 0 0 -0.5203 -3.0167 -1.2184 H 0 0 -2.5960 -2.1895 -2.3124 H 0 0 -2.8909 -2.6626 -0.6178 H 0 0 -2.3694 0.1630 -1.6264 H 0 0 -3.9511 -0.4797 -1.1500 H 0 0 1.0701 -1.7912 1.7955 H 0 0 1.3322 -2.5845 0.2299 H 0 0 4.6976 0.4460 -0.3891 H 0 0 3.8220 1.4811 0.7654 H 0 0 1 22 1 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 3 19 1 0 3 5 1 0 5 6 1 0 5 11 1 0 5 7 1 0 7 8 1 0 7 27 1 0 7 28 1 0 8 9 1 0 8 29 1 0 8 30 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 17 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 13 18 1 0 15 16 1 0 15 33 1 0 15 34 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 37 1 0 17 38 1 0 18 19 1 0 18 39 1 0 18 40 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 41 1 0 22 42 1 0 M END > Phyto_00600 > Matrine $$$$ Phyto_00601 SciTegic07211614013D 82 86 0 0 0 0 999 V2000 -0.0922 1.5889 1.3219 C 0 0 0.1278 0.7330 0.0615 C 0 0 1 0 0 0 0.9330 1.5548 -0.9372 C 0 0 2.3996 1.6786 -0.4981 C 0 0 2.9727 0.2656 -0.3971 C 0 0 2 0 0 0 2.6422 -0.2600 -1.3304 H 0 0 2.2998 -0.4732 0.7514 C 0 0 1 0 0 0 0.8027 -0.5752 0.4327 C 0 0 1 0 0 0 0.7417 -1.2635 -0.4385 H 0 0 0.0431 -1.2499 1.5724 C 0 0 -1.4282 -1.2589 1.2785 C 0 0 -2.0163 -0.5044 0.3870 C 0 0 -1.2667 0.4291 -0.5130 C 0 0 1 0 0 0 -2.0241 1.7143 -0.8047 C 0 0 -3.5165 1.4759 -1.0263 C 0 0 -4.1374 0.7596 0.1672 C 0 0 2 0 0 0 -3.5271 -0.6337 0.2957 C 0 0 1 0 0 0 -3.8908 -1.0992 1.2232 H 0 0 -3.9032 -1.5041 -0.8965 C 0 0 -5.4196 -1.6068 -1.0556 C 0 0 -6.0259 -0.2114 -1.1869 C 0 0 -5.6533 0.6630 0.0034 C 0 0 -5.7245 -2.3981 -2.3369 C 0 0 -6.0308 -2.3461 0.1331 C 0 0 -3.8579 1.5384 1.4320 C 0 0 -3.2402 1.0241 2.3341 O 0 0 -4.2957 2.8015 1.5530 O 0 0 -1.0669 -0.2936 -1.8539 C 0 0 2.8518 -1.9043 0.8211 C 0 0 4.3669 -1.9277 0.9285 C 0 0 1 0 0 0 4.6846 -2.9899 0.8455 H 0 0 5.0387 -1.1689 -0.2012 C 0 0 1 0 0 0 4.9099 -1.7325 -1.1367 H 0 0 4.4828 0.2385 -0.4066 C 0 0 2 0 0 0 5.1033 1.2065 0.5999 C 0 0 4.9541 0.6813 -1.7914 C 0 0 4.1453 0.9745 -2.6397 O 0 0 6.2667 0.7444 -2.0652 O 0 0 6.4465 -1.0769 0.0607 O 0 0 4.8205 -1.4709 2.1991 O 0 0 2.5310 0.2009 2.0980 C 0 0 0.8714 1.9210 1.7083 H 0 0 -0.7013 2.4570 1.0698 H 0 0 -0.6025 0.9948 2.0800 H 0 0 0.5098 2.5623 -1.0029 H 0 0 0.9308 1.1143 -1.9319 H 0 0 2.4646 2.2113 0.4403 H 0 0 2.9305 2.2479 -1.2651 H 0 0 0.2081 -0.7550 2.5255 H 0 0 0.3836 -2.2887 1.6645 H 0 0 -2.0570 -1.9229 1.8588 H 0 0 -1.6174 2.1427 -1.7422 H 0 0 -1.8921 2.4776 -0.0467 H 0 0 -3.6687 0.8904 -1.9316 H 0 0 -4.0137 2.4440 -1.1558 H 0 0 -3.5004 -1.0758 -1.8175 H 0 0 -3.4872 -2.5054 -0.7661 H 0 0 -5.6701 0.2534 -2.1097 H 0 0 -7.1156 -0.2987 -1.2442 H 0 0 -6.0917 0.2655 0.9189 H 0 0 -6.0524 1.6716 -0.1539 H 0 0 -5.2907 -3.3951 -2.2601 H 0 0 -6.8038 -2.4803 -2.4650 H 0 0 -5.2953 -1.8802 -3.1946 H 0 0 -5.8061 -1.8047 1.0521 H 0 0 -7.1112 -2.4106 0.0043 H 0 0 -5.6111 -3.3504 0.1911 H 0 0 -4.0927 3.2592 2.3803 H 0 0 -2.0344 -0.4447 -2.3329 H 0 0 -0.4314 0.3107 -2.5012 H 0 0 -0.5933 -1.2596 -1.6790 H 0 0 2.4163 -2.4040 1.6910 H 0 0 2.5380 -2.4435 -0.0776 H 0 0 4.8756 0.8732 1.6124 H 0 0 6.1840 1.2324 0.4603 H 0 0 4.6928 2.2043 0.4449 H 0 0 6.5164 1.0299 -2.9547 H 0 0 6.8767 -1.9312 0.2031 H 0 0 5.7725 -1.5714 2.3363 H 0 0 1.8984 -0.2673 2.8521 H 0 0 3.5774 0.0928 2.3835 H 0 0 2.2827 1.2595 2.0217 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 8 1 0 2 13 1 0 2 3 1 0 3 4 1 0 3 45 1 0 3 46 1 0 4 5 1 0 4 47 1 0 4 48 1 0 5 6 1 0 5 34 1 0 5 7 1 0 7 8 1 0 7 29 1 0 7 41 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 49 1 0 10 50 1 0 11 12 2 0 11 51 1 0 12 17 1 0 12 13 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 52 1 0 14 53 1 0 15 16 1 0 15 54 1 0 15 55 1 0 16 22 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 56 1 0 19 57 1 0 20 21 1 0 20 23 1 0 20 24 1 0 21 22 1 0 21 58 1 0 21 59 1 0 22 60 1 0 22 61 1 0 23 62 1 0 23 63 1 0 23 64 1 0 24 65 1 0 24 66 1 0 24 67 1 0 25 26 2 0 25 27 1 0 27 68 1 0 28 69 1 0 28 70 1 0 28 71 1 0 29 30 1 0 29 72 1 0 29 73 1 0 30 31 1 0 30 32 1 0 30 40 1 0 32 33 1 0 32 34 1 0 32 39 1 0 34 35 1 0 34 36 1 0 35 74 1 0 35 75 1 0 35 76 1 0 36 37 2 0 36 38 1 0 38 77 1 0 39 78 1 0 40 79 1 0 41 80 1 0 41 81 1 0 41 82 1 0 M END > Phyto_00601 > Medicagenic acid $$$$ Phyto_00602 SciTegic07211614013D 25 26 0 0 0 0 999 V2000 3.6219 -0.1165 -0.0973 C 0 0 2.1271 0.0730 -0.3634 C 0 0 2 0 0 0 1.9652 0.2302 -1.4298 H 0 0 1.6211 1.2910 0.4145 C 0 0 0.1964 1.6312 -0.0410 C 0 0 -0.6261 0.3695 -0.0109 C 0 0 -0.1135 -0.8768 0.0487 C 0 0 1.3649 -1.1779 0.0901 C 0 0 -1.1289 -1.7484 0.0675 O 0 0 -2.2941 -1.0786 0.0111 C 0 0 -2.0265 0.2414 -0.0356 C 0 0 -3.0319 1.3620 -0.1009 C 0 0 3.9827 -0.9828 -0.6517 H 0 0 4.1638 0.7726 -0.4196 H 0 0 3.7839 -0.2742 0.9690 H 0 0 1.6177 1.0655 1.4809 H 0 0 2.2763 2.1412 0.2248 H 0 0 0.2205 2.0295 -1.0553 H 0 0 -0.2383 2.3690 0.6334 H 0 0 1.6582 -1.4376 1.1073 H 0 0 1.5893 -2.0080 -0.5797 H 0 0 -3.2783 -1.5235 0.0084 H 0 0 -3.2961 1.6725 0.9100 H 0 0 -2.6008 2.2061 -0.6393 H 0 0 -3.9261 1.0180 -0.6207 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 8 1 0 2 4 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 11 1 0 6 7 2 0 7 8 1 0 7 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 10 11 2 0 10 22 1 0 11 12 1 0 12 23 1 0 12 24 1 0 12 25 1 0 M END > Phyto_00602 > (+)-Menthofuran $$$$ Phyto_00603 SciTegic07211614013D 31 31 0 0 0 0 999 V2000 3.6139 -0.4188 0.0358 C 0 0 2.1276 -0.3084 0.3818 C 0 0 2 0 0 0 2.0045 -0.3253 1.4647 H 0 0 1.3713 -1.4862 -0.2359 C 0 0 -0.1150 -1.3759 0.1101 C 0 0 -0.6720 -0.0639 -0.4461 C 0 0 2 0 0 0 -0.5489 -0.0471 -1.5290 H 0 0 0.0843 1.1139 0.1716 C 0 0 1 0 0 0 -0.0389 1.0970 1.2545 H 0 0 1.5705 1.0035 -0.1744 C 0 0 -0.4360 2.3392 -0.3479 O 0 0 -2.1583 0.0464 -0.1001 C 0 0 -2.9345 -1.0526 -0.8284 C 0 0 -2.3436 -0.1136 1.4102 C 0 0 4.1527 0.4203 0.4758 H 0 0 4.0108 -1.3534 0.4320 H 0 0 3.7370 -0.4019 -1.0471 H 0 0 1.4945 -1.4694 -1.3188 H 0 0 1.7682 -2.4209 0.1604 H 0 0 -0.6538 -2.2150 -0.3300 H 0 0 -0.2381 -1.3928 1.1930 H 0 0 1.6937 1.0204 -1.2573 H 0 0 2.1093 1.8426 0.2656 H 0 0 -0.0024 3.1300 0.0009 H 0 0 -2.5322 1.0221 -0.4106 H 0 0 -2.6256 -2.0272 -0.4504 H 0 0 -4.0024 -0.9181 -0.6566 H 0 0 -2.7285 -0.9956 -1.8973 H 0 0 -1.7906 0.6693 1.9291 H 0 0 -3.4024 -0.0350 1.6567 H 0 0 -1.9697 -1.0893 1.7207 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 10 1 0 2 4 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 8 1 0 6 12 1 0 8 9 1 0 8 10 1 0 8 11 1 0 10 22 1 0 10 23 1 0 11 24 1 0 12 13 1 0 12 14 1 0 12 25 1 0 13 26 1 0 13 27 1 0 13 28 1 0 14 29 1 0 14 30 1 0 14 31 1 0 M END > Phyto_00603 > (-)-Menthol $$$$ Phyto_00604 SciTegic07211614013D 29 29 0 0 0 0 999 V2000 -3.6966 0.1104 -0.1110 C 0 0 -2.2242 0.0992 0.3048 C 0 0 2 0 0 0 -2.1535 0.0223 1.3898 H 0 0 -1.5530 1.3927 -0.1598 C 0 0 -0.1039 1.4294 0.3286 C 0 0 0.6797 0.2805 -0.3148 C 0 0 2 0 0 0 0.7370 0.4347 -1.3923 H 0 0 -0.0431 -1.0163 -0.0248 C 0 0 0.5442 -1.9608 0.4455 O 0 0 -1.5204 -1.0998 -0.3394 C 0 0 2.0916 0.2242 0.2720 C 0 0 2.8603 -0.9382 -0.3594 C 0 0 2.8193 1.5372 -0.0232 C 0 0 -4.1746 -0.8116 0.2197 H 0 0 -3.7671 0.1873 -1.1960 H 0 0 -4.1969 0.9637 0.3470 H 0 0 -1.5693 1.4385 -1.2487 H 0 0 -2.0940 2.2476 0.2459 H 0 0 -0.0831 1.3212 1.4130 H 0 0 0.3500 2.3802 0.0494 H 0 0 -1.9292 -2.0254 0.0657 H 0 0 -1.6696 -1.0753 -1.4189 H 0 0 2.0313 0.0767 1.3503 H 0 0 3.8662 -0.9783 0.0586 H 0 0 2.3419 -1.8736 -0.1491 H 0 0 2.9207 -0.7907 -1.4377 H 0 0 2.2716 2.3653 0.4267 H 0 0 3.8252 1.4971 0.3948 H 0 0 2.8796 1.6847 -1.1015 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 10 1 0 2 4 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 8 1 0 6 11 1 0 8 9 2 0 8 10 1 0 10 21 1 0 10 22 1 0 11 12 1 0 11 13 1 0 11 23 1 0 12 24 1 0 12 25 1 0 12 26 1 0 13 27 1 0 13 28 1 0 13 29 1 0 M END > Phyto_00604 > (-)-Menthone $$$$ Phyto_00605 SciTegic07211614013D 36 36 0 0 0 0 999 V2000 2.6172 2.9029 -0.0444 C 0 0 1.8941 1.6038 0.3169 C 0 0 2 0 0 0 1.7567 1.5528 1.3970 H 0 0 2.7292 0.4090 -0.1480 C 0 0 2.0061 -0.8900 0.2133 C 0 0 0.6409 -0.9227 -0.4766 C 0 0 2 0 0 0 0.7783 -0.8716 -1.5567 H 0 0 -0.1942 0.2721 -0.0117 C 0 0 1 0 0 0 -0.3316 0.2211 1.0684 H 0 0 0.5289 1.5712 -0.3730 C 0 0 -1.4898 0.2411 -0.6664 O 0 0 -2.5256 0.7658 0.0071 C 0 0 -2.3553 1.2353 1.1072 O 0 0 -3.9021 0.7635 -0.6064 C 0 0 -0.0822 -2.2217 -0.1153 C 0 0 0.6836 -3.4109 -0.6987 C 0 0 -0.1544 -2.3588 1.4069 C 0 0 2.0223 3.7540 0.2867 H 0 0 3.5898 2.9261 0.4470 H 0 0 2.7546 2.9539 -1.1245 H 0 0 2.8666 0.4601 -1.2281 H 0 0 3.7018 0.4323 0.3435 H 0 0 2.6010 -1.7412 -0.1179 H 0 0 1.8687 -0.9410 1.2934 H 0 0 0.6663 1.6222 -1.4531 H 0 0 -0.0660 2.4223 -0.0418 H 0 0 -4.0478 1.6818 -1.1753 H 0 0 -4.0025 -0.0951 -1.2704 H 0 0 -4.6515 0.7021 0.1827 H 0 0 -1.0914 -2.2023 -0.5266 H 0 0 1.6596 -3.4851 -0.2191 H 0 0 0.1210 -4.3275 -0.5215 H 0 0 0.8157 -3.2672 -1.7711 H 0 0 -0.7000 -1.5116 1.8225 H 0 0 -0.6695 -3.2843 1.6643 H 0 0 0.8548 -2.3782 1.8182 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 10 1 0 2 4 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 23 1 0 5 24 1 0 6 7 1 0 6 8 1 0 6 15 1 0 8 9 1 0 8 10 1 0 8 11 1 0 10 25 1 0 10 26 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 27 1 0 14 28 1 0 14 29 1 0 15 16 1 0 15 17 1 0 15 30 1 0 16 31 1 0 16 32 1 0 16 33 1 0 17 34 1 0 17 35 1 0 17 36 1 0 M END > Phyto_00605 > (-)-Menthyl acetate $$$$ Phyto_00606 SciTegic07211614013D 90 96 0 0 0 0 999 V2000 2.3331 3.1087 1.9871 C 0 0 1.5664 1.8220 1.8212 C 0 0 1.0985 1.2686 2.7880 O 0 0 1.4035 1.2906 0.5994 O 0 0 0.5630 0.0735 0.5015 C 0 0 1 0 0 0 0.4986 -0.3133 -0.9686 C 0 0 2 0 0 0 0.4540 0.5672 -1.6247 H 0 0 -0.6314 -1.2935 -1.2478 C 0 0 1 0 0 0 -0.7697 -1.3963 -2.3292 H 0 0 -0.1133 -2.6237 -0.6877 C 0 0 1.4070 -2.4646 -0.5811 C 0 0 1 0 0 0 1.7362 -1.1572 -1.2852 C 0 0 2 0 0 0 1.8168 -1.3103 -2.3672 H 0 0 2.9444 -0.5423 -0.7762 O 0 0 3.6159 0.2718 -1.6134 C 0 0 3.1538 0.5347 -2.7056 O 0 0 4.9142 0.8449 -1.2033 C 0 0 5.3922 0.6423 0.0929 C 0 0 6.6078 1.1759 0.4676 C 0 0 7.3479 1.9197 -0.4343 C 0 0 6.8775 2.1292 -1.7186 C 0 0 5.6663 1.5966 -2.1083 C 0 0 1.6964 -2.2588 0.8947 C 0 0 2 0 0 0 1.2397 -3.1003 1.4608 H 0 0 1.1410 -0.9591 1.4391 C 0 0 2 0 0 0 2.0213 -0.4510 1.9277 H 0 0 0.2635 -1.2226 2.5391 O 0 0 3.1131 -2.3360 1.1388 O 0 0 3.4559 -2.9457 2.3848 C 0 0 2.1100 -3.5907 -1.1442 O 0 0 -1.9666 -0.8771 -0.6167 C 0 0 2 0 0 0 -3.0262 -1.9211 -0.9636 C 0 0 2 0 0 0 -2.9649 -2.1299 -2.0373 H 0 0 -4.4614 -1.5161 -0.6349 C 0 0 -4.7218 -0.1254 -1.1926 C 0 0 2 0 0 0 -4.5818 -0.1260 -2.2722 H 0 0 -3.7270 0.8634 -0.5695 C 0 0 2 0 0 0 -2.3009 0.5653 -1.0098 C 0 0 1 0 0 0 -2.1513 0.7366 -2.0876 H 0 0 -1.3806 1.4073 -0.1403 C 0 0 2 0 0 0 -0.5169 1.7290 -0.7585 H 0 0 -0.8354 0.4648 0.9487 C 0 0 1 0 0 0 -0.8247 0.9631 1.9224 H 0 0 -1.7799 -0.7233 0.8964 C 0 0 -3.0788 -0.3937 1.4829 N 0 0 -3.8018 0.7553 0.9523 C 0 0 -3.0537 -0.4120 2.9483 C 0 0 -1.9254 2.5746 0.4412 O 0 0 -0.9740 3.6216 0.6435 C 0 0 -4.1628 2.2566 -1.0353 C 0 0 -5.5032 2.5046 -0.6066 O 0 0 -6.0092 3.7843 -0.9916 C 0 0 -6.0505 0.2879 -0.8786 O 0 0 -2.7402 -3.1371 -0.2637 O 0 0 -3.1699 -4.3161 -0.9473 C 0 0 1.7984 3.9171 1.4882 H 0 0 2.4317 3.3387 3.0480 H 0 0 3.3236 3.0011 1.5450 H 0 0 -0.3567 -3.4374 -1.3728 H 0 0 -0.5348 -2.8224 0.2947 H 0 0 4.8134 0.0656 0.7992 H 0 0 6.9808 1.0161 1.4685 H 0 0 8.2969 2.3390 -0.1344 H 0 0 7.4602 2.7108 -2.4176 H 0 0 5.3002 1.7608 -3.1111 H 0 0 0.6008 -1.8805 3.1624 H 0 0 3.0693 -3.9646 2.4092 H 0 0 4.5402 -2.9659 2.4934 H 0 0 3.0195 -2.3719 3.2024 H 0 0 1.9057 -4.4347 -0.7186 H 0 0 -5.1527 -2.2275 -1.0978 H 0 0 -4.6191 -1.5267 0.4421 H 0 0 -1.3713 -1.6376 1.3343 H 0 0 -3.4793 1.6723 1.4366 H 0 0 -4.8680 0.6371 1.2296 H 0 0 -2.3281 0.3173 3.3084 H 0 0 -4.0425 -0.1605 3.3318 H 0 0 -2.7718 -1.4064 3.2944 H 0 0 -1.4703 4.4817 1.0930 H 0 0 -0.1833 3.2708 1.3067 H 0 0 -0.5427 3.9108 -0.3148 H 0 0 -4.1138 2.3079 -2.1230 H 0 0 -3.4993 3.0073 -0.6060 H 0 0 -5.9986 3.8673 -2.0784 H 0 0 -5.3840 4.5667 -0.5614 H 0 0 -7.0311 3.8952 -0.6288 H 0 0 -6.7375 -0.2893 -1.2391 H 0 0 -2.9169 -5.1937 -0.3524 H 0 0 -4.2490 -4.2769 -1.0963 H 0 0 -2.6716 -4.3771 -1.9148 H 0 0 1 2 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 25 1 0 5 42 1 0 5 6 1 0 6 7 1 0 6 12 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 31 1 0 10 11 1 0 10 59 1 0 10 60 1 0 11 12 1 0 11 23 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 18 61 1 0 19 20 2 0 19 62 1 0 20 21 1 0 20 63 1 0 21 22 2 0 21 64 1 0 22 65 1 0 23 24 1 0 23 25 1 0 23 28 1 0 25 26 1 0 25 27 1 0 27 66 1 0 28 29 1 0 29 67 1 0 29 68 1 0 29 69 1 0 30 70 1 0 31 38 1 0 31 44 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 54 1 0 34 35 1 0 34 71 1 0 34 72 1 0 35 36 1 0 35 37 1 0 35 53 1 0 37 46 1 0 37 38 1 0 37 50 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 40 48 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 73 1 0 45 46 1 0 45 47 1 0 46 74 1 0 46 75 1 0 47 76 1 0 47 77 1 0 47 78 1 0 48 49 1 0 49 79 1 0 49 80 1 0 49 81 1 0 50 51 1 0 50 82 1 0 50 83 1 0 51 52 1 0 52 84 1 0 52 85 1 0 52 86 1 0 53 87 1 0 54 55 1 0 55 88 1 0 55 89 1 0 55 90 1 0 M END > Phyto_00606 > Mesaconitine $$$$ Phyto_00607 SciTegic07211614013D 20 19 0 0 0 0 999 V2000 4.1191 -0.2707 0.3650 C 0 0 2.6919 0.5254 -0.4223 S 0 0 1.2799 -0.2865 0.3762 C 0 0 -0.0227 0.2840 -0.1884 C 0 0 -1.2136 -0.4007 0.4850 C 0 0 1 0 0 0 -1.1273 -0.2987 1.5668 H 0 0 -2.4933 0.2452 0.0200 C 0 0 -3.1570 -0.2808 -0.8418 O 0 0 -2.8958 1.4047 0.5632 O 0 0 -1.2260 -1.8254 0.1271 N 0 0 4.0868 -0.0933 1.4400 H 0 0 4.0888 -1.3432 0.1727 H 0 0 5.0393 0.1460 -0.0445 H 0 0 1.3206 -1.3585 0.1836 H 0 0 1.3186 -0.1087 1.4509 H 0 0 -0.0634 1.3561 0.0042 H 0 0 -0.0614 0.1063 -1.2631 H 0 0 -3.7231 1.7807 0.2326 H 0 0 -1.9651 -2.3133 0.6104 H 0 0 -1.3053 -1.9467 -0.8715 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 3 4 1 0 3 14 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 7 1 0 5 10 1 0 7 8 2 0 7 9 1 0 9 18 1 0 10 19 1 0 10 20 1 0 M END > Phyto_00607 > L-Methionine $$$$ Phyto_00608 SciTegic07211614013D 22 22 0 0 0 0 999 V2000 -2.6964 2.3638 0.0025 C 0 0 -1.4003 1.7620 0.0013 O 0 0 -1.3507 0.4063 -0.0001 C 0 0 -2.5225 -0.3334 -0.0061 C 0 0 -2.4708 -1.7140 -0.0018 C 0 0 -1.2509 -2.3713 0.0024 C 0 0 -0.0745 -1.6547 0.0026 C 0 0 -0.1106 -0.2551 -0.0013 C 0 0 1.1377 0.5160 -0.0005 C 0 0 2.3314 -0.1267 0.0040 C 0 0 3.5291 0.6130 -0.0012 C 0 0 4.5986 0.0372 -0.0022 O 0 0 -2.5932 3.4489 0.0036 H 0 0 -3.2427 2.0517 -0.8876 H 0 0 -3.2420 2.0498 0.8924 H 0 0 -3.4779 0.1702 -0.0101 H 0 0 -3.3875 -2.2850 -0.0019 H 0 0 -1.2223 -3.4509 0.0058 H 0 0 0.8738 -2.1714 0.0055 H 0 0 1.1056 1.5955 -0.0036 H 0 0 2.3635 -1.2062 0.0070 H 0 0 3.4970 1.6925 -0.0042 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 5 17 1 0 6 7 1 0 6 18 1 0 7 8 2 0 7 19 1 0 8 9 1 0 9 10 2 0 9 20 1 0 10 11 1 0 10 21 1 0 11 12 2 0 11 22 1 0 M END > Phyto_00608 > 2-Methoxycinnamaldehyde $$$$ Phyto_00609 SciTegic07211614013D 29 29 0 0 0 0 999 V2000 5.9978 1.4994 -0.0005 C 0 0 5.1064 0.2558 -0.0004 C 0 0 3.7339 0.6536 -0.0004 O 0 0 2.8109 -0.3306 -0.0003 C 0 0 3.1633 -1.4949 -0.0002 O 0 0 1.4303 -0.0077 -0.0002 C 0 0 0.5062 -0.9931 -0.0001 C 0 0 -0.9248 -0.6585 -0.0001 C 0 0 -1.3329 0.6806 0.0057 C 0 0 -2.6745 0.9887 -0.0002 C 0 0 -3.6236 -0.0274 -0.0005 C 0 0 -3.2235 -1.3589 0.0000 C 0 0 -1.8845 -1.6777 0.0000 C 0 0 -4.9452 0.2817 -0.0010 O 0 0 -5.2870 1.6693 -0.0015 C 0 0 7.0447 1.1959 -0.0006 H 0 0 5.7918 2.0940 -0.8905 H 0 0 5.7919 2.0941 0.8894 H 0 0 5.3124 -0.3388 0.8896 H 0 0 5.3123 -0.3389 -0.8904 H 0 0 1.1175 1.0260 -0.0003 H 0 0 0.8190 -2.0268 -0.0001 H 0 0 -0.5965 1.4706 0.0105 H 0 0 -2.9905 2.0214 0.0001 H 0 0 -3.9647 -2.1444 0.0001 H 0 0 -1.5747 -2.7124 0.0005 H 0 0 -4.8747 2.1446 -0.8916 H 0 0 -6.3717 1.7763 -0.0019 H 0 0 -4.8752 2.1452 0.8884 H 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 2 19 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 21 1 0 7 8 1 0 7 22 1 0 8 13 1 0 8 9 2 0 9 10 1 0 9 23 1 0 10 11 2 0 10 24 1 0 11 12 1 0 11 14 1 0 12 13 2 0 12 25 1 0 13 26 1 0 14 15 1 0 15 27 1 0 15 28 1 0 15 29 1 0 M END > Phyto_00609 > trans-p-Methoxycinnamic acid ethyl ester $$$$ Phyto_00610 SciTegic07211614013D 21 22 0 0 0 0 999 V2000 -4.3658 -0.1846 0.0010 C 0 0 -3.1889 -0.9952 0.0005 O 0 0 -1.9953 -0.3487 0.0005 C 0 0 -0.8185 -1.0793 0.0000 C 0 0 0.4016 -0.4201 0.0001 C 0 0 0.4268 0.9870 0.0007 C 0 0 -0.7722 1.7092 0.0016 C 0 0 -1.9641 1.0446 -0.0046 C 0 0 1.7203 1.6735 0.0008 C 0 0 2.8485 0.9168 0.0004 C 0 0 2.7494 -0.4898 -0.0002 C 0 0 3.7687 -1.1564 -0.0007 O 0 0 1.5606 -1.1129 0.0001 O 0 0 -4.3737 0.4450 -0.8887 H 0 0 -4.3734 0.4443 0.8913 H 0 0 -5.2479 -0.8249 0.0009 H 0 0 -0.8510 -2.1588 -0.0008 H 0 0 -0.7541 2.7890 0.0017 H 0 0 -2.8891 1.6020 -0.0087 H 0 0 1.7758 2.7521 0.0016 H 0 0 3.8187 1.3912 0.0001 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 13 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 7 18 1 0 8 19 1 0 9 10 2 0 9 20 1 0 10 11 1 0 10 21 1 0 11 12 2 0 11 13 1 0 M END > Phyto_00610 > 7-Methoxycoumarin $$$$ Phyto_00611 SciTegic07211614013D 20 20 0 0 0 0 999 V2000 3.5557 -0.5904 -0.0445 C 0 0 2.1426 -0.9239 -0.0621 O 0 0 1.2712 0.1004 0.0247 C 0 0 1.6810 1.2411 0.1127 O 0 0 -0.1781 -0.1626 0.0129 C 0 0 -0.6546 -1.4762 0.0359 C 0 0 -2.0113 -1.7153 0.0252 C 0 0 -2.9084 -0.6595 -0.0083 C 0 0 -2.4542 0.6434 -0.0259 C 0 0 -1.0898 0.9050 -0.0210 C 0 0 -0.6303 2.2149 -0.0436 N 0 0 3.7968 -0.0790 0.8874 H 0 0 4.1456 -1.5039 -0.1207 H 0 0 3.7856 0.0619 -0.8870 H 0 0 0.0398 -2.3029 0.0624 H 0 0 -2.3778 -2.7311 0.0433 H 0 0 -3.9700 -0.8577 -0.0164 H 0 0 -3.1600 1.4605 -0.0475 H 0 0 0.3182 2.3977 0.0454 H 0 0 -1.2572 2.9470 -0.1523 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 15 1 0 7 8 2 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 2 0 9 18 1 0 10 11 1 0 11 19 1 0 11 20 1 0 M END > Phyto_00611 > Methyl anthranilate $$$$ Phyto_00612 SciTegic07211614013D 54 58 0 0 0 0 999 V2000 1.4444 -0.6274 -1.4457 C 0 0 1.2745 -0.6118 0.0716 C 0 0 1 0 0 0 1.9720 -1.8572 0.6427 C 0 0 3.4074 -1.9731 0.1313 C 0 0 4.0674 -0.6213 0.0526 C 0 0 3.4267 0.5472 0.2917 C 0 0 1.9797 0.6095 0.6780 C 0 0 1 0 0 0 1.9124 0.5381 1.7717 H 0 0 1.3030 1.8973 0.2370 C 0 0 -0.1100 1.9072 0.8374 C 0 0 -0.9029 0.7231 0.3183 C 0 0 2 0 0 0 -0.1880 -0.6071 0.4654 C 0 0 1 0 0 0 -0.1788 -0.8110 1.5714 H 0 0 -0.9764 -1.7624 -0.1211 C 0 0 -1.8425 -1.4396 -1.3198 C 0 0 -2.4949 -0.0641 -1.2697 C 0 0 2 0 0 0 -3.1098 0.1364 -2.1567 H 0 0 -1.3360 0.9690 -1.1408 C 0 0 -3.2840 0.1597 0.0343 C 0 0 2 0 0 0 -2.2451 0.6026 1.0829 C 0 0 -4.0282 -1.0921 0.4847 C 0 0 -4.7472 -0.8120 1.6874 O 0 0 -4.2317 1.2229 -0.1647 O 0 0 -5.2094 0.9493 -1.1703 C 0 0 4.3579 1.5807 0.1132 C 0 0 5.5232 0.9942 -0.2276 C 0 0 5.3386 -0.3381 -0.2555 O 0 0 1.0879 0.3153 -1.8610 H 0 0 2.4982 -0.7576 -1.6921 H 0 0 0.8683 -1.4511 -1.8673 H 0 0 1.9732 -1.7842 1.7316 H 0 0 1.4063 -2.7436 0.3482 H 0 0 3.9816 -2.6047 0.8226 H 0 0 3.4230 -2.4504 -0.8488 H 0 0 1.2531 1.9662 -0.8438 H 0 0 1.8626 2.7523 0.6255 H 0 0 -0.0447 1.8482 1.9237 H 0 0 -0.6180 2.8310 0.5564 H 0 0 -1.5937 -2.1992 0.6719 H 0 0 -0.2697 -2.5530 -0.4126 H 0 0 -2.6094 -2.2146 -1.4391 H 0 0 -1.2207 -1.4976 -2.2295 H 0 0 -1.7290 1.9884 -1.2577 H 0 0 -0.5587 0.7930 -1.8687 H 0 0 -2.1504 -0.1408 1.8709 H 0 0 -2.5106 1.5734 1.4992 H 0 0 -4.7272 -1.3990 -0.2933 H 0 0 -3.3129 -1.8940 0.6674 H 0 0 -5.2454 -1.5655 2.0325 H 0 0 -5.9469 1.7517 -1.1878 H 0 0 -4.7216 0.8828 -2.1428 H 0 0 -5.7055 0.0047 -0.9473 H 0 0 4.1797 2.6403 0.2259 H 0 0 6.4476 1.5080 -0.4445 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 7 1 0 2 12 1 0 2 3 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 4 33 1 0 4 34 1 0 5 27 1 0 5 6 2 0 6 7 1 0 6 25 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 18 1 0 11 20 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 39 1 0 14 40 1 0 15 16 1 0 15 41 1 0 15 42 1 0 16 17 1 0 16 18 1 0 16 19 1 0 18 43 1 0 18 44 1 0 19 20 1 0 19 21 1 0 19 23 1 0 20 45 1 0 20 46 1 0 21 22 1 0 21 47 1 0 21 48 1 0 22 49 1 0 23 24 1 0 24 50 1 0 24 51 1 0 24 52 1 0 25 26 2 0 25 53 1 0 26 27 1 0 26 54 1 0 M END > Phyto_00612 > 16-O-Methylcafestol $$$$ Phyto_00613 SciTegic07211614013D 35 34 0 0 0 0 999 V2000 -7.2535 0.1933 -0.0019 C 0 0 -5.9539 -0.6142 -0.0015 C 0 0 -4.7594 0.3419 -0.0007 C 0 0 -3.4598 -0.4656 -0.0003 C 0 0 -2.2653 0.4905 0.0005 C 0 0 -0.9658 -0.3170 0.0009 C 0 0 0.2287 0.6391 0.0017 C 0 0 1.5283 -0.1683 0.0021 C 0 0 2.7228 0.7877 0.0029 C 0 0 4.0028 -0.0076 0.0033 C 0 0 3.9637 -1.2152 0.0029 O 0 0 5.1864 0.6256 -0.0016 O 0 0 6.3779 -0.2043 -0.0071 C 0 0 -8.1044 -0.4878 -0.0024 H 0 0 -7.2913 0.8213 0.8883 H 0 0 -7.2905 0.8217 -0.8917 H 0 0 -5.9161 -1.2421 -0.8916 H 0 0 -5.9169 -1.2426 0.8884 H 0 0 -4.7972 0.9699 0.8894 H 0 0 -4.7964 0.9703 -0.8905 H 0 0 -3.4220 -1.0935 -0.8904 H 0 0 -3.4228 -1.0940 0.8896 H 0 0 -2.3032 1.1185 0.8906 H 0 0 -2.3024 1.1189 -0.8893 H 0 0 -0.9279 -0.9449 -0.8892 H 0 0 -0.9288 -0.9454 0.8907 H 0 0 0.1909 1.2671 0.8918 H 0 0 0.1917 1.2675 -0.8882 H 0 0 1.5661 -0.7963 -0.8880 H 0 0 1.5653 -0.7968 0.8919 H 0 0 2.6849 1.4157 0.8930 H 0 0 2.6857 1.4162 -0.8870 H 0 0 6.3785 -0.8332 -0.8974 H 0 0 7.2633 0.4314 -0.0107 H 0 0 6.3862 -0.8339 0.8826 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 17 1 0 2 18 1 0 3 4 1 0 3 19 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 23 1 0 5 24 1 0 6 7 1 0 6 25 1 0 6 26 1 0 7 8 1 0 7 27 1 0 7 28 1 0 8 9 1 0 8 29 1 0 8 30 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 33 1 0 13 34 1 0 13 35 1 0 M END > Phyto_00613 > Methyl caprate $$$$ Phyto_00614 SciTegic07211614013D 23 22 0 0 0 0 999 V2000 -4.6286 0.1887 -0.0022 C 0 0 -3.2887 -0.5500 -0.0017 C 0 0 -2.1457 0.4670 0.0004 C 0 0 -0.8058 -0.2717 0.0010 C 0 0 0.3372 0.7454 0.0031 C 0 0 1.6570 0.0178 0.0037 C 0 0 1.6808 -1.1902 0.0024 O 0 0 2.8059 0.7117 -0.0001 O 0 0 4.0390 -0.0549 -0.0056 C 0 0 -4.6996 0.8132 0.8883 H 0 0 -4.6979 0.8150 -0.8916 H 0 0 -5.4429 -0.5358 -0.0038 H 0 0 -3.2178 -1.1745 -0.8922 H 0 0 -3.2195 -1.1763 0.8877 H 0 0 -2.2167 1.0915 0.8910 H 0 0 -2.2149 1.0933 -0.8890 H 0 0 -0.7349 -0.8961 -0.8896 H 0 0 -0.7366 -0.8980 0.8904 H 0 0 0.2663 1.3698 0.8937 H 0 0 0.2680 1.3717 -0.8863 H 0 0 4.0797 -0.6839 0.8837 H 0 0 4.0729 -0.6823 -0.8963 H 0 0 4.8902 0.6261 -0.0082 H 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 21 1 0 9 22 1 0 9 23 1 0 M END > Phyto_00614 > Methyl caproate $$$$ Phyto_00615 SciTegic07211614013D 29 28 0 0 0 0 999 V2000 -5.9509 0.1843 -0.0020 C 0 0 -4.6354 -0.5969 -0.0016 C 0 0 -3.4603 0.3829 -0.0003 C 0 0 -2.1448 -0.3983 0.0001 C 0 0 -0.9698 0.5815 0.0014 C 0 0 0.3458 -0.1997 0.0018 C 0 0 1.5208 0.7802 0.0031 C 0 0 2.8166 0.0107 0.0035 C 0 0 2.8017 -1.1975 0.0028 O 0 0 3.9872 0.6675 -0.0010 O 0 0 5.1951 -0.1383 -0.0065 C 0 0 -6.0015 0.8111 0.8883 H 0 0 -6.0004 0.8121 -0.8917 H 0 0 -6.7880 -0.5138 -0.0030 H 0 0 -4.5848 -1.2238 -0.8919 H 0 0 -4.5859 -1.2248 0.8880 H 0 0 -3.5109 1.0097 0.8900 H 0 0 -3.5098 1.0107 -0.8900 H 0 0 -2.0942 -1.0252 -0.8902 H 0 0 -2.0954 -1.0261 0.8897 H 0 0 -1.0204 1.2084 0.8917 H 0 0 -1.0192 1.2094 -0.8883 H 0 0 0.3964 -0.8265 -0.8885 H 0 0 0.3952 -0.8275 0.8915 H 0 0 1.4702 1.4070 0.8934 H 0 0 1.4714 1.4080 -0.8866 H 0 0 5.2085 -0.7668 -0.8969 H 0 0 6.0676 0.5150 -0.0097 H 0 0 5.2159 -0.7679 0.8830 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 3 1 0 2 15 1 0 2 16 1 0 3 4 1 0 3 17 1 0 3 18 1 0 4 5 1 0 4 19 1 0 4 20 1 0 5 6 1 0 5 21 1 0 5 22 1 0 6 7 1 0 6 23 1 0 6 24 1 0 7 8 1 0 7 25 1 0 7 26 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 27 1 0 11 28 1 0 11 29 1 0 M END > Phyto_00615 > Methyl caprylate $$$$ Phyto_00616 SciTegic07211614013D 22 22 0 0 0 0 999 V2000 4.7261 0.4012 -0.0046 C 0 0 3.3690 0.8488 -0.0022 O 0 0 2.4109 -0.1009 0.0005 C 0 0 2.7205 -1.2771 0.0008 O 0 0 1.0001 0.2838 0.0030 C 0 0 0.0419 -0.6660 0.0057 C 0 0 -1.3780 -0.2788 0.0022 C 0 0 -1.7381 1.0726 0.0076 C 0 0 -3.0705 1.4272 -0.0020 C 0 0 -4.0505 0.4499 -0.0046 C 0 0 -3.7023 -0.8896 -0.0042 C 0 0 -2.3742 -1.2604 -0.0009 C 0 0 4.9121 -0.1999 0.8855 H 0 0 4.9084 -0.2012 -0.8945 H 0 0 5.3931 1.2634 -0.0066 H 0 0 0.7252 1.3282 0.0028 H 0 0 0.3168 -1.7104 0.0060 H 0 0 -0.9745 1.8363 0.0145 H 0 0 -3.3502 2.4704 -0.0031 H 0 0 -5.0925 0.7340 -0.0072 H 0 0 -4.4727 -1.6464 -0.0062 H 0 0 -2.1040 -2.3061 -0.0009 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 5 16 1 0 6 7 1 0 6 17 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 19 1 0 10 11 1 0 10 20 1 0 11 12 2 0 11 21 1 0 12 22 1 0 M END > Phyto_00616 > Methyl trans-cinnamate $$$$ Phyto_00617 SciTegic07211614013D 31 34 0 0 0 0 999 V2000 -4.3231 1.8139 0.7582 C 0 0 -3.7953 1.2383 -0.4385 O 0 0 -2.8111 0.3124 -0.2957 C 0 0 -3.1390 -1.0379 -0.1683 C 0 0 -4.4476 -1.4063 -0.1922 O 0 0 -2.1651 -2.0147 -0.0181 C 0 0 -0.8288 -1.6386 0.0127 C 0 0 -0.5059 -0.2711 -0.1170 C 0 0 -1.4786 0.7129 -0.2775 C 0 0 -1.1064 2.0078 -0.4306 O 0 0 0.0979 2.4032 0.0467 C 0 0 1.2313 1.4669 -0.0014 C 0 0 2.5672 1.8427 0.0445 C 0 0 3.5470 0.8610 0.0182 C 0 0 4.8548 1.2296 0.0696 O 0 0 3.2261 -0.4946 -0.0614 C 0 0 4.2157 -1.4257 -0.0766 O 0 0 1.8948 -0.8954 -0.1195 C 0 0 1.5316 -2.1974 -0.2280 O 0 0 0.2971 -2.5689 0.1877 C 0 0 0.1219 -3.6581 0.6997 O 0 0 0.9154 0.0940 -0.0849 C 0 0 0.2402 3.5188 0.5099 O 0 0 -4.7486 1.0280 1.3824 H 0 0 -3.5240 2.3173 1.3024 H 0 0 -5.0993 2.5353 0.5028 H 0 0 -4.8684 -1.4200 0.6783 H 0 0 -2.4429 -3.0543 0.0739 H 0 0 2.8401 2.8861 0.1010 H 0 0 5.2546 1.3830 -0.7975 H 0 0 4.5280 -1.6534 -0.9630 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 3 9 1 0 3 4 2 0 4 5 1 0 4 6 1 0 5 27 1 0 6 7 2 0 6 28 1 0 7 20 1 0 7 8 1 0 8 22 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 23 2 0 12 22 1 0 12 13 2 0 13 14 1 0 13 29 1 0 14 15 1 0 14 16 2 0 15 30 1 0 16 17 1 0 16 18 1 0 17 31 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 M END > Phyto_00617 > 3-Methyl ellagic acid $$$$ Phyto_00618 SciTegic07211614013D 27 27 0 0 0 0 999 V2000 -3.2356 -2.0946 0.2777 C 0 0 -2.7842 -0.7392 0.2455 O 0 0 -1.4617 -0.5345 0.0035 C 0 0 -0.9533 0.7601 -0.0418 C 0 0 0.3950 0.9634 -0.2884 C 0 0 1.2319 -0.1185 -0.4886 C 0 0 0.7257 -1.4045 -0.4492 C 0 0 -0.6174 -1.6145 -0.1981 C 0 0 2.6980 0.1045 -0.7566 C 0 0 3.4500 0.1242 0.5492 C 0 0 4.4588 -0.6902 0.7364 C 0 0 -1.7778 1.8234 0.1558 O 0 0 -1.1865 3.1229 0.0955 C 0 0 -4.3066 -2.1162 0.4794 H 0 0 -3.0375 -2.5664 -0.6847 H 0 0 -2.7070 -2.6350 1.0630 H 0 0 0.7920 1.9671 -0.3244 H 0 0 1.3819 -2.2470 -0.6105 H 0 0 -1.0094 -2.6203 -0.1634 H 0 0 2.8330 1.0575 -1.2681 H 0 0 3.0795 -0.7016 -1.3834 H 0 0 3.1545 0.8068 1.3322 H 0 0 4.9950 -0.6791 1.6739 H 0 0 4.7544 -1.3727 -0.0466 H 0 0 -0.4132 3.2060 0.8592 H 0 0 -0.7432 3.2750 -0.8886 H 0 0 -1.9522 3.8789 0.2699 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 5 17 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 18 1 0 8 19 1 0 9 10 1 0 9 20 1 0 9 21 1 0 10 11 2 0 10 22 1 0 11 23 1 0 11 24 1 0 12 13 1 0 13 25 1 0 13 26 1 0 13 27 1 0 M END > Phyto_00618 > Methyleugenol $$$$ Phyto_00619 SciTegic07211614013D 21 21 0 0 0 0 999 V2000 -4.3586 0.5337 -0.0197 C 0 0 -2.9249 0.7628 -0.0073 O 0 0 -2.1314 -0.3262 -0.0010 C 0 0 -2.6241 -1.4369 -0.0056 O 0 0 -0.6650 -0.1701 0.0116 C 0 0 0.1592 -1.2988 0.0182 C 0 0 1.5332 -1.1495 0.0243 C 0 0 2.0965 0.1239 0.0287 C 0 0 1.2777 1.2502 0.0274 C 0 0 -0.0969 1.1068 0.0223 C 0 0 1.8312 2.4925 0.0317 O 0 0 3.4476 0.2678 0.0346 O 0 0 2.3359 -2.2474 0.0255 O 0 0 -4.6287 -0.0306 -0.9122 H 0 0 -4.6440 -0.0313 0.8677 H 0 0 -4.8796 1.4912 -0.0238 H 0 0 -0.2771 -2.2867 0.0141 H 0 0 -0.7315 1.9807 0.0217 H 0 0 1.9946 2.8533 -0.8504 H 0 0 3.8425 0.3108 -0.8470 H 0 0 2.5717 -2.5632 -0.8575 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 17 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 10 18 1 0 11 19 1 0 12 20 1 0 13 21 1 0 M END > Phyto_00619 > Methyl gallate $$$$ Phyto_00620 SciTegic07211614013D 23 22 0 0 0 0 999 V2000 3.7374 -0.6902 -0.0439 C 0 0 2.3914 -0.0124 -0.0451 C 0 0 1.3501 -0.6230 0.4636 C 0 0 0.0309 0.0978 0.5688 C 0 0 -1.0559 -0.7233 -0.1281 C 0 0 -2.3751 -0.0025 -0.0229 C 0 0 -2.4395 1.0585 0.5502 O 0 0 -3.6141 -0.6057 -0.6330 C 0 0 2.2434 1.3679 -0.6316 C 0 0 3.6485 -1.6737 0.4177 H 0 0 4.0894 -0.8008 -1.0696 H 0 0 4.4477 -0.0865 0.5209 H 0 0 1.4359 -1.6445 0.8036 H 0 0 -0.2294 0.2279 1.6192 H 0 0 0.1112 1.0741 0.0908 H 0 0 -0.7956 -0.8534 -1.1785 H 0 0 -1.1363 -1.6996 0.3499 H 0 0 -3.3618 -1.5562 -1.1031 H 0 0 -4.3586 -0.7717 0.1456 H 0 0 -4.0180 0.0746 -1.3828 H 0 0 1.9683 2.0696 0.1558 H 0 0 3.1885 1.6759 -1.0788 H 0 0 1.4664 1.3565 -1.3959 H 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 14 1 0 4 15 1 0 5 6 1 0 5 16 1 0 5 17 1 0 6 7 2 0 6 8 1 0 8 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 9 23 1 0 M END > Phyto_00620 > 6-Methyl 5-heptene 2-one $$$$ Phyto_00621 SciTegic07211614013D 41 40 0 0 0 0 999 V2000 -8.5431 0.2060 -0.0017 C 0 0 -7.2544 -0.6187 -0.0013 C 0 0 -6.0473 0.3214 -0.0008 C 0 0 -4.7586 -0.5032 -0.0004 C 0 0 -3.5515 0.4369 0.0000 C 0 0 -2.2628 -0.3878 0.0004 C 0 0 -1.0557 0.5523 0.0009 C 0 0 0.2330 -0.2724 0.0013 C 0 0 1.4401 0.6677 0.0018 C 0 0 2.7288 -0.1570 0.0022 C 0 0 3.9359 0.7832 0.0026 C 0 0 5.2053 -0.0291 0.0030 C 0 0 5.1501 -1.2361 0.0030 O 0 0 6.3972 0.5882 -0.0021 O 0 0 7.5775 -0.2574 -0.0076 C 0 0 -8.5725 0.8346 0.8883 H 0 0 -8.5719 0.8347 -0.8917 H 0 0 -9.4031 -0.4637 -0.0020 H 0 0 -7.2250 -1.2473 -0.8913 H 0 0 -7.2256 -1.2473 0.8887 H 0 0 -6.0767 0.9501 0.8892 H 0 0 -6.0761 0.9501 -0.8908 H 0 0 -4.7292 -1.1318 -0.8904 H 0 0 -4.7298 -1.1319 0.8895 H 0 0 -3.5809 1.0655 0.8900 H 0 0 -3.5803 1.0656 -0.8899 H 0 0 -2.2334 -1.0164 -0.8896 H 0 0 -2.2340 -1.0165 0.8904 H 0 0 -1.0851 1.1809 0.8909 H 0 0 -1.0844 1.1810 -0.8891 H 0 0 0.2624 -0.9010 -0.8887 H 0 0 0.2618 -0.9011 0.8913 H 0 0 1.4108 1.2963 0.8918 H 0 0 1.4114 1.2964 -0.8882 H 0 0 2.7582 -0.7856 -0.8878 H 0 0 2.7576 -0.7856 0.8921 H 0 0 3.9066 1.4118 0.8926 H 0 0 3.9072 1.4118 -0.8873 H 0 0 7.5776 -0.8869 0.8822 H 0 0 7.5697 -0.8864 -0.8977 H 0 0 8.4713 0.3665 -0.0114 H 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 2 19 1 0 2 20 1 0 3 4 1 0 3 21 1 0 3 22 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 25 1 0 5 26 1 0 6 7 1 0 6 27 1 0 6 28 1 0 7 8 1 0 7 29 1 0 7 30 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 1 0 9 33 1 0 9 34 1 0 10 11 1 0 10 35 1 0 10 36 1 0 11 12 1 0 11 37 1 0 11 38 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 39 1 0 15 40 1 0 15 41 1 0 M END > Phyto_00621 > Methyl laurate $$$$ Phyto_00622 SciTegic07211614013D 56 55 0 0 0 0 999 V2000 -11.7141 -0.5459 -0.0012 C 0 0 -10.4839 0.3638 -0.0013 C 0 0 -9.2162 -0.4928 -0.0007 C 0 0 -7.9860 0.4168 -0.0008 C 0 0 -6.7183 -0.4398 -0.0003 C 0 0 -5.4881 0.4699 -0.0003 C 0 0 -4.2204 -0.3868 0.0002 C 0 0 -2.9902 0.5229 0.0002 C 0 0 -1.7225 -0.3337 0.0007 C 0 0 -0.4922 0.5759 0.0006 C 0 0 0.7755 -0.2807 0.0012 C 0 0 2.0057 0.6290 0.0011 C 0 0 3.2734 -0.2277 0.0017 C 0 0 4.5036 0.6820 0.0016 C 0 0 5.7713 -0.1747 0.0021 C 0 0 7.0015 0.7350 0.0021 C 0 0 8.2502 -0.1087 0.0026 C 0 0 8.1648 -1.3140 0.0030 O 0 0 9.4571 0.4786 -0.0029 O 0 0 10.6159 -0.3962 -0.0083 C 0 0 -11.7006 -1.1753 -0.8910 H 0 0 -11.7009 -1.1747 0.8890 H 0 0 -12.6173 0.0644 -0.0016 H 0 0 -10.4974 0.9933 0.8885 H 0 0 -10.4971 0.9927 -0.8915 H 0 0 -9.2027 -1.1223 -0.8905 H 0 0 -9.2030 -1.1217 0.8895 H 0 0 -7.9995 1.0463 0.8890 H 0 0 -7.9992 1.0457 -0.8910 H 0 0 -6.7048 -1.0693 -0.8900 H 0 0 -6.7051 -1.0687 0.8899 H 0 0 -5.5016 1.0993 0.8894 H 0 0 -5.5013 1.0987 -0.8905 H 0 0 -4.2068 -1.0162 -0.8895 H 0 0 -4.2072 -1.0156 0.8904 H 0 0 -3.0037 1.1524 0.8899 H 0 0 -3.0033 1.1518 -0.8900 H 0 0 -1.7089 -0.9632 -0.8891 H 0 0 -1.7093 -0.9626 0.8909 H 0 0 -0.5058 1.2054 0.8904 H 0 0 -0.5054 1.2048 -0.8896 H 0 0 0.7890 -0.9102 -0.8886 H 0 0 0.7886 -0.9096 0.8914 H 0 0 1.9921 1.2584 0.8909 H 0 0 1.9925 1.2578 -0.8891 H 0 0 3.2869 -0.8572 -0.8881 H 0 0 3.2866 -0.8565 0.8919 H 0 0 4.4901 1.3115 0.8914 H 0 0 4.4904 1.3108 -0.8886 H 0 0 5.7848 -0.8041 -0.8876 H 0 0 5.7845 -0.8035 0.8923 H 0 0 6.9880 1.3645 0.8918 H 0 0 6.9883 1.3639 -0.8881 H 0 0 10.6004 -1.0252 0.8818 H 0 0 10.5923 -1.0252 -0.8981 H 0 0 11.5251 0.2051 -0.0124 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 24 1 0 2 25 1 0 3 4 1 0 3 26 1 0 3 27 1 0 4 5 1 0 4 28 1 0 4 29 1 0 5 6 1 0 5 30 1 0 5 31 1 0 6 7 1 0 6 32 1 0 6 33 1 0 7 8 1 0 7 34 1 0 7 35 1 0 8 9 1 0 8 36 1 0 8 37 1 0 9 10 1 0 9 38 1 0 9 39 1 0 10 11 1 0 10 40 1 0 10 41 1 0 11 12 1 0 11 42 1 0 11 43 1 0 12 13 1 0 12 44 1 0 12 45 1 0 13 14 1 0 13 46 1 0 13 47 1 0 14 15 1 0 14 48 1 0 14 49 1 0 15 16 1 0 15 50 1 0 15 51 1 0 16 17 1 0 16 52 1 0 16 53 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 54 1 0 20 55 1 0 20 56 1 0 M END > Phyto_00622 > Methyl margarate $$$$ Phyto_00623 SciTegic07211614013D 23 23 0 0 0 0 999 V2000 -2.1130 -2.6108 0.1033 C 0 0 -0.9300 -1.7560 -0.0227 N 0 0 -1.0679 -0.3745 -0.0158 C 0 0 -2.3322 0.2011 -0.0104 C 0 0 -2.4666 1.5745 0.0013 C 0 0 -1.3458 2.3896 -0.0029 C 0 0 -0.0835 1.8378 -0.0135 C 0 0 0.0700 0.4487 -0.0200 C 0 0 1.4165 -0.1482 -0.0319 C 0 0 1.5469 -1.3512 -0.1436 O 0 0 2.5039 0.6398 0.0812 O 0 0 3.7988 -0.0168 0.0619 C 0 0 -1.8095 -3.6574 0.0777 H 0 0 -2.7959 -2.4102 -0.7223 H 0 0 -2.6140 -2.4009 1.0484 H 0 0 -0.0504 -2.1551 -0.1109 H 0 0 -3.2109 -0.4269 -0.0116 H 0 0 -3.4517 2.0170 0.0096 H 0 0 -1.4625 3.4632 0.0018 H 0 0 0.7863 2.4779 -0.0171 H 0 0 3.8609 -0.7223 0.8905 H 0 0 3.9211 -0.5512 -0.8802 H 0 0 4.5865 0.7301 0.1608 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 16 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 19 1 0 7 8 2 0 7 20 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 21 1 0 12 22 1 0 12 23 1 0 M END > Phyto_00623 > Methyl N-methylanthranilate $$$$ Phyto_00624 SciTegic07211614013D 47 46 0 0 0 0 999 V2000 -9.8240 0.2192 -0.0016 C 0 0 -8.5429 -0.6173 -0.0012 C 0 0 -7.3272 0.3116 -0.0009 C 0 0 -6.0462 -0.5250 -0.0005 C 0 0 -4.8304 0.4039 -0.0003 C 0 0 -3.5494 -0.4327 0.0002 C 0 0 -2.3336 0.4962 0.0004 C 0 0 -1.0526 -0.3404 0.0008 C 0 0 0.1631 0.5885 0.0011 C 0 0 1.4442 -0.2480 0.0015 C 0 0 2.6599 0.6809 0.0018 C 0 0 3.9409 -0.1557 0.0022 C 0 0 5.1567 0.7732 0.0024 C 0 0 6.4184 -0.0508 0.0028 C 0 0 6.3521 -1.2573 0.0029 O 0 0 7.6160 0.5555 -0.0025 O 0 0 8.7885 -0.3010 -0.0079 C 0 0 -9.8470 0.8480 -0.8916 H 0 0 -10.6901 -0.4425 -0.0018 H 0 0 -9.8475 0.8482 0.8883 H 0 0 -8.5194 -1.2463 -0.8911 H 0 0 -8.5199 -1.2461 0.8889 H 0 0 -7.3507 0.9405 0.8890 H 0 0 -7.3502 0.9404 -0.8910 H 0 0 -6.0227 -1.1540 -0.8904 H 0 0 -6.0232 -1.1538 0.8896 H 0 0 -4.8539 1.0329 0.8897 H 0 0 -4.8534 1.0327 -0.8903 H 0 0 -3.5259 -1.0617 -0.8897 H 0 0 -3.5264 -1.0615 0.8902 H 0 0 -2.3571 1.1252 0.8903 H 0 0 -2.3567 1.1250 -0.8896 H 0 0 -1.0291 -0.9693 -0.8891 H 0 0 -1.0296 -0.9692 0.8909 H 0 0 0.1396 1.2175 0.8910 H 0 0 0.1401 1.2173 -0.8890 H 0 0 1.4677 -0.8770 -0.8884 H 0 0 1.4672 -0.8768 0.8916 H 0 0 2.6364 1.3098 0.8917 H 0 0 2.6369 1.3097 -0.8883 H 0 0 3.9644 -0.7847 -0.8877 H 0 0 3.9639 -0.7845 0.8922 H 0 0 5.1332 1.4021 0.8923 H 0 0 5.1337 1.4020 -0.8876 H 0 0 9.6880 0.3145 -0.0119 H 0 0 8.7828 -0.9304 0.8820 H 0 0 8.7747 -0.9301 -0.8980 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 21 1 0 2 22 1 0 3 4 1 0 3 23 1 0 3 24 1 0 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 6 29 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 12 1 0 11 39 1 0 11 40 1 0 12 13 1 0 12 41 1 0 12 42 1 0 13 14 1 0 13 43 1 0 13 44 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 45 1 0 17 46 1 0 17 47 1 0 M END > Phyto_00624 > Methyl myristate $$$$ Phyto_00625 SciTegic07211614013D 17 17 0 0 0 0 999 V2000 3.4691 0.5191 -0.0005 C 0 0 2.0396 0.7737 -0.0002 O 0 0 1.2271 -0.3008 0.0000 C 0 0 1.6998 -1.4197 -0.0001 O 0 0 -0.2388 -0.1183 0.0003 C 0 0 -0.7947 1.1620 0.0008 C 0 0 -2.1014 1.3245 0.0020 N 0 0 -2.9313 0.2989 -0.0036 C 0 0 -2.4596 -1.0018 0.0013 C 0 0 -1.0947 -1.2272 0.0005 C 0 0 3.7369 -0.0504 0.8894 H 0 0 3.7365 -0.0505 -0.8906 H 0 0 4.0069 1.4672 -0.0007 H 0 0 -0.1475 2.0266 0.0006 H 0 0 -3.9964 0.4776 -0.0075 H 0 0 -3.1498 -1.8325 0.0011 H 0 0 -0.6992 -2.2322 -0.0002 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 14 1 0 7 8 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 16 1 0 10 17 1 0 M END > Phyto_00625 > Methyl nicotinate $$$$ Phyto_00626 SciTegic07211614013D 34 33 0 0 0 0 999 V2000 -6.6717 0.2462 -0.0006 C 0 0 -5.3820 -0.5770 -0.0011 C 0 0 -4.1760 0.3645 0.0000 C 0 0 -2.8863 -0.4587 -0.0005 C 0 0 -1.6803 0.4828 0.0007 C 0 0 -0.3907 -0.3404 0.0002 C 0 0 0.8154 0.6011 0.0013 C 0 0 2.1050 -0.2221 0.0008 C 0 0 3.3110 0.7195 0.0020 C 0 0 4.5813 -0.0914 0.0015 C 0 0 4.5276 -1.2978 0.0003 O 0 0 5.9186 0.6033 -0.0039 C 0 0 -7.5309 -0.4246 -0.0014 H 0 0 -6.7017 0.8739 0.8900 H 0 0 -6.7013 0.8756 -0.8900 H 0 0 -5.3520 -1.2048 -0.8917 H 0 0 -5.3524 -1.2065 0.8883 H 0 0 -4.2060 0.9923 0.8906 H 0 0 -4.2056 0.9939 -0.8893 H 0 0 -2.8563 -1.0865 -0.8910 H 0 0 -2.8567 -1.0881 0.8889 H 0 0 -1.7103 1.1106 0.8913 H 0 0 -1.7099 1.1123 -0.8887 H 0 0 -0.3607 -0.9681 -0.8904 H 0 0 -0.3610 -0.9698 0.8896 H 0 0 0.7854 1.2289 0.8919 H 0 0 0.7857 1.2306 -0.8881 H 0 0 2.1350 -0.8498 -0.8898 H 0 0 2.1346 -0.8515 0.8902 H 0 0 3.2810 1.3472 0.8925 H 0 0 3.2814 1.3489 -0.8874 H 0 0 6.2363 0.7720 -1.0328 H 0 0 5.8332 1.5600 0.5115 H 0 0 6.6537 -0.0196 0.5059 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 16 1 0 2 17 1 0 3 4 1 0 3 18 1 0 3 19 1 0 4 5 1 0 4 20 1 0 4 21 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 2 0 10 12 1 0 12 32 1 0 12 33 1 0 12 34 1 0 M END > Phyto_00626 > Methyl nonyl ketone $$$$ Phyto_00627 SciTegic07211614013D 53 52 0 0 0 0 999 V2000 -11.0986 0.2319 -0.0015 C 0 0 -9.8232 -0.6132 -0.0011 C 0 0 -8.6012 0.3075 -0.0010 C 0 0 -7.3259 -0.5377 -0.0005 C 0 0 -6.1039 0.3831 -0.0004 C 0 0 -4.8285 -0.4621 0.0000 C 0 0 -3.6066 0.4586 0.0001 C 0 0 -2.3312 -0.3865 0.0005 C 0 0 -1.1092 0.5342 0.0006 C 0 0 0.1662 -0.3109 0.0011 C 0 0 1.3881 0.6098 0.0012 C 0 0 2.6635 -0.2353 0.0016 C 0 0 3.8854 0.6854 0.0017 C 0 0 5.1608 -0.1598 0.0021 C 0 0 6.3828 0.7610 0.0022 C 0 0 7.6390 -0.0715 0.0027 C 0 0 7.5646 -1.2774 0.0029 O 0 0 8.8406 0.5268 -0.0028 O 0 0 10.0073 -0.3375 -0.0082 C 0 0 -11.9691 -0.4240 -0.0016 H 0 0 -11.1178 0.8611 0.8884 H 0 0 -11.1174 0.8608 -0.8916 H 0 0 -9.8040 -1.2424 -0.8909 H 0 0 -9.8043 -1.2421 0.8891 H 0 0 -8.6205 0.9367 0.8889 H 0 0 -8.6201 0.9363 -0.8911 H 0 0 -7.3066 -1.1669 -0.8904 H 0 0 -7.3070 -1.1665 0.8896 H 0 0 -6.1231 1.0123 0.8894 H 0 0 -6.1227 1.0119 -0.8905 H 0 0 -4.8093 -1.0913 -0.8898 H 0 0 -4.8097 -1.0909 0.8901 H 0 0 -3.6258 1.0878 0.8900 H 0 0 -3.6254 1.0875 -0.8900 H 0 0 -2.3119 -1.0157 -0.8893 H 0 0 -2.3123 -1.0154 0.8907 H 0 0 -1.1285 1.1634 0.8905 H 0 0 -1.1281 1.1631 -0.8895 H 0 0 0.1854 -0.9401 -0.8888 H 0 0 0.1850 -0.9398 0.8912 H 0 0 1.3689 1.2390 0.8910 H 0 0 1.3693 1.2387 -0.8889 H 0 0 2.6827 -0.8645 -0.8882 H 0 0 2.6823 -0.8642 0.8917 H 0 0 3.8662 1.3146 0.8916 H 0 0 3.8666 1.3142 -0.8884 H 0 0 5.1801 -0.7890 -0.8877 H 0 0 5.1797 -0.7886 0.8923 H 0 0 6.3635 1.3902 0.8921 H 0 0 6.3639 1.3898 -0.8879 H 0 0 9.9974 -0.9668 0.8818 H 0 0 9.9893 -0.9666 -0.8982 H 0 0 10.9109 0.2720 -0.0123 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 25 1 0 3 26 1 0 4 5 1 0 4 27 1 0 4 28 1 0 5 6 1 0 5 29 1 0 5 30 1 0 6 7 1 0 6 31 1 0 6 32 1 0 7 8 1 0 7 33 1 0 7 34 1 0 8 9 1 0 8 35 1 0 8 36 1 0 9 10 1 0 9 37 1 0 9 38 1 0 10 11 1 0 10 39 1 0 10 40 1 0 11 12 1 0 11 41 1 0 11 42 1 0 12 13 1 0 12 43 1 0 12 44 1 0 13 14 1 0 13 45 1 0 13 46 1 0 14 15 1 0 14 47 1 0 14 48 1 0 15 16 1 0 15 49 1 0 15 50 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 51 1 0 19 52 1 0 19 53 1 0 M END > Phyto_00627 > Methyl palmitate $$$$ Phyto_00628 SciTegic07211614013D 32 31 0 0 0 0 999 V2000 -6.5579 -0.5251 -0.0020 C 0 0 -5.3535 0.4184 -0.0013 C 0 0 -4.0625 -0.4026 -0.0007 C 0 0 -2.8580 0.5409 0.0001 C 0 0 -1.5670 -0.2801 0.0007 C 0 0 -0.3626 0.6634 0.0014 C 0 0 0.9285 -0.1576 0.0020 C 0 0 2.1329 0.7859 0.0028 C 0 0 3.4045 -0.0227 0.0034 C 0 0 3.3528 -1.2299 0.0032 O 0 0 4.5947 0.5980 -0.0015 O 0 0 5.7774 -0.2442 -0.0068 C 0 0 -6.5266 -1.1536 -0.8921 H 0 0 -6.5276 -1.1538 0.8879 H 0 0 -7.4777 0.0598 -0.0025 H 0 0 -5.3849 1.0469 0.8887 H 0 0 -5.3839 1.0470 -0.8912 H 0 0 -4.0311 -1.0311 -0.8907 H 0 0 -4.0321 -1.0313 0.8892 H 0 0 -2.8894 1.1694 0.8901 H 0 0 -2.8884 1.1696 -0.8899 H 0 0 -1.5357 -0.9086 -0.8894 H 0 0 -1.5366 -0.9088 0.8906 H 0 0 -0.3939 1.2919 0.8914 H 0 0 -0.3930 1.2921 -0.8885 H 0 0 0.9598 -0.7861 -0.8880 H 0 0 0.9589 -0.7862 0.8920 H 0 0 2.1016 1.4144 0.8928 H 0 0 2.1025 1.4146 -0.8872 H 0 0 5.7791 -0.8738 0.8830 H 0 0 5.7715 -0.8733 -0.8970 H 0 0 6.6695 0.3821 -0.0104 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 16 1 0 2 17 1 0 3 4 1 0 3 18 1 0 3 19 1 0 4 5 1 0 4 20 1 0 4 21 1 0 5 6 1 0 5 22 1 0 5 23 1 0 6 7 1 0 6 24 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 30 1 0 12 31 1 0 12 32 1 0 M END > Phyto_00628 > Methyl pelargonate $$$$ Phyto_00629 SciTegic07211614013D 19 19 0 0 0 0 999 V2000 3.5640 -0.5886 -0.0019 C 0 0 2.1520 -0.9270 -0.0049 O 0 0 1.2772 0.0979 0.0057 C 0 0 1.6832 1.2431 0.0172 O 0 0 -0.1722 -0.1702 0.0034 C 0 0 -0.6437 -1.4855 -0.0093 C 0 0 -2.0000 -1.7291 -0.0109 C 0 0 -2.8995 -0.6757 0.0005 C 0 0 -2.4475 0.6291 0.0179 C 0 0 -1.0862 0.8933 0.0144 C 0 0 -0.6408 2.1744 0.0272 O 0 0 4.1568 -1.5032 -0.0113 H 0 0 3.7973 0.0047 -0.8860 H 0 0 3.7978 -0.0133 0.8939 H 0 0 0.0539 -2.3099 -0.0174 H 0 0 -2.3634 -2.7461 -0.0207 H 0 0 -3.9607 -0.8761 -0.0005 H 0 0 -3.1551 1.4448 0.0309 H 0 0 -0.5119 2.5548 -0.8524 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 15 1 0 7 8 2 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 2 0 9 18 1 0 10 11 1 0 11 19 1 0 M END > Phyto_00629 > Methyl salicylate $$$$ Phyto_00630 SciTegic07211614013D 59 58 0 0 0 0 999 V2000 -12.3686 0.2437 -0.0014 C 0 0 -11.0975 -0.6079 -0.0010 C 0 0 -9.8709 0.3067 -0.0010 C 0 0 -8.5998 -0.5448 -0.0005 C 0 0 -7.3733 0.3698 -0.0005 C 0 0 -6.1021 -0.4818 -0.0001 C 0 0 -4.8756 0.4328 -0.0001 C 0 0 -3.6044 -0.4187 0.0003 C 0 0 -2.3779 0.4959 0.0003 C 0 0 -1.1068 -0.3557 0.0008 C 0 0 0.1198 0.5589 0.0008 C 0 0 1.3909 -0.2926 0.0012 C 0 0 2.6175 0.6220 0.0012 C 0 0 3.8886 -0.2296 0.0017 C 0 0 5.1152 0.6850 0.0016 C 0 0 6.3863 -0.1665 0.0021 C 0 0 7.6128 0.7481 0.0021 C 0 0 8.8649 -0.0907 0.0025 C 0 0 8.7844 -1.2962 0.0028 O 0 0 10.0694 0.5016 -0.0030 O 0 0 11.2318 -0.3686 -0.0084 C 0 0 -13.2424 -0.4079 -0.0014 H 0 0 -12.3847 0.8730 0.8884 H 0 0 -12.3843 0.8725 -0.8916 H 0 0 -11.0814 -1.2372 -0.8908 H 0 0 -11.0818 -1.2368 0.8892 H 0 0 -9.8870 0.9361 0.8888 H 0 0 -9.8867 0.9356 -0.8911 H 0 0 -8.5838 -1.1742 -0.8903 H 0 0 -8.5841 -1.1737 0.8896 H 0 0 -7.3893 0.9991 0.8893 H 0 0 -7.3890 0.9986 -0.8907 H 0 0 -6.0861 -1.1111 -0.8899 H 0 0 -6.0864 -1.1107 0.8901 H 0 0 -4.8916 1.0622 0.8897 H 0 0 -4.8913 1.0617 -0.8903 H 0 0 -3.5884 -1.0481 -0.8895 H 0 0 -3.5887 -1.0476 0.8905 H 0 0 -2.3939 1.1252 0.8901 H 0 0 -2.3936 1.1247 -0.8898 H 0 0 -1.0907 -0.9850 -0.8890 H 0 0 -1.0910 -0.9846 0.8909 H 0 0 0.1038 1.1883 0.8906 H 0 0 0.1041 1.1878 -0.8894 H 0 0 1.4070 -0.9220 -0.8886 H 0 0 1.4067 -0.9215 0.8914 H 0 0 2.6014 1.2513 0.8910 H 0 0 2.6018 1.2508 -0.8889 H 0 0 3.9047 -0.8589 -0.8882 H 0 0 3.9043 -0.8585 0.8918 H 0 0 5.0991 1.3144 0.8915 H 0 0 5.0994 1.3139 -0.8885 H 0 0 6.4023 -0.7959 -0.8877 H 0 0 6.4020 -0.7954 0.8922 H 0 0 7.5968 1.3774 0.8919 H 0 0 7.5971 1.3769 -0.8881 H 0 0 12.1385 0.2363 -0.0126 H 0 0 11.2188 -0.9977 0.8816 H 0 0 11.2106 -0.9976 -0.8983 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 37 1 0 8 38 1 0 9 10 1 0 9 39 1 0 9 40 1 0 10 11 1 0 10 41 1 0 10 42 1 0 11 12 1 0 11 43 1 0 11 44 1 0 12 13 1 0 12 45 1 0 12 46 1 0 13 14 1 0 13 47 1 0 13 48 1 0 14 15 1 0 14 49 1 0 14 50 1 0 15 16 1 0 15 51 1 0 15 52 1 0 16 17 1 0 16 53 1 0 16 54 1 0 17 18 1 0 17 55 1 0 17 56 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 57 1 0 21 58 1 0 21 59 1 0 M END > Phyto_00630 > Methyl stearate $$$$ Phyto_00631 SciTegic07211614013D 39 41 0 0 0 0 999 V2000 5.2354 -2.1067 -0.2052 C 0 0 4.0176 -1.2269 -0.0868 C 0 0 4.1927 0.1005 0.0293 C 0 0 3.0587 0.9507 0.1428 C 0 0 3.1791 2.1597 0.2497 O 0 0 1.7343 0.3110 0.1262 C 0 0 0.5561 1.0609 0.2344 C 0 0 -0.6614 0.4147 0.2140 C 0 0 -0.7377 -0.9696 0.0794 C 0 0 0.4341 -1.7149 -0.0239 C 0 0 1.6681 -1.0881 -0.0015 C 0 0 2.8097 -1.8015 -0.1019 O 0 0 -2.0328 -1.3882 0.0606 O 0 0 -2.8697 -0.3676 0.6298 C 0 0 1 0 0 0 -2.9799 -0.5135 1.7043 H 0 0 -2.0835 0.9297 0.3267 C 0 0 -4.2378 -0.3446 -0.0549 C 0 0 -4.9366 -1.6891 0.1566 C 0 0 -5.0907 0.7738 0.5473 C 0 0 -4.0662 -0.1118 -1.4543 O 0 0 0.6128 2.4110 0.3586 O 0 0 0.5988 3.1747 -0.8492 C 0 0 4.9245 -3.1479 -0.2908 H 0 0 5.8037 -1.8232 -1.0910 H 0 0 5.8588 -1.9854 0.6807 H 0 0 5.1884 0.5187 0.0366 H 0 0 0.3797 -2.7889 -0.1229 H 0 0 -2.1761 1.6419 1.1466 H 0 0 -2.4124 1.3742 -0.6126 H 0 0 -5.0675 -1.8666 1.2240 H 0 0 -5.9113 -1.6727 -0.3312 H 0 0 -4.3290 -2.4859 -0.2724 H 0 0 -4.5928 1.7317 0.3967 H 0 0 -6.0653 0.7902 0.0596 H 0 0 -5.2216 0.5963 1.6148 H 0 0 -3.6285 0.7248 -1.6631 H 0 0 0.6485 4.2366 -0.6082 H 0 0 1.4574 2.9007 -1.4623 H 0 0 -0.3201 2.9694 -1.3982 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 12 1 0 2 3 2 0 3 4 1 0 3 26 1 0 4 5 2 0 4 6 1 0 6 11 1 0 6 7 2 0 7 8 1 0 7 21 1 0 8 16 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 10 27 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 16 28 1 0 16 29 1 0 17 18 1 0 17 19 1 0 17 20 1 0 18 30 1 0 18 31 1 0 18 32 1 0 19 33 1 0 19 34 1 0 19 35 1 0 20 36 1 0 21 22 1 0 22 37 1 0 22 38 1 0 22 39 1 0 M END > Phyto_00631 > 5-O-Methylvisamminol $$$$ Phyto_00632 SciTegic07211614013D 36 38 0 0 0 0 999 V2000 5.3331 -1.2304 0.1900 C 0 0 3.9775 -1.6820 0.2121 O 0 0 3.0095 -0.7317 0.1378 C 0 0 1.6728 -1.1084 0.1547 C 0 0 0.6784 -0.1410 0.0790 C 0 0 1.0396 1.2142 -0.0144 C 0 0 2.3899 1.5847 -0.0312 C 0 0 3.3661 0.6089 0.0446 C 0 0 2.7381 2.8942 -0.1209 O 0 0 -0.0311 2.2221 -0.0937 C 0 0 0.2236 3.4127 -0.1757 O 0 0 -1.3681 1.7556 -0.0704 C 0 0 -1.6111 0.4216 0.0223 C 0 0 -0.6267 -0.4880 0.0936 O 0 0 -3.0121 -0.0451 0.0446 C 0 0 -4.0594 0.8762 -0.0231 C 0 0 -5.3656 0.4329 -0.0076 C 0 0 -5.6393 -0.9202 0.0863 C 0 0 -4.6064 -1.8381 0.1594 C 0 0 -3.2955 -1.4092 0.1392 C 0 0 1.3370 -2.4245 0.2512 O 0 0 1.1820 -3.1458 -0.9726 C 0 0 5.5087 -0.5666 1.0365 H 0 0 6.0028 -2.0878 0.2556 H 0 0 5.5216 -0.6923 -0.7389 H 0 0 4.4091 0.8889 0.0320 H 0 0 2.8329 3.3354 0.7343 H 0 0 -2.1891 2.4551 -0.1257 H 0 0 -3.8472 1.9329 -0.0918 H 0 0 -6.1765 1.1439 -0.0643 H 0 0 -6.6638 -1.2615 0.1022 H 0 0 -4.8271 -2.8928 0.2322 H 0 0 -2.4903 -2.1267 0.1960 H 0 0 0.3939 -2.6854 -1.5684 H 0 0 2.1188 -3.1227 -1.5292 H 0 0 0.9149 -4.1797 -0.7536 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 14 1 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 2 0 7 9 1 0 8 26 1 0 9 27 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 28 1 0 13 14 1 0 13 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 29 1 0 17 18 2 0 17 30 1 0 18 19 1 0 18 31 1 0 19 20 2 0 19 32 1 0 20 33 1 0 21 22 1 0 22 34 1 0 22 35 1 0 22 36 1 0 M END > Phyto_00632 > 7-O-Methylwogonin $$$$ Phyto_00633 SciTegic07211614013D 34 36 0 0 0 0 999 V2000 -6.3544 1.7578 0.1982 C 0 0 -4.9515 1.9532 -0.1211 O 0 0 -4.1713 0.8544 -0.1481 C 0 0 -4.7010 -0.3538 0.1139 C 0 0 -3.8886 -1.5121 0.0939 C 0 0 -4.3804 -2.6036 0.3109 O 0 0 -2.5672 -1.4067 -0.1658 O 0 0 -1.9457 -0.1699 0.2030 C 0 0 2 0 0 0 -1.9834 -0.0501 1.2858 H 0 0 -2.7021 0.9816 -0.4688 C 0 0 -0.5104 -0.1684 -0.2563 C 0 0 0.4685 -0.0333 0.6278 C 0 0 1.8760 -0.0318 0.1773 C 0 0 2.9075 0.1103 1.1064 C 0 0 4.2234 0.1059 0.6818 C 0 0 4.5174 -0.0351 -0.6738 C 0 0 3.4909 -0.1713 -1.5968 C 0 0 2.1765 -0.1674 -1.1788 C 0 0 5.8733 -0.0085 -0.8301 O 0 0 6.3900 0.5593 0.3878 C 0 0 5.3956 0.2207 1.3724 O 0 0 -6.8063 1.0958 -0.5404 H 0 0 -6.4429 1.3114 1.1886 H 0 0 -6.8672 2.7196 0.1861 H 0 0 -5.7532 -0.4403 0.3414 H 0 0 -2.3252 1.9333 -0.0944 H 0 0 -2.5606 0.9304 -1.5483 H 0 0 -0.2791 -0.2774 -1.3056 H 0 0 0.2373 0.0757 1.6771 H 0 0 2.6785 0.2191 2.1562 H 0 0 3.7216 -0.2803 -2.6463 H 0 0 1.3800 -0.2734 -1.9004 H 0 0 6.4849 1.6413 0.2957 H 0 0 7.3498 0.1100 0.6427 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 10 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 10 26 1 0 10 27 1 0 11 12 2 0 11 28 1 0 12 13 1 0 12 29 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 30 1 0 15 21 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 17 31 1 0 18 32 1 0 19 20 1 0 20 21 1 0 20 33 1 0 20 34 1 0 M END > Phyto_00633 > Methysticin $$$$ Phyto_00634 SciTegic07211614013D 84 88 0 0 0 0 999 V2000 4.3843 1.7551 -1.4222 C 0 0 4.1978 1.0927 -0.0542 C 0 0 1 0 0 0 3.3856 2.0537 0.8120 C 0 0 1.9529 2.1911 0.3048 C 0 0 1.2500 0.8357 0.2161 C 0 0 2 0 0 0 1.2823 0.1937 1.6059 C 0 0 1.9960 -0.0604 -0.7726 C 0 0 2 0 0 0 2.0220 0.4009 -1.7656 H 0 0 1.3385 -1.4308 -0.8793 C 0 0 -0.1195 -1.2685 -1.3305 C 0 0 -0.8551 -0.3731 -0.3363 C 0 0 1 0 0 0 -0.7495 -0.8668 0.6564 H 0 0 -0.2071 0.9981 -0.2521 C 0 0 2 0 0 0 -0.1664 1.6921 -1.6237 C 0 0 -0.9671 1.9100 0.7109 C 0 0 -2.4518 1.9681 0.3175 C 0 0 -3.0198 0.5556 0.4310 C 0 0 2 0 0 0 -2.6765 0.1784 1.4307 H 0 0 -2.3627 -0.3598 -0.5937 C 0 0 1 0 0 0 -2.6759 0.0258 -2.0334 C 0 0 -2.8946 -1.7879 -0.3640 C 0 0 -4.4099 -1.7986 -0.5429 C 0 0 -5.0773 -0.9037 0.4921 C 0 0 2 0 0 0 -4.9160 -1.3269 1.4903 H 0 0 -6.4886 -0.8645 0.2448 O 0 0 -7.2177 -1.9232 0.8690 C 0 0 -4.5302 0.5235 0.4712 C 0 0 -4.9913 1.1826 1.7956 C 0 0 -5.1745 1.3145 -0.6663 C 0 0 3.4214 -0.1806 -0.2692 C 0 0 3.9354 -1.3519 -0.0452 C 0 0 5.3353 -1.5855 0.4384 C 0 0 5.3356 -1.7547 1.9591 C 0 0 5.8752 -2.8707 -0.2043 C 0 0 6.2288 -0.4157 0.0379 C 0 0 5.6007 0.8894 0.5197 C 0 0 3.4086 1.9729 -1.8566 H 0 0 4.9443 2.6827 -1.3034 H 0 0 4.9328 1.0813 -2.0804 H 0 0 3.3995 1.7224 1.8491 H 0 0 3.8652 3.0430 0.7762 H 0 0 1.9614 2.6861 -0.6636 H 0 0 1.3956 2.8258 1.0056 H 0 0 0.8066 -0.7861 1.5647 H 0 0 2.3168 0.0820 1.9306 H 0 0 0.7465 0.8283 2.3118 H 0 0 1.8685 -2.0280 -1.6299 H 0 0 1.3699 -1.9590 0.0698 H 0 0 -0.5865 -2.2573 -1.3411 H 0 0 -0.1404 -0.8565 -2.3326 H 0 0 -1.1802 1.9477 -1.9319 H 0 0 0.4320 2.6005 -1.5537 H 0 0 0.2780 1.0200 -2.3579 H 0 0 -0.5535 2.9185 0.6615 H 0 0 -0.9008 1.5401 1.7315 H 0 0 -2.5612 2.3627 -0.6837 H 0 0 -2.9577 2.6375 1.0174 H 0 0 -2.0317 -0.5373 -2.7087 H 0 0 -3.7191 -0.2024 -2.2519 H 0 0 -2.5011 1.0929 -2.1700 H 0 0 -2.4351 -2.4591 -1.0872 H 0 0 -2.6386 -2.1008 0.6470 H 0 0 -4.7673 -2.8298 -0.3947 H 0 0 -4.6935 -1.5011 -1.5478 H 0 0 -6.8531 -2.8820 0.5003 H 0 0 -7.0788 -1.8726 1.9489 H 0 0 -8.2772 -1.8226 0.6338 H 0 0 -4.6367 2.2127 1.8315 H 0 0 -6.0800 1.1712 1.8473 H 0 0 -4.5816 0.6277 2.6395 H 0 0 -4.9574 0.8267 -1.6166 H 0 0 -6.2534 1.3534 -0.5161 H 0 0 -4.7725 2.3276 -0.6777 H 0 0 3.3208 -2.2259 -0.2224 H 0 0 4.7133 -2.6077 2.2299 H 0 0 6.3550 -1.9242 2.3056 H 0 0 4.9386 -0.8528 2.4251 H 0 0 5.8732 -2.7632 -1.2890 H 0 0 6.8934 -3.0496 0.1412 H 0 0 5.2425 -3.7120 0.0786 H 0 0 7.2165 -0.5376 0.4927 H 0 0 6.3448 -0.3963 -1.0484 H 0 0 5.5506 0.9093 1.6054 H 0 0 6.2282 1.7247 0.1910 H 0 0 1 2 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 30 1 0 2 36 1 0 2 3 1 0 3 4 1 0 3 40 1 0 3 41 1 0 4 5 1 0 4 42 1 0 4 43 1 0 5 13 1 0 5 6 1 0 5 7 1 0 6 44 1 0 6 45 1 0 6 46 1 0 7 8 1 0 7 9 1 0 7 30 1 0 9 10 1 0 9 47 1 0 9 48 1 0 10 11 1 0 10 49 1 0 10 50 1 0 11 12 1 0 11 19 1 0 11 13 1 0 13 14 1 0 13 15 1 0 14 51 1 0 14 52 1 0 14 53 1 0 15 16 1 0 15 54 1 0 15 55 1 0 16 17 1 0 16 56 1 0 16 57 1 0 17 27 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 20 58 1 0 20 59 1 0 20 60 1 0 21 22 1 0 21 61 1 0 21 62 1 0 22 23 1 0 22 63 1 0 22 64 1 0 23 24 1 0 23 25 1 0 23 27 1 0 25 26 1 0 26 65 1 0 26 66 1 0 26 67 1 0 27 28 1 0 27 29 1 0 28 68 1 0 28 69 1 0 28 70 1 0 29 71 1 0 29 72 1 0 29 73 1 0 30 31 2 0 31 32 1 0 31 74 1 0 32 33 1 0 32 34 1 0 32 35 1 0 33 75 1 0 33 76 1 0 33 77 1 0 34 78 1 0 34 79 1 0 34 80 1 0 35 36 1 0 35 81 1 0 35 82 1 0 36 83 1 0 36 84 1 0 M END > Phyto_00634 > Miliacin $$$$ Phyto_00635 SciTegic07211614013D 51 55 0 0 0 0 999 V2000 3.6007 1.6175 -2.0076 C 0 0 3.7093 1.6886 -0.4831 C 0 0 1 0 0 0 4.1035 2.6599 -0.1842 H 0 0 2.3349 1.4713 0.1452 C 0 0 1 0 0 0 2.4564 1.4283 1.2276 H 0 0 1.3503 2.5905 -0.1985 C 0 0 0.0926 2.2541 0.4611 N 0 0 -1.0014 3.2286 0.3416 C 0 0 -2.2600 2.4128 0.7508 C 0 0 -1.8773 0.9441 0.4776 C 0 0 2 0 0 0 -0.4742 1.0038 -0.1087 C 0 0 2 0 0 0 -0.5300 1.0839 -1.1943 H 0 0 0.4306 -0.1620 0.2785 C 0 0 1.7967 0.1261 -0.3459 C 0 0 2 0 0 0 1.6595 0.1868 -1.4255 H 0 0 2.8097 -0.9392 -0.0596 C 0 0 4.1065 -0.6213 0.0807 C 0 0 4.5851 0.6292 0.0000 O 0 0 2.3979 -2.2880 0.0631 C 0 0 3.1968 -3.1392 0.4059 O 0 0 1.1194 -2.6297 -0.2001 O 0 0 0.7735 -4.0087 -0.0558 C 0 0 -2.8574 0.2819 -0.4297 C 0 0 -3.2508 0.5600 -1.7208 C 0 0 -4.2096 -0.2759 -2.2836 C 0 0 -4.7420 -1.3356 -1.5788 C 0 0 -4.3553 -1.6198 -0.2781 C 0 0 -3.3897 -0.7931 0.2967 C 0 0 -2.8237 -0.8480 1.5588 N 0 0 -1.9199 0.1380 1.7517 C 0 0 -1.2682 0.3360 2.7553 O 0 0 2.9177 2.3905 -2.3596 H 0 0 4.5848 1.7733 -2.4496 H 0 0 3.2223 0.6379 -2.2995 H 0 0 1.2043 2.6412 -1.2775 H 0 0 1.7240 3.5443 0.1741 H 0 0 -0.8472 4.0644 1.0241 H 0 0 -1.0903 3.5819 -0.6857 H 0 0 -3.1156 2.7024 0.1407 H 0 0 -2.4798 2.5579 1.8085 H 0 0 0.5235 -0.2190 1.3631 H 0 0 0.0258 -1.0954 -0.1128 H 0 0 4.8071 -1.4211 0.2705 H 0 0 1.3822 -4.6086 -0.7323 H 0 0 0.9550 -4.3231 0.9719 H 0 0 -0.2806 -4.1460 -0.2970 H 0 0 -2.8329 1.3899 -2.2713 H 0 0 -4.5445 -0.0912 -3.2936 H 0 0 -5.4853 -1.9595 -2.0527 H 0 0 -4.7812 -2.4495 0.2664 H 0 0 -3.0496 -1.5149 2.2259 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 2 18 1 0 2 4 1 0 4 5 1 0 4 14 1 0 4 6 1 0 6 7 1 0 6 35 1 0 6 36 1 0 7 11 1 0 7 8 1 0 8 9 1 0 8 37 1 0 8 38 1 0 9 10 1 0 9 39 1 0 9 40 1 0 10 30 1 0 10 11 1 0 10 23 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 41 1 0 13 42 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 17 43 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 44 1 0 22 45 1 0 22 46 1 0 23 28 1 0 23 24 2 0 24 25 1 0 24 47 1 0 25 26 2 0 25 48 1 0 26 27 1 0 26 49 1 0 27 28 2 0 27 50 1 0 28 29 1 0 29 30 1 0 29 51 1 0 30 31 2 0 M END > Phyto_00635 > Mitraphylline $$$$ Phyto_00636 SciTegic07211614013D 65 67 0 0 0 0 999 V2000 2.5642 4.5208 0.0561 C 0 0 1.1527 4.1073 0.4773 C 0 0 0.7935 2.7743 -0.1822 C 0 0 2 0 0 0 1.5543 2.0323 0.0603 H 0 0 0.7256 2.9580 -1.6996 C 0 0 -0.5452 2.3062 0.3276 C 0 0 -1.1499 2.9706 1.1355 O 0 0 -1.0657 1.1511 -0.1159 O 0 0 -2.3587 0.7626 0.4184 C 0 0 1 0 0 0 -2.4642 1.1741 1.4222 H 0 0 -3.4577 1.3377 -0.4726 C 0 0 -4.8165 0.9079 0.0977 C 0 0 2 0 0 0 -4.9136 1.2588 1.1250 H 0 0 -4.8735 -0.5974 0.0636 C 0 0 -3.7820 -1.3234 0.2197 C 0 0 -2.4260 -0.7444 0.4954 C 0 0 1 0 0 0 -2.1514 -1.0212 1.5133 H 0 0 -1.4219 -1.4103 -0.4484 C 0 0 2 0 0 0 -1.7316 -1.2532 -1.4816 H 0 0 -1.3845 -2.9092 -0.1462 C 0 0 2 0 0 0 -0.8050 -3.4135 -0.9194 H 0 0 -2.7610 -3.4998 -0.1056 C 0 0 -3.8652 -2.7945 0.0676 C 0 0 -0.7071 -3.1287 1.2080 C 0 0 -0.0337 -0.8048 -0.2309 C 0 0 1.0305 -1.7618 -0.7716 C 0 0 2.4187 -1.1564 -0.5542 C 0 0 2 0 0 0 2.4572 -0.1635 -1.0024 H 0 0 3.4756 -2.0529 -1.2050 C 0 0 4.8677 -1.4715 -0.9398 C 0 0 2 0 0 0 5.6230 -2.1096 -1.3986 H 0 0 5.1008 -1.4075 0.5746 C 0 0 3.9381 -0.6738 1.2059 C 0 0 4.1233 0.2300 1.9861 O 0 0 2.6882 -1.0579 0.8726 O 0 0 4.9508 -0.1572 -1.4945 O 0 0 -5.9446 1.4888 -0.7572 C 0 0 3.2755 3.7569 0.3700 H 0 0 2.6027 4.6297 -1.0278 H 0 0 2.8201 5.4705 0.5260 H 0 0 0.4414 4.8713 0.1634 H 0 0 1.1142 3.9985 1.5612 H 0 0 0.4698 2.0083 -2.1695 H 0 0 -0.0352 3.6999 -1.9421 H 0 0 1.6939 3.2966 -2.0683 H 0 0 -3.3470 0.9537 -1.4866 H 0 0 -3.3910 2.4257 -0.4820 H 0 0 -5.8221 -1.0902 -0.0906 H 0 0 -2.8568 -4.5688 -0.2255 H 0 0 -4.8249 -3.2889 0.0978 H 0 0 -1.2709 -2.6116 1.9844 H 0 0 -0.6767 -4.1954 1.4304 H 0 0 0.3090 -2.7356 1.1739 H 0 0 0.0335 0.1478 -0.7565 H 0 0 0.1297 -0.6442 0.8347 H 0 0 0.9632 -2.7144 -0.2461 H 0 0 0.8670 -1.9225 -1.8372 H 0 0 3.4132 -3.0552 -0.7811 H 0 0 3.3001 -2.1007 -2.2797 H 0 0 5.1611 -2.4176 0.9798 H 0 0 6.0283 -0.8733 0.7810 H 0 0 5.8074 0.2718 -1.3631 H 0 0 -5.8509 1.1231 -1.7797 H 0 0 -6.9065 1.1804 -0.3477 H 0 0 -5.8801 2.5769 -0.7532 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 2 41 1 0 2 42 1 0 3 4 1 0 3 5 1 0 3 6 1 0 5 43 1 0 5 44 1 0 5 45 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 16 1 0 9 11 1 0 11 12 1 0 11 46 1 0 11 47 1 0 12 13 1 0 12 14 1 0 12 37 1 0 14 15 2 0 14 48 1 0 15 23 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 25 1 0 20 21 1 0 20 22 1 0 20 24 1 0 22 23 2 0 22 49 1 0 23 50 1 0 24 51 1 0 24 52 1 0 24 53 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 27 1 0 26 56 1 0 26 57 1 0 27 28 1 0 27 35 1 0 27 29 1 0 29 30 1 0 29 58 1 0 29 59 1 0 30 31 1 0 30 32 1 0 30 36 1 0 32 33 1 0 32 60 1 0 32 61 1 0 33 34 2 0 33 35 1 0 36 62 1 0 37 63 1 0 37 64 1 0 37 65 1 0 M END > Phyto_00636 > Monacolin K $$$$ Phyto_00637 SciTegic07211614013D 46 48 0 0 0 0 999 V2000 2.0958 2.7052 1.1026 C 0 0 1.5093 1.3485 0.7071 C 0 0 1 0 0 0 1.3304 0.7548 1.6036 H 0 0 0.2086 1.5576 -0.0249 C 0 0 0.0884 2.4862 -0.7885 O 0 0 -0.8169 0.7131 0.1709 O 0 0 -2.0317 0.9684 -0.5808 C 0 0 2 0 0 0 -1.7946 1.4655 -1.5204 H 0 0 -2.9873 1.8436 0.2465 C 0 0 -4.3650 1.1933 0.0756 C 0 0 -4.1546 -0.2242 -0.3179 N 0 0 -2.7737 -0.3421 -0.8519 C 0 0 2 0 0 0 -2.8108 -0.5473 -1.9195 H 0 0 -2.1132 -1.4767 -0.1165 C 0 0 -2.8572 -1.8586 0.8846 C 0 0 -4.1025 -1.0172 0.9457 C 0 0 -0.7849 -2.0880 -0.4828 C 0 0 0.2848 -1.2121 -0.0394 O 0 0 1.5394 -1.6759 -0.1460 C 0 0 1.7423 -2.7780 -0.5978 O 0 0 2.6945 -0.8169 0.3008 C 0 0 2 0 0 0 2.4942 0.6131 -0.2034 C 0 0 1 0 0 0 1.9398 0.5772 -1.6289 C 0 0 3.7480 1.2986 -0.1992 O 0 0 3.9983 -1.3800 -0.2684 C 0 0 2.7609 -0.8135 1.7282 O 0 0 1.3940 3.2293 1.7513 H 0 0 3.0366 2.5539 1.6320 H 0 0 2.2748 3.2988 0.2061 H 0 0 -2.6933 1.8388 1.2961 H 0 0 -2.9978 2.8631 -0.1391 H 0 0 -4.9239 1.7129 -0.7027 H 0 0 -4.9128 1.2372 1.0169 H 0 0 -2.6149 -2.6590 1.5680 H 0 0 -4.9812 -1.6578 1.0195 H 0 0 -4.0569 -0.3469 1.8041 H 0 0 -0.7278 -2.2135 -1.5640 H 0 0 -0.6849 -3.0589 0.0025 H 0 0 0.9844 0.0525 -1.6341 H 0 0 1.7967 1.5960 -1.9889 H 0 0 2.6432 0.0574 -2.2794 H 0 0 3.6971 2.2136 -0.5078 H 0 0 3.9478 -1.3836 -1.3572 H 0 0 4.8338 -0.7589 0.0545 H 0 0 4.1421 -2.3985 0.0921 H 0 0 2.8888 -1.6891 2.1181 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 22 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 7 9 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 32 1 0 10 33 1 0 11 16 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 15 34 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 37 1 0 17 38 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 25 1 0 21 26 1 0 22 23 1 0 22 24 1 0 23 39 1 0 23 40 1 0 23 41 1 0 24 42 1 0 25 43 1 0 25 44 1 0 25 45 1 0 26 46 1 0 M END > Phyto_00637 > Monocrotaline $$$$ Phyto_00638 SciTegic07211614013D 47 49 0 0 0 0 999 V2000 2.2165 2.6554 1.1559 C 0 0 1.7270 1.2803 0.6973 C 0 0 1 0 0 0 1.5172 0.6597 1.5684 H 0 0 0.4708 1.4407 -0.1200 C 0 0 -0.6659 0.8475 0.2755 O 0 0 -1.8408 1.0500 -0.5526 C 0 0 2 0 0 0 -1.5471 1.4079 -1.5384 H 0 0 -2.7873 2.0580 0.1129 C 0 0 -4.1124 1.3219 0.3400 C 0 0 -3.9172 -0.0904 0.0016 N 0 3 1 0 0 0 -5.0080 -0.5752 -0.8399 O 0 5 -2.6235 -0.2602 -0.6805 C 0 0 2 0 0 0 -2.7749 -0.5150 -1.7268 H 0 0 -1.8952 -1.3689 0.0339 C 0 0 -0.5946 -1.9794 -0.4167 C 0 0 0.5145 -1.1731 0.0611 O 0 0 1.7507 -1.6299 -0.1943 C 0 0 2.9554 -0.8497 0.2624 C 0 0 2 0 0 0 4.2153 -1.4370 -0.3768 C 0 0 3.0624 -0.9286 1.6852 O 0 0 2.8063 0.6138 -0.1570 C 0 0 2 0 0 0 4.0497 1.2925 0.0316 O 0 0 2.4058 0.6835 -1.6320 C 0 0 1.8974 -2.6695 -0.7923 O 0 0 -2.5562 -1.7240 1.1020 C 0 0 -3.8102 -0.8975 1.2312 C 0 0 0.4886 2.0988 -1.1331 O 0 0 1.4465 3.1313 1.7631 H 0 0 3.1250 2.5392 1.7469 H 0 0 2.4269 3.2755 0.2844 H 0 0 -2.3737 2.3866 1.0664 H 0 0 -2.9424 2.9149 -0.5426 H 0 0 -4.4084 1.4119 1.3852 H 0 0 -4.8848 1.7503 -0.2988 H 0 0 -0.5090 -2.9889 -0.0145 H 0 0 -0.5709 -2.0201 -1.5057 H 0 0 4.1337 -1.3773 -1.4621 H 0 0 5.0873 -0.8724 -0.0464 H 0 0 4.3226 -2.4795 -0.0772 H 0 0 3.1609 -1.8294 2.0228 H 0 0 4.0288 2.2274 -0.2146 H 0 0 1.4573 0.1660 -1.7758 H 0 0 2.2996 1.7264 -1.9308 H 0 0 3.1751 0.2078 -2.2403 H 0 0 -2.2501 -2.4968 1.7914 H 0 0 -3.7379 -0.2442 2.1006 H 0 0 -4.6791 -1.5488 1.3261 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 21 1 0 2 4 1 0 4 5 1 0 4 27 2 0 5 6 1 0 6 7 1 0 6 12 1 0 6 8 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 1 0 9 33 1 0 9 34 1 0 10 26 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 25 2 0 15 16 1 0 15 35 1 0 15 36 1 0 16 17 1 0 17 18 1 0 17 24 2 0 18 19 1 0 18 20 1 0 18 21 1 0 19 37 1 0 19 38 1 0 19 39 1 0 20 40 1 0 21 22 1 0 21 23 1 0 22 41 1 0 23 42 1 0 23 43 1 0 23 44 1 0 25 26 1 0 25 45 1 0 26 46 1 0 26 47 1 0 M CHG 2 10 1 11 -1 M END > Phyto_00638 > Monocrotaline N-oxide $$$$ Phyto_00639 SciTegic07211614013D 49 51 0 0 0 0 999 V2000 4.1130 -0.0968 0.9560 C 0 0 4.1427 1.1755 0.6596 C 0 0 2.7592 1.6853 0.3197 C 0 0 1 0 0 0 1.8102 0.6059 0.8838 C 0 0 2 0 0 0 1.5382 0.8424 1.9125 H 0 0 2.7005 -0.6412 0.8535 C 0 0 1 0 0 0 2.4797 -1.2846 1.7052 H 0 0 2.5688 -1.3969 -0.4327 C 0 0 1.6763 -1.1010 -1.3764 C 0 0 0.8179 -0.0849 -1.2585 O 0 0 0.5654 0.4818 0.0399 C 0 0 1 0 0 0 0.1295 1.4724 -0.0891 H 0 0 -0.3746 -0.3464 0.7274 O 0 0 -1.6560 -0.4168 0.0987 C 0 0 1 0 0 0 -1.5361 -0.7382 -0.9359 H 0 0 -2.5371 -1.4207 0.8467 C 0 0 1 0 0 0 -2.6241 -1.1217 1.8912 H 0 0 -3.9273 -1.4460 0.2040 C 0 0 2 0 0 0 -3.8465 -1.7927 -0.8262 H 0 0 -4.5128 -0.0307 0.2241 C 0 0 1 0 0 0 -4.6406 0.2970 1.2558 H 0 0 -3.5554 0.9195 -0.4998 C 0 0 2 0 0 0 -3.4606 0.6155 -1.5422 H 0 0 -2.2730 0.8718 0.1291 O 0 0 -4.1043 2.3461 -0.4322 C 0 0 -3.2728 3.2135 -1.2057 O 0 0 -5.7792 -0.0284 -0.4380 O 0 0 -4.7786 -2.3260 0.9409 O 0 0 -1.9503 -2.7214 0.7696 O 0 0 3.4419 -2.4880 -0.6583 C 0 0 3.3645 -3.1256 -1.6916 O 0 0 4.3601 -2.8210 0.2727 O 0 0 2.5027 3.0321 0.9990 C 0 0 3.3914 4.0136 0.4614 O 0 0 2.6018 1.7996 -1.0960 O 0 0 4.9768 -0.6816 1.2357 H 0 0 5.0361 1.7823 0.6570 H 0 0 1.6464 -1.7060 -2.2706 H 0 0 -5.1186 2.3644 -0.8309 H 0 0 -4.1152 2.6824 0.6045 H 0 0 -3.5618 4.1363 -1.2081 H 0 0 -6.4364 -0.6101 -0.0319 H 0 0 -4.4678 -3.2413 0.9697 H 0 0 -1.0651 -2.7770 1.1548 H 0 0 4.9098 -3.5785 0.0296 H 0 0 1.4720 3.3386 0.8206 H 0 0 2.6729 2.9364 2.0714 H 0 0 3.2847 4.8940 0.8470 H 0 0 3.1746 2.4639 -1.5030 H 0 0 1 6 1 0 1 2 2 0 1 36 1 0 2 3 1 0 2 37 1 0 3 4 1 0 3 33 1 0 3 35 1 0 4 5 1 0 4 11 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 30 1 0 9 10 1 0 9 38 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 14 24 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 29 1 0 18 19 1 0 18 20 1 0 18 28 1 0 20 21 1 0 20 22 1 0 20 27 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 25 39 1 0 25 40 1 0 26 41 1 0 27 42 1 0 28 43 1 0 29 44 1 0 30 31 2 0 30 32 1 0 32 45 1 0 33 34 1 0 33 46 1 0 33 47 1 0 34 48 1 0 35 49 1 0 M END > Phyto_00639 > Monotropein $$$$ Phyto_00640 SciTegic07211614013D 32 34 0 0 0 0 999 V2000 -4.1584 0.4744 -1.1519 C 0 0 -2.7983 0.6784 -1.0931 C 0 0 -2.0284 -0.0142 -0.1534 C 0 0 -2.6497 -0.9077 0.7323 C 0 0 -4.0185 -1.1007 0.6660 C 0 0 -4.7723 -0.4121 -0.2732 C 0 0 -6.1151 -0.6040 -0.3347 O 0 0 -1.9107 -1.5807 1.6508 O 0 0 -0.5725 0.1978 -0.0897 C 0 0 -0.1008 1.4629 0.1035 C 0 0 1.2978 1.6842 0.1612 C 0 0 1.7563 2.8034 0.3279 O 0 0 2.1761 0.5117 0.0179 C 0 0 3.5701 0.6383 0.0674 C 0 0 4.3616 -0.4861 -0.0775 C 0 0 3.7761 -1.7323 -0.2712 C 0 0 2.3971 -1.8651 -0.3216 C 0 0 1.5866 -0.7496 -0.1779 C 0 0 0.2425 -0.8626 -0.2246 O 0 0 4.5626 -2.8299 -0.4119 O 0 0 4.1398 1.8556 0.2561 O 0 0 -0.9664 2.5053 0.2342 O 0 0 -4.7514 1.0071 -1.8805 H 0 0 -2.3258 1.3706 -1.7743 H 0 0 -4.5002 -1.7875 1.3461 H 0 0 -6.6244 -0.0026 0.2257 H 0 0 -1.8806 -1.1560 2.5190 H 0 0 5.4373 -0.3961 -0.0405 H 0 0 1.9539 -2.8383 -0.4725 H 0 0 4.8103 -3.0217 -1.3268 H 0 0 4.3244 2.3348 -0.5633 H 0 0 -0.5349 3.3604 0.3673 H 0 0 1 6 1 0 1 2 2 0 1 23 1 0 2 3 1 0 2 24 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 25 1 0 6 7 1 0 7 26 1 0 8 27 1 0 9 19 1 0 9 10 2 0 10 11 1 0 10 22 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 2 0 15 28 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 29 1 0 18 19 1 0 20 30 1 0 21 31 1 0 22 32 1 0 M END > Phyto_00640 > Morin $$$$ Phyto_00641 SciTegic07211614013D 68 72 0 0 0 0 999 V2000 8.1603 2.6150 -0.3683 C 0 0 7.1288 1.5591 -0.0646 C 0 0 5.8497 1.6663 -0.6024 C 0 0 4.8941 0.6856 -0.3193 C 0 0 5.2367 -0.4002 0.5078 C 0 0 6.5208 -0.4873 1.0350 C 0 0 7.4574 0.4918 0.7460 C 0 0 4.2338 -1.4419 0.8135 C 0 0 4.5287 -2.3803 1.5278 O 0 0 2.8755 -1.3406 0.2504 C 0 0 2.5335 -0.2526 -0.5779 C 0 0 3.5355 0.7864 -0.8822 C 0 0 3.2411 1.7251 -1.5970 O 0 0 1.2487 -0.1634 -1.1068 C 0 0 0.3102 -1.1385 -0.8206 C 0 0 0.6363 -2.2112 -0.0074 C 0 0 1.9203 -2.3166 0.5383 C 0 0 2.2365 -3.3645 1.3394 O 0 0 -0.2948 -3.1607 0.2656 O 0 0 -1.5874 -2.9889 -0.3190 C 0 0 1 0 0 0 -1.4866 -2.8829 -1.3992 H 0 0 -2.4563 -4.2095 -0.0047 C 0 0 1 0 0 0 -2.5244 -4.3410 1.0752 H 0 0 -3.8578 -3.9914 -0.5831 C 0 0 2 0 0 0 -3.7961 -3.9121 -1.6685 H 0 0 -4.4411 -2.6983 -0.0053 C 0 0 1 0 0 0 -4.5492 -2.7981 1.0747 H 0 0 -3.4956 -1.5360 -0.3196 C 0 0 2 0 0 0 -3.4197 -1.4108 -1.3998 H 0 0 -2.2023 -1.8167 0.2196 O 0 0 -4.0412 -0.2508 0.3059 C 0 0 -3.2219 0.8534 -0.0830 O 0 0 -3.6471 2.1090 0.4506 C 0 0 1 0 0 0 -3.7174 2.0377 1.5360 H 0 0 -2.6334 3.1930 0.0749 C 0 0 1 0 0 0 -2.5323 3.2371 -1.0095 H 0 0 -3.1263 4.5455 0.5984 C 0 0 2 0 0 0 -3.1801 4.5176 1.6867 H 0 0 -4.5180 4.8267 0.0236 C 0 0 1 0 0 0 -4.4550 4.9038 -1.0619 H 0 0 -5.4589 3.6796 0.4013 C 0 0 -4.9263 2.4475 -0.0889 O 0 0 -5.0179 6.0527 0.5612 O 0 0 -2.2232 5.5745 0.1891 O 0 0 -1.3666 2.8858 0.6605 O 0 0 -5.7191 -2.4465 -0.5930 O 0 0 -4.6969 -5.0933 -0.2313 O 0 0 -1.8734 -5.3746 -0.5918 O 0 0 5.5314 2.7175 -1.3976 O 0 0 8.7118 2.3364 -1.2662 H 0 0 7.6641 3.5721 -0.5289 H 0 0 8.8510 2.7000 0.4706 H 0 0 6.7879 -1.3187 1.6705 H 0 0 8.4530 0.4189 1.1582 H 0 0 0.9841 0.6693 -1.7417 H 0 0 -0.6846 -1.0625 -1.2341 H 0 0 2.5906 -4.1292 0.8652 H 0 0 -5.0622 -0.0845 -0.0377 H 0 0 -4.0341 -0.3438 1.3919 H 0 0 -5.5531 3.6289 1.4860 H 0 0 -6.4398 3.8534 -0.0411 H 0 0 -5.8975 6.2935 0.2395 H 0 0 -2.4744 6.4596 0.4866 H 0 0 -0.9967 2.0389 0.3758 H 0 0 -6.3682 -3.1462 -0.4376 H 0 0 -4.3832 -5.9471 -0.5596 H 0 0 -0.9831 -5.5734 -0.2708 H 0 0 5.1792 3.4803 -0.9189 H 0 0 1 2 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 49 1 0 4 12 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 6 53 1 0 7 54 1 0 8 9 2 0 8 10 1 0 10 17 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 14 55 1 0 15 16 1 0 15 56 1 0 16 17 2 0 16 19 1 0 17 18 1 0 18 57 1 0 19 20 1 0 20 21 1 0 20 30 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 48 1 0 24 25 1 0 24 26 1 0 24 47 1 0 26 27 1 0 26 28 1 0 26 46 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 31 58 1 0 31 59 1 0 32 33 1 0 33 34 1 0 33 42 1 0 33 35 1 0 35 36 1 0 35 37 1 0 35 45 1 0 37 38 1 0 37 39 1 0 37 44 1 0 39 40 1 0 39 41 1 0 39 43 1 0 41 42 1 0 41 60 1 0 41 61 1 0 43 62 1 0 44 63 1 0 45 64 1 0 46 65 1 0 47 66 1 0 48 67 1 0 49 68 1 0 M END > Phyto_00641 > Morindin $$$$ Phyto_00642 SciTegic07211614013D 72 75 0 0 0 0 999 V2000 3.9992 0.4638 -0.3430 C 0 0 2.6275 0.5916 -0.3431 C 0 0 2.0442 1.8513 -0.1796 C 0 0 2.8608 2.9807 -0.0214 C 0 0 4.2372 2.8384 -0.0178 C 0 0 4.8063 1.5837 -0.1808 C 0 0 6.1581 1.4491 -0.1815 O 0 0 6.6785 0.1294 -0.3535 C 0 0 1 0 0 0 6.2732 -0.3049 -1.2674 H 0 0 8.2051 0.1913 -0.4508 C 0 0 1 0 0 0 8.6084 0.6626 0.4455 H 0 0 8.7591 -1.2314 -0.5745 C 0 0 2 0 0 0 8.3954 -1.6855 -1.4962 H 0 0 8.2861 -2.0578 0.6254 C 0 0 1 0 0 0 8.6910 -1.6320 1.5434 H 0 0 6.7564 -2.0328 0.6811 C 0 0 2 0 0 0 6.3523 -2.4956 -0.2193 H 0 0 6.3062 -0.6792 0.7644 O 0 0 6.2777 -2.8064 1.9113 C 0 0 4.8507 -2.8814 1.9012 O 0 0 8.7368 -3.4065 0.4838 O 0 0 10.1874 -1.1884 -0.5920 O 0 0 8.5799 0.9514 -1.6014 O 0 0 2.3024 4.2090 0.1329 O 0 0 0.5787 1.9928 -0.1794 C 0 0 -0.2007 0.9100 -0.3367 C 0 0 -1.6676 1.0517 -0.3366 C 0 0 -2.2499 2.3108 -0.1736 C 0 0 -3.6288 2.4387 -0.1747 C 0 0 -4.4316 1.3195 -0.3430 C 0 0 -3.8578 0.0655 -0.4996 C 0 0 -2.4804 -0.0729 -0.5000 C 0 0 -4.6495 -1.0276 -0.6584 O 0 0 -6.0622 -0.8126 -0.6481 C 0 0 1 0 0 0 -6.3219 -0.0672 -1.3998 H 0 0 -6.7810 -2.1271 -0.9630 C 0 0 1 0 0 0 -6.4904 -2.8846 -0.2351 H 0 0 -8.2945 -1.9022 -0.8911 C 0 0 2 0 0 0 -8.5940 -1.1820 -1.6525 H 0 0 -8.6539 -1.3609 0.4960 C 0 0 1 0 0 0 -8.4021 -2.1034 1.2532 H 0 0 -7.8627 -0.0760 0.7544 C 0 0 2 0 0 0 -8.1460 0.6791 0.0211 H 0 0 -6.4644 -0.3484 0.6422 O 0 0 -8.1709 0.4385 2.1620 C 0 0 -7.5246 1.6974 2.3611 O 0 0 -10.0538 -1.0789 0.5506 O 0 0 -8.9728 -3.1406 -1.1115 O 0 0 -6.4251 -2.5649 -2.2759 O 0 0 -4.1966 3.6632 -0.0162 O 0 0 4.4489 -0.5099 -0.4698 H 0 0 2.0034 -0.2807 -0.4690 H 0 0 4.8689 3.7054 0.1074 H 0 0 6.6946 -3.8133 1.8922 H 0 0 6.6082 -2.2933 2.8144 H 0 0 4.4767 -3.3594 2.6540 H 0 0 9.6986 -3.4974 0.4418 H 0 0 10.5565 -0.6802 -1.3273 H 0 0 8.2578 1.8631 -1.5924 H 0 0 2.1299 4.4498 1.0534 H 0 0 0.1303 2.9671 -0.0529 H 0 0 0.2477 -0.0643 -0.4632 H 0 0 -1.6259 3.1830 -0.0466 H 0 0 -5.5065 1.4240 -0.3480 H 0 0 -2.0348 -1.0486 -0.6260 H 0 0 -9.2480 0.5610 2.2764 H 0 0 -7.8064 -0.2775 2.8985 H 0 0 -7.6767 2.0838 3.2344 H 0 0 -10.6166 -1.8488 0.3906 H 0 0 -8.7907 -3.5410 -1.9726 H 0 0 -5.4790 -2.7270 -2.3934 H 0 0 -4.3493 4.1363 -0.8456 H 0 0 1 6 1 0 1 2 2 0 1 51 1 0 2 3 1 0 2 52 1 0 3 4 2 0 3 25 1 0 4 5 1 0 4 24 1 0 5 6 2 0 5 53 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 18 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 23 1 0 12 13 1 0 12 14 1 0 12 22 1 0 14 15 1 0 14 16 1 0 14 21 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 1 0 19 54 1 0 19 55 1 0 20 56 1 0 21 57 1 0 22 58 1 0 23 59 1 0 24 60 1 0 25 26 2 0 25 61 1 0 26 27 1 0 26 62 1 0 27 32 1 0 27 28 2 0 28 29 1 0 28 63 1 0 29 30 2 0 29 50 1 0 30 31 1 0 30 64 1 0 31 32 2 0 31 33 1 0 32 65 1 0 33 34 1 0 34 35 1 0 34 44 1 0 34 36 1 0 36 37 1 0 36 38 1 0 36 49 1 0 38 39 1 0 38 40 1 0 38 48 1 0 40 41 1 0 40 42 1 0 40 47 1 0 42 43 1 0 42 44 1 0 42 45 1 0 45 46 1 0 45 66 1 0 45 67 1 0 46 68 1 0 47 69 1 0 48 70 1 0 49 71 1 0 50 72 1 0 M END > Phyto_00642 > Mulberroside A $$$$ Phyto_00643 SciTegic07211614013D 14 14 0 0 0 0 999 V2000 0.4132 -1.0183 -0.0936 C 0 0 -0.6051 -0.1415 -0.2630 C 0 0 -0.0885 1.0894 -0.1998 O 0 0 1.1068 1.0729 -0.0148 N 0 0 1.5558 -0.1958 0.0719 C 0 0 2.7061 -0.5600 0.2550 O 0 0 -2.0546 -0.4900 -0.4831 C 0 0 -2.8506 -0.0172 0.6574 N 0 0 0.3654 -2.0973 -0.0859 H 0 0 1.6649 1.8626 0.0611 H 0 0 -2.4086 -0.0118 -1.3964 H 0 0 -2.1584 -1.5711 -0.5754 H 0 0 -2.7204 0.9726 0.8037 H 0 0 -3.8270 -0.2391 0.5337 H 0 0 1 5 1 0 1 2 2 0 1 9 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 10 1 0 5 6 2 0 7 8 1 0 7 11 1 0 7 12 1 0 8 13 1 0 8 14 1 0 M END > Phyto_00643 > Muscimol $$$$ Phyto_00644 SciTegic07211614013D 47 47 0 0 0 0 999 V2000 -4.0300 -0.4947 0.5415 C 0 0 -2.5766 -0.3516 0.0838 C 0 0 -2.1607 -1.6085 -0.6837 C 0 0 -1.7075 -2.6858 0.3029 C 0 0 -0.3522 -3.2469 -0.1318 C 0 0 0.7392 -2.2031 0.1218 C 0 0 2.0879 -2.7563 -0.3296 C 0 0 3.2442 -1.8686 0.1117 C 0 0 2.7745 -0.5213 0.6475 C 0 0 3.4024 0.6059 -0.1811 C 0 0 2.9668 1.9560 0.3913 C 0 0 1.9275 2.5961 -0.5302 C 0 0 0.6063 2.7608 0.2239 C 0 0 -0.5600 2.6695 -0.7618 C 0 0 -1.7225 1.9722 -0.1022 C 0 0 -2.0699 2.3007 1.0066 O 0 0 -2.4497 0.8702 -0.8281 C 0 0 -4.1225 -1.3654 1.1906 H 0 0 -4.3285 0.3996 1.0885 H 0 0 -4.6743 -0.6202 -0.3288 H 0 0 -1.9320 -0.2257 0.9532 H 0 0 -1.3457 -1.3686 -1.3651 H 0 0 -3.0126 -1.9786 -1.2567 H 0 0 -2.4427 -3.4917 0.3205 H 0 0 -1.6190 -2.2565 1.3006 H 0 0 -0.3817 -3.4927 -1.1925 H 0 0 -0.1310 -4.1463 0.4445 H 0 0 0.7712 -1.9711 1.1860 H 0 0 0.5049 -1.3017 -0.4459 H 0 0 2.2218 -3.7573 0.0965 H 0 0 2.0947 -2.8483 -1.4193 H 0 0 3.8189 -2.3846 0.8887 H 0 0 3.9122 -1.7010 -0.7413 H 0 0 3.1047 -0.4141 1.6868 H 0 0 1.6962 -0.4247 0.6129 H 0 0 3.0715 0.5205 -1.2150 H 0 0 4.4880 0.5246 -0.1367 H 0 0 3.8337 2.6124 0.4719 H 0 0 2.5337 1.8079 1.3809 H 0 0 1.7720 1.9631 -1.4031 H 0 0 2.2839 3.5753 -0.8528 H 0 0 0.5892 3.7334 0.7167 H 0 0 0.5128 1.9735 0.9714 H 0 0 -0.2510 2.1064 -1.6420 H 0 0 -0.8620 3.6735 -1.0609 H 0 0 -1.8947 0.5989 -1.7262 H 0 0 -3.4449 1.2168 -1.1093 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 17 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 28 1 0 6 29 1 0 7 8 1 0 7 30 1 0 7 31 1 0 8 9 1 0 8 32 1 0 8 33 1 0 9 10 1 0 9 34 1 0 9 35 1 0 10 11 1 0 10 36 1 0 10 37 1 0 11 12 1 0 11 38 1 0 11 39 1 0 12 13 1 0 12 40 1 0 12 41 1 0 13 14 1 0 13 42 1 0 13 43 1 0 14 15 1 0 14 44 1 0 14 45 1 0 15 16 2 0 15 17 1 0 17 46 1 0 17 47 1 0 M END > Phyto_00644 > Muscone $$$$ Phyto_00645 SciTegic07211614013D 26 25 0 0 0 0 999 V2000 2.6161 1.1668 0.9026 C 0 0 2.6025 -0.0879 0.0680 C 0 0 1.4781 -0.7298 -0.1315 C 0 0 0.1808 -0.1515 0.3721 C 0 0 -0.8117 -0.0396 -0.7870 C 0 0 -2.1090 0.5386 -0.2834 C 0 0 -2.3363 1.8442 -0.3799 C 0 0 -3.1239 -0.3424 0.3151 C 0 0 -2.8943 -1.6472 0.4166 C 0 0 3.8825 -0.6043 -0.5371 C 0 0 2.1828 0.9573 1.8806 H 0 0 3.6433 1.5099 1.0262 H 0 0 2.0319 1.9407 0.4047 H 0 0 1.4808 -1.6734 -0.6569 H 0 0 0.3626 0.8380 0.7915 H 0 0 -0.2323 -0.8025 1.1426 H 0 0 -0.9935 -1.0291 -1.2064 H 0 0 -0.3986 0.6113 -1.5575 H 0 0 -1.5912 2.4910 -0.8193 H 0 0 -3.2660 2.2586 -0.0190 H 0 0 -4.0536 0.0720 0.6760 H 0 0 -1.9646 -2.0616 0.0557 H 0 0 -3.6375 -2.2933 0.8601 H 0 0 3.6765 -1.5135 -1.1019 H 0 0 4.2999 0.1507 -1.2034 H 0 0 4.5969 -0.8235 0.2564 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 2 0 2 10 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 15 1 0 4 16 1 0 5 6 1 0 5 17 1 0 5 18 1 0 6 7 2 0 6 8 1 0 7 19 1 0 7 20 1 0 8 9 2 0 8 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 M END > Phyto_00645 > beta-Myrcene $$$$ Phyto_00646 SciTegic07211614013D 33 35 0 0 0 0 999 V2000 2.4603 -0.8497 -0.7017 C 0 0 1.6461 0.0330 0.0133 C 0 0 2.2182 1.1113 0.6939 C 0 0 3.5882 1.2964 0.6660 C 0 0 4.3965 0.4153 -0.0466 C 0 0 3.8292 -0.6569 -0.7295 C 0 0 4.6222 -1.5154 -1.4250 O 0 0 5.7430 0.6025 -0.0761 O 0 0 4.1460 2.3430 1.3316 O 0 0 0.1859 -0.1695 0.0445 C 0 0 -0.2981 -1.4155 0.3088 C 0 0 -1.7009 -1.6268 0.3419 C 0 0 -2.1708 -2.7291 0.5749 O 0 0 -2.5670 -0.4654 0.0839 C 0 0 -3.9628 -0.5827 0.0973 C 0 0 -4.7423 0.5334 -0.1442 C 0 0 -4.1432 1.7613 -0.4030 C 0 0 -2.7625 1.8837 -0.4236 C 0 0 -1.9637 0.7761 -0.1848 C 0 0 -0.6183 0.8792 -0.2014 O 0 0 -4.9181 2.8509 -0.6383 O 0 0 -4.5457 -1.7817 0.3510 O 0 0 0.5569 -2.4490 0.5387 O 0 0 2.0207 -1.6813 -1.2323 H 0 0 1.5911 1.7976 1.2436 H 0 0 4.7659 -1.2593 -2.3463 H 0 0 6.0465 1.1609 -0.8049 H 0 0 4.2214 3.1496 0.8036 H 0 0 -5.8191 0.4514 -0.1314 H 0 0 -2.3087 2.8426 -0.6262 H 0 0 -5.1463 3.3505 0.1575 H 0 0 -4.7111 -2.3137 -0.4394 H 0 0 0.1168 -3.2915 0.7161 H 0 0 1 6 1 0 1 2 2 0 1 24 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 25 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 7 26 1 0 8 27 1 0 9 28 1 0 10 20 1 0 10 11 2 0 11 12 1 0 11 23 1 0 12 13 2 0 12 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 22 1 0 16 17 2 0 16 29 1 0 17 18 1 0 17 21 1 0 18 19 2 0 18 30 1 0 19 20 1 0 21 31 1 0 22 32 1 0 23 33 1 0 M END > Phyto_00646 > Myricetin $$$$ Phyto_00647 SciTegic07211614013D 53 56 0 0 0 0 999 V2000 2.4359 -0.0666 2.6487 C 0 0 2.0951 -0.7180 1.3070 C 0 0 1 0 0 0 1.8501 0.0556 0.5792 H 0 0 3.2984 -1.5236 0.8102 C 0 0 1 0 0 0 3.5704 -2.2709 1.5556 H 0 0 2.9294 -2.2208 -0.5028 C 0 0 2 0 0 0 2.7064 -1.4722 -1.2630 H 0 0 1.6964 -3.1000 -0.2722 C 0 0 2 0 0 0 1.3931 -3.5579 -1.2137 H 0 0 0.5549 -2.2335 0.2663 C 0 0 1 0 0 0 -0.3118 -2.8614 0.4727 H 0 0 0.9748 -1.5899 1.4711 O 0 0 0.2073 -1.2454 -0.7057 O 0 0 -0.9466 -0.5543 -0.4987 C 0 0 -0.9161 0.7966 -0.3234 C 0 0 -2.0290 1.5227 -0.1215 O 0 0 -3.2558 0.9630 -0.0674 C 0 0 -4.3815 1.7428 0.1484 C 0 0 -5.6347 1.1527 0.2024 C 0 0 -5.7790 -0.2210 0.0417 C 0 0 -4.6684 -1.0156 -0.1745 C 0 0 -3.3987 -0.4263 -0.2302 C 0 0 -2.1908 -1.2354 -0.4579 C 0 0 -2.2565 -2.4453 -0.6062 O 0 0 -4.8072 -2.3565 -0.3311 O 0 0 -6.7320 1.9235 0.4146 O 0 0 0.3856 1.4883 -0.3621 C 0 0 0.7235 2.4013 0.6406 C 0 0 1.9466 3.0450 0.6039 C 0 0 2.8369 2.7921 -0.4357 C 0 0 2.5013 1.8868 -1.4385 C 0 0 1.2816 1.2364 -1.4047 C 0 0 3.3737 1.6423 -2.4527 O 0 0 4.0371 3.4302 -0.4717 O 0 0 2.2778 3.9305 1.5816 O 0 0 2.0091 -4.1216 0.6768 O 0 0 4.0213 -3.0334 -0.9379 O 0 0 4.4035 -0.6447 0.5900 O 0 0 3.2910 0.5977 2.5234 H 0 0 1.5791 0.5070 3.0023 H 0 0 2.6805 -0.8403 3.3765 H 0 0 -4.2820 2.8108 0.2747 H 0 0 -6.7610 -0.6683 0.0855 H 0 0 -4.7576 -2.8562 0.4953 H 0 0 -6.9595 2.0353 1.3477 H 0 0 0.0312 2.6013 1.4451 H 0 0 1.0215 0.5347 -2.1834 H 0 0 3.2638 2.2263 -3.2155 H 0 0 4.0221 4.2695 -0.9518 H 0 0 1.9448 4.8257 1.4308 H 0 0 1.2965 -4.7603 0.8162 H 0 0 3.8531 -3.5097 -1.7624 H 0 0 4.6912 -0.1688 1.3811 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 38 1 0 6 7 1 0 6 8 1 0 6 37 1 0 8 9 1 0 8 10 1 0 8 36 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 23 1 0 14 15 2 0 15 16 1 0 15 27 1 0 16 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 18 42 1 0 19 20 2 0 19 26 1 0 20 21 1 0 20 43 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 2 0 25 44 1 0 26 45 1 0 27 32 1 0 27 28 2 0 28 29 1 0 28 46 1 0 29 30 2 0 29 35 1 0 30 31 1 0 30 34 1 0 31 32 2 0 31 33 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 37 52 1 0 38 53 1 0 M END > Phyto_00647 > Myricitrin $$$$ Phyto_00648 SciTegic07211614013D 44 43 0 0 0 0 999 V2000 9.2770 -0.2596 0.0000 C 0 0 8.0017 0.5856 0.0000 C 0 0 6.7797 -0.3350 0.0000 C 0 0 5.5044 0.5102 0.0000 C 0 0 4.2823 -0.4104 0.0000 C 0 0 3.0070 0.4349 0.0000 C 0 0 1.7850 -0.4858 0.0000 C 0 0 0.5097 0.3595 0.0000 C 0 0 -0.7123 -0.5611 0.0000 C 0 0 -1.9877 0.2841 0.0000 C 0 0 -3.2097 -0.6365 0.0000 C 0 0 -4.4850 0.2088 0.0000 C 0 0 -5.7070 -0.7119 0.0000 C 0 0 -6.9632 0.1207 0.0000 C 0 0 -6.8887 1.3266 0.0000 O 0 0 -8.1648 -0.4775 0.0000 O 0 0 9.2960 -0.8887 0.8900 H 0 0 9.2960 -0.8887 -0.8900 H 0 0 10.1476 0.3962 0.0000 H 0 0 7.9827 1.2146 -0.8900 H 0 0 7.9827 1.2147 0.8900 H 0 0 6.7987 -0.9640 0.8900 H 0 0 6.7987 -0.9640 -0.8900 H 0 0 5.4854 1.1393 -0.8900 H 0 0 5.4854 1.1393 0.8900 H 0 0 4.3013 -1.0394 0.8900 H 0 0 4.3013 -1.0394 -0.8900 H 0 0 2.9880 1.0639 -0.8900 H 0 0 2.9880 1.0639 0.8900 H 0 0 1.8040 -1.1148 0.8900 H 0 0 1.8040 -1.1148 -0.8900 H 0 0 0.4907 0.9885 -0.8900 H 0 0 0.4907 0.9885 0.8900 H 0 0 -0.6934 -1.1901 0.8900 H 0 0 -0.6934 -1.1902 -0.8900 H 0 0 -2.0067 0.9131 -0.8900 H 0 0 -2.0067 0.9132 0.8900 H 0 0 -3.1907 -1.2655 0.8900 H 0 0 -3.1907 -1.2655 -0.8900 H 0 0 -4.5040 0.8378 -0.8900 H 0 0 -4.5040 0.8378 0.8900 H 0 0 -5.6880 -1.3409 0.8900 H 0 0 -5.6880 -1.3409 -0.8900 H 0 0 -8.9418 0.0982 0.0000 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 28 1 0 6 29 1 0 7 8 1 0 7 30 1 0 7 31 1 0 8 9 1 0 8 32 1 0 8 33 1 0 9 10 1 0 9 34 1 0 9 35 1 0 10 11 1 0 10 36 1 0 10 37 1 0 11 12 1 0 11 38 1 0 11 39 1 0 12 13 1 0 12 40 1 0 12 41 1 0 13 14 1 0 13 42 1 0 13 43 1 0 14 15 2 0 14 16 1 0 16 44 1 0 M END > Phyto_00648 > Myristic acid $$$$ Phyto_00649 SciTegic07211614013D 28 29 0 0 0 0 999 V2000 -4.9171 0.5802 0.3454 C 0 0 -3.4192 0.4538 0.6304 C 0 0 -2.6535 0.3725 -0.6917 C 0 0 -1.1781 0.2481 -0.4110 C 0 0 -0.4013 1.3847 -0.2907 C 0 0 0.9580 1.2753 -0.0379 C 0 0 1.5376 0.0188 0.1003 C 0 0 0.7514 -1.1213 -0.0159 C 0 0 -0.6065 -1.0027 -0.2689 C 0 0 1.3138 -2.3523 0.1181 O 0 0 0.4458 -3.4799 -0.0139 C 0 0 2.8727 0.1773 0.3416 O 0 0 3.1768 1.5277 -0.0554 C 0 0 1.9280 2.2234 0.1168 O 0 0 -5.2546 -0.2904 -0.2170 H 0 0 -5.4625 0.6381 1.2873 H 0 0 -5.1012 1.4828 -0.2372 H 0 0 -3.2350 -0.4488 1.2130 H 0 0 -3.0816 1.3244 1.1928 H 0 0 -2.8376 1.2752 -1.2743 H 0 0 -2.9910 -0.4981 -1.2541 H 0 0 -0.8527 2.3599 -0.3983 H 0 0 -1.2177 -1.8885 -0.3596 H 0 0 1.0201 -4.3974 0.1145 H 0 0 -0.3334 -3.4295 0.7465 H 0 0 -0.0111 -3.4727 -1.0035 H 0 0 3.4920 1.5586 -1.0983 H 0 0 3.9447 1.9532 0.5907 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 18 1 0 2 19 1 0 3 4 1 0 3 20 1 0 3 21 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 22 1 0 6 14 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 2 0 8 10 1 0 9 23 1 0 10 11 1 0 11 24 1 0 11 25 1 0 11 26 1 0 12 13 1 0 13 14 1 0 13 27 1 0 13 28 1 0 M END > Phyto_00649 > Myristicine $$$$ Phyto_00650 SciTegic07211614013D 35 38 0 0 0 0 999 V2000 4.8792 -1.6087 0.4575 C 0 0 3.6525 -2.3297 0.2386 O 0 0 2.6801 -1.3772 0.1525 C 0 0 3.2831 -0.1439 -0.0854 C 0 0 4.6363 -0.3264 -0.1503 O 0 0 2.5116 1.0062 -0.2124 C 0 0 1.1219 0.9228 -0.0966 C 0 0 0.5208 -0.3372 0.1331 C 0 0 1.2968 -1.4740 0.2566 C 0 0 -0.9594 -0.3778 0.2209 C 0 0 -1.5975 -1.4734 -0.1438 C 0 0 -3.1032 -1.5239 -0.1687 C 0 0 1 0 0 0 -3.4789 -1.8168 0.8117 H 0 0 -3.6149 -0.1210 -0.5231 C 0 0 2 0 0 0 -3.2107 0.1842 -1.4883 H 0 0 -3.1484 0.8497 0.5602 C 0 0 2 0 0 0 -3.4992 1.8518 0.3137 H 0 0 -1.6431 0.8720 0.6840 C 0 0 2 0 0 0 -1.4377 0.9529 1.7514 H 0 0 -1.0479 2.0503 0.0680 N 0 0 0.2658 2.1090 -0.2230 C 0 0 0.7502 3.1605 -0.5966 O 0 0 -3.7126 0.4561 1.8127 O 0 0 -5.0427 -0.1296 -0.5803 O 0 0 -3.5395 -2.4624 -1.1540 O 0 0 3.1059 2.2038 -0.4482 O 0 0 5.0722 -1.4964 1.5244 H 0 0 5.7123 -2.1129 -0.0323 H 0 0 0.8316 -2.4322 0.4353 H 0 0 -1.0317 -2.3478 -0.4294 H 0 0 -1.6122 2.8119 -0.1382 H 0 0 -4.6789 0.4177 1.8141 H 0 0 -5.4063 -0.7384 -1.2377 H 0 0 -3.2291 -3.3654 -1.0018 H 0 0 3.2136 2.4114 -1.3864 H 0 0 1 5 1 0 1 2 1 0 1 27 1 0 1 28 1 0 2 3 1 0 3 9 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 6 26 1 0 7 21 1 0 7 8 1 0 8 9 2 0 8 10 1 0 9 29 1 0 10 18 1 0 10 11 2 0 11 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 12 25 1 0 14 15 1 0 14 16 1 0 14 24 1 0 16 17 1 0 16 18 1 0 16 23 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 31 1 0 21 22 2 0 23 32 1 0 24 33 1 0 25 34 1 0 26 35 1 0 M END > Phyto_00650 > Narciclasine $$$$ Phyto_00651 SciTegic07211614013D 32 34 0 0 0 0 999 V2000 0.3102 1.5733 0.3946 C 0 0 0.7292 0.3758 -0.4706 C 0 0 -0.0309 -0.7710 -0.0902 O 0 0 -1.3805 -0.6724 -0.0523 C 0 0 -2.1593 -1.8117 -0.1484 C 0 0 -3.5445 -1.7179 -0.0978 C 0 0 -4.1666 -0.4846 0.0506 C 0 0 -3.4068 0.6679 0.1464 C 0 0 -2.0072 0.5798 0.0903 C 0 0 -1.1771 1.7863 0.1770 C 0 0 -1.6549 2.8978 0.0794 O 0 0 -4.0100 1.8735 0.2928 O 0 0 -4.2975 -2.8424 -0.1938 O 0 0 2.1963 0.0975 -0.2677 C 0 0 2.6097 -0.6858 0.7940 C 0 0 3.9536 -0.9471 0.9790 C 0 0 4.8895 -0.4130 0.1052 C 0 0 4.4725 0.3773 -0.9560 C 0 0 3.1270 0.6306 -1.1402 C 0 0 6.2126 -0.6633 0.2888 O 0 0 0.5045 1.3581 1.4453 H 0 0 0.8622 2.4625 0.0899 H 0 0 0.5439 0.6031 -1.5204 H 0 0 -1.6890 -2.7771 -0.2632 H 0 0 -5.2442 -0.4253 0.0909 H 0 0 -4.2144 2.3152 -0.5428 H 0 0 -4.5419 -3.0759 -1.0998 H 0 0 1.8811 -1.0971 1.4770 H 0 0 4.2757 -1.5623 1.8061 H 0 0 5.1991 0.7939 -1.6378 H 0 0 2.8019 1.2457 -1.9662 H 0 0 6.6607 -0.0171 0.8515 H 0 0 1 10 1 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 14 1 0 2 23 1 0 3 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 24 1 0 6 7 2 0 6 13 1 0 7 8 1 0 7 25 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 12 26 1 0 13 27 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 28 1 0 16 17 2 0 16 29 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 30 1 0 19 31 1 0 20 32 1 0 M END > Phyto_00651 > Naringenin $$$$ Phyto_00652 SciTegic07211614013D 38 40 0 0 0 0 999 V2000 -6.5530 1.4697 1.0259 C 0 0 -6.1728 0.5872 -0.0318 O 0 0 -4.8494 0.3033 -0.1528 C 0 0 -4.4100 -0.5464 -1.1577 C 0 0 -3.0642 -0.8338 -1.2782 C 0 0 -2.1553 -0.2751 -0.3987 C 0 0 -2.5912 0.5675 0.6071 C 0 0 -3.9354 0.8622 0.7287 C 0 0 -0.6876 -0.5899 -0.5329 C 0 0 2 0 0 0 -0.4691 -0.8734 -1.5624 H 0 0 -0.3242 -1.7490 0.4066 C 0 0 1.1654 -1.9997 0.2549 C 0 0 1.6243 -3.1231 0.2317 O 0 0 2.0218 -0.8143 0.1383 C 0 0 3.4166 -0.9249 0.2483 C 0 0 4.2021 0.2073 0.1226 C 0 0 3.6103 1.4427 -0.1088 C 0 0 2.2298 1.5591 -0.2129 C 0 0 1.4255 0.4405 -0.0878 C 0 0 0.0804 0.5611 -0.1825 O 0 0 4.3884 2.5470 -0.2339 O 0 0 5.8006 2.3622 -0.1167 C 0 0 3.9902 -2.1325 0.4757 O 0 0 -7.6336 1.6117 1.0099 H 0 0 -6.2573 1.0390 1.9825 H 0 0 -6.0581 2.4316 0.8920 H 0 0 -5.1195 -0.9824 -1.8453 H 0 0 -2.7217 -1.4951 -2.0603 H 0 0 -1.8799 0.9989 1.2958 H 0 0 -4.2749 1.5242 1.5116 H 0 0 -0.5518 -1.4768 1.4373 H 0 0 -0.8815 -2.6429 0.1262 H 0 0 5.2762 0.1306 0.2047 H 0 0 1.7831 2.5260 -0.3916 H 0 0 6.3037 3.3217 -0.2362 H 0 0 6.0328 1.9501 0.8653 H 0 0 6.1424 1.6739 -0.8897 H 0 0 4.2145 -2.6192 -0.3292 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 27 1 0 5 6 2 0 5 28 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 29 1 0 8 30 1 0 9 10 1 0 9 20 1 0 9 11 1 0 11 12 1 0 11 31 1 0 11 32 1 0 12 13 2 0 12 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 23 1 0 16 17 2 0 16 33 1 0 17 18 1 0 17 21 1 0 18 19 2 0 18 34 1 0 19 20 1 0 21 22 1 0 22 35 1 0 22 36 1 0 22 37 1 0 23 38 1 0 M END > Phyto_00652 > Naringenin 4',7-dimethylether $$$$ Phyto_00653 SciTegic07211614013D 73 77 0 0 0 0 999 V2000 1.1178 3.2960 2.0279 C 0 0 1.9426 2.8735 0.8105 C 0 0 1 0 0 0 1.4803 2.0047 0.3419 H 0 0 1.9973 4.0269 -0.1947 C 0 0 1 0 0 0 2.4224 4.9084 0.2852 H 0 0 2.8739 3.6178 -1.3823 C 0 0 2 0 0 0 2.4228 2.7666 -1.8924 H 0 0 4.2632 3.2291 -0.8674 C 0 0 2 0 0 0 4.8766 2.8837 -1.6996 H 0 0 4.1210 2.1065 0.1637 C 0 0 1 0 0 0 5.1026 1.8549 0.5652 H 0 0 3.2692 2.5417 1.2254 O 0 0 3.5523 0.9543 -0.4616 O 0 0 3.6181 -0.2309 0.3341 C 0 0 2 0 0 0 3.6358 0.0387 1.3901 H 0 0 4.8880 -1.0126 -0.0160 C 0 0 2 0 0 0 4.8943 -1.2395 -1.0821 H 0 0 4.9083 -2.3177 0.7858 C 0 0 1 0 0 0 4.9521 -2.0902 1.8509 H 0 0 3.6351 -3.1125 0.4843 C 0 0 2 0 0 0 3.6121 -3.3745 -0.5735 H 0 0 2.4917 -2.3169 0.8032 O 0 0 2.3947 -1.1064 0.0501 C 0 0 1 0 0 0 2.3552 -1.3421 -1.0134 H 0 0 1.2085 -0.4044 0.4269 O 0 0 0.0259 -0.9309 0.0209 C 0 0 0.0102 -2.1412 -0.6609 C 0 0 -1.1910 -2.6845 -1.0813 C 0 0 -2.3887 -2.0031 -0.8150 C 0 0 -3.6756 -2.5493 -1.2597 C 0 0 -3.7395 -3.4742 -2.0430 O 0 0 -4.9232 -1.8987 -0.6896 C 0 0 -4.6683 -0.3849 -0.6494 C 0 0 2 0 0 0 -4.4958 -0.0180 -1.6612 H 0 0 -3.5193 -0.1208 0.1555 O 0 0 -2.3691 -0.7802 -0.1183 C 0 0 -1.1574 -0.2570 0.2962 C 0 0 -5.8674 0.3116 -0.0594 C 0 0 -5.9938 0.4248 1.3128 C 0 0 -7.0892 1.0678 1.8560 C 0 0 -8.0688 1.5898 1.0237 C 0 0 -7.9424 1.4699 -0.3526 C 0 0 -6.8420 0.8314 -0.8910 C 0 0 -9.1506 2.2171 1.5558 O 0 0 -1.2108 -3.8668 -1.7452 O 0 0 3.6193 -4.3895 1.3269 C 0 0 2.4907 -5.1867 0.9625 O 0 0 6.0522 -3.0890 0.4136 O 0 0 6.0372 -0.2296 0.3129 O 0 0 4.8805 4.3636 -0.2561 O 0 0 2.9904 4.7147 -2.2908 O 0 0 0.6769 4.3232 -0.6539 O 0 0 1.5218 4.2221 2.4368 H 0 0 0.0816 3.4527 1.7281 H 0 0 1.1625 2.5142 2.7861 H 0 0 0.9364 -2.6587 -0.8628 H 0 0 -5.7793 -2.1141 -1.3290 H 0 0 -5.1093 -2.2719 0.3175 H 0 0 -1.1309 0.6806 0.8316 H 0 0 -5.2335 0.0138 1.9604 H 0 0 -7.1852 1.1602 2.9277 H 0 0 -8.7038 1.8751 -1.0026 H 0 0 -6.7432 0.7378 -1.9624 H 0 0 -9.8965 1.6291 1.7371 H 0 0 -1.2908 -4.6398 -1.1697 H 0 0 4.5350 -4.9534 1.1492 H 0 0 3.5533 -4.1273 2.3828 H 0 0 2.4170 -6.0139 1.4579 H 0 0 6.1262 -3.9329 0.8798 H 0 0 6.8785 -0.6643 0.1170 H 0 0 5.7633 4.1881 0.0975 H 0 0 3.5334 4.5255 -3.0683 H 0 0 0.0660 4.5859 0.0482 H 0 0 1 2 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 52 1 0 6 7 1 0 6 8 1 0 6 51 1 0 8 9 1 0 8 10 1 0 8 50 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 23 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 49 1 0 18 19 1 0 18 20 1 0 18 48 1 0 20 21 1 0 20 22 1 0 20 46 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 37 1 0 26 27 2 0 27 28 1 0 27 56 1 0 28 29 2 0 28 45 1 0 29 36 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 57 1 0 32 58 1 0 33 34 1 0 33 35 1 0 33 38 1 0 35 36 1 0 36 37 2 0 37 59 1 0 38 43 1 0 38 39 2 0 39 40 1 0 39 60 1 0 40 41 2 0 40 61 1 0 41 42 1 0 41 44 1 0 42 43 2 0 42 62 1 0 43 63 1 0 44 64 1 0 45 65 1 0 46 47 1 0 46 66 1 0 46 67 1 0 47 68 1 0 48 69 1 0 49 70 1 0 50 71 1 0 51 72 1 0 52 73 1 0 M END > Phyto_00653 > Naringin $$$$ Phyto_00654 SciTegic07211614013D 75 78 0 0 0 0 999 V2000 4.4579 2.6293 2.0595 C 0 0 4.4287 1.9317 0.6981 C 0 0 1 0 0 0 3.4032 1.6553 0.4530 H 0 0 4.9717 2.8806 -0.3736 C 0 0 1 0 0 0 5.9828 3.1895 -0.1081 H 0 0 4.9956 2.1550 -1.7224 C 0 0 2 0 0 0 3.9792 1.8899 -2.0133 H 0 0 5.8392 0.8833 -1.5906 C 0 0 2 0 0 0 5.8173 0.3315 -2.5304 H 0 0 5.2627 0.0115 -0.4720 C 0 0 1 0 0 0 5.8841 -0.8750 -0.3451 H 0 0 5.2403 0.7565 0.7472 O 0 0 3.9326 -0.3839 -0.8134 O 0 0 3.4013 -1.4165 0.0194 C 0 0 2 0 0 0 3.8761 -1.3743 0.9996 H 0 0 3.6713 -2.7810 -0.6220 C 0 0 2 0 0 0 3.2399 -2.8054 -1.6226 H 0 0 3.0301 -3.8735 0.2392 C 0 0 1 0 0 0 3.4973 -3.8822 1.2240 H 0 0 1.5335 -3.5856 0.3841 C 0 0 2 0 0 0 1.0604 -3.6178 -0.5974 H 0 0 1.3525 -2.2894 0.9579 O 0 0 1.8903 -1.2234 0.1727 C 0 0 1 0 0 0 1.4220 -1.2248 -0.8115 H 0 0 1.6326 0.0234 0.8216 O 0 0 0.3473 0.4575 0.8335 C 0 0 -0.6482 -0.3174 0.2513 C 0 0 -1.9612 0.1138 0.2626 C 0 0 -2.2867 1.3475 0.8571 C 0 0 -1.2701 2.1277 1.4395 C 0 0 0.0360 1.6767 1.4227 C 0 0 -1.5715 3.3182 2.0149 O 0 0 -3.6712 1.8151 0.8699 C 0 0 -3.9476 2.8793 1.3839 O 0 0 -4.7557 0.9759 0.2449 C 0 0 -6.1014 1.6886 0.3934 C 0 0 -7.1859 0.8494 -0.2316 C 0 0 -7.5097 1.0214 -1.5648 C 0 0 -8.4996 0.2494 -2.1416 C 0 0 -9.1765 -0.6914 -1.3791 C 0 0 -8.8537 -0.8580 -0.0402 C 0 0 -7.8594 -0.0872 0.5305 C 0 0 -10.1545 -1.4481 -1.9427 O 0 0 -2.9318 -0.6464 -0.3021 O 0 0 0.8967 -4.6394 1.2923 C 0 0 -0.5178 -4.4400 1.3343 O 0 0 3.2133 -5.1446 -0.3874 O 0 0 5.0810 -3.0003 -0.7037 O 0 0 7.1877 1.2352 -1.2749 O 0 0 5.5695 3.0087 -2.7143 O 0 0 4.1283 4.0306 -0.4648 O 0 0 3.7623 3.4684 2.0527 H 0 0 4.1667 1.9222 2.8363 H 0 0 5.4654 2.9941 2.2593 H 0 0 -0.3958 -1.2616 -0.2083 H 0 0 0.8175 2.2740 1.8688 H 0 0 -1.5283 4.0702 1.4085 H 0 0 -4.5372 0.8288 -0.8128 H 0 0 -4.7999 0.0083 0.7447 H 0 0 -6.3199 1.8357 1.4511 H 0 0 -6.0572 2.6562 -0.1065 H 0 0 -6.9854 1.7569 -2.1568 H 0 0 -8.7488 0.3807 -3.1842 H 0 0 -9.3790 -1.5900 0.5554 H 0 0 -7.6078 -0.2165 1.5728 H 0 0 -11.0369 -1.0568 -1.8854 H 0 0 -3.0825 -0.4599 -1.2389 H 0 0 1.1120 -5.6338 0.9015 H 0 0 1.3065 -4.5477 2.2981 H 0 0 -0.9879 -5.0741 1.8929 H 0 0 2.8312 -5.8844 0.1044 H 0 0 5.3249 -3.8476 -1.1008 H 0 0 7.7784 0.4766 -1.1718 H 0 0 5.6223 2.6098 -3.5936 H 0 0 4.0664 4.5391 0.3554 H 0 0 1 2 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 51 1 0 6 7 1 0 6 8 1 0 6 50 1 0 8 9 1 0 8 10 1 0 8 49 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 23 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 48 1 0 18 19 1 0 18 20 1 0 18 47 1 0 20 21 1 0 20 22 1 0 20 45 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 31 1 0 26 27 2 0 27 28 1 0 27 55 1 0 28 29 2 0 28 44 1 0 29 30 1 0 29 33 1 0 30 31 2 0 30 32 1 0 31 56 1 0 32 57 1 0 33 34 2 0 33 35 1 0 35 36 1 0 35 58 1 0 35 59 1 0 36 37 1 0 36 60 1 0 36 61 1 0 37 42 1 0 37 38 2 0 38 39 1 0 38 62 1 0 39 40 2 0 39 63 1 0 40 41 1 0 40 43 1 0 41 42 2 0 41 64 1 0 42 65 1 0 43 66 1 0 44 67 1 0 45 46 1 0 45 68 1 0 45 69 1 0 46 70 1 0 47 71 1 0 48 72 1 0 49 73 1 0 50 74 1 0 51 75 1 0 M END > Phyto_00654 > Naringin dihydrochalcone $$$$ Phyto_00655 SciTegic07211614013D 73 77 0 0 0 0 999 V2000 7.0859 -2.2440 -0.1351 C 0 0 5.5702 -2.0939 0.0106 C 0 0 1 0 0 0 5.2238 -1.2750 -0.6199 H 0 0 4.8849 -3.3939 -0.4186 C 0 0 1 0 0 0 5.2609 -4.2202 0.1846 H 0 0 3.3731 -3.2567 -0.2135 C 0 0 2 0 0 0 2.9873 -2.4636 -0.8539 H 0 0 3.0973 -2.9109 1.2530 C 0 0 2 0 0 0 2.0277 -2.7571 1.3961 H 0 0 3.8517 -1.6296 1.6177 C 0 0 1 0 0 0 3.6934 -1.4021 2.6719 H 0 0 5.2476 -1.8148 1.3744 O 0 0 3.3680 -0.5481 0.8187 O 0 0 3.9285 0.7217 1.1587 C 0 0 3.3423 1.7993 0.2444 C 0 0 2 0 0 0 3.5016 1.5187 -0.7967 H 0 0 4.0324 3.1369 0.5240 C 0 0 2 0 0 0 3.9080 3.3983 1.5749 H 0 0 3.3990 4.2223 -0.3518 C 0 0 1 0 0 0 3.5663 3.9865 -1.4027 H 0 0 1.8939 4.2749 -0.0718 C 0 0 2 0 0 0 1.7263 4.5604 0.9667 H 0 0 1.2864 2.8934 -0.3285 C 0 0 1 0 0 0 1.4186 2.6272 -1.3771 H 0 0 1.9410 1.9260 0.4948 O 0 0 -0.1077 2.9203 -0.0158 O 0 0 -0.8217 1.7990 -0.2876 C 0 0 -0.1864 0.6991 -0.8502 C 0 0 -0.9060 -0.4495 -1.1285 C 0 0 -2.2814 -0.4878 -0.8513 C 0 0 -3.0730 -1.6851 -1.1546 C 0 0 -2.6319 -2.5851 -1.8392 O 0 0 -4.4720 -1.7409 -0.5677 C 0 0 -5.0730 -0.3331 -0.6916 C 0 0 2 0 0 0 -5.1306 -0.0531 -1.7434 H 0 0 -4.2442 0.5975 0.0045 O 0 0 -2.9210 0.6281 -0.2797 C 0 0 -2.1817 1.7648 -0.0056 C 0 0 -6.4555 -0.3219 -0.0918 C 0 0 -6.6160 -0.1356 1.2688 C 0 0 -7.8825 -0.1193 1.8203 C 0 0 -8.9932 -0.3013 1.0093 C 0 0 -8.8292 -0.4937 -0.3548 C 0 0 -7.5609 -0.5036 -0.9022 C 0 0 -10.2399 -0.2907 1.5501 O 0 0 -0.2881 -1.5283 -1.6703 O 0 0 1.2808 5.2341 -0.9356 O 0 0 3.9884 5.4876 -0.0460 O 0 0 5.4243 3.0291 0.2190 O 0 0 3.5418 -3.9812 2.0891 O 0 0 2.7322 -4.4909 -0.5423 O 0 0 5.1587 -3.6450 -1.7985 O 0 0 7.3315 -2.4579 -1.1753 H 0 0 7.5737 -1.3184 0.1706 H 0 0 7.4322 -3.0627 0.4957 H 0 0 3.6917 0.9573 2.1963 H 0 0 5.0106 0.6869 1.0319 H 0 0 0.8709 0.7391 -1.0667 H 0 0 -4.4231 -2.0325 0.4815 H 0 0 -5.0806 -2.4545 -1.1231 H 0 0 -2.6633 2.6284 0.4287 H 0 0 -5.7507 0.0013 1.9004 H 0 0 -8.0076 0.0307 2.8825 H 0 0 -9.6923 -0.6360 -0.9882 H 0 0 -7.4326 -0.6537 -1.9640 H 0 0 -10.5522 -1.1603 1.8355 H 0 0 -0.2807 -1.5328 -2.6372 H 0 0 0.3255 5.3201 -0.8127 H 0 0 3.6336 6.2225 -0.5649 H 0 0 5.9248 3.8420 0.3731 H 0 0 3.4015 -3.8269 3.0334 H 0 0 1.7720 -4.4779 -0.4286 H 0 0 6.0991 -3.7430 -2.0014 H 0 0 1 2 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 52 1 0 6 7 1 0 6 8 1 0 6 51 1 0 8 9 1 0 8 10 1 0 8 50 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 56 1 0 14 57 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 49 1 0 19 20 1 0 19 21 1 0 19 48 1 0 21 22 1 0 21 23 1 0 21 47 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 38 1 0 27 28 2 0 28 29 1 0 28 58 1 0 29 30 2 0 29 46 1 0 30 37 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 33 59 1 0 33 60 1 0 34 35 1 0 34 36 1 0 34 39 1 0 36 37 1 0 37 38 2 0 38 61 1 0 39 44 1 0 39 40 2 0 40 41 1 0 40 62 1 0 41 42 2 0 41 63 1 0 42 43 1 0 42 45 1 0 43 44 2 0 43 64 1 0 44 65 1 0 45 66 1 0 46 67 1 0 47 68 1 0 48 69 1 0 49 70 1 0 50 71 1 0 51 72 1 0 52 73 1 0 M END > Phyto_00655 > Narirutin $$$$ Phyto_00656 SciTegic07211614013D 90 95 0 0 0 0 999 V2000 6.1370 -1.3694 -2.0067 C 0 0 5.3862 -1.0072 -0.7971 N 0 0 6.1121 -1.4154 0.4162 C 0 0 5.4884 -0.7036 1.6169 C 0 0 3.9929 -0.8931 1.6079 C 0 0 3.2888 -0.6365 2.7749 C 0 0 1.9145 -0.7930 2.8119 C 0 0 1.2375 -1.2092 1.6692 C 0 0 1.9456 -1.4689 0.5089 C 0 0 3.3231 -1.3076 0.4759 C 0 0 4.0468 -1.6037 -0.8118 C 0 0 1 0 0 0 4.1351 -2.6831 -0.9348 H 0 0 3.2498 -1.0263 -1.9832 C 0 0 3.2002 0.4753 -1.8655 C 0 0 2.2033 1.0765 -1.1196 C 0 0 2.1590 2.4526 -1.0055 C 0 0 3.1092 3.2318 -1.6494 C 0 0 4.1052 2.6263 -2.4018 C 0 0 4.1485 1.2496 -2.5081 C 0 0 3.0648 4.5858 -1.5428 O 0 0 2.0116 5.1402 -0.7519 C 0 0 -0.1129 -1.3654 1.6944 O 0 0 -0.7180 -1.8695 0.5860 C 0 0 -0.8018 -3.2466 0.4024 C 0 0 -1.4191 -3.7553 -0.7290 C 0 0 -1.9550 -2.8955 -1.6697 C 0 0 -1.8668 -1.5274 -1.4902 C 0 0 -1.2524 -1.0132 -0.3638 C 0 0 -2.4473 -0.5949 -2.5219 C 0 0 -3.9125 -0.3106 -2.1855 C 0 0 2 0 0 0 -4.3559 0.2843 -2.9840 H 0 0 -3.9846 0.4598 -0.8929 C 0 0 -3.0756 1.4875 -0.6874 C 0 0 -3.1050 2.2251 0.4828 C 0 0 -4.0532 1.9329 1.4586 C 0 0 -4.9570 0.9063 1.2498 C 0 0 -4.9230 0.1701 0.0733 C 0 0 -5.9260 -0.9413 -0.1033 C 0 0 -6.0037 -1.3423 -1.5766 C 0 0 -4.6371 -1.5799 -2.0682 N 0 0 -4.6560 -2.2957 -3.3509 C 0 0 -4.0915 2.6532 2.6115 O 0 0 -5.0923 2.2957 3.5668 C 0 0 -2.2115 3.2314 0.6784 O 0 0 -1.3462 3.5519 -0.4127 C 0 0 -0.2787 -4.0910 1.3312 O 0 0 1.2288 -0.5419 3.9591 O 0 0 1.9911 -0.1183 5.0911 C 0 0 6.2037 -2.4548 -2.0815 H 0 0 5.6243 -0.9755 -2.8842 H 0 0 7.1402 -0.9466 -1.9518 H 0 0 7.1612 -1.1333 0.3276 H 0 0 6.0297 -2.4944 0.5467 H 0 0 5.7186 0.3606 1.5664 H 0 0 5.9003 -1.1196 2.5364 H 0 0 3.8163 -0.3130 3.6600 H 0 0 1.4221 -1.7952 -0.3776 H 0 0 3.7318 -1.3015 -2.9213 H 0 0 2.2358 -1.4258 -1.9648 H 0 0 1.4609 0.4697 -0.6225 H 0 0 1.3827 2.9216 -0.4192 H 0 0 4.8463 3.2307 -2.9037 H 0 0 4.9234 0.7778 -3.0941 H 0 0 1.0492 4.8477 -1.1720 H 0 0 2.0902 4.7684 0.2697 H 0 0 2.0920 6.2272 -0.7502 H 0 0 -1.4851 -4.8234 -0.8741 H 0 0 -2.4400 -3.2934 -2.5488 H 0 0 -1.1891 0.0558 -0.2237 H 0 0 -2.3838 -1.0578 -3.5067 H 0 0 -1.8867 0.3399 -2.5230 H 0 0 -2.3402 1.7131 -1.4455 H 0 0 -5.6940 0.6778 2.0055 H 0 0 -6.9059 -0.6008 0.2312 H 0 0 -5.6200 -1.8026 0.4905 H 0 0 -6.5929 -2.2538 -1.6775 H 0 0 -6.4651 -0.5390 -2.1510 H 0 0 -5.2068 -1.7092 -4.0862 H 0 0 -3.6338 -2.4463 -3.6980 H 0 0 -5.1414 -3.2629 -3.2201 H 0 0 -6.0794 2.4082 3.1183 H 0 0 -4.9484 1.2597 3.8734 H 0 0 -5.0126 2.9467 4.4375 H 0 0 -0.7440 4.4232 -0.1551 H 0 0 -0.6911 2.7052 -0.6177 H 0 0 -1.9434 3.7717 -1.2976 H 0 0 -0.9009 -4.3451 2.0265 H 0 0 2.7190 -0.8881 5.3475 H 0 0 2.5118 0.8090 4.8521 H 0 0 1.3240 0.0472 5.9371 H 0 0 1 2 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 52 1 0 3 53 1 0 4 5 1 0 4 54 1 0 4 55 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 56 1 0 7 8 2 0 7 47 1 0 8 9 1 0 8 22 1 0 9 10 2 0 9 57 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 58 1 0 13 59 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 60 1 0 16 17 2 0 16 61 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 62 1 0 19 63 1 0 20 21 1 0 21 64 1 0 21 65 1 0 21 66 1 0 22 23 1 0 23 28 1 0 23 24 2 0 24 25 1 0 24 46 1 0 25 26 2 0 25 67 1 0 26 27 1 0 26 68 1 0 27 28 2 0 27 29 1 0 28 69 1 0 29 30 1 0 29 70 1 0 29 71 1 0 30 31 1 0 30 40 1 0 30 32 1 0 32 37 1 0 32 33 2 0 33 34 1 0 33 72 1 0 34 35 2 0 34 44 1 0 35 36 1 0 35 42 1 0 36 37 2 0 36 73 1 0 37 38 1 0 38 39 1 0 38 74 1 0 38 75 1 0 39 40 1 0 39 76 1 0 39 77 1 0 40 41 1 0 41 78 1 0 41 79 1 0 41 80 1 0 42 43 1 0 43 81 1 0 43 82 1 0 43 83 1 0 44 45 1 0 45 84 1 0 45 85 1 0 45 86 1 0 46 87 1 0 47 48 1 0 48 88 1 0 48 89 1 0 48 90 1 0 M END > Phyto_00656 > Neferine $$$$ Phyto_00657 SciTegic07211614013D 63 66 0 0 0 0 999 V2000 -3.1595 -2.0085 -2.2401 C 0 0 -2.0942 -2.9559 -1.6849 C 0 0 2 0 0 0 -2.7493 -4.0171 -0.7827 C 0 0 -2.1196 -3.8553 0.6160 C 0 0 -1.6097 -2.3920 0.6416 C 0 0 1 0 0 0 -0.8087 -2.2499 1.3671 H 0 0 -1.1055 -2.1770 -0.8001 C 0 0 2 0 0 0 -0.0922 -2.5633 -0.9103 H 0 0 -1.1485 -0.6914 -1.1473 C 0 0 1 0 0 0 -0.8062 -0.5470 -2.1720 H 0 0 -2.5125 -0.2087 -1.0183 O 0 0 -3.1489 -0.4910 0.1316 C 0 0 -2.7725 -1.4890 0.9323 C 0 0 -3.5102 -1.7087 2.1204 C 0 0 -4.4593 -0.9961 2.3877 O 0 0 -3.1606 -2.7085 2.9563 O 0 0 -0.2995 0.0322 -0.2541 O 0 0 -0.1794 1.4219 -0.5641 C 0 0 2 0 0 0 0.0646 1.5391 -1.6199 H 0 0 0.9312 2.0411 0.2884 C 0 0 2 0 0 0 0.7079 1.8885 1.3443 H 0 0 1.0130 3.5422 -0.0055 C 0 0 1 0 0 0 1.2853 3.6948 -1.0498 H 0 0 -0.3529 4.1800 0.2664 C 0 0 2 0 0 0 -0.6023 4.0706 1.3219 H 0 0 -1.4137 3.4781 -0.5854 C 0 0 1 0 0 0 -1.1859 3.6224 -1.6416 H 0 0 -1.4163 2.0811 -0.2849 O 0 0 -2.7904 4.0693 -0.2751 C 0 0 -3.7633 3.4961 -1.1508 O 0 0 -0.3084 5.5672 -0.0737 O 0 0 1.9976 4.1432 0.8379 O 0 0 2.1994 1.4130 -0.0363 O 0 0 2.5421 0.3222 0.6767 C 0 0 1.8014 -0.0928 1.5459 O 0 0 3.8160 -0.3679 0.4020 C 0 0 4.6670 0.1045 -0.6015 C 0 0 5.8583 -0.5391 -0.8505 C 0 0 6.2097 -1.6646 -0.1141 C 0 0 5.3638 -2.1411 0.8808 C 0 0 4.1735 -1.4998 1.1404 C 0 0 7.3820 -2.2996 -0.3669 O 0 0 -1.3958 -3.5898 -2.7585 O 0 0 -2.6750 -1.1552 -2.7147 H 0 0 -3.7676 -2.5361 -2.9749 H 0 0 -3.7948 -1.6591 -1.4262 H 0 0 -3.8250 -3.8494 -0.7296 H 0 0 -2.5459 -5.0149 -1.1714 H 0 0 -1.2895 -4.5502 0.7426 H 0 0 -2.8695 -4.0109 1.3916 H 0 0 -3.9998 0.1104 0.4156 H 0 0 -3.7224 -2.7803 3.7401 H 0 0 -3.0564 3.8476 0.7585 H 0 0 -2.7629 5.1493 -0.4196 H 0 0 -4.6615 3.8257 -1.0103 H 0 0 -1.1431 6.0341 0.0691 H 0 0 2.0976 5.0963 0.7085 H 0 0 4.3923 0.9758 -1.1776 H 0 0 6.5185 -0.1719 -1.6223 H 0 0 5.6408 -3.0154 1.4511 H 0 0 3.5170 -1.8705 1.9137 H 0 0 7.3154 -2.9982 -1.0321 H 0 0 -1.9653 -4.0974 -3.3527 H 0 0 1 2 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 7 1 0 2 3 1 0 2 43 1 0 3 4 1 0 3 47 1 0 3 48 1 0 4 5 1 0 4 49 1 0 4 50 1 0 5 6 1 0 5 13 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 17 1 0 11 12 1 0 12 13 2 0 12 51 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 52 1 0 17 18 1 0 18 19 1 0 18 28 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 33 1 0 22 23 1 0 22 24 1 0 22 32 1 0 24 25 1 0 24 26 1 0 24 31 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 29 53 1 0 29 54 1 0 30 55 1 0 31 56 1 0 32 57 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 41 1 0 36 37 2 0 37 38 1 0 37 58 1 0 38 39 2 0 38 59 1 0 39 40 1 0 39 42 1 0 40 41 2 0 40 60 1 0 41 61 1 0 42 62 1 0 43 63 1 0 M END > Phyto_00657 > Negundoside $$$$ Phyto_00658 SciTegic07211614013D 74 77 0 0 0 0 999 V2000 -1.5842 -3.7608 0.3648 C 0 0 -0.8098 -2.4774 0.6714 C 0 0 1 0 0 0 -0.7939 -2.2418 2.1821 C 0 0 -0.0263 -0.9523 2.4832 C 0 0 1.4108 -1.0932 1.9801 C 0 0 1.4087 -1.3375 0.4688 C 0 0 2 0 0 0 0.6245 -2.6120 0.1530 C 0 0 2 0 0 0 1.1070 -3.4640 0.6320 H 0 0 0.5808 -2.8345 -1.3615 C 0 0 2.0008 -3.0577 -1.8898 C 0 0 2.8566 -1.8847 -1.4644 C 0 0 3.5751 -1.2233 -2.3375 C 0 0 2.8593 -1.4979 -0.0030 C 0 0 1 0 0 0 3.3490 -2.2777 0.5803 H 0 0 3.6089 -0.1762 0.1762 C 0 0 5.1142 -0.4236 0.0583 C 0 0 5.8570 0.8580 0.3353 C 0 0 6.3589 1.2149 1.5147 C 0 0 7.0121 2.5640 1.3250 C 0 0 6.8183 2.9106 -0.0750 O 0 0 6.1433 1.9001 -0.6544 C 0 0 5.8163 1.8599 -1.8242 O 0 0 0.7651 -0.1491 -0.2484 C 0 0 -1.4920 -1.2956 -0.0205 C 0 0 -2.8774 -1.2739 0.3292 O 0 0 -3.6109 -0.2026 -0.2678 C 0 0 1 0 0 0 -3.4812 -0.2318 -1.3496 H 0 0 -5.0963 -0.3489 0.0725 C 0 0 1 0 0 0 -5.2225 -0.3606 1.1551 H 0 0 -5.8668 0.8350 -0.5199 C 0 0 2 0 0 0 -5.7817 0.8185 -1.6064 H 0 0 -5.2723 2.1390 0.0209 C 0 0 1 0 0 0 -5.4020 2.1775 1.1025 H 0 0 -3.7800 2.1893 -0.3174 C 0 0 2 0 0 0 -3.6526 2.1917 -1.3999 H 0 0 -3.1285 1.0444 0.2367 O 0 0 -3.1658 3.4608 0.2716 C 0 0 -1.8020 3.5666 -0.1417 O 0 0 -5.9361 3.2522 -0.5809 O 0 0 -7.2433 0.7444 -0.1467 O 0 0 -5.5948 -1.5690 -0.4796 O 0 0 -1.0979 -4.6044 0.8548 H 0 0 -2.6055 -3.6659 0.7336 H 0 0 -1.6008 -3.9266 -0.7123 H 0 0 -0.3042 -3.0809 2.6763 H 0 0 -1.8167 -2.1505 2.5478 H 0 0 -0.0199 -0.7751 3.5586 H 0 0 -0.5084 -0.1152 1.9783 H 0 0 1.8899 -1.9335 2.4825 H 0 0 1.9626 -0.1789 2.1987 H 0 0 0.1474 -1.9588 -1.8446 H 0 0 -0.0302 -3.7098 -1.5822 H 0 0 1.9819 -3.1231 -2.9777 H 0 0 2.4072 -3.9792 -1.4729 H 0 0 4.2106 -0.4133 -2.0112 H 0 0 3.5320 -1.4880 -3.3837 H 0 0 3.2948 0.5271 -0.5950 H 0 0 3.3847 0.2382 1.1591 H 0 0 5.4155 -1.1817 0.7811 H 0 0 5.3479 -0.7686 -0.9489 H 0 0 6.3092 0.6481 2.4326 H 0 0 6.5343 3.3057 1.9650 H 0 0 8.0761 2.5014 1.5534 H 0 0 0.1455 -0.5118 -1.0685 H 0 0 0.1468 0.4084 0.4551 H 0 0 1.5446 0.5028 -0.6428 H 0 0 -1.0218 -0.3660 0.3001 H 0 0 -1.3916 -1.3998 -1.1009 H 0 0 -3.7210 4.3298 -0.0817 H 0 0 -3.2134 3.4169 1.3597 H 0 0 -1.3485 4.3512 0.1956 H 0 0 -6.8877 3.2813 -0.4114 H 0 0 -7.6813 -0.0618 -0.4521 H 0 0 -5.1478 -2.3610 -0.1509 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 7 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 45 1 0 3 46 1 0 4 5 1 0 4 47 1 0 4 48 1 0 5 6 1 0 5 49 1 0 5 50 1 0 6 13 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 51 1 0 9 52 1 0 10 11 1 0 10 53 1 0 10 54 1 0 11 12 2 0 11 13 1 0 12 55 1 0 12 56 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 57 1 0 15 58 1 0 16 17 1 0 16 59 1 0 16 60 1 0 17 21 1 0 17 18 2 0 18 19 1 0 18 61 1 0 19 20 1 0 19 62 1 0 19 63 1 0 20 21 1 0 21 22 2 0 23 64 1 0 23 65 1 0 23 66 1 0 24 25 1 0 24 67 1 0 24 68 1 0 25 26 1 0 26 27 1 0 26 36 1 0 26 28 1 0 28 29 1 0 28 30 1 0 28 41 1 0 30 31 1 0 30 32 1 0 30 40 1 0 32 33 1 0 32 34 1 0 32 39 1 0 34 35 1 0 34 36 1 0 34 37 1 0 37 38 1 0 37 69 1 0 37 70 1 0 38 71 1 0 39 72 1 0 40 73 1 0 41 74 1 0 M END > Phyto_00658 > Neoandrographolide $$$$ Phyto_00659 SciTegic07211614013D 42 44 0 0 0 0 999 V2000 -4.3406 -2.9741 -1.3438 C 0 0 -4.9128 -2.2035 -0.1820 C 0 0 -4.7724 -0.9022 -0.1264 C 0 0 -3.9208 -0.1919 -1.1469 C 0 0 -2.8907 0.6522 -0.4415 C 0 0 -3.2450 1.8909 0.0744 C 0 0 -2.2992 2.6714 0.7252 C 0 0 -1.0037 2.2180 0.8602 C 0 0 -0.6446 0.9744 0.3426 C 0 0 -1.5980 0.1904 -0.3044 C 0 0 0.7478 0.4835 0.4864 C 0 0 1.0274 -0.6165 1.2328 C 0 0 2.2637 -1.0843 1.4054 O 0 0 3.2769 -0.6955 0.6090 C 0 0 3.1491 0.4425 -0.2069 C 0 0 1.8684 1.1724 -0.1822 C 0 0 1.7447 2.2782 -0.6802 O 0 0 4.2036 0.8535 -1.0218 C 0 0 5.3679 0.1394 -1.0333 C 0 0 5.5039 -0.9948 -0.2352 C 0 0 4.4673 -1.4119 0.5817 C 0 0 6.6648 -1.6978 -0.2590 O 0 0 -4.5208 2.3407 -0.0574 O 0 0 -5.6465 -2.9297 0.9158 C 0 0 -3.2923 -3.2002 -1.1488 H 0 0 -4.8951 -3.9038 -1.4715 H 0 0 -4.4205 -2.3758 -2.2514 H 0 0 -5.2670 -0.3384 0.6507 H 0 0 -4.5516 0.4462 -1.7657 H 0 0 -3.4190 -0.9269 -1.7763 H 0 0 -2.5780 3.6347 1.1260 H 0 0 -0.2683 2.8256 1.3666 H 0 0 -1.3240 -0.7755 -0.7022 H 0 0 0.2093 -1.1369 1.7087 H 0 0 4.1002 1.7325 -1.6407 H 0 0 6.1862 0.4548 -1.6637 H 0 0 4.5834 -2.2920 1.1968 H 0 0 7.3173 -1.4018 0.3903 H 0 0 -5.1036 2.0899 0.6724 H 0 0 -5.9851 -2.2121 1.6631 H 0 0 -6.5072 -3.4498 0.4953 H 0 0 -4.9779 -3.6527 1.3831 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 2 0 2 24 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 23 1 0 7 8 2 0 7 31 1 0 8 9 1 0 8 32 1 0 9 10 2 0 9 11 1 0 10 33 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 34 1 0 13 14 1 0 14 21 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 2 0 18 35 1 0 19 20 1 0 19 36 1 0 20 21 2 0 20 22 1 0 21 37 1 0 22 38 1 0 23 39 1 0 24 40 1 0 24 41 1 0 24 42 1 0 M END > Phyto_00659 > Neobavaisoflavone $$$$ Phyto_00660 SciTegic07211614013D 43 44 0 0 0 0 999 V2000 -4.2600 -0.0536 1.0444 C 0 0 -3.1587 -1.0596 1.3850 C 0 0 2 0 0 0 -2.2653 -0.5249 1.7077 H 0 0 -2.8323 -1.8972 0.1469 C 0 0 1 0 0 0 -3.7257 -2.4318 -0.1758 H 0 0 -2.3534 -0.9783 -0.9788 C 0 0 1 0 0 0 -2.1209 -1.5750 -1.8608 H 0 0 -3.4547 0.0277 -1.3194 C 0 0 -3.7810 0.8653 -0.0813 C 0 0 1 0 0 0 -4.8658 1.8561 -0.4168 C 0 0 -5.6342 1.6277 -1.3208 O 0 0 -4.9784 2.9925 0.2887 O 0 0 -2.6098 1.5663 0.3418 O 0 0 -1.1822 -0.2773 -0.5556 O 0 0 0.0069 -0.8639 -0.8061 C 0 0 0.0468 -1.9417 -1.3688 O 0 0 1.2099 -0.2214 -0.4188 C 0 0 2.4006 -0.8061 -0.6745 C 0 0 3.6475 -0.1402 -0.2731 C 0 0 4.8822 -0.7469 -0.5319 C 0 0 6.0507 -0.1132 -0.1579 C 0 0 5.9988 1.1222 0.4868 C 0 0 4.7742 1.7220 0.7496 C 0 0 3.6039 1.1000 0.3745 C 0 0 7.1493 1.7404 0.8592 O 0 0 7.2522 -0.6971 -0.4127 O 0 0 -1.8037 -2.8367 0.4650 O 0 0 -3.6060 -1.9178 2.4363 O 0 0 -5.1533 -0.5883 0.7216 H 0 0 -4.4925 0.5431 1.9264 H 0 0 -3.1135 0.6823 -2.1213 H 0 0 -4.3480 -0.5070 -1.6421 H 0 0 -5.6896 3.5972 0.0365 H 0 0 -2.7433 2.1190 1.1240 H 0 0 1.1744 0.7355 0.0807 H 0 0 2.4361 -1.7630 -1.1741 H 0 0 4.9210 -1.7058 -1.0273 H 0 0 4.7394 2.6789 1.2492 H 0 0 2.6530 1.5692 0.5795 H 0 0 7.4496 1.5097 1.7489 H 0 0 7.5666 -1.2754 0.2956 H 0 0 -2.0387 -3.4527 1.1724 H 0 0 -3.8312 -1.4535 3.2541 H 0 0 1 9 1 0 1 2 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 4 1 0 2 28 1 0 4 5 1 0 4 6 1 0 4 27 1 0 6 7 1 0 6 8 1 0 6 14 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 12 33 1 0 13 34 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 35 1 0 18 19 1 0 18 36 1 0 19 24 1 0 19 20 2 0 20 21 1 0 20 37 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 25 1 0 23 24 2 0 23 38 1 0 24 39 1 0 25 40 1 0 26 41 1 0 27 42 1 0 28 43 1 0 M END > Phyto_00660 > Neochlorogenic acid $$$$ Phyto_00661 SciTegic07211614013D 77 81 0 0 0 0 999 V2000 1.3047 -3.3076 -1.9469 C 0 0 2.1860 -2.9195 -0.7579 C 0 0 1 0 0 0 1.7918 -2.0159 -0.2929 H 0 0 2.1940 -4.0583 0.2652 C 0 0 1 0 0 0 2.5501 -4.9724 -0.2101 H 0 0 3.1254 -3.6872 1.4233 C 0 0 2 0 0 0 2.7423 -2.8013 1.9298 H 0 0 4.5225 -3.3955 0.8671 C 0 0 2 0 0 0 5.1783 -3.0780 1.6778 H 0 0 4.4245 -2.2823 -0.1793 C 0 0 1 0 0 0 5.4093 -2.1000 -0.6094 H 0 0 3.5196 -2.6791 -1.2116 O 0 0 3.9461 -1.0868 0.4403 O 0 0 4.0710 0.0803 -0.3748 C 0 0 2 0 0 0 4.0521 -0.2060 -1.4263 H 0 0 5.3932 0.7862 -0.0589 C 0 0 2 0 0 0 5.4330 1.0277 1.0033 H 0 0 5.4801 2.0757 -0.8811 C 0 0 1 0 0 0 5.4903 1.8305 -1.9431 H 0 0 4.2645 2.9528 -0.5702 C 0 0 2 0 0 0 4.2770 3.2310 0.4837 H 0 0 3.0682 2.2256 -0.8570 O 0 0 2.9098 1.0345 -0.0834 C 0 0 1 0 0 0 2.9046 1.2876 0.9768 H 0 0 1.6756 0.4025 -0.4286 O 0 0 0.5356 1.0073 -0.0098 C 0 0 0.6080 2.2232 0.6581 C 0 0 -0.5495 2.8481 1.0876 C 0 0 -1.7917 2.2379 0.8546 C 0 0 -3.0335 2.8682 1.3160 C 0 0 -3.0251 3.8048 2.0879 O 0 0 -4.3297 2.2888 0.7782 C 0 0 -4.1695 0.7617 0.7550 C 0 0 2 0 0 0 -4.0011 0.3978 1.7686 H 0 0 -3.0546 0.4159 -0.0666 O 0 0 -1.8610 1.0069 0.1757 C 0 0 -0.6917 0.4014 -0.2484 C 0 0 -5.4200 0.1333 0.1963 C 0 0 -6.4077 -0.3165 1.0526 C 0 0 -7.5582 -0.8945 0.5405 C 0 0 -7.7162 -1.0208 -0.8362 C 0 0 -6.7224 -0.5679 -1.6890 C 0 0 -5.5795 0.0130 -1.1717 C 0 0 -8.8437 -1.5870 -1.3437 O 0 0 -8.9374 -1.6837 -2.7663 C 0 0 -8.5309 -1.3371 1.3815 O 0 0 -0.4837 4.0391 1.7328 O 0 0 4.3128 4.2159 -1.4322 C 0 0 3.2427 5.0872 -1.0610 O 0 0 6.6763 2.7794 -0.5407 O 0 0 6.4855 -0.0709 -0.3971 O 0 0 5.0509 -4.5763 0.2600 O 0 0 3.1962 -4.7751 2.3471 O 0 0 0.8700 -4.2630 0.7623 O 0 0 1.7315 -4.1770 -2.4470 H 0 0 0.3022 -3.5479 -1.5929 H 0 0 1.2526 -2.4744 -2.6478 H 0 0 1.5683 2.6830 0.8391 H 0 0 -4.5109 2.6584 -0.2311 H 0 0 -5.1584 2.5652 1.4301 H 0 0 -0.7329 -0.5455 -0.7661 H 0 0 -6.2828 -0.2170 2.1208 H 0 0 -6.8426 -0.6647 -2.7579 H 0 0 -4.8078 0.3699 -1.8376 H 0 0 -9.8832 -2.1530 -3.0371 H 0 0 -8.8891 -0.6858 -3.2022 H 0 0 -8.1114 -2.2858 -3.1448 H 0 0 -9.1984 -0.6711 1.5960 H 0 0 -0.4022 3.9621 2.6933 H 0 0 5.2649 4.7241 -1.2791 H 0 0 4.2115 3.9430 -2.4826 H 0 0 3.2117 5.9101 -1.5678 H 0 0 6.7942 3.6102 -1.0212 H 0 0 7.3556 0.3132 -0.2227 H 0 0 5.9354 -4.4640 -0.1143 H 0 0 3.7701 -4.6087 3.1074 H 0 0 0.2257 -4.4973 0.0803 H 0 0 1 2 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 54 1 0 6 7 1 0 6 8 1 0 6 53 1 0 8 9 1 0 8 10 1 0 8 52 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 23 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 51 1 0 18 19 1 0 18 20 1 0 18 50 1 0 20 21 1 0 20 22 1 0 20 48 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 37 1 0 26 27 2 0 27 28 1 0 27 58 1 0 28 29 2 0 28 47 1 0 29 36 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 59 1 0 32 60 1 0 33 34 1 0 33 35 1 0 33 38 1 0 35 36 1 0 36 37 2 0 37 61 1 0 38 43 1 0 38 39 2 0 39 40 1 0 39 62 1 0 40 41 2 0 40 46 1 0 41 42 1 0 41 44 1 0 42 43 2 0 42 63 1 0 43 64 1 0 44 45 1 0 45 65 1 0 45 66 1 0 45 67 1 0 46 68 1 0 47 69 1 0 48 49 1 0 48 70 1 0 48 71 1 0 49 72 1 0 50 73 1 0 51 74 1 0 52 75 1 0 53 76 1 0 54 77 1 0 M END > Phyto_00661 > Neohesperidin $$$$ Phyto_00662 SciTegic07211614013D 79 82 0 0 0 0 999 V2000 5.0773 2.5572 1.9861 C 0 0 4.9802 1.8637 0.6258 C 0 0 1 0 0 0 3.9400 1.6114 0.4197 H 0 0 5.5034 2.8026 -0.4644 C 0 0 1 0 0 0 6.5307 3.0875 -0.2374 H 0 0 5.4591 2.0798 -1.8142 C 0 0 2 0 0 0 4.4265 1.8386 -2.0664 H 0 0 6.2777 0.7887 -1.7167 C 0 0 2 0 0 0 6.2072 0.2399 -2.6558 H 0 0 5.7245 -0.0723 -0.5782 C 0 0 1 0 0 0 6.3298 -0.9731 -0.4765 H 0 0 5.7658 0.6702 0.6421 O 0 0 4.3736 -0.4363 -0.8690 O 0 0 3.8509 -1.4584 -0.0181 C 0 0 2 0 0 0 4.3638 -1.4295 0.9433 H 0 0 4.0649 -2.8273 -0.6714 C 0 0 2 0 0 0 3.5951 -2.8394 -1.6548 H 0 0 3.4321 -3.9069 0.2121 C 0 0 1 0 0 0 3.9363 -3.9285 1.1783 H 0 0 1.9492 -3.5851 0.4145 C 0 0 2 0 0 0 1.4384 -3.6042 -0.5482 H 0 0 1.8200 -2.2865 0.9968 O 0 0 2.3518 -1.2312 0.1932 C 0 0 1 0 0 0 1.8463 -1.2195 -0.7724 H 0 0 2.1478 0.0196 0.8533 O 0 0 0.8741 0.4830 0.9150 C 0 0 -0.1605 -0.2676 0.3702 C 0 0 -1.4617 0.1935 0.4324 C 0 0 -1.7359 1.4329 1.0407 C 0 0 -0.6802 2.1883 1.5850 C 0 0 0.6137 1.7075 1.5176 C 0 0 -0.9319 3.3840 2.1733 O 0 0 -3.1078 1.9320 1.1072 C 0 0 -3.3399 3.0011 1.6330 O 0 0 -4.2344 1.1194 0.5229 C 0 0 -5.5567 1.8623 0.7238 C 0 0 -6.6833 1.0496 0.1395 C 0 0 -7.0534 1.2324 -1.1799 C 0 0 -8.0859 0.4826 -1.7200 C 0 0 -8.7548 -0.4464 -0.9288 C 0 0 -8.3823 -0.6209 0.3943 C 0 0 -7.3482 0.1270 0.9257 C 0 0 -9.7722 -1.1810 -1.4530 O 0 0 -10.4136 -2.1150 -0.5821 C 0 0 -8.4478 0.6574 -3.0192 O 0 0 -2.4705 -0.5430 -0.0959 O 0 0 1.3235 -4.6262 1.3448 C 0 0 -0.0833 -4.3947 1.4412 O 0 0 3.5621 -5.1804 -0.4230 O 0 0 5.4650 -3.0785 -0.8073 O 0 0 7.6450 1.1090 -1.4523 O 0 0 6.0141 2.9224 -2.8261 O 0 0 4.6838 3.9717 -0.5216 O 0 0 4.4014 3.4121 2.0073 H 0 0 4.7999 1.8552 2.7725 H 0 0 6.0998 2.8984 2.1478 H 0 0 0.0526 -1.2162 -0.1001 H 0 0 1.4251 2.2858 1.9343 H 0 0 -0.8948 4.1363 1.5668 H 0 0 -4.0599 0.9698 -0.5426 H 0 0 -4.2817 0.1518 1.0226 H 0 0 -5.7312 2.0118 1.7893 H 0 0 -5.5095 2.8298 0.2241 H 0 0 -6.5351 1.9567 -1.7907 H 0 0 -8.9001 -1.3409 1.0106 H 0 0 -7.0588 -0.0099 1.9571 H 0 0 -9.6823 -2.8402 -0.2252 H 0 0 -10.8431 -1.5840 0.2673 H 0 0 -11.2045 -2.6333 -1.1243 H 0 0 -9.1288 1.3313 -3.1505 H 0 0 -2.6525 -0.3508 -1.0260 H 0 0 1.5009 -5.6244 0.9446 H 0 0 1.7735 -4.5463 2.3344 H 0 0 -0.5462 -5.0191 2.0164 H 0 0 3.1822 -5.9123 0.0820 H 0 0 5.6741 -3.9302 -1.2147 H 0 0 8.2216 0.3368 -1.3731 H 0 0 6.0242 2.5245 -3.7074 H 0 0 4.6650 4.4795 0.3011 H 0 0 1 2 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 53 1 0 6 7 1 0 6 8 1 0 6 52 1 0 8 9 1 0 8 10 1 0 8 51 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 23 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 50 1 0 18 19 1 0 18 20 1 0 18 49 1 0 20 21 1 0 20 22 1 0 20 47 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 31 1 0 26 27 2 0 27 28 1 0 27 57 1 0 28 29 2 0 28 46 1 0 29 30 1 0 29 33 1 0 30 31 2 0 30 32 1 0 31 58 1 0 32 59 1 0 33 34 2 0 33 35 1 0 35 36 1 0 35 60 1 0 35 61 1 0 36 37 1 0 36 62 1 0 36 63 1 0 37 42 1 0 37 38 2 0 38 39 1 0 38 64 1 0 39 40 2 0 39 45 1 0 40 41 1 0 40 43 1 0 41 42 2 0 41 65 1 0 42 66 1 0 43 44 1 0 44 67 1 0 44 68 1 0 44 69 1 0 45 70 1 0 46 71 1 0 47 48 1 0 47 72 1 0 47 73 1 0 48 74 1 0 49 75 1 0 50 76 1 0 51 77 1 0 52 78 1 0 53 79 1 0 M END > Phyto_00662 > Neohesperidin dihydrochalcone $$$$ Phyto_00663 SciTegic07211614013D 69 73 0 0 0 0 999 V2000 -2.7331 0.8650 -0.0964 C 0 0 -1.4124 1.1751 -0.4225 C 0 0 -1.0598 2.4752 -0.8201 C 0 0 -2.0455 3.4524 -0.8820 C 0 0 -3.3544 3.1408 -0.5595 C 0 0 -3.7016 1.8452 -0.1698 C 0 0 -4.9927 1.5512 0.1427 O 0 0 -5.2756 0.2060 0.5330 C 0 0 1 0 0 0 -4.6304 -0.0742 1.3657 H 0 0 -6.7408 0.0966 0.9630 C 0 0 1 0 0 0 -7.3863 0.4158 0.1448 H 0 0 -7.0519 -1.3596 1.3222 C 0 0 2 0 0 0 -6.4436 -1.6645 2.1737 H 0 0 -6.7313 -2.2507 0.1182 C 0 0 1 0 0 0 -7.3767 -1.9799 -0.7174 H 0 0 -5.2665 -2.0506 -0.2792 C 0 0 2 0 0 0 -4.6213 -2.3605 0.5428 H 0 0 -5.0376 -0.6704 -0.5704 O 0 0 -4.9545 -2.8921 -1.5183 C 0 0 -3.5610 -2.7968 -1.8203 O 0 0 -6.9491 -3.6196 0.4658 O 0 0 -8.4362 -1.4847 1.6544 O 0 0 -6.9674 0.9284 2.1026 O 0 0 -4.3102 4.1035 -0.6220 O 0 0 0.2134 2.7831 -1.1432 O 0 0 1.2462 1.9842 -0.8072 C 0 0 2.5434 2.4755 -0.8469 C 0 0 3.6107 1.6562 -0.5122 C 0 0 3.4014 0.3347 -0.1352 C 0 0 2.1164 -0.1749 -0.0856 C 0 0 1.0339 0.6511 -0.4132 C 0 0 -0.3508 0.1504 -0.3462 C 0 0 -0.6044 -1.0358 -0.2351 O 0 0 1.9063 -1.4649 0.2782 O 0 0 4.5743 -0.5428 0.2189 C 0 0 1 0 0 0 4.2184 -1.4344 0.7351 H 0 0 5.3099 -0.9523 -1.0597 C 0 0 1 0 0 0 5.6297 -0.0599 -1.5977 H 0 0 6.5347 -1.7937 -0.6876 C 0 0 2 0 0 0 6.2112 -2.7101 -0.1940 H 0 0 7.4252 -0.9869 0.2623 C 0 0 1 0 0 0 7.7887 -0.0952 -0.2485 H 0 0 6.6079 -0.5759 1.4899 C 0 0 2 0 0 0 6.2788 -1.4681 2.0227 H 0 0 5.4677 0.1768 1.0711 O 0 0 7.4735 0.2811 2.4156 C 0 0 6.7501 0.5674 3.6143 O 0 0 8.5343 -1.7886 0.6736 O 0 0 7.2683 -2.1189 -1.8700 O 0 0 4.4357 -1.7217 -1.8879 O 0 0 4.8742 2.1502 -0.5528 O 0 0 -2.9966 -0.1373 0.2077 H 0 0 -1.7894 4.4577 -1.1822 H 0 0 -5.2141 -3.9330 -1.3254 H 0 0 -5.5355 -2.5234 -2.3636 H 0 0 -3.2909 -3.3067 -2.5962 H 0 0 -7.8570 -3.8178 0.7332 H 0 0 -8.7096 -0.9464 2.4097 H 0 0 -6.7897 1.8661 1.9467 H 0 0 -4.4293 4.5936 0.2030 H 0 0 2.7222 3.4995 -1.1398 H 0 0 1.7792 -1.5899 1.2286 H 0 0 8.3869 -0.2599 2.6629 H 0 0 7.7286 1.2144 1.9135 H 0 0 7.2392 1.1085 4.2491 H 0 0 9.0941 -2.0891 -0.0554 H 0 0 8.0588 -2.6520 -1.7083 H 0 0 4.8371 -2.0156 -2.7171 H 0 0 5.1690 2.5451 0.2792 H 0 0 1 6 1 0 1 2 2 0 1 52 1 0 2 32 1 0 2 3 1 0 3 4 2 0 3 25 1 0 4 5 1 0 4 53 1 0 5 6 2 0 5 24 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 18 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 23 1 0 12 13 1 0 12 14 1 0 12 22 1 0 14 15 1 0 14 16 1 0 14 21 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 1 0 19 54 1 0 19 55 1 0 20 56 1 0 21 57 1 0 22 58 1 0 23 59 1 0 24 60 1 0 25 26 1 0 26 31 1 0 26 27 2 0 27 28 1 0 27 61 1 0 28 29 2 0 28 51 1 0 29 30 1 0 29 35 1 0 30 31 2 0 30 34 1 0 31 32 1 0 32 33 2 0 34 62 1 0 35 36 1 0 35 45 1 0 35 37 1 0 37 38 1 0 37 39 1 0 37 50 1 0 39 40 1 0 39 41 1 0 39 49 1 0 41 42 1 0 41 43 1 0 41 48 1 0 43 44 1 0 43 45 1 0 43 46 1 0 46 47 1 0 46 63 1 0 46 64 1 0 47 65 1 0 48 66 1 0 49 67 1 0 50 68 1 0 51 69 1 0 M END > Phyto_00663 > Neomangiferin $$$$ Phyto_00664 SciTegic07211614013D 71 76 0 0 0 0 999 V2000 -3.5732 2.6232 -0.0717 C 0 0 -3.0074 1.2264 -0.3361 C 0 0 1 0 0 0 -2.5079 1.1860 -1.3041 H 0 0 -2.0457 0.7980 0.7983 C 0 0 1 0 0 0 -2.1553 1.4141 1.6907 H 0 0 -2.4111 -0.6939 1.0540 C 0 0 1 0 0 0 -2.7580 -0.8488 2.0756 H 0 0 -3.4138 -1.0502 0.0890 O 0 0 -4.1183 0.1575 -0.2459 C 0 0 2 0 0 0 -4.8139 0.0125 -1.5942 C 0 0 -5.8789 -1.0889 -1.4955 C 0 0 -6.7408 -0.7978 -0.2841 C 0 0 -6.0427 -0.4950 1.0245 C 0 0 -5.0402 0.4984 0.7812 O 0 0 -8.0482 -0.8083 -0.3663 C 0 0 -1.1249 -1.5124 0.7639 C 0 0 -0.0082 -0.4811 0.9553 C 0 0 2 0 0 0 0.1528 -0.2913 2.0165 H 0 0 -0.6147 0.7719 0.2691 C 0 0 1 0 0 0 -0.6239 0.5820 -1.2490 C 0 0 0.2587 1.9542 0.6472 C 0 0 1.6459 1.7097 0.0343 C 0 0 2.2501 0.3924 0.5135 C 0 0 1 0 0 0 2.4165 0.4625 1.5885 H 0 0 1.3053 -0.7901 0.2594 C 0 0 1 0 0 0 1.1441 -0.9220 -0.8105 H 0 0 1.9292 -2.0444 0.8821 C 0 0 3.3058 -2.2446 0.3188 C 0 0 4.0347 -1.2680 -0.1359 C 0 0 3.5909 0.1644 -0.1633 C 0 0 1 0 0 0 3.4642 0.5837 -1.6292 C 0 0 4.6628 1.0401 0.4927 C 0 0 2 0 0 0 4.7377 0.7914 1.5514 H 0 0 4.3063 2.4166 0.3506 O 0 0 6.0101 0.7889 -0.1868 C 0 0 6.4297 -0.6675 0.0201 C 0 0 2 0 0 0 6.4571 -0.8897 1.0869 H 0 0 7.7267 -0.8742 -0.5431 O 0 0 5.4207 -1.5917 -0.6684 C 0 0 -2.7555 3.3416 -0.0148 H 0 0 -4.2462 2.9021 -0.8824 H 0 0 -4.1210 2.6209 0.8707 H 0 0 -5.2894 0.9560 -1.8621 H 0 0 -4.0813 -0.2563 -2.3551 H 0 0 -6.4947 -1.0878 -2.3949 H 0 0 -5.3960 -2.0593 -1.3808 H 0 0 -6.7657 -0.1176 1.7477 H 0 0 -5.5758 -1.4013 1.4100 H 0 0 -8.5282 -1.0270 -1.3088 H 0 0 -8.6459 -0.5984 0.5083 H 0 0 -1.1304 -1.8890 -0.2590 H 0 0 -1.0200 -2.3306 1.4763 H 0 0 -1.3133 -0.2207 -1.5106 H 0 0 -0.9442 1.5068 -1.7289 H 0 0 0.3792 0.3247 -1.5891 H 0 0 -0.1674 2.8737 0.2459 H 0 0 0.3394 2.0241 1.7320 H 0 0 1.5555 1.6851 -1.0517 H 0 0 2.3084 2.5281 0.3161 H 0 0 1.3113 -2.9118 0.6499 H 0 0 1.9929 -1.9211 1.9632 H 0 0 3.7100 -3.2457 0.2899 H 0 0 3.1919 1.6377 -1.6834 H 0 0 4.4170 0.4282 -2.1352 H 0 0 2.6936 -0.0161 -2.1134 H 0 0 4.9419 3.0301 0.7439 H 0 0 5.9214 0.9924 -1.2540 H 0 0 6.7628 1.4480 0.2457 H 0 0 8.0572 -1.7780 -0.4482 H 0 0 5.4478 -1.4275 -1.7456 H 0 0 5.6650 -2.6309 -0.4485 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 2 9 1 0 2 4 1 0 4 5 1 0 4 19 1 0 4 6 1 0 6 7 1 0 6 8 1 0 6 16 1 0 8 9 1 0 9 14 1 0 9 10 1 0 10 11 1 0 10 43 1 0 10 44 1 0 11 12 1 0 11 45 1 0 11 46 1 0 12 13 1 0 12 15 2 0 13 14 1 0 13 47 1 0 13 48 1 0 15 49 1 0 15 50 1 0 16 17 1 0 16 51 1 0 16 52 1 0 17 18 1 0 17 25 1 0 17 19 1 0 19 20 1 0 19 21 1 0 20 53 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 58 1 0 22 59 1 0 23 24 1 0 23 30 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 39 1 0 29 30 1 0 30 31 1 0 30 32 1 0 31 63 1 0 31 64 1 0 31 65 1 0 32 33 1 0 32 34 1 0 32 35 1 0 34 66 1 0 35 36 1 0 35 67 1 0 35 68 1 0 36 37 1 0 36 38 1 0 36 39 1 0 38 69 1 0 39 70 1 0 39 71 1 0 M END > Phyto_00664 > Neoruscogenin $$$$ Phyto_00665 SciTegic07211614013D 35 37 0 0 0 0 999 V2000 -5.8876 0.3630 1.0569 C 0 0 -5.2093 0.3659 -0.2009 O 0 0 -3.8494 0.4233 -0.1696 C 0 0 -3.2045 1.6585 -0.1837 C 0 0 -1.8209 1.7325 -0.1478 C 0 0 -1.0639 0.5723 -0.1070 C 0 0 -1.7105 -0.6762 -0.0980 C 0 0 -3.1080 -0.7469 -0.1294 C 0 0 -3.7327 -1.9530 -0.1203 O 0 0 -0.8844 -1.8948 -0.0544 C 0 0 -1.3920 -3.0047 -0.0443 O 0 0 0.5202 -1.7288 -0.0232 C 0 0 1.0480 -0.4750 -0.0352 C 0 0 0.2851 0.6287 -0.0755 O 0 0 2.5148 -0.3226 -0.0023 C 0 0 3.0870 0.9525 -0.0132 C 0 0 4.4614 1.0897 0.0183 C 0 0 5.2740 -0.0419 0.0604 C 0 0 4.7059 -1.3084 0.0716 C 0 0 3.3355 -1.4527 0.0458 C 0 0 6.6252 0.0949 0.0908 O 0 0 5.0214 2.3290 0.0078 O 0 0 -3.9387 2.8005 -0.2284 O 0 0 -6.9636 0.3147 0.8893 H 0 0 -5.6454 1.2751 1.6024 H 0 0 -5.5712 -0.5030 1.6383 H 0 0 -1.3320 2.6955 -0.1550 H 0 0 -3.8932 -2.3196 -1.0006 H 0 0 1.1690 -2.5915 0.0095 H 0 0 2.4562 1.8286 -0.0465 H 0 0 5.3391 -2.1826 0.1046 H 0 0 2.8960 -2.4391 0.0584 H 0 0 6.9948 0.1518 0.9826 H 0 0 5.1614 2.7048 0.8877 H 0 0 -4.1722 3.1522 0.6416 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 23 1 0 5 6 2 0 5 27 1 0 6 14 1 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 28 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 29 1 0 13 14 1 0 13 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 30 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 31 1 0 20 32 1 0 21 33 1 0 22 34 1 0 23 35 1 0 M END > Phyto_00665 > Nepetin $$$$ Phyto_00666 SciTegic07211614013D 56 59 0 0 0 0 999 V2000 3.0967 -4.1024 -1.2373 C 0 0 2.5271 -3.8250 0.0435 O 0 0 1.4656 -2.9731 0.0766 C 0 0 1.6768 -1.6033 0.2206 C 0 0 0.6056 -0.7247 0.2621 C 0 0 -0.6905 -1.2039 0.1545 C 0 0 -0.9077 -2.5846 0.0029 C 0 0 0.1765 -3.4688 -0.0387 C 0 0 -0.0333 -4.8028 -0.1852 O 0 0 -2.2939 -3.0696 -0.1093 C 0 0 -2.5413 -4.2573 -0.2429 O 0 0 -3.3276 -2.1051 -0.0563 C 0 0 -3.0115 -0.7904 0.0934 C 0 0 -1.7441 -0.3599 0.1942 O 0 0 -4.1034 0.2000 0.1465 C 0 0 -3.8107 1.5574 0.3049 C 0 0 -4.8369 2.4814 0.3497 C 0 0 -6.1609 2.0580 0.2466 C 0 0 -6.4520 0.7093 0.0945 C 0 0 -5.4332 -0.2174 0.0442 C 0 0 -7.1689 2.9675 0.2956 O 0 0 -4.5555 3.8035 0.4991 O 0 0 2.9438 -1.1253 0.3277 O 0 0 3.0934 0.2876 0.4801 C 0 0 1 0 0 0 2.5074 0.6252 1.3349 H 0 0 4.5695 0.6230 0.7086 C 0 0 1 0 0 0 5.1617 0.2487 -0.1265 H 0 0 4.7299 2.1430 0.8108 C 0 0 2 0 0 0 4.1779 2.5105 1.6759 H 0 0 4.1770 2.7904 -0.4626 C 0 0 1 0 0 0 4.7618 2.4617 -1.3217 H 0 0 2.7161 2.3713 -0.6459 C 0 0 2 0 0 0 2.1250 2.7364 0.1940 H 0 0 2.6343 0.9457 -0.7025 O 0 0 2.1743 2.9654 -1.9476 C 0 0 0.7803 2.6721 -2.0612 O 0 0 4.2550 4.2126 -0.3478 O 0 0 6.1140 2.4693 0.9508 O 0 0 5.0155 0.0132 1.9216 O 0 0 2.3407 -4.5514 -1.8816 H 0 0 3.4517 -3.1746 -1.6858 H 0 0 3.9320 -4.7930 -1.1217 H 0 0 0.7811 0.3345 0.3789 H 0 0 -0.0541 -5.0989 -1.1055 H 0 0 -4.3606 -2.4105 -0.1342 H 0 0 -2.7846 1.8837 0.3885 H 0 0 -7.4792 0.3855 0.0150 H 0 0 -5.6625 -1.2661 -0.0746 H 0 0 -7.4998 3.1402 1.1876 H 0 0 -4.5134 4.0950 1.4201 H 0 0 2.3190 4.0458 -1.9418 H 0 0 2.7069 2.5321 -2.7942 H 0 0 0.3696 3.0194 -2.8648 H 0 0 5.1534 4.5486 -0.2243 H 0 0 6.5313 2.0857 1.7343 H 0 0 4.9380 -0.9507 1.9288 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 23 1 0 5 6 2 0 5 43 1 0 6 14 1 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 44 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 45 1 0 13 14 1 0 13 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 46 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 47 1 0 20 48 1 0 21 49 1 0 22 50 1 0 23 24 1 0 24 25 1 0 24 34 1 0 24 26 1 0 26 27 1 0 26 28 1 0 26 39 1 0 28 29 1 0 28 30 1 0 28 38 1 0 30 31 1 0 30 32 1 0 30 37 1 0 32 33 1 0 32 34 1 0 32 35 1 0 35 36 1 0 35 51 1 0 35 52 1 0 36 53 1 0 37 54 1 0 38 55 1 0 39 56 1 0 M END > Phyto_00666 > Nepetin 7-glucoside $$$$ Phyto_00667 SciTegic07211614013D 42 41 0 0 0 0 999 V2000 -3.8080 2.0873 0.3893 C 0 0 -4.7312 0.9658 -0.0119 C 0 0 -4.2359 -0.1784 -0.4138 C 0 0 -2.7487 -0.3303 -0.6043 C 0 0 -2.2323 -1.4578 0.2918 C 0 0 -0.7451 -1.6097 0.1013 C 0 0 0.0847 -1.0011 0.9120 C 0 0 1.5672 -1.0454 0.6454 C 0 0 2.0908 0.3771 0.4376 C 0 0 3.5960 0.3321 0.1669 C 0 0 4.2963 -0.4158 1.3031 C 0 0 4.1337 1.7375 0.0841 C 0 0 4.7141 2.1531 -1.0143 C 0 0 3.8378 -0.3440 -1.0686 O 0 0 -0.2125 -2.4567 -1.0256 C 0 0 -6.2243 1.1606 0.0494 C 0 0 -3.5087 2.6463 -0.4974 H 0 0 -4.3240 2.7528 1.0813 H 0 0 -2.9234 1.6740 0.8740 H 0 0 -4.8933 -1.0128 -0.6086 H 0 0 -2.2511 0.6023 -0.3381 H 0 0 -2.5385 -0.5695 -1.6468 H 0 0 -2.7298 -2.3903 0.0256 H 0 0 -2.4425 -1.2186 1.3343 H 0 0 -0.2938 -0.4676 1.7714 H 0 0 2.0759 -1.4992 1.4959 H 0 0 1.7579 -1.6372 -0.2499 H 0 0 1.5821 0.8309 -0.4130 H 0 0 1.9001 0.9689 1.3329 H 0 0 3.9074 -1.4323 1.3630 H 0 0 5.3687 -0.4478 1.1103 H 0 0 4.1119 0.0999 2.2455 H 0 0 4.0405 2.4021 0.9303 H 0 0 4.8073 1.4885 -1.8605 H 0 0 5.0995 3.1602 -1.0736 H 0 0 3.4226 0.0758 -1.8345 H 0 0 0.4670 -3.2089 -0.6249 H 0 0 -1.0417 -2.9496 -1.5330 H 0 0 0.3226 -1.8242 -1.7340 H 0 0 -6.7234 0.2478 -0.2758 H 0 0 -6.5190 1.3908 1.0732 H 0 0 -6.5105 1.9840 -0.6050 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 23 1 0 5 24 1 0 6 7 2 0 6 15 1 0 7 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 8 27 1 0 9 10 1 0 9 28 1 0 9 29 1 0 10 11 1 0 10 12 1 0 10 14 1 0 11 30 1 0 11 31 1 0 11 32 1 0 12 13 2 0 12 33 1 0 13 34 1 0 13 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 15 39 1 0 16 40 1 0 16 41 1 0 16 42 1 0 M END > Phyto_00667 > trans-Nerolidol $$$$ Phyto_00668 SciTegic07211614013D 34 33 0 0 0 0 999 V2000 3.9934 0.3679 1.3584 C 0 0 3.5617 1.0989 0.1133 C 0 0 2.3539 0.9246 -0.3630 C 0 0 1.4462 -0.1128 0.2460 C 0 0 0.9362 -1.0508 -0.8499 C 0 0 0.0285 -2.0883 -0.2409 C 0 0 -1.2641 -1.8812 -0.1940 C 0 0 -1.8305 -0.5524 -0.6238 C 0 0 -2.7998 -0.0992 0.3576 O 0 0 -3.4011 1.0775 0.1218 C 0 0 -3.1265 1.7079 -0.8717 O 0 0 -4.4232 1.6094 1.0931 C 0 0 0.6079 -3.3639 0.3140 C 0 0 4.5195 2.0303 -0.5840 C 0 0 4.3503 -0.6266 1.0906 H 0 0 4.7951 0.9226 1.8458 H 0 0 3.1470 0.2790 2.0394 H 0 0 2.0086 1.5244 -1.1921 H 0 0 0.6002 0.3805 0.7246 H 0 0 1.9989 -0.6883 0.9886 H 0 0 1.7822 -1.5442 -1.3286 H 0 0 0.3835 -0.4754 -1.5925 H 0 0 -1.9240 -2.6627 0.1528 H 0 0 -2.3180 -0.6616 -1.5926 H 0 0 -1.0248 0.1775 -0.7027 H 0 0 -4.5405 0.9068 1.9182 H 0 0 -4.0898 2.5722 1.4805 H 0 0 -5.3785 1.7340 0.5834 H 0 0 0.6425 -4.1191 -0.4713 H 0 0 1.6167 -3.1752 0.6813 H 0 0 -0.0164 -3.7202 1.1334 H 0 0 4.4107 3.0353 -0.1762 H 0 0 5.5412 1.6838 -0.4286 H 0 0 4.2993 2.0455 -1.6514 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 19 1 0 4 20 1 0 5 6 1 0 5 21 1 0 5 22 1 0 6 7 2 0 6 13 1 0 7 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 8 25 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 26 1 0 12 27 1 0 12 28 1 0 13 29 1 0 13 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 14 34 1 0 M END > Phyto_00668 > Neryl acetate $$$$ Phyto_00669 SciTegic07211614013D 26 27 0 0 0 0 999 V2000 0.7028 1.8387 -0.4960 C 0 0 1.6071 0.7049 -0.7300 N 0 0 2.7094 0.6944 0.2552 C 0 0 3.0116 -0.8059 0.4946 C 0 0 1.5888 -1.4282 0.4377 C 0 0 0.8830 -0.5761 -0.6381 C 0 0 1 0 0 0 0.9156 -1.0903 -1.5986 H 0 0 -0.5486 -0.3283 -0.2379 C 0 0 -1.5787 -0.6061 -1.1161 C 0 0 -2.8340 -0.3927 -0.7727 N 0 0 -3.1565 0.0904 0.4110 C 0 0 -2.1795 0.3978 1.3393 C 0 0 -0.8489 0.1810 1.0165 C 0 0 0.3855 1.8413 0.5468 H 0 0 1.2226 2.7703 -0.7199 H 0 0 -0.1707 1.7460 -1.1414 H 0 0 3.5865 1.1980 -0.1513 H 0 0 2.3941 1.1724 1.1827 H 0 0 3.6434 -1.2082 -0.2973 H 0 0 3.4676 -0.9612 1.4724 H 0 0 1.0861 -1.3280 1.3997 H 0 0 1.6346 -2.4736 0.1325 H 0 0 -1.3531 -1.0030 -2.0949 H 0 0 -4.1958 0.2520 0.6565 H 0 0 -2.4497 0.7977 2.3055 H 0 0 -0.0645 0.4078 1.7233 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 6 1 0 2 3 1 0 3 4 1 0 3 17 1 0 3 18 1 0 4 5 1 0 4 19 1 0 4 20 1 0 5 6 1 0 5 21 1 0 5 22 1 0 6 7 1 0 6 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 9 23 1 0 10 11 2 0 11 12 1 0 11 24 1 0 12 13 2 0 12 25 1 0 13 26 1 0 M END > Phyto_00669 > Nicotine $$$$ Phyto_00670 SciTegic07211614013D 14 14 0 0 0 0 999 V2000 -1.9472 -1.1448 0.0014 C 0 0 -0.5666 -1.2330 0.0006 C 0 0 0.1744 -0.0443 0.0002 C 0 0 -0.5064 1.1742 0.0007 C 0 0 -1.8228 1.2056 0.0020 N 0 0 -2.5463 0.1024 -0.0034 C 0 0 1.6512 -0.0796 -0.0002 C 0 0 2.2331 -1.1459 -0.0002 O 0 0 2.3525 1.0705 -0.0006 O 0 0 -2.5511 -2.0402 0.0014 H 0 0 -0.0729 -2.1935 -0.0001 H 0 0 0.0513 2.0991 0.0004 H 0 0 -3.6239 0.1739 -0.0073 H 0 0 3.3166 0.9968 -0.0008 H 0 0 1 6 1 0 1 2 2 0 1 10 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 12 1 0 5 6 2 0 6 13 1 0 7 8 2 0 7 9 1 0 9 14 1 0 M END > Phyto_00670 > Nicotinic acid $$$$ Phyto_00671 SciTegic07211614013D 44 48 0 0 0 0 999 V2000 -1.1456 2.7088 -0.8563 C 0 0 -0.2181 1.6557 -0.4342 N 0 3 1.0401 2.0226 -0.3485 C 0 0 2.0723 1.0906 -0.1478 C 0 0 3.4090 1.4783 0.0107 C 0 0 4.3801 0.5258 0.1443 C 0 0 4.0556 -0.8364 0.1272 C 0 0 2.7414 -1.2436 0.0129 C 0 0 1.7366 -0.2871 -0.1164 C 0 0 0.3187 -0.6340 -0.2141 C 0 0 -0.6384 0.4136 -0.2062 C 0 0 -2.0290 0.0222 0.0220 C 0 0 -3.0098 0.8947 0.4992 C 0 0 -4.3357 0.5189 0.4896 C 0 0 -4.7163 -0.7578 0.0497 C 0 0 -3.7589 -1.6715 -0.3212 C 0 0 -2.4029 -1.3189 -0.2503 C 0 0 -1.4018 -2.3036 -0.4004 C 0 0 -0.0930 -1.9696 -0.3488 C 0 0 -6.0781 -0.8164 0.0774 O 0 0 -6.5386 0.5429 0.1266 C 0 0 -5.4740 1.1762 0.8550 O 0 0 5.0395 -1.7664 0.2333 O 0 0 4.6398 -3.1383 0.2192 C 0 0 5.6781 0.9038 0.2901 O 0 0 5.9480 2.3070 0.3001 C 0 0 -1.5509 3.2098 0.0228 H 0 0 -0.6157 3.4330 -1.4752 H 0 0 -1.9599 2.2670 -1.4305 H 0 0 1.2807 3.0715 -0.4372 H 0 0 3.6743 2.5246 0.0249 H 0 0 2.4974 -2.2965 0.0229 H 0 0 -2.7641 1.8779 0.8641 H 0 0 -4.0468 -2.6591 -0.6497 H 0 0 -1.6851 -3.3335 -0.5570 H 0 0 0.6518 -2.7506 -0.4044 H 0 0 -7.4813 0.6196 0.6654 H 0 0 -6.6235 0.9621 -0.8757 H 0 0 5.5203 -3.7742 0.3109 H 0 0 3.9654 -3.3288 1.0541 H 0 0 4.1287 -3.3582 -0.7181 H 0 0 5.4124 2.7741 1.1266 H 0 0 7.0187 2.4702 0.4226 H 0 0 5.6187 2.7471 -0.6412 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 11 1 0 2 3 2 0 3 4 1 0 3 30 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 31 1 0 6 7 2 0 6 25 1 0 7 8 1 0 7 23 1 0 8 9 2 0 8 32 1 0 9 10 1 0 10 19 1 0 10 11 2 0 11 12 1 0 12 17 1 0 12 13 2 0 13 14 1 0 13 33 1 0 14 22 1 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 2 0 16 34 1 0 17 18 1 0 18 19 2 0 18 35 1 0 19 36 1 0 20 21 1 0 21 22 1 0 21 37 1 0 21 38 1 0 23 24 1 0 24 39 1 0 24 40 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 26 44 1 0 M CHG 1 2 1 M END > Phyto_00671 > Nitidine $$$$ Phyto_00672 SciTegic07211614013D 51 53 0 0 0 0 999 V2000 7.4001 1.2945 -0.0073 C 0 0 6.6001 0.1108 -0.0379 O 0 0 5.2522 0.2762 -0.0017 C 0 0 4.4141 -0.8372 -0.0286 C 0 0 3.0431 -0.6709 0.0082 C 0 0 2.4999 0.6152 0.0719 C 0 0 3.3460 1.7273 0.0927 C 0 0 4.7129 1.5537 0.0616 C 0 0 1.0367 0.7987 0.1109 C 0 0 0.5372 2.0628 0.1727 C 0 0 -0.8632 2.2587 0.2108 C 0 0 -1.3453 3.3786 0.2661 O 0 0 -1.7170 1.0588 0.1808 C 0 0 -1.0991 -0.2021 0.1165 C 0 0 0.2491 -0.2877 0.0844 O 0 0 -1.8849 -1.3478 0.0873 C 0 0 -3.2688 -1.2413 0.1157 C 0 0 -3.8820 0.0078 0.1860 C 0 0 -3.1126 1.1597 0.2154 C 0 0 -3.7090 2.3794 0.2780 O 0 0 -3.9584 3.0440 -0.9622 C 0 0 -5.2402 0.0970 0.2194 O 0 0 -5.9243 0.0519 -1.0344 C 0 0 -4.0320 -2.3657 0.0813 O 0 0 -4.4613 -2.8972 1.3364 C 0 0 -1.2977 -2.5747 0.0250 O 0 0 -0.9501 -3.0625 -1.2724 C 0 0 4.9461 -2.0873 -0.0906 O 0 0 4.0283 -3.1824 -0.1145 C 0 0 7.1584 1.9187 -0.8676 H 0 0 7.1973 1.8465 0.9105 H 0 0 8.4547 1.0213 -0.0415 H 0 0 2.3926 -1.5328 -0.0119 H 0 0 2.9289 2.7224 0.1378 H 0 0 5.3657 2.4137 0.0819 H 0 0 1.2055 2.9109 0.1930 H 0 0 -3.0309 3.1128 -1.5306 H 0 0 -4.6945 2.4799 -1.5351 H 0 0 -4.3402 4.0461 -0.7671 H 0 0 -5.5183 0.8159 -1.6975 H 0 0 -5.7896 -0.9306 -1.4867 H 0 0 -6.9868 0.2362 -0.8754 H 0 0 -3.5939 -3.0702 1.9734 H 0 0 -5.1323 -2.1879 1.8209 H 0 0 -4.9851 -3.8389 1.1722 H 0 0 -0.3153 -2.3338 -1.7765 H 0 0 -1.8569 -3.2200 -1.8563 H 0 0 -0.4129 -4.0058 -1.1740 H 0 0 4.5824 -4.1198 -0.1644 H 0 0 3.4208 -3.1672 0.7903 H 0 0 3.3818 -3.0956 -0.9878 H 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 28 1 0 5 6 2 0 5 33 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 34 1 0 8 35 1 0 9 15 1 0 9 10 2 0 10 11 1 0 10 36 1 0 11 12 2 0 11 13 1 0 13 19 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 16 26 1 0 17 18 1 0 17 24 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 1 0 21 37 1 0 21 38 1 0 21 39 1 0 22 23 1 0 23 40 1 0 23 41 1 0 23 42 1 0 24 25 1 0 25 43 1 0 25 44 1 0 25 45 1 0 26 27 1 0 27 46 1 0 27 47 1 0 27 48 1 0 28 29 1 0 29 49 1 0 29 50 1 0 29 51 1 0 M END > Phyto_00672 > Nobiletin $$$$ Phyto_00673 SciTegic07211614013D 53 56 0 0 0 0 999 V2000 1.3329 -1.3065 -2.4875 C 0 0 0.9303 -1.4147 -1.0154 C 0 0 1.6949 -2.5671 -0.3609 C 0 0 -0.5734 -1.6788 -0.9160 C 0 0 1 0 0 0 -0.8329 -2.6148 -1.4107 H 0 0 -1.0309 -1.6906 0.5616 C 0 0 -2.4026 -1.0489 0.4701 C 0 0 -2.4809 -0.4322 -0.7796 C 0 0 -1.3202 -0.5846 -1.4736 O 0 0 -3.6524 0.2221 -1.1478 C 0 0 -4.7280 0.2676 -0.2769 C 0 0 -4.6279 -0.3511 0.9834 C 0 0 -3.4472 -1.0113 1.3421 C 0 0 -5.7697 -0.2926 1.8977 C 0 0 -6.8882 0.3596 1.4860 C 0 0 -6.9216 0.9552 0.2084 C 0 0 -7.9310 1.5353 -0.1493 O 0 0 -5.8704 0.8994 -0.6241 O 0 0 1.2447 -0.1928 -0.3445 O 0 0 2.6143 0.1982 -0.4603 C 0 0 1 0 0 0 2.9389 0.0831 -1.4945 H 0 0 2.7649 1.6618 -0.0375 C 0 0 1 0 0 0 2.4025 1.7853 0.9830 H 0 0 4.2436 2.0556 -0.1068 C 0 0 2 0 0 0 4.5943 1.9808 -1.1361 H 0 0 5.0552 1.1075 0.7813 C 0 0 1 0 0 0 4.7399 1.2206 1.8185 H 0 0 4.8161 -0.3348 0.3268 C 0 0 2 0 0 0 5.1697 -0.4566 -0.6970 H 0 0 3.4183 -0.6259 0.3861 O 0 0 5.5765 -1.2922 1.2466 C 0 0 5.4486 -2.6277 0.7545 O 0 0 6.4451 1.4197 0.6680 O 0 0 4.4030 3.3981 0.3562 O 0 0 2.0074 2.4938 -0.9185 O 0 0 2.4179 -1.2347 -2.5631 H 0 0 0.9891 -2.1907 -3.0242 H 0 0 0.8787 -0.4170 -2.9240 H 0 0 1.5069 -2.5645 0.7127 H 0 0 1.3598 -3.5132 -0.7861 H 0 0 2.7625 -2.4447 -0.5432 H 0 0 -1.1024 -2.7106 0.9391 H 0 0 -0.3620 -1.0934 1.1812 H 0 0 -3.7229 0.6961 -2.1156 H 0 0 -3.3647 -1.4881 2.3077 H 0 0 -5.7240 -0.7548 2.8727 H 0 0 -7.7491 0.4214 2.1351 H 0 0 6.6299 -1.0132 1.2707 H 0 0 5.1623 -1.2347 2.2532 H 0 0 5.9070 -3.2898 1.2899 H 0 0 6.6687 2.3217 0.9353 H 0 0 3.9152 4.0532 -0.1614 H 0 0 1.0602 2.2994 -0.9255 H 0 0 1 2 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 3 1 0 2 4 1 0 2 19 1 0 3 39 1 0 3 40 1 0 3 41 1 0 4 5 1 0 4 9 1 0 4 6 1 0 6 7 1 0 6 42 1 0 6 43 1 0 7 13 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 44 1 0 11 18 1 0 11 12 1 0 12 13 2 0 12 14 1 0 13 45 1 0 14 15 2 0 14 46 1 0 15 16 1 0 15 47 1 0 16 17 2 0 16 18 1 0 19 20 1 0 20 21 1 0 20 30 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 35 1 0 24 25 1 0 24 26 1 0 24 34 1 0 26 27 1 0 26 28 1 0 26 33 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 31 48 1 0 31 49 1 0 32 50 1 0 33 51 1 0 34 52 1 0 35 53 1 0 M END > Phyto_00673 > Nodakenin $$$$ Phyto_00674 SciTegic07211614013D 71 76 0 0 0 0 999 V2000 2.2975 -3.6057 -2.3348 C 0 0 2.2656 -3.0254 -0.9444 C 0 0 2.0684 -3.7448 0.0061 O 0 0 2.4564 -1.7093 -0.7619 O 0 0 2.4122 -1.2187 0.6085 C 0 0 1 0 0 0 1.6540 -1.8311 1.1216 H 0 0 3.7447 -1.4804 1.2990 C 0 0 4.8335 -0.6671 0.7617 C 0 0 5.9260 -1.2213 0.6767 O 0 0 4.7806 0.5923 0.3665 O 0 0 3.9857 1.0966 -0.6899 C 0 0 2.4872 1.1119 -0.4425 C 0 0 1 0 0 0 2.0827 0.6726 -1.3885 H 0 0 1.9163 0.1891 0.5986 C 0 0 1 0 0 0 0.4053 0.2352 0.6557 C 0 0 1 0 0 0 0.1425 -0.2544 -0.3236 H 0 0 -0.2752 -0.6214 1.7030 C 0 0 -1.6943 -0.9809 1.2472 C 0 0 -2.3135 0.0156 0.2919 C 0 0 1 0 0 0 -3.8347 0.0572 0.4639 C 0 0 1 0 0 0 -4.0526 0.3607 1.4836 H 0 0 -4.4637 0.9610 -0.4603 O 0 0 -3.9391 2.1487 -0.7620 C 0 0 -4.5167 2.9011 -1.5125 O 0 0 -2.6075 2.5547 -0.1561 C 0 0 2 0 0 0 -2.1238 3.4310 -0.5795 H 0 0 -1.7626 1.4268 0.4279 C 0 0 2 0 0 0 -0.2531 1.6041 0.6171 C 0 0 2 0 0 0 0.3728 2.3902 -0.5049 C 0 0 -0.2657 2.8925 -1.3890 O 0 0 1.8929 2.5107 -0.4592 C 0 0 -0.0935 2.4078 1.9184 C 0 0 -2.5318 2.3266 1.2604 O 0 0 -4.3751 -1.3298 0.2278 C 0 0 -4.6390 -1.8952 -0.9638 C 0 0 -5.1049 -3.1367 -0.7506 O 0 0 -5.1400 -3.3812 0.5695 C 0 0 -4.7011 -2.2865 1.2164 C 0 0 -2.1081 -0.4702 -1.1462 C 0 0 2.3922 0.7385 1.9265 C 0 0 4.4867 2.5257 -0.9754 C 0 0 4.2612 0.2787 -1.9644 C 0 0 2.4863 -2.8107 -3.0561 H 0 0 3.0904 -4.3508 -2.3994 H 0 0 1.3387 -4.0755 -2.5545 H 0 0 3.6757 -1.3707 2.3808 H 0 0 4.0134 -2.5452 1.1340 H 0 0 -0.3375 -0.0915 2.6561 H 0 0 0.2717 -1.5456 1.8753 H 0 0 -2.3250 -1.0693 2.1399 H 0 0 -1.6583 -1.9693 0.7706 H 0 0 2.1943 3.0874 0.4074 H 0 0 2.1679 3.0444 -1.3790 H 0 0 0.9228 2.7964 1.9830 H 0 0 -0.8006 3.2373 1.9221 H 0 0 -0.2896 1.7594 2.7723 H 0 0 -4.4995 -1.4299 -1.9284 H 0 0 -5.4673 -4.3001 1.0331 H 0 0 -4.6107 -2.1637 2.2856 H 0 0 -2.7019 0.1422 -1.8249 H 0 0 -1.0539 -0.3877 -1.4106 H 0 0 -2.4225 -1.5108 -1.2266 H 0 0 1.8828 0.2190 2.7382 H 0 0 3.4679 0.5881 2.0174 H 0 0 2.1684 1.8040 1.9800 H 0 0 5.5378 2.4918 -1.2622 H 0 0 3.9026 2.9603 -1.7866 H 0 0 4.3742 3.1360 -0.0793 H 0 0 4.0120 -0.7673 -1.7859 H 0 0 3.6512 0.6632 -2.7818 H 0 0 5.3157 0.3610 -2.2281 H 0 0 1 2 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 14 1 0 5 7 1 0 7 8 1 0 7 46 1 0 7 47 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 41 1 0 11 42 1 0 12 13 1 0 12 31 1 0 12 14 1 0 14 15 1 0 14 40 1 0 15 16 1 0 15 28 1 0 15 17 1 0 17 18 1 0 17 48 1 0 17 49 1 0 18 19 1 0 18 50 1 0 18 51 1 0 19 27 1 0 19 20 1 0 19 39 1 0 20 21 1 0 20 22 1 0 20 34 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 33 1 0 25 27 1 0 27 28 1 0 27 33 1 0 28 29 1 0 28 32 1 0 29 30 2 0 29 31 1 0 31 52 1 0 31 53 1 0 32 54 1 0 32 55 1 0 32 56 1 0 34 38 1 0 34 35 2 0 35 36 1 0 35 57 1 0 36 37 1 0 37 38 2 0 37 58 1 0 38 59 1 0 39 60 1 0 39 61 1 0 39 62 1 0 40 63 1 0 40 64 1 0 40 65 1 0 41 66 1 0 41 67 1 0 41 68 1 0 42 69 1 0 42 70 1 0 42 71 1 0 M END > Phyto_00674 > Nomilin $$$$ Phyto_00675 SciTegic07211614013D 59 58 0 0 0 0 999 V2000 -11.2432 -0.4153 -0.0002 C 0 0 -9.9939 0.4681 0.0002 C 0 0 -8.7447 -0.4153 -0.0002 C 0 0 -7.4954 0.4681 0.0002 C 0 0 -6.2462 -0.4153 -0.0002 C 0 0 -4.9970 0.4681 0.0002 C 0 0 -3.7477 -0.4153 -0.0002 C 0 0 -2.4985 0.4681 0.0002 C 0 0 -1.2492 -0.4153 -0.0002 C 0 0 0.0000 0.4681 0.0002 C 0 0 1.2492 -0.4153 -0.0002 C 0 0 2.4985 0.4681 0.0002 C 0 0 3.7477 -0.4153 -0.0002 C 0 0 4.9970 0.4681 0.0002 C 0 0 6.2462 -0.4153 -0.0002 C 0 0 7.4954 0.4681 0.0002 C 0 0 8.7447 -0.4153 -0.0002 C 0 0 9.9939 0.4681 0.0002 C 0 0 11.2432 -0.4153 -0.0002 C 0 0 -12.1331 0.2140 0.0001 H 0 0 -11.2432 -1.0441 -0.8905 H 0 0 -11.2432 -1.0451 0.8894 H 0 0 -9.9939 1.0969 0.8906 H 0 0 -9.9939 1.0978 -0.8894 H 0 0 -8.7447 -1.0441 -0.8905 H 0 0 -8.7447 -1.0451 0.8894 H 0 0 -7.4954 1.0978 -0.8894 H 0 0 -7.4954 1.0969 0.8906 H 0 0 -6.2462 -1.0451 0.8894 H 0 0 -6.2462 -1.0441 -0.8905 H 0 0 -4.9970 1.0978 -0.8894 H 0 0 -4.9970 1.0969 0.8906 H 0 0 -3.7477 -1.0451 0.8894 H 0 0 -3.7477 -1.0441 -0.8905 H 0 0 -2.4985 1.0978 -0.8894 H 0 0 -2.4985 1.0969 0.8906 H 0 0 -1.2492 -1.0451 0.8894 H 0 0 -1.2492 -1.0441 -0.8905 H 0 0 0.0000 1.0978 -0.8894 H 0 0 0.0000 1.0969 0.8906 H 0 0 1.2492 -1.0451 0.8894 H 0 0 1.2492 -1.0441 -0.8905 H 0 0 2.4985 1.0978 -0.8894 H 0 0 2.4985 1.0969 0.8906 H 0 0 3.7477 -1.0451 0.8894 H 0 0 3.7477 -1.0441 -0.8905 H 0 0 4.9970 1.0978 -0.8894 H 0 0 4.9970 1.0969 0.8906 H 0 0 6.2462 -1.0451 0.8894 H 0 0 6.2462 -1.0441 -0.8905 H 0 0 7.4954 1.0978 -0.8894 H 0 0 7.4954 1.0969 0.8906 H 0 0 8.7447 -1.0451 0.8894 H 0 0 8.7447 -1.0441 -0.8905 H 0 0 9.9939 1.0978 -0.8894 H 0 0 9.9939 1.0969 0.8906 H 0 0 11.2432 -1.0451 0.8894 H 0 0 11.2432 -1.0441 -0.8905 H 0 0 12.1331 0.2140 0.0001 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 25 1 0 3 26 1 0 4 5 1 0 4 27 1 0 4 28 1 0 5 6 1 0 5 29 1 0 5 30 1 0 6 7 1 0 6 31 1 0 6 32 1 0 7 8 1 0 7 33 1 0 7 34 1 0 8 9 1 0 8 35 1 0 8 36 1 0 9 10 1 0 9 37 1 0 9 38 1 0 10 11 1 0 10 39 1 0 10 40 1 0 11 12 1 0 11 41 1 0 11 42 1 0 12 13 1 0 12 43 1 0 12 44 1 0 13 14 1 0 13 45 1 0 13 46 1 0 14 15 1 0 14 47 1 0 14 48 1 0 15 16 1 0 15 49 1 0 15 50 1 0 16 17 1 0 16 51 1 0 16 52 1 0 17 18 1 0 17 53 1 0 17 54 1 0 18 19 1 0 18 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 19 59 1 0 M END > Phyto_00675 > Nonadecane $$$$ Phyto_00676 SciTegic07211614013D 48 48 0 0 0 0 999 V2000 7.9700 1.2072 -0.7312 C 0 0 7.8587 0.0174 0.2243 C 0 0 8.9816 0.0890 1.2611 C 0 0 6.5046 0.0593 0.9354 C 0 0 5.3847 -0.1375 -0.0883 C 0 0 4.0306 -0.0955 0.6228 C 0 0 2.9107 -0.2923 -0.4009 C 0 0 1.5566 -0.2504 0.3101 C 0 0 0.4535 -0.4442 -0.6982 C 0 0 0.7238 -0.6005 -1.8701 O 0 0 -0.8333 -0.4438 -0.2976 N 0 0 -1.9054 -0.6383 -1.2769 C 0 0 -3.2389 -0.6024 -0.5757 C 0 0 -3.9074 0.5983 -0.4262 C 0 0 -5.1336 0.6330 0.2182 C 0 0 -5.6892 -0.5426 0.7137 C 0 0 -5.0139 -1.7428 0.5605 C 0 0 -3.7935 -1.7713 -0.0884 C 0 0 -6.8922 -0.5136 1.3474 O 0 0 -5.7923 1.8135 0.3665 O 0 0 -5.1617 2.9798 -0.1666 C 0 0 7.8847 2.1357 -0.1667 H 0 0 8.9347 1.1773 -1.2377 H 0 0 7.1701 1.1561 -1.4698 H 0 0 7.9440 -0.9112 -0.3401 H 0 0 8.9023 -0.7586 1.9418 H 0 0 9.9463 0.0592 0.7545 H 0 0 8.8962 1.0176 1.8255 H 0 0 6.3821 1.0245 1.4269 H 0 0 6.4603 -0.7357 1.6797 H 0 0 5.5072 -1.1026 -0.5799 H 0 0 5.4290 0.6576 -0.8326 H 0 0 3.9081 0.8696 1.1143 H 0 0 3.9863 -0.8906 1.3671 H 0 0 3.0332 -1.2574 -0.8925 H 0 0 2.9550 0.5028 -1.1453 H 0 0 1.4341 0.7148 0.8017 H 0 0 1.5123 -1.0454 1.0545 H 0 0 -1.0495 -0.3188 0.6397 H 0 0 -1.8653 0.1562 -2.0221 H 0 0 -1.7787 -1.6034 -1.7675 H 0 0 -3.4741 1.5093 -0.8120 H 0 0 -5.4429 -2.6566 0.9442 H 0 0 -3.2703 -2.7080 -0.2111 H 0 0 -7.6496 -0.6368 0.7591 H 0 0 -4.1941 3.1218 0.3147 H 0 0 -5.0189 2.8569 -1.2402 H 0 0 -5.7911 3.8501 0.0190 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 4 1 0 2 25 1 0 3 26 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 37 1 0 8 38 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 40 1 0 12 41 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 42 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 19 1 0 17 18 2 0 17 43 1 0 18 44 1 0 19 45 1 0 20 21 1 0 21 46 1 0 21 47 1 0 21 48 1 0 M END > Phyto_00676 > Nordihydrocapsaicin $$$$ Phyto_00677 SciTegic07211614013D 44 45 0 0 0 0 999 V2000 0.9723 -1.7032 -0.7764 C 0 0 0.7433 -0.3217 -0.1603 C 0 0 1.6278 -0.1625 1.0780 C 0 0 3.0771 -0.1799 0.6656 C 0 0 3.7161 1.0023 0.3413 C 0 0 5.0489 0.9881 -0.0376 C 0 0 5.7412 -0.2178 -0.0907 C 0 0 5.0947 -1.3992 0.2356 C 0 0 3.7634 -1.3787 0.6073 C 0 0 7.0492 -0.2369 -0.4624 O 0 0 5.6791 2.1503 -0.3565 O 0 0 -0.7263 -0.1794 0.2410 C 0 0 -0.9553 1.2022 0.8572 C 0 0 -1.6108 -0.3385 -0.9972 C 0 0 -3.0602 -0.3212 -0.5848 C 0 0 -3.7478 0.8769 -0.5317 C 0 0 -5.0806 0.8946 -0.1531 C 0 0 -5.7239 -0.2955 0.1728 C 0 0 -5.0289 -1.4929 0.1175 C 0 0 -3.7008 -1.5041 -0.2660 C 0 0 -7.0318 -0.2833 0.5454 O 0 0 -5.7584 2.0724 -0.0999 O 0 0 0.7186 -2.4728 -0.0474 H 0 0 0.3421 -1.8166 -1.6586 H 0 0 2.0192 -1.8046 -1.0623 H 0 0 0.9970 0.4479 -0.8893 H 0 0 1.4367 -0.9837 1.7689 H 0 0 1.4006 0.7845 1.5675 H 0 0 3.1765 1.9369 0.3830 H 0 0 5.6297 -2.3365 0.1953 H 0 0 3.2593 -2.3007 0.8568 H 0 0 7.1862 -0.3435 -1.4137 H 0 0 5.6206 2.3854 -1.2927 H 0 0 -0.9800 -0.9490 0.9701 H 0 0 -0.7016 1.9717 0.1282 H 0 0 -2.0022 1.3035 1.1431 H 0 0 -0.3252 1.3155 1.7394 H 0 0 -1.4198 0.4826 -1.6881 H 0 0 -1.3836 -1.2856 -1.4867 H 0 0 -3.2463 1.7991 -0.7855 H 0 0 -5.5259 -2.4179 0.3699 H 0 0 -3.1613 -2.4386 -0.3127 H 0 0 -7.6514 -0.3804 -0.1907 H 0 0 -6.1954 2.3125 -0.9284 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 12 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 29 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 10 1 0 8 9 2 0 8 30 1 0 9 31 1 0 10 32 1 0 11 33 1 0 12 13 1 0 12 14 1 0 12 34 1 0 13 35 1 0 13 36 1 0 13 37 1 0 14 15 1 0 14 38 1 0 14 39 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 40 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 41 1 0 20 42 1 0 21 43 1 0 22 44 1 0 M END > Phyto_00677 > Nordihydroguaiaretic acid $$$$ Phyto_00678 SciTegic07211614013D 42 45 0 0 0 0 999 V2000 4.0780 3.2975 0.2141 C 0 0 2.6677 3.0680 0.2370 O 0 0 2.2498 1.7795 0.1155 C 0 0 0.8921 1.4826 0.1296 C 0 0 0.4803 0.1551 0.0143 C 0 0 1.4217 -0.8667 -0.1238 C 0 0 0.9477 -2.2900 -0.2625 C 0 0 2 0 0 0 0.7097 -2.4856 -1.3081 H 0 0 -0.2918 -2.5381 0.5940 C 0 0 -1.3439 -1.4975 0.3213 C 0 0 -2.6817 -1.8349 0.3411 C 0 0 -3.6458 -0.8645 0.1124 C 0 0 -3.2686 0.4527 -0.1358 C 0 0 -1.9278 0.7963 -0.1532 C 0 0 -0.9622 -0.1821 0.0649 C 0 0 -4.2171 1.4021 -0.3557 O 0 0 -3.7582 2.7325 -0.6037 C 0 0 -4.9631 -1.2015 0.1249 O 0 0 2.0166 -3.2007 0.1728 N 0 0 3.2349 -2.9854 -0.6100 C 0 0 3.8241 -1.6142 -0.3244 C 0 0 2.7657 -0.5620 -0.1504 C 0 0 3.1747 0.7602 -0.0229 C 0 0 -0.0263 2.4773 0.2541 O 0 0 4.5472 2.7586 1.0372 H 0 0 4.4882 2.9445 -0.7320 H 0 0 4.2742 4.3645 0.3197 H 0 0 -0.0139 -2.5001 1.6473 H 0 0 -0.6946 -3.5246 0.3644 H 0 0 -2.9782 -2.8551 0.5352 H 0 0 -1.6321 1.8182 -0.3393 H 0 0 -3.1258 2.7391 -1.4915 H 0 0 -4.6141 3.3884 -0.7624 H 0 0 -3.1845 3.0847 0.2536 H 0 0 -5.3792 -1.1296 0.9948 H 0 0 1.7167 -4.1626 0.1178 H 0 0 3.9667 -3.7510 -0.3524 H 0 0 2.9973 -3.0599 -1.6712 H 0 0 4.4208 -1.6688 0.5861 H 0 0 4.4713 -1.3283 -1.1536 H 0 0 4.2288 0.9950 -0.0321 H 0 0 -0.2646 2.6803 1.1690 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 23 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 15 1 0 5 6 2 0 6 22 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 19 1 0 9 10 1 0 9 28 1 0 9 29 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 30 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 16 1 0 14 15 2 0 14 31 1 0 16 17 1 0 17 32 1 0 17 33 1 0 17 34 1 0 18 35 1 0 19 20 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 22 1 0 21 39 1 0 21 40 1 0 22 23 2 0 23 41 1 0 24 42 1 0 M END > Phyto_00678 > Norisoboldine $$$$ Phyto_00679 SciTegic07211614013D 49 51 0 0 0 0 999 V2000 -5.7916 1.9201 1.4494 C 0 0 -6.2387 0.8212 0.6528 O 0 0 -5.2990 -0.0810 0.2623 C 0 0 -5.6640 -1.1758 -0.5152 C 0 0 -4.7019 -2.0891 -0.9154 C 0 0 -3.3827 -1.9116 -0.5421 C 0 0 -3.0199 -0.8236 0.2300 C 0 0 -3.9750 0.0911 0.6329 C 0 0 -1.5804 -0.6348 0.6340 C 0 0 -0.8585 0.1998 -0.4257 C 0 0 1 0 0 0 -0.9764 -0.2475 -1.4127 H 0 0 -1.3758 1.6542 -0.4205 C 0 0 -0.1787 2.4831 -0.5196 O 0 0 0.8285 1.8519 0.1111 C 0 0 1.7292 2.3825 0.7170 O 0 0 0.6370 0.3560 -0.0722 C 0 0 2 0 0 0 1.5123 -0.1609 -1.2157 C 0 0 2.9650 0.0013 -0.8491 C 0 0 3.6277 -1.0169 -0.1893 C 0 0 4.9634 -0.8693 0.1485 C 0 0 5.6349 0.3049 -0.1781 C 0 0 4.9648 1.3215 -0.8395 C 0 0 3.6337 1.1656 -1.1786 C 0 0 6.9459 0.4542 0.1509 O 0 0 5.6168 -1.8701 0.7972 O 0 0 4.8645 -3.0468 1.0998 C 0 0 0.9376 -0.3384 1.1400 O 0 0 -6.9621 -1.3488 -0.8819 O 0 0 -6.6388 2.5619 1.6912 H 0 0 -5.3464 1.5437 2.3704 H 0 0 -5.0487 2.4927 0.8943 H 0 0 -4.9825 -2.9395 -1.5191 H 0 0 -2.6337 -2.6241 -0.8546 H 0 0 -3.6891 0.9400 1.2363 H 0 0 -1.5370 -0.1199 1.5937 H 0 0 -1.0971 -1.6079 0.7215 H 0 0 -2.0280 1.8272 -1.2765 H 0 0 -1.9057 1.8642 0.5086 H 0 0 1.2971 -1.2151 -1.3900 H 0 0 1.3004 0.4077 -2.1211 H 0 0 3.1043 -1.9274 0.0627 H 0 0 5.4836 2.2339 -1.0941 H 0 0 3.1138 1.9568 -1.6983 H 0 0 7.5598 0.1474 -0.5304 H 0 0 4.4949 -3.4896 0.1749 H 0 0 5.5030 -3.7636 1.6161 H 0 0 4.0215 -2.7846 1.7393 H 0 0 1.8638 -0.2745 1.4106 H 0 0 -7.1935 -0.9266 -1.7205 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 28 1 0 5 6 2 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 2 0 7 9 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 16 1 0 10 12 1 0 12 13 1 0 12 37 1 0 12 38 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 27 1 0 17 18 1 0 17 39 1 0 17 40 1 0 18 23 1 0 18 19 2 0 19 20 1 0 19 41 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 24 1 0 22 23 2 0 22 42 1 0 23 43 1 0 24 44 1 0 25 26 1 0 26 45 1 0 26 46 1 0 26 47 1 0 27 48 1 0 28 49 1 0 M END > Phyto_00679 > (-)-Nortrachelogenin $$$$ Phyto_00680 SciTegic07211614013D 48 50 0 0 0 0 999 V2000 -7.0846 0.3351 -1.6379 C 0 0 -7.2302 0.3440 -0.1380 C 0 0 -6.1704 0.4659 0.6223 C 0 0 -4.7958 0.4648 0.0046 C 0 0 -3.9299 -0.5947 0.6890 C 0 0 -2.5968 -0.6812 -0.0084 C 0 0 -1.5740 -0.0010 0.4470 C 0 0 -0.2132 -0.1794 -0.1754 C 0 0 0.7702 -0.2960 0.8548 O 0 0 2.0574 -0.4630 0.4613 C 0 0 2.8828 0.6478 0.2456 C 0 0 2.3765 2.0067 0.4393 C 0 0 3.2230 3.0460 0.2146 C 0 0 4.5481 2.7953 -0.1934 C 0 0 5.2939 3.7367 -0.3961 O 0 0 5.0090 1.5473 -0.3700 O 0 0 4.2213 0.4672 -0.1643 C 0 0 4.7210 -0.8075 -0.3539 C 0 0 3.9104 -1.9164 -0.1427 C 0 0 2.5754 -1.7428 0.2659 C 0 0 2.0231 -3.0985 0.3916 C 0 0 3.0151 -3.9366 0.0665 C 0 0 4.1248 -3.2438 -0.2477 O 0 0 -2.4403 -1.5501 -1.2297 C 0 0 -4.1968 1.7512 0.1732 O 0 0 -8.5951 0.2128 0.4874 C 0 0 -6.8605 -0.6769 -1.9752 H 0 0 -8.0146 0.6729 -2.0952 H 0 0 -6.2735 1.0028 -1.9282 H 0 0 -6.2817 0.5671 1.6918 H 0 0 -4.8754 0.2376 -1.0585 H 0 0 -4.4303 -1.5617 0.6375 H 0 0 -3.7768 -0.3200 1.7327 H 0 0 -1.7060 0.6876 1.2685 H 0 0 0.0162 0.6834 -0.8008 H 0 0 -0.2085 -1.0822 -0.7861 H 0 0 1.3573 2.1793 0.7522 H 0 0 2.8807 4.0616 0.3481 H 0 0 5.7456 -0.9423 -0.6676 H 0 0 1.0191 -3.3652 0.6868 H 0 0 2.9360 -5.0136 0.0577 H 0 0 -2.0498 -2.5241 -0.9349 H 0 0 -3.4097 -1.6779 -1.7113 H 0 0 -1.7482 -1.0767 -1.9261 H 0 0 -4.0278 1.9885 1.0953 H 0 0 -9.0299 1.2032 0.6218 H 0 0 -9.2373 -0.3807 -0.1633 H 0 0 -8.5052 -0.2791 1.4559 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 25 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 2 0 6 24 1 0 7 8 1 0 7 34 1 0 8 9 1 0 8 35 1 0 8 36 1 0 9 10 1 0 10 20 1 0 10 11 2 0 11 17 1 0 11 12 1 0 12 13 2 0 12 37 1 0 13 14 1 0 13 38 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 39 1 0 19 23 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 40 1 0 22 23 1 0 22 41 1 0 24 42 1 0 24 43 1 0 24 44 1 0 25 45 1 0 26 46 1 0 26 47 1 0 26 48 1 0 M END > Phyto_00680 > Notopterol $$$$ Phyto_00681 SciTegic07211614013D 43 46 0 0 0 0 999 V2000 2.3920 -3.7321 0.3519 C 0 0 1.1094 -3.0160 0.3518 N 0 0 0.0859 -3.7731 -0.3713 C 0 0 -1.2886 -3.1614 -0.1584 C 0 0 -1.2489 -1.6597 -0.1287 C 0 0 -2.4584 -0.9762 -0.0849 C 0 0 -2.4925 0.4064 -0.0773 C 0 0 -1.3038 1.1260 -0.1098 C 0 0 -0.0891 0.4432 -0.1352 C 0 0 -0.0653 -0.9538 -0.1520 C 0 0 1.2595 -1.6680 -0.2157 C 0 0 1 0 0 0 1.5732 -1.7459 -1.2567 H 0 0 2.3231 -0.9130 0.5790 C 0 0 2.3715 0.5303 0.1581 C 0 0 3.5719 1.2079 0.1129 C 0 0 3.5971 2.5498 -0.2250 C 0 0 2.4221 3.2195 -0.5145 C 0 0 1.2157 2.5474 -0.4818 C 0 0 1.1887 1.1936 -0.1663 C 0 0 -1.3258 2.4852 -0.1163 O 0 0 -1.3054 3.1405 1.1534 C 0 0 -3.6849 1.0595 -0.0386 O 0 0 -4.8649 0.2542 -0.0072 C 0 0 2.6917 -3.9409 -0.6751 H 0 0 3.1516 -3.1169 0.8341 H 0 0 2.2844 -4.6700 0.8968 H 0 0 0.0800 -4.8020 -0.0117 H 0 0 0.3203 -3.7666 -1.4358 H 0 0 -1.9462 -3.4812 -0.9667 H 0 0 -1.6931 -3.5226 0.7871 H 0 0 -3.3839 -1.5322 -0.0567 H 0 0 3.2962 -1.3716 0.4032 H 0 0 2.0855 -0.9700 1.6412 H 0 0 4.4924 0.6914 0.3416 H 0 0 4.5391 3.0766 -0.2631 H 0 0 2.4478 4.2693 -0.7668 H 0 0 0.2970 3.0715 -0.7002 H 0 0 -2.1768 2.8362 1.7333 H 0 0 -0.3976 2.8648 1.6900 H 0 0 -1.3264 4.2202 1.0054 H 0 0 -5.7437 0.8984 0.0221 H 0 0 -4.9021 -0.3708 -0.8995 H 0 0 -4.8490 -0.3792 0.8797 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 31 1 0 7 8 2 0 7 22 1 0 8 9 1 0 8 20 1 0 9 19 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 32 1 0 13 33 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 34 1 0 16 17 2 0 16 35 1 0 17 18 1 0 17 36 1 0 18 19 2 0 18 37 1 0 20 21 1 0 21 38 1 0 21 39 1 0 21 40 1 0 22 23 1 0 23 41 1 0 23 42 1 0 23 43 1 0 M END > Phyto_00681 > Nuciferine $$$$ Phyto_00682 SciTegic07211614013D 63 68 0 0 0 0 999 V2000 -1.8888 0.3847 1.3275 C 0 0 -2.0223 0.1719 -0.1828 C 0 0 1 0 0 0 -1.5295 1.4060 -0.9038 C 0 0 -0.0437 1.3837 -1.2652 C 0 0 0.7024 0.3573 -0.4372 C 0 0 2 0 0 0 0.4145 0.5420 0.6228 H 0 0 2.2192 0.5580 -0.4034 C 0 0 1 0 0 0 2.4248 1.9733 0.0610 C 0 0 3.5236 2.5928 0.3157 C 0 0 4.8311 1.9204 0.3629 C 0 0 5.7764 2.3066 -0.2752 O 0 0 4.8803 0.8563 1.1792 O 0 0 4.3380 -0.4068 0.7747 C 0 0 2.8654 -0.4694 0.5000 C 0 0 2 0 0 0 2.3766 -0.3199 1.4938 H 0 0 2.4700 -1.8966 0.0843 C 0 0 0.9534 -2.0003 0.1265 C 0 0 0.4018 -2.7877 0.8456 O 0 0 0.2199 -1.0416 -0.7835 C 0 0 1 0 0 0 -1.2963 -1.1070 -0.5760 C 0 0 1 0 0 0 -1.9885 -2.4202 -0.2321 C 0 0 2 0 0 0 -1.4025 -3.2982 0.0230 H 0 0 -1.9533 -1.9191 -1.5782 O 0 0 -3.3582 -2.3035 0.4158 C 0 0 -3.8283 -3.2460 1.0096 O 0 0 -4.0334 -1.1577 0.3232 O 0 0 -3.5238 -0.0280 -0.4070 C 0 0 1 0 0 0 -3.6904 -0.1695 -1.4711 H 0 0 -4.2431 1.2139 0.0525 C 0 0 -4.5576 1.5354 1.3202 C 0 0 -5.1912 2.7196 1.3130 O 0 0 -5.2967 3.1633 0.0498 C 0 0 -4.7224 2.2618 -0.7668 C 0 0 0.4840 -1.4364 -2.2476 C 0 0 4.6181 -1.3348 1.9834 C 0 0 5.1663 -0.9524 -0.3831 C 0 0 2.7928 0.5042 -1.8151 C 0 0 -0.8375 0.3317 1.6104 H 0 0 -2.2875 1.3638 1.5931 H 0 0 -2.4464 -0.3897 1.8542 H 0 0 -1.7135 2.2902 -0.2773 H 0 0 -2.1066 1.5389 -1.8295 H 0 0 0.3701 2.3808 -1.0904 H 0 0 0.0601 1.1694 -2.3302 H 0 0 1.5382 2.5582 0.1411 H 0 0 3.4924 3.6425 0.4998 H 0 0 2.8683 -2.6355 0.7732 H 0 0 2.8126 -2.1152 -0.9211 H 0 0 -4.3361 0.9429 2.1956 H 0 0 -5.7637 4.0872 -0.2581 H 0 0 -4.6433 2.3258 -1.8419 H 0 0 0.0856 -0.6670 -2.9090 H 0 0 1.5574 -1.5346 -2.4095 H 0 0 -0.0041 -2.3874 -2.4612 H 0 0 4.3169 -2.3530 1.7372 H 0 0 5.6829 -1.3171 2.2159 H 0 0 4.0517 -0.9871 2.8473 H 0 0 5.0394 -0.3106 -1.2549 H 0 0 6.2183 -0.9747 -0.0984 H 0 0 4.8336 -1.9621 -0.6237 H 0 0 2.8283 -0.5313 -2.1536 H 0 0 2.1601 1.0845 -2.4867 H 0 0 3.8000 0.9209 -1.8142 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 20 1 0 2 27 1 0 2 3 1 0 3 4 1 0 3 41 1 0 3 42 1 0 4 5 1 0 4 43 1 0 4 44 1 0 5 6 1 0 5 19 1 0 5 7 1 0 7 14 1 0 7 8 1 0 7 37 1 0 8 9 2 0 8 45 1 0 9 10 1 0 9 46 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 35 1 0 13 36 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 47 1 0 16 48 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 34 1 0 20 23 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 33 1 0 29 30 2 0 30 31 1 0 30 49 1 0 31 32 1 0 32 33 2 0 32 50 1 0 33 51 1 0 34 52 1 0 34 53 1 0 34 54 1 0 35 55 1 0 35 56 1 0 35 57 1 0 36 58 1 0 36 59 1 0 36 60 1 0 37 61 1 0 37 62 1 0 37 63 1 0 M END > Phyto_00682 > Obacunone $$$$ Phyto_00683 SciTegic07211614013D 87 86 0 0 0 0 999 V2000 17.5701 -0.4187 -0.0046 C 0 0 16.3204 0.4640 0.0051 C 0 0 15.0716 -0.4199 -0.0046 C 0 0 13.8219 0.4628 0.0051 C 0 0 12.5731 -0.4212 -0.0046 C 0 0 11.3234 0.4615 0.0051 C 0 0 10.0746 -0.4224 -0.0046 C 0 0 8.8249 0.4603 0.0050 C 0 0 7.5761 -0.4237 -0.0046 C 0 0 6.3265 0.4590 0.0050 C 0 0 5.0777 -0.4249 -0.0047 C 0 0 3.8280 0.4578 0.0050 C 0 0 2.5792 -0.4262 -0.0047 C 0 0 1.3295 0.4565 0.0050 C 0 0 0.0807 -0.4274 -0.0047 C 0 0 -1.1690 0.4553 0.0050 C 0 0 -2.4178 -0.4287 -0.0047 C 0 0 -3.6675 0.4540 0.0050 C 0 0 -4.9163 -0.4299 -0.0047 C 0 0 -6.1659 0.4528 0.0050 C 0 0 -7.4147 -0.4312 -0.0047 C 0 0 -8.6644 0.4515 0.0049 C 0 0 -9.9132 -0.4324 -0.0047 C 0 0 -11.1629 0.4503 0.0049 C 0 0 -12.4117 -0.4337 -0.0048 C 0 0 -13.6614 0.4490 0.0049 C 0 0 -14.9102 -0.4349 -0.0048 C 0 0 -16.1598 0.4478 0.0049 C 0 0 -17.3262 -0.3778 -0.0041 O 0 0 17.5704 -1.0577 0.8784 H 0 0 17.5704 -1.0382 -0.9014 H 0 0 18.4597 0.2111 0.0023 H 0 0 16.3201 1.1030 -0.8780 H 0 0 16.3201 1.0835 0.9019 H 0 0 15.0719 -1.0589 0.8784 H 0 0 15.0719 -1.0394 -0.9014 H 0 0 13.8216 1.1018 -0.8780 H 0 0 13.8216 1.0823 0.9019 H 0 0 12.5734 -1.0602 0.8784 H 0 0 12.5734 -1.0407 -0.9014 H 0 0 11.3231 1.1005 -0.8780 H 0 0 11.3231 1.0810 0.9019 H 0 0 10.0749 -1.0614 0.8784 H 0 0 10.0749 -1.0419 -0.9014 H 0 0 8.8246 1.0993 -0.8780 H 0 0 8.8246 1.0798 0.9019 H 0 0 7.5765 -1.0627 0.8784 H 0 0 7.5765 -1.0432 -0.9015 H 0 0 6.3261 1.0980 -0.8780 H 0 0 6.3261 1.0785 0.9018 H 0 0 5.0780 -1.0639 0.8784 H 0 0 5.0780 -1.0444 -0.9015 H 0 0 3.8277 1.0968 -0.8780 H 0 0 3.8277 1.0773 0.9018 H 0 0 2.5795 -1.0652 0.8784 H 0 0 2.5795 -1.0457 -0.9015 H 0 0 1.3292 1.0955 -0.8780 H 0 0 1.3292 1.0760 0.9018 H 0 0 0.0810 -1.0664 0.8784 H 0 0 0.0810 -1.0469 -0.9015 H 0 0 -1.1693 1.0943 -0.8780 H 0 0 -1.1693 1.0748 0.9018 H 0 0 -2.4175 -1.0677 0.8783 H 0 0 -2.4175 -1.0482 -0.9015 H 0 0 -3.6678 1.0930 -0.8781 H 0 0 -3.6678 1.0735 0.9018 H 0 0 -4.9159 -1.0689 0.8783 H 0 0 -4.9159 -1.0494 -0.9015 H 0 0 -6.1662 1.0918 -0.8781 H 0 0 -6.1662 1.0723 0.9018 H 0 0 -7.4144 -1.0702 0.8783 H 0 0 -7.4144 -1.0507 -0.9015 H 0 0 -8.6647 1.0905 -0.8781 H 0 0 -8.6647 1.0710 0.9018 H 0 0 -9.9129 -1.0714 0.8783 H 0 0 -9.9129 -1.0519 -0.9016 H 0 0 -11.1632 1.0893 -0.8781 H 0 0 -11.1632 1.0698 0.9018 H 0 0 -12.4114 -1.0727 0.8783 H 0 0 -12.4114 -1.0532 -0.9016 H 0 0 -13.6617 1.0880 -0.8781 H 0 0 -13.6617 1.0685 0.9017 H 0 0 -14.9099 -1.0739 0.8783 H 0 0 -14.9099 -1.0544 -0.9016 H 0 0 -16.1602 1.0868 -0.8781 H 0 0 -16.1602 1.0673 0.9017 H 0 0 -18.1576 0.1160 0.0013 H 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 3 1 0 2 33 1 0 2 34 1 0 3 4 1 0 3 35 1 0 3 36 1 0 4 5 1 0 4 37 1 0 4 38 1 0 5 6 1 0 5 39 1 0 5 40 1 0 6 7 1 0 6 41 1 0 6 42 1 0 7 8 1 0 7 43 1 0 7 44 1 0 8 9 1 0 8 45 1 0 8 46 1 0 9 10 1 0 9 47 1 0 9 48 1 0 10 11 1 0 10 49 1 0 10 50 1 0 11 12 1 0 11 51 1 0 11 52 1 0 12 13 1 0 12 53 1 0 12 54 1 0 13 14 1 0 13 55 1 0 13 56 1 0 14 15 1 0 14 57 1 0 14 58 1 0 15 16 1 0 15 59 1 0 15 60 1 0 16 17 1 0 16 61 1 0 16 62 1 0 17 18 1 0 17 63 1 0 17 64 1 0 18 19 1 0 18 65 1 0 18 66 1 0 19 20 1 0 19 67 1 0 19 68 1 0 20 21 1 0 20 69 1 0 20 70 1 0 21 22 1 0 21 71 1 0 21 72 1 0 22 23 1 0 22 73 1 0 22 74 1 0 23 24 1 0 23 75 1 0 23 76 1 0 24 25 1 0 24 77 1 0 24 78 1 0 25 26 1 0 25 79 1 0 25 80 1 0 26 27 1 0 26 81 1 0 26 82 1 0 27 28 1 0 27 83 1 0 27 84 1 0 28 29 1 0 28 85 1 0 28 86 1 0 29 87 1 0 M END > Phyto_00683 > 1-Octacosanol $$$$ Phyto_00684 SciTegic07211614013D 25 24 0 0 0 0 999 V2000 4.9584 -0.2637 -0.1317 C 0 0 3.6750 0.5666 -0.0649 C 0 0 2.4647 -0.3682 -0.0167 C 0 0 1.1813 0.4620 0.0501 C 0 0 -0.0289 -0.4728 0.0983 C 0 0 -1.3123 0.3574 0.1650 C 0 0 -2.5226 -0.5774 0.2132 C 0 0 -3.7867 0.2404 0.2790 C 0 0 -4.6583 0.0716 -0.5396 O 0 0 5.0257 -0.9001 0.7507 H 0 0 4.9431 -0.8848 -1.0273 H 0 0 5.8206 0.4023 -0.1660 H 0 0 3.6076 1.2030 -0.9473 H 0 0 3.6902 1.1877 0.8307 H 0 0 2.5321 -1.0046 0.8657 H 0 0 2.4495 -0.9893 -0.9123 H 0 0 1.1140 1.0984 -0.8323 H 0 0 1.1966 1.0831 0.9457 H 0 0 0.0384 -1.1092 0.9806 H 0 0 -0.0442 -1.0939 -0.7973 H 0 0 -1.3797 0.9938 -0.7174 H 0 0 -1.2971 0.9785 1.0606 H 0 0 -2.4552 -1.2137 1.0956 H 0 0 -2.5378 -1.1985 -0.6824 H 0 0 -3.9150 0.9743 1.0608 H 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 23 1 0 7 24 1 0 8 9 2 0 8 25 1 0 M END > Phyto_00684 > Octanal $$$$ Phyto_00685 SciTegic07211614013D 25 24 0 0 0 0 999 V2000 -4.6121 0.1798 -0.0024 C 0 0 -3.2698 -0.5543 -0.0017 C 0 0 -2.1301 0.4665 0.0004 C 0 0 -0.7878 -0.2677 0.0011 C 0 0 0.3519 0.7531 0.0032 C 0 0 1.6740 0.0300 0.0038 C 0 0 1.7019 -1.1773 0.0028 O 0 0 2.9614 0.8134 -0.0004 C 0 0 4.1469 -0.1537 -0.0057 C 0 0 -4.6852 0.8042 0.8881 H 0 0 -4.6834 0.8058 -0.8918 H 0 0 -5.4240 -0.5474 -0.0038 H 0 0 -3.1967 -1.1787 -0.8922 H 0 0 -3.1985 -1.1803 0.8878 H 0 0 -2.2032 1.0908 0.8909 H 0 0 -2.2014 1.0925 -0.8891 H 0 0 -0.7147 -0.8921 -0.8894 H 0 0 -0.7165 -0.8937 0.8906 H 0 0 0.2788 1.3775 0.8936 H 0 0 0.2806 1.3791 -0.8863 H 0 0 3.0012 1.4420 -0.8901 H 0 0 3.0080 1.4405 0.8899 H 0 0 4.1071 -0.7822 0.8839 H 0 0 4.1003 -0.7808 -0.8960 H 0 0 5.0780 0.4130 -0.0088 H 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 9 25 1 0 M END > Phyto_00685 > 3-Octanone $$$$ Phyto_00686 SciTegic07211614013D 89 94 0 0 0 0 999 V2000 -6.7539 -2.6841 -1.9782 C 0 0 -6.2848 -1.5233 -1.0988 C 0 0 1 0 0 0 -5.6298 -0.8712 -1.6765 H 0 0 -7.4992 -0.7272 -0.6137 C 0 0 1 0 0 0 -8.1747 -1.3880 -0.0705 H 0 0 -7.0261 0.3961 0.3141 C 0 0 2 0 0 0 -6.3913 1.0857 -0.2424 H 0 0 -6.2294 -0.2123 1.4724 C 0 0 -5.0653 -1.0302 0.9066 C 0 0 1 0 0 0 -4.5208 -1.5019 1.7246 H 0 0 -5.5725 -2.0371 0.0285 O 0 0 -4.1855 -0.1667 0.1838 O 0 0 -2.9486 -0.7774 -0.1893 C 0 0 1 0 0 0 -3.1171 -1.8303 -0.4156 H 0 0 -2.3851 -0.0739 -1.4256 C 0 0 -2.1482 1.4038 -1.1080 C 0 0 -1.1513 1.5237 0.0462 C 0 0 1 0 0 0 -1.7152 0.8208 1.2826 C 0 0 1 0 0 0 -2.6586 1.2870 1.5670 H 0 0 -1.9518 -0.6571 0.9652 C 0 0 -0.7180 0.9419 2.4366 C 0 0 0.6062 0.2875 2.0375 C 0 0 1.1696 0.9875 0.7984 C 0 0 2 0 0 0 1.3100 2.0435 1.0291 H 0 0 0.1726 0.8679 -0.3530 C 0 0 2 0 0 0 0.0054 -0.1838 -0.5856 H 0 0 0.7495 1.5950 -1.5723 C 0 0 2.0189 0.8560 -2.0012 C 0 0 3.0754 0.9435 -0.8972 C 0 0 1 0 0 0 2.5161 0.4118 0.4339 C 0 0 2 0 0 0 2.4671 -1.1098 0.2024 C 0 0 3.7721 -1.3983 -0.5750 C 0 0 1 0 0 0 3.5953 -2.1641 -1.3303 H 0 0 4.1837 -0.0760 -1.2489 C 0 0 2 0 0 0 4.2348 -0.2068 -2.3298 H 0 0 5.5186 0.3811 -0.7195 C 0 0 6.6074 0.6440 -1.4376 C 0 0 7.6932 1.0604 -0.5461 C 0 0 8.8126 1.3674 -0.9063 O 0 0 7.2673 1.0531 0.7309 O 0 0 5.8735 0.6343 0.7270 C 0 0 4.8109 -1.8342 0.3412 O 0 0 4.9242 -3.1553 0.5499 C 0 0 4.1801 -3.9221 -0.0141 O 0 0 5.9796 -3.6821 1.4879 C 0 0 3.4472 0.6962 1.4800 O 0 0 3.6483 2.3543 -0.7471 C 0 0 -0.9136 3.0015 0.3634 C 0 0 -8.1584 1.0989 0.8298 O 0 0 -7.9062 2.4758 1.1175 C 0 0 -8.1818 -0.1640 -1.7358 O 0 0 -7.2981 -2.2921 -2.8375 H 0 0 -5.8892 -3.2508 -2.3235 H 0 0 -7.4086 -3.3363 -1.4003 H 0 0 -5.8419 0.5851 2.1064 H 0 0 -6.8785 -0.8625 2.0590 H 0 0 -1.4419 -0.5401 -1.7106 H 0 0 -3.0957 -0.1595 -2.2478 H 0 0 -3.0915 1.8700 -0.8234 H 0 0 -1.7465 1.9048 -1.9887 H 0 0 -2.3537 -1.1580 1.8459 H 0 0 -1.0085 -1.1232 0.6808 H 0 0 -0.5493 1.9950 2.6620 H 0 0 -1.1197 0.4418 3.3178 H 0 0 0.4380 -0.7660 1.8144 H 0 0 1.3170 0.3758 2.8592 H 0 0 0.0286 1.5679 -2.3894 H 0 0 0.9707 2.6297 -1.3104 H 0 0 2.4054 1.3252 -2.9059 H 0 0 1.7997 -0.1919 -2.2060 H 0 0 2.4609 -1.6427 1.1532 H 0 0 1.5966 -1.3792 -0.3956 H 0 0 6.6796 0.5634 -2.5122 H 0 0 5.2414 1.4224 1.1362 H 0 0 5.7571 -0.2807 1.3078 H 0 0 5.5717 -3.7422 2.4969 H 0 0 6.2922 -4.6744 1.1626 H 0 0 6.8383 -3.0107 1.4826 H 0 0 3.1937 0.3361 2.3409 H 0 0 4.3869 2.3631 0.0545 H 0 0 4.1224 2.6551 -1.6814 H 0 0 2.8438 3.0496 -0.5075 H 0 0 -0.2031 3.0869 1.1856 H 0 0 -0.5119 3.5022 -0.5175 H 0 0 -1.8566 3.4682 0.6482 H 0 0 -7.5984 2.9871 0.2054 H 0 0 -8.8142 2.9382 1.5046 H 0 0 -7.1138 2.5522 1.8620 H 0 0 -8.5095 -0.8198 -2.3664 H 0 0 1 2 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 3 1 0 2 11 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 51 1 0 6 7 1 0 6 8 1 0 6 49 1 0 8 9 1 0 8 55 1 0 8 56 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 13 20 1 0 13 15 1 0 15 16 1 0 15 57 1 0 15 58 1 0 16 17 1 0 16 59 1 0 16 60 1 0 17 25 1 0 17 18 1 0 17 48 1 0 18 19 1 0 18 20 1 0 18 21 1 0 20 61 1 0 20 62 1 0 21 22 1 0 21 63 1 0 21 64 1 0 22 23 1 0 22 65 1 0 22 66 1 0 23 24 1 0 23 30 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 67 1 0 27 68 1 0 28 29 1 0 28 69 1 0 28 70 1 0 29 34 1 0 29 30 1 0 29 47 1 0 30 31 1 0 30 46 1 0 31 32 1 0 31 71 1 0 31 72 1 0 32 33 1 0 32 34 1 0 32 42 1 0 34 35 1 0 34 36 1 0 36 41 1 0 36 37 2 0 37 38 1 0 37 73 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 74 1 0 41 75 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 76 1 0 45 77 1 0 45 78 1 0 46 79 1 0 47 80 1 0 47 81 1 0 47 82 1 0 48 83 1 0 48 84 1 0 48 85 1 0 49 50 1 0 50 86 1 0 50 87 1 0 50 88 1 0 51 89 1 0 M END > Phyto_00686 > Oleandrin $$$$ Phyto_00687 SciTegic07211614013D 81 85 0 0 0 0 999 V2000 3.1292 -0.8714 -1.7048 C 0 0 2.8344 0.2301 -0.6944 C 0 0 2 0 0 0 3.4023 1.5487 -1.2495 C 0 0 4.9198 1.4420 -1.3696 C 0 0 5.5423 1.2385 0.0057 C 0 0 1 0 0 0 5.3466 2.1221 0.6229 H 0 0 4.9778 0.0077 0.7154 C 0 0 3.4687 -0.0392 0.6639 C 0 0 2 0 0 0 3.1059 0.7826 1.3338 H 0 0 2.8896 -1.3273 1.2470 C 0 0 1.4093 -1.0628 1.5637 C 0 0 0.6412 -0.6718 0.3084 C 0 0 2 0 0 0 1.3295 0.4212 -0.4924 C 0 0 2 0 0 0 1.2318 1.3808 0.0610 H 0 0 0.6132 0.6162 -1.8274 C 0 0 -0.8700 0.6929 -1.6147 C 0 0 -1.4874 0.3314 -0.5206 C 0 0 -0.7717 -0.1933 0.6860 C 0 0 1 0 0 0 -1.5398 -1.2879 1.4080 C 0 0 -3.0382 -0.9987 1.4780 C 0 0 -3.6172 -0.7820 0.0851 C 0 0 2 0 0 0 -2.9996 0.4695 -0.5334 C 0 0 1 0 0 0 -3.3304 0.5501 -1.5789 H 0 0 -3.4156 1.7180 0.2329 C 0 0 -4.9370 1.8561 0.2886 C 0 0 -5.5492 0.6043 0.9131 C 0 0 -5.1377 -0.6475 0.1493 C 0 0 -5.5023 2.0866 -1.1114 C 0 0 -5.2878 3.0670 1.1672 C 0 0 -3.2967 -1.9720 -0.7897 C 0 0 -2.6404 -1.8246 -1.7935 O 0 0 -3.7411 -3.1926 -0.4516 O 0 0 -0.6178 0.9766 1.6708 C 0 0 0.4667 -1.9295 -0.5616 C 0 0 5.4065 0.1271 2.1995 C 0 0 5.6308 -1.2589 0.1625 C 0 0 6.9604 1.0891 -0.1324 O 0 0 2.8898 -1.8402 -1.2664 H 0 0 2.5234 -0.7171 -2.5977 H 0 0 4.1853 -0.8451 -1.9732 H 0 0 3.1417 2.3600 -0.5709 H 0 0 2.9686 1.7370 -2.2306 H 0 0 5.3020 2.3834 -1.7918 H 0 0 5.2080 0.6411 -2.0433 H 0 0 3.3934 -1.5772 2.1843 H 0 0 2.9822 -2.1604 0.5648 H 0 0 1.3774 -0.2861 2.3251 H 0 0 0.9799 -1.9785 1.9828 H 0 0 0.9464 1.5614 -2.2763 H 0 0 0.8267 -0.1835 -2.5307 H 0 0 -1.4792 1.0771 -2.4240 H 0 0 -1.1652 -1.3347 2.4495 H 0 0 -1.3827 -2.2753 0.9891 H 0 0 -3.2174 -0.1189 2.0955 H 0 0 -3.5421 -1.8530 1.9439 H 0 0 -2.9937 2.6025 -0.2503 H 0 0 -3.0468 1.6724 1.2596 H 0 0 -5.2243 0.5223 1.9534 H 0 0 -6.6398 0.6942 0.9000 H 0 0 -5.5472 -1.5288 0.6551 H 0 0 -5.5402 -0.6222 -0.8640 H 0 0 -5.0652 2.9907 -1.5354 H 0 0 -5.2603 1.2340 -1.7458 H 0 0 -6.5848 2.1997 -1.0520 H 0 0 -6.3710 3.1768 1.2188 H 0 0 -4.8897 2.9154 2.1705 H 0 0 -4.8515 3.9677 0.7354 H 0 0 -3.5108 -3.9228 -1.0422 H 0 0 0.0199 0.6717 2.5005 H 0 0 -0.1658 1.8259 1.1583 H 0 0 -1.5983 1.2621 2.0519 H 0 0 -0.0263 -1.6597 -1.4956 H 0 0 1.4443 -2.3602 -0.7780 H 0 0 -0.1417 -2.6593 -0.0274 H 0 0 5.0388 -0.7359 2.7545 H 0 0 6.4941 0.1627 2.2618 H 0 0 4.9881 1.0387 2.6262 H 0 0 5.4453 -1.3251 -0.9095 H 0 0 6.7050 -1.2228 0.3438 H 0 0 5.2077 -2.1322 0.6590 H 0 0 7.3930 1.8322 -0.5748 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 8 1 0 2 13 1 0 2 3 1 0 3 4 1 0 3 41 1 0 3 42 1 0 4 5 1 0 4 43 1 0 4 44 1 0 5 6 1 0 5 7 1 0 5 37 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 45 1 0 10 46 1 0 11 12 1 0 11 47 1 0 11 48 1 0 12 18 1 0 12 13 1 0 12 34 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 49 1 0 15 50 1 0 16 17 2 0 16 51 1 0 17 22 1 0 17 18 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 27 1 0 21 22 1 0 21 30 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 56 1 0 24 57 1 0 25 26 1 0 25 28 1 0 25 29 1 0 26 27 1 0 26 58 1 0 26 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 28 63 1 0 28 64 1 0 29 65 1 0 29 66 1 0 29 67 1 0 30 31 2 0 30 32 1 0 32 68 1 0 33 69 1 0 33 70 1 0 33 71 1 0 34 72 1 0 34 73 1 0 34 74 1 0 35 75 1 0 35 76 1 0 35 77 1 0 36 78 1 0 36 79 1 0 36 80 1 0 37 81 1 0 M END > Phyto_00687 > Oleanolic acid $$$$ Phyto_00688 SciTegic07211614013D 52 53 0 0 0 0 999 V2000 -0.0571 -0.5585 -2.9960 C 0 0 1.3218 -0.5118 -2.3896 C 0 0 1.4773 -0.1364 -1.1442 C 0 0 2.8450 -0.0745 -0.4932 C 0 0 1 0 0 0 3.6156 -0.0120 -1.2615 H 0 0 2.8956 1.1535 0.3789 C 0 0 1.8072 1.8618 0.6817 C 0 0 0.5704 1.5917 0.2444 O 0 0 0.2978 0.2606 -0.2749 C 0 0 1 0 0 0 0.1911 -0.4443 0.5497 H 0 0 -0.8982 0.2780 -1.0568 O 0 0 -2.0837 0.5316 -0.3003 C 0 0 1 0 0 0 -1.9675 1.4614 0.2566 H 0 0 -3.2792 0.6508 -1.2491 C 0 0 1 0 0 0 -3.3713 -0.2634 -1.8355 H 0 0 -4.5543 0.8621 -0.4272 C 0 0 2 0 0 0 -4.4847 1.8017 0.1210 H 0 0 -4.7098 -0.2976 0.5614 C 0 0 1 0 0 0 -4.8308 -1.2310 0.0117 H 0 0 -3.4590 -0.3798 1.4403 C 0 0 2 0 0 0 -3.3611 0.5381 2.0199 H 0 0 -2.3064 -0.5456 0.6119 O 0 0 -3.5803 -1.5728 2.3905 C 0 0 -2.4682 -1.5822 3.2878 O 0 0 -5.8573 -0.0753 1.3835 O 0 0 -5.6849 0.9008 -1.3003 O 0 0 -3.0850 1.7635 -2.1245 O 0 0 4.1454 1.5706 0.8963 C 0 0 4.1973 2.4813 1.7014 O 0 0 5.2793 0.9581 0.4967 O 0 0 6.4906 1.3466 1.1476 C 0 0 3.0670 -1.3241 0.3614 C 0 0 3.1392 -2.5365 -0.5307 C 0 0 3.1438 -2.4035 -1.7316 O 0 0 3.1984 -3.7641 0.0088 O 0 0 -0.6787 -1.2537 -2.4318 H 0 0 -0.5023 0.4359 -2.9631 H 0 0 0.0125 -0.8913 -4.0315 H 0 0 2.1817 -0.7878 -2.9819 H 0 0 1.9323 2.7175 1.3286 H 0 0 -4.5060 -1.4910 2.9601 H 0 0 -3.5893 -2.4975 1.8134 H 0 0 -2.4794 -2.3133 3.9205 H 0 0 -6.6874 -0.0125 0.8915 H 0 0 -5.6529 1.6127 -1.9540 H 0 0 -2.2913 1.6986 -2.6730 H 0 0 6.6620 2.4116 0.9906 H 0 0 6.4098 1.1453 2.2158 H 0 0 7.3240 0.7795 0.7330 H 0 0 4.0005 -1.2243 0.9152 H 0 0 2.2394 -1.4370 1.0617 H 0 0 3.2435 -4.5111 -0.6037 H 0 0 1 2 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 3 2 0 2 39 1 0 3 9 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 32 1 0 6 7 2 0 6 28 1 0 7 8 1 0 7 40 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 22 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 27 1 0 16 17 1 0 16 18 1 0 16 26 1 0 18 19 1 0 18 20 1 0 18 25 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 23 41 1 0 23 42 1 0 24 43 1 0 25 44 1 0 26 45 1 0 27 46 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 47 1 0 31 48 1 0 31 49 1 0 32 33 1 0 32 50 1 0 32 51 1 0 33 34 2 0 33 35 1 0 35 52 1 0 M END > Phyto_00688 > Oleoside 11-methyl ester $$$$ Phyto_00689 SciTegic07211614013D 70 72 0 0 0 0 999 V2000 5.0314 -0.0242 -2.7093 C 0 0 3.9741 0.6817 -1.9000 C 0 0 3.2992 0.0251 -0.9893 C 0 0 3.5480 -1.4451 -0.7154 C 0 0 1 0 0 0 4.5378 -1.7241 -1.0768 H 0 0 3.4682 -1.6663 0.7731 C 0 0 2.9960 -0.7417 1.6099 C 0 0 2.5654 0.4732 1.2463 O 0 0 2.2258 0.6952 -0.1505 C 0 0 1 0 0 0 1.2539 0.2535 -0.3704 H 0 0 2.1964 2.0967 -0.4282 O 0 0 1.1405 2.7979 0.2315 C 0 0 1 0 0 0 1.1960 2.6131 1.3043 H 0 0 1.2794 4.2989 -0.0357 C 0 0 1 0 0 0 1.2659 4.4803 -1.1105 H 0 0 0.1108 5.0374 0.6241 C 0 0 2 0 0 0 0.1538 4.8968 1.7041 H 0 0 -1.2064 4.4705 0.0855 C 0 0 1 0 0 0 -1.2712 4.6555 -0.9867 H 0 0 -1.2493 2.9629 0.3481 C 0 0 2 0 0 0 -1.2252 2.7802 1.4224 H 0 0 -0.1188 2.3413 -0.2664 O 0 0 -2.5352 2.3789 -0.2404 C 0 0 -2.6318 0.9956 0.1050 O 0 0 -2.3042 5.1031 0.7465 O 0 0 0.1921 6.4309 0.3181 O 0 0 2.5123 4.7695 0.5125 O 0 0 3.9106 -2.9022 1.3029 C 0 0 3.7694 -3.1419 2.4873 O 0 0 4.4890 -3.8144 0.4943 O 0 0 5.0117 -4.9914 1.1135 C 0 0 2.4842 -2.2889 -1.4206 C 0 0 1.1474 -2.0648 -0.7619 C 0 0 1.0829 -1.4666 0.2859 O 0 0 0.0284 -2.5298 -1.3392 O 0 0 -1.2236 -2.2773 -0.6484 C 0 0 -2.3793 -2.8773 -1.4518 C 0 0 -3.6787 -2.6153 -0.7349 C 0 0 -4.3944 -1.4634 -1.0034 C 0 0 -5.5893 -1.2210 -0.3451 C 0 0 -6.0661 -2.1390 0.5856 C 0 0 -5.3438 -3.2915 0.8501 C 0 0 -4.1524 -3.5273 0.1899 C 0 0 -7.2386 -1.9057 1.2340 O 0 0 -6.2944 -0.0881 -0.6078 O 0 0 5.4814 0.6783 -3.4107 H 0 0 5.8000 -0.4138 -2.0418 H 0 0 4.5775 -0.8477 -3.2606 H 0 0 3.7727 1.7289 -2.0709 H 0 0 2.9575 -0.9916 2.6599 H 0 0 -3.3949 2.9147 0.1620 H 0 0 -2.5179 2.4822 -1.3253 H 0 0 -3.4247 0.5596 -0.2358 H 0 0 -2.3363 6.0620 0.6258 H 0 0 1.0057 6.8541 0.6246 H 0 0 3.2962 4.3406 0.1430 H 0 0 4.2075 -5.5210 1.6243 H 0 0 5.4475 -5.6392 0.3528 H 0 0 5.7788 -4.7120 1.8357 H 0 0 2.7515 -3.3432 -1.3506 H 0 0 2.4258 -1.9977 -2.4693 H 0 0 -1.3718 -1.2023 -0.5462 H 0 0 -1.1920 -2.7354 0.3401 H 0 0 -2.2311 -3.9524 -1.5540 H 0 0 -2.4109 -2.4193 -2.4403 H 0 0 -4.0244 -0.7547 -1.7295 H 0 0 -5.7118 -4.0057 1.5718 H 0 0 -3.5905 -4.4262 0.3967 H 0 0 -8.0158 -2.2602 0.7809 H 0 0 -6.9368 -0.1820 -1.3245 H 0 0 1 2 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 3 2 0 2 49 1 0 3 9 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 32 1 0 6 7 2 0 6 28 1 0 7 8 1 0 7 50 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 22 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 27 1 0 16 17 1 0 16 18 1 0 16 26 1 0 18 19 1 0 18 20 1 0 18 25 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 23 51 1 0 23 52 1 0 24 53 1 0 25 54 1 0 26 55 1 0 27 56 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 57 1 0 31 58 1 0 31 59 1 0 32 33 1 0 32 60 1 0 32 61 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 36 62 1 0 36 63 1 0 37 38 1 0 37 64 1 0 37 65 1 0 38 43 1 0 38 39 2 0 39 40 1 0 39 66 1 0 40 41 2 0 40 45 1 0 41 42 1 0 41 44 1 0 42 43 2 0 42 67 1 0 43 68 1 0 44 69 1 0 45 70 1 0 M END > Phyto_00689 > Oleuropein $$$$ Phyto_00690 SciTegic07211614013D 53 56 0 0 0 0 999 V2000 -9.0741 2.1605 -0.5676 C 0 0 -8.8041 0.8671 -0.0234 O 0 0 -7.5083 0.4569 -0.0212 C 0 0 -7.1772 -0.7891 0.4931 C 0 0 -5.8631 -1.2083 0.4968 C 0 0 -4.8673 -0.3794 -0.0171 C 0 0 -5.2031 0.8711 -0.5332 C 0 0 -6.5189 1.2847 -0.5336 C 0 0 -3.4531 -0.8271 -0.0146 C 0 0 -3.0561 -1.8925 -0.7580 C 0 0 -1.8013 -2.3419 -0.7743 O 0 0 -0.7835 -1.5942 -0.3083 C 0 0 -1.0328 -0.4693 0.4976 C 0 0 -2.4358 -0.1243 0.7906 C 0 0 -2.7361 0.6886 1.6480 O 0 0 0.0221 0.2979 0.9910 C 0 0 1.3085 -0.0422 0.6824 C 0 0 1.5680 -1.1505 -0.1215 C 0 0 0.5313 -1.9234 -0.6148 C 0 0 2.8509 -1.4754 -0.4237 O 0 0 3.8763 -0.6389 0.1156 C 0 0 1 0 0 0 3.7655 -0.5803 1.1983 H 0 0 5.2476 -1.2273 -0.2264 C 0 0 1 0 0 0 5.3431 -1.3240 -1.3079 H 0 0 6.3412 -0.2943 0.3026 C 0 0 2 0 0 0 6.2770 -0.2365 1.3892 H 0 0 6.1411 1.1007 -0.2975 C 0 0 1 0 0 0 6.2546 1.0511 -1.3805 H 0 0 4.7353 1.5992 0.0472 C 0 0 2 0 0 0 4.6360 1.6872 1.1291 H 0 0 3.7677 0.6705 -0.4462 O 0 0 4.5058 2.9669 -0.5991 C 0 0 3.2399 3.4836 -0.1838 O 0 0 7.1123 1.9978 0.2450 O 0 0 7.6238 -0.7981 -0.0760 O 0 0 5.3810 -2.5131 0.3828 O 0 0 -8.5292 2.9147 0.0002 H 0 0 -8.7558 2.1900 -1.6097 H 0 0 -10.1434 2.3636 -0.5085 H 0 0 -7.9493 -1.4309 0.8911 H 0 0 -5.6055 -2.1759 0.9014 H 0 0 -4.4337 1.5155 -0.9324 H 0 0 -6.7797 2.2535 -0.9334 H 0 0 -3.7920 -2.3992 -1.3648 H 0 0 -0.1772 1.1573 1.6139 H 0 0 2.1275 0.5502 1.0626 H 0 0 0.7437 -2.7803 -1.2370 H 0 0 5.2963 3.6514 -0.2914 H 0 0 4.5175 2.8625 -1.6841 H 0 0 3.0276 4.3504 -0.5561 H 0 0 8.0274 1.7429 0.0643 H 0 0 7.8178 -1.6799 0.2701 H 0 0 4.7164 -3.1546 0.0968 H 0 0 1 2 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 40 1 0 5 6 2 0 5 41 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 42 1 0 8 43 1 0 9 14 1 0 9 10 2 0 10 11 1 0 10 44 1 0 11 12 1 0 12 19 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 2 0 16 45 1 0 17 18 1 0 17 46 1 0 18 19 2 0 18 20 1 0 19 47 1 0 20 21 1 0 21 22 1 0 21 31 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 36 1 0 25 26 1 0 25 27 1 0 25 35 1 0 27 28 1 0 27 29 1 0 27 34 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 1 0 32 48 1 0 32 49 1 0 33 50 1 0 34 51 1 0 35 52 1 0 36 53 1 0 M END > Phyto_00690 > Ononin $$$$ Phyto_00691 SciTegic07211614013D 38 39 0 0 0 0 999 V2000 -0.9021 -3.3392 -0.5732 O 0 0 -2.0296 -2.5140 -0.8730 C 0 0 -1.9288 -1.2067 -0.0845 C 0 0 1 0 0 0 -1.8232 -1.4298 0.9772 H 0 0 -0.7908 -0.4669 -0.5315 O 0 0 -3.1955 -0.3766 -0.3082 C 0 0 1 0 0 0 -3.3241 -0.1884 -1.3742 H 0 0 -4.3285 -1.0902 0.1908 O 0 0 -3.0614 0.9558 0.4356 C 0 0 2 0 0 0 -2.9831 0.7692 1.5066 H 0 0 -4.2077 1.7675 0.1726 O 0 0 -1.8006 1.6759 -0.0527 C 0 0 1 0 0 0 -1.9005 1.9064 -1.1133 H 0 0 -1.6252 2.8872 0.6849 O 0 0 -0.5878 0.7664 0.1612 C 0 0 2 0 0 0 -0.4647 0.5692 1.2261 H 0 0 0.5847 1.4089 -0.3431 O 0 0 1.7707 0.7779 -0.1380 C 0 0 1.8051 -0.4309 0.5395 C 0 0 3.0161 -1.0747 0.7431 C 0 0 3.0525 -2.2627 1.4020 O 0 0 4.1914 -0.5026 0.2777 C 0 0 4.1550 0.7050 -0.3932 C 0 0 5.4330 1.3239 -0.8981 C 0 0 2.9491 1.3460 -0.6015 C 0 0 -0.9000 -4.1866 -1.0391 H 0 0 -2.9456 -3.0357 -0.5958 H 0 0 -2.0454 -2.2942 -1.9404 H 0 0 -5.1675 -0.6219 0.0818 H 0 0 -4.1896 2.6282 0.6131 H 0 0 -0.8414 3.3929 0.4299 H 0 0 0.8896 -0.8726 0.9046 H 0 0 3.1582 -2.1783 2.3595 H 0 0 5.1354 -1.0017 0.4396 H 0 0 5.8520 1.9715 -0.1280 H 0 0 6.1474 0.5367 -1.1391 H 0 0 5.2238 1.9110 -1.7923 H 0 0 2.9232 2.2899 -1.1259 H 0 0 1 2 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 4 1 0 3 5 1 0 3 6 1 0 5 15 1 0 6 7 1 0 6 8 1 0 6 9 1 0 8 29 1 0 9 10 1 0 9 11 1 0 9 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 12 15 1 0 14 31 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 25 1 0 18 19 2 0 19 20 1 0 19 32 1 0 20 21 1 0 20 22 2 0 21 33 1 0 22 23 1 0 22 34 1 0 23 24 1 0 23 25 2 0 24 35 1 0 24 36 1 0 24 37 1 0 25 38 1 0 M END > Phyto_00691 > Orcinol beta-D-glucoside $$$$ Phyto_00692 SciTegic07211614013D 54 58 0 0 0 0 999 V2000 3.5964 -1.9753 -1.1526 C 0 0 3.1294 -0.7590 -0.3247 C 0 0 3.9164 0.4580 -0.8228 C 0 0 3.3968 1.7303 -0.1627 C 0 0 1.9262 1.9397 -0.5311 C 0 0 1 0 0 0 1.8325 2.0388 -1.6129 H 0 0 1.0850 0.7676 -0.0485 C 0 0 2 0 0 0 1.6459 -0.5625 -0.5494 C 0 0 2 0 0 0 1.4835 -0.5752 -1.6538 H 0 0 0.8044 -1.7065 0.0168 C 0 0 1 0 0 0 1.4087 -2.3715 0.6356 H 0 0 -0.3261 -1.1288 0.8776 C 0 0 2 0 0 0 -1.1994 -0.1572 0.1130 C 0 0 2 0 0 0 -0.3343 0.8557 -0.6527 C 0 0 1 0 0 0 -0.2866 0.5797 -1.7088 H 0 0 -0.9191 2.2537 -0.4993 C 0 0 -2.4196 2.2387 -0.8082 C 0 0 -3.1338 1.2161 0.0900 C 0 0 2 0 0 0 -4.0221 1.6165 0.5768 H 0 0 -2.0809 0.6626 1.0920 C 0 0 1 0 0 0 -1.5218 1.4589 1.5759 H 0 0 -2.7011 -0.1801 2.0689 O 0 0 -3.4259 -0.0043 -0.7778 C 0 0 -4.5771 -0.2910 -1.3848 C 0 0 -2.1888 -0.8085 -0.8146 C 0 0 -2.0326 -1.8153 -1.4739 O 0 0 0.3146 -0.3953 1.9433 O 0 0 0.9586 0.7929 1.4721 C 0 0 -1.1123 -2.1902 1.4185 O 0 0 0.2635 -2.4786 -1.0583 O 0 0 1.4830 3.1510 0.0920 O 0 0 3.4829 -1.0266 1.1370 C 0 0 4.6662 -2.1248 -1.0068 H 0 0 3.0575 -2.8650 -0.8271 H 0 0 3.3955 -1.7948 -2.2086 H 0 0 3.8053 0.5364 -1.9057 H 0 0 4.9721 0.3248 -0.5813 H 0 0 3.9775 2.5855 -0.5229 H 0 0 3.5017 1.6728 0.9183 H 0 0 -0.7521 2.6366 0.5050 H 0 0 -0.4280 2.9275 -1.2142 H 0 0 -2.8371 3.2330 -0.6332 H 0 0 -2.5713 1.9728 -1.8571 H 0 0 -3.3602 0.2700 2.6150 H 0 0 -5.4210 0.3755 -1.2846 H 0 0 -4.6662 -1.1898 -1.9770 H 0 0 0.3529 1.6575 1.7684 H 0 0 1.9338 0.9016 1.9387 H 0 0 -0.6053 -2.8316 1.9348 H 0 0 -0.2779 -3.2268 -0.7716 H 0 0 1.9808 3.9357 -0.1752 H 0 0 3.2253 -0.1549 1.7386 H 0 0 2.9241 -1.8919 1.4934 H 0 0 4.5515 -1.2239 1.2222 H 0 0 1 2 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 8 1 0 2 3 1 0 2 32 1 0 3 4 1 0 3 36 1 0 3 37 1 0 4 5 1 0 4 38 1 0 4 39 1 0 5 6 1 0 5 7 1 0 5 31 1 0 7 14 1 0 7 28 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 30 1 0 12 13 1 0 12 27 1 0 12 29 1 0 13 20 1 0 13 25 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 40 1 0 16 41 1 0 17 18 1 0 17 42 1 0 17 43 1 0 18 19 1 0 18 20 1 0 18 23 1 0 20 21 1 0 20 22 1 0 22 44 1 0 23 24 2 0 23 25 1 0 24 45 1 0 24 46 1 0 25 26 2 0 27 28 1 0 28 47 1 0 28 48 1 0 29 49 1 0 30 50 1 0 31 51 1 0 32 52 1 0 32 53 1 0 32 54 1 0 M END > Phyto_00692 > Oridonin $$$$ Phyto_00693 SciTegic07211614013D 52 55 0 0 0 0 999 V2000 -4.6773 -0.0716 -0.1873 C 0 0 -5.5832 0.9660 -0.2305 C 0 0 -5.1380 2.2808 -0.2328 C 0 0 -3.7726 2.5578 -0.1905 C 0 0 -2.8589 1.5227 -0.1413 C 0 0 -3.3068 0.1988 -0.1452 C 0 0 -2.3355 -0.9104 -0.0990 C 0 0 -2.8015 -2.1884 -0.0979 C 0 0 -1.8845 -3.2652 -0.0539 C 0 0 -2.2672 -4.4241 -0.0516 O 0 0 -0.4502 -2.9329 -0.0165 C 0 0 -0.0756 -1.5784 -0.0157 C 0 0 -1.0254 -0.6201 -0.0592 O 0 0 1.2690 -1.2434 0.0242 C 0 0 2.2314 -2.2401 0.0681 C 0 0 1.8632 -3.5813 0.0723 C 0 0 0.5272 -3.9348 0.0334 C 0 0 0.1658 -5.2429 0.0380 O 0 0 3.5460 -1.9039 0.1070 O 0 0 1.6847 0.2051 0.0203 C 0 0 1 0 0 0 0.8401 0.8248 -0.2809 H 0 0 2.1397 0.6095 1.4250 C 0 0 1 0 0 0 2.9579 -0.0367 1.7429 H 0 0 2.6171 2.0648 1.3994 C 0 0 2 0 0 0 1.7860 2.7164 1.1295 H 0 0 3.7361 2.2054 0.3629 C 0 0 1 0 0 0 4.5865 1.5914 0.6594 H 0 0 3.2194 1.7394 -1.0008 C 0 0 2 0 0 0 2.3950 2.3793 -1.3152 H 0 0 2.7627 0.3891 -0.8996 O 0 0 4.3491 1.8202 -2.0295 C 0 0 3.8384 1.4959 -3.3242 O 0 0 4.1396 3.5736 0.2785 O 0 0 3.1116 2.4302 2.6893 O 0 0 1.0466 0.4814 2.3364 O 0 0 -3.3401 3.8472 -0.1920 O 0 0 -6.0352 3.2999 -0.2759 O 0 0 -5.0264 -1.0936 -0.1863 H 0 0 -6.6421 0.7557 -0.2630 H 0 0 -1.8008 1.7360 -0.1040 H 0 0 -3.8639 -2.3798 -0.1307 H 0 0 2.6227 -4.3483 0.1064 H 0 0 0.0324 -5.6111 0.9221 H 0 0 3.9558 -1.8171 -0.7646 H 0 0 4.7570 2.8309 -2.0425 H 0 0 5.1354 1.1144 -1.7618 H 0 0 4.5013 1.5270 -4.0275 H 0 0 4.4786 3.9356 1.1087 H 0 0 3.4367 3.3393 2.7429 H 0 0 1.2639 0.7218 3.2475 H 0 0 -3.2445 4.2310 0.6904 H 0 0 -6.3244 3.6065 0.5945 H 0 0 1 6 1 0 1 2 2 0 1 38 1 0 2 3 1 0 2 39 1 0 3 4 2 0 3 37 1 0 4 5 1 0 4 36 1 0 5 6 2 0 5 40 1 0 6 7 1 0 7 13 1 0 7 8 2 0 8 9 1 0 8 41 1 0 9 10 2 0 9 11 1 0 11 17 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 2 0 16 42 1 0 17 18 1 0 18 43 1 0 19 44 1 0 20 21 1 0 20 30 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 35 1 0 24 25 1 0 24 26 1 0 24 34 1 0 26 27 1 0 26 28 1 0 26 33 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 31 45 1 0 31 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 37 52 1 0 M END > Phyto_00693 > Orientin $$$$ Phyto_00694 SciTegic07211614013D 33 35 0 0 0 0 999 V2000 -5.2608 -0.0174 1.0319 C 0 0 -4.5761 -0.1093 -0.2190 O 0 0 -3.2267 -0.2843 -0.1737 C 0 0 -2.6923 -1.5711 -0.1476 C 0 0 -1.3207 -1.7648 -0.1019 C 0 0 -0.4654 -0.6744 -0.0807 C 0 0 -1.0005 0.6258 -0.1064 C 0 0 -2.3861 0.8174 -0.1593 C 0 0 -2.9029 2.0731 -0.1906 O 0 0 -0.0714 1.7680 -0.0831 C 0 0 -0.4795 2.9179 -0.1041 O 0 0 1.3143 1.4798 -0.0358 C 0 0 1.7293 0.1859 -0.0140 C 0 0 0.8731 -0.8473 -0.0353 O 0 0 3.1786 -0.0940 0.0353 C 0 0 4.0961 0.9587 0.0530 C 0 0 5.4481 0.6900 0.1050 C 0 0 5.8962 -0.6189 0.1279 C 0 0 4.9929 -1.6668 0.1047 C 0 0 3.6379 -1.4126 0.0586 C 0 0 -3.5233 -2.6453 -0.1676 O 0 0 -6.3272 0.1205 0.8531 H 0 0 -4.8742 0.8312 1.5962 H 0 0 -5.1033 -0.9339 1.6005 H 0 0 -0.9179 -2.7666 -0.0823 H 0 0 -3.0812 2.4470 0.6832 H 0 0 2.0363 2.2828 -0.0167 H 0 0 3.7478 1.9807 0.0303 H 0 0 6.1586 1.5032 0.1232 H 0 0 6.9560 -0.8236 0.1644 H 0 0 5.3495 -2.6860 0.1232 H 0 0 2.9339 -2.2314 0.0410 H 0 0 -3.7351 -2.9623 -1.0563 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 5 25 1 0 6 14 1 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 26 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 27 1 0 13 14 1 0 13 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 28 1 0 17 18 2 0 17 29 1 0 18 19 1 0 18 30 1 0 19 20 2 0 19 31 1 0 20 32 1 0 21 33 1 0 M END > Phyto_00694 > Oroxylin A $$$$ Phyto_00695 SciTegic07211614013D 34 35 0 0 0 0 999 V2000 3.8529 -1.1281 0.6783 C 0 0 2.9345 -1.7752 -0.3261 C 0 0 1.6367 -1.6407 -0.2089 C 0 0 1.0612 -0.8592 0.9440 C 0 0 0.2165 0.2704 0.4133 C 0 0 0.7868 1.5087 0.1684 C 0 0 0.0151 2.5583 -0.3269 C 0 0 -1.3166 2.3832 -0.5679 C 0 0 -1.9105 1.1401 -0.3211 C 0 0 -1.1354 0.0750 0.1741 C 0 0 -1.7122 -1.1226 0.4113 O 0 0 -3.0193 -1.3277 0.1854 C 0 0 -3.4961 -2.4248 0.4145 O 0 0 -3.8547 -0.3055 -0.3101 C 0 0 -3.3372 0.9234 -0.5700 C 0 0 2.1091 1.7002 0.4083 O 0 0 2.6364 3.0000 0.1352 C 0 0 3.5088 -2.5821 -1.4620 C 0 0 3.9608 -1.7804 1.5449 H 0 0 4.8298 -0.9630 0.2239 H 0 0 3.4323 -0.1730 0.9927 H 0 0 0.9792 -2.0899 -0.9385 H 0 0 0.4450 -1.5168 1.5571 H 0 0 1.8723 -0.4533 1.5487 H 0 0 0.4731 3.5177 -0.5171 H 0 0 -1.9104 3.2013 -0.9482 H 0 0 -4.9030 -0.4992 -0.4829 H 0 0 -3.9612 1.7190 -0.9494 H 0 0 2.1178 3.7384 0.7468 H 0 0 3.7007 3.0169 0.3697 H 0 0 2.4928 3.2362 -0.9191 H 0 0 2.6979 -2.9725 -2.0768 H 0 0 4.1523 -1.9464 -2.0702 H 0 0 4.0918 -3.4109 -1.0604 H 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 16 1 0 7 8 2 0 7 25 1 0 8 9 1 0 8 26 1 0 9 15 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 27 1 0 15 28 1 0 16 17 1 0 17 29 1 0 17 30 1 0 17 31 1 0 18 32 1 0 18 33 1 0 18 34 1 0 M END > Phyto_00695 > Osthole $$$$ Phyto_00696 SciTegic07211614013D 29 30 0 0 0 0 999 V2000 -4.3929 2.2577 -0.2336 C 0 0 -4.2376 0.8455 -0.0804 O 0 0 -2.9691 0.3642 -0.0570 C 0 0 -2.7498 -0.9979 0.0886 C 0 0 -1.4562 -1.4909 0.1068 C 0 0 -0.3735 -0.6041 -0.0124 C 0 0 -0.6129 0.7672 -0.1585 C 0 0 -1.8933 1.2396 -0.1798 C 0 0 1.0064 -1.1151 0.0102 C 0 0 1.2109 -2.3141 0.0153 O 0 0 2.1441 -0.1713 0.0204 C 0 0 3.3278 -0.4924 -0.6471 C 0 0 4.3834 0.3954 -0.6383 C 0 0 4.2753 1.5972 0.0392 C 0 0 3.1074 1.9190 0.7079 C 0 0 2.0420 1.0429 0.7025 C 0 0 -1.2355 -2.8222 0.2438 O 0 0 -3.9008 2.7692 0.5937 H 0 0 -3.9428 2.5728 -1.1749 H 0 0 -5.4537 2.5084 -0.2363 H 0 0 -3.5872 -1.6733 0.1835 H 0 0 0.2164 1.4522 -0.2550 H 0 0 -2.0730 2.2986 -0.2927 H 0 0 3.4150 -1.4318 -1.1728 H 0 0 5.2979 0.1503 -1.1580 H 0 0 5.1063 2.2869 0.0463 H 0 0 3.0297 2.8584 1.2350 H 0 0 1.1310 1.2952 1.2248 H 0 0 -1.1516 -3.1146 1.1617 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 5 17 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 22 1 0 8 23 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 24 1 0 13 14 2 0 13 25 1 0 14 15 1 0 14 26 1 0 15 16 2 0 15 27 1 0 16 28 1 0 17 29 1 0 M END > Phyto_00696 > Oxybenzone $$$$ Phyto_00697 SciTegic07211614013D 43 46 0 0 0 0 999 V2000 -3.2973 1.4083 1.0505 C 0 0 -1.9008 1.8126 0.5798 C 0 0 -1.0203 0.5833 0.3956 C 0 0 2 0 0 0 -0.6592 0.3014 1.3807 H 0 0 0.1830 0.9473 -0.4777 C 0 0 1 0 0 0 -0.2163 1.2904 -1.4505 H 0 0 0.9291 2.1182 0.1507 C 0 0 2.2252 2.4046 -0.5941 C 0 0 3.0538 1.1537 -0.8293 C 0 0 2.4542 -0.0615 -0.2888 N 0 3 1.0775 -0.2433 -0.7364 C 0 0 1 0 0 0 1.1389 -0.3451 -1.8469 H 0 0 0.5135 -1.5631 -0.2361 C 0 0 1 0 0 0 1.0736 -2.3738 -0.7482 H 0 0 0.7027 -1.7607 1.2628 C 0 0 2.1598 -1.5084 1.6547 C 0 0 2.5724 -0.1140 1.1695 C 0 0 -0.9569 -1.7256 -0.6136 C 0 0 -1.7282 -0.5394 -0.2012 N 0 0 -3.0546 -0.5625 -0.4110 C 0 0 -3.5422 -1.5588 -0.9035 O 0 0 -3.9553 0.5887 -0.0652 C 0 0 3.2348 -1.2000 -0.8240 O 0 5 -3.8902 2.2990 1.2538 H 0 0 -3.2187 0.8032 1.9536 H 0 0 -1.4475 2.4650 1.3248 H 0 0 -1.9784 2.3410 -0.3683 H 0 0 0.2858 3.0144 0.0744 H 0 0 1.1061 1.9539 1.2078 H 0 0 1.9939 2.8749 -1.5574 H 0 0 2.8190 3.1242 -0.0136 H 0 0 4.0469 1.2896 -0.3834 H 0 0 3.2002 1.0220 -1.9107 H 0 0 0.0498 -1.1128 1.8367 H 0 0 0.4520 -2.8008 1.5170 H 0 0 2.8014 -2.2603 1.2000 H 0 0 2.2574 -1.5538 2.7403 H 0 0 3.6138 0.0645 1.4525 H 0 0 1.9432 0.6257 1.6474 H 0 0 -1.3657 -2.6149 -0.1215 H 0 0 -1.0456 -1.8600 -1.6969 H 0 0 -4.1016 1.2181 -0.9437 H 0 0 -4.9192 0.2115 0.2774 H 0 0 1 22 1 0 1 2 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 26 1 0 2 27 1 0 3 4 1 0 3 19 1 0 3 5 1 0 5 6 1 0 5 11 1 0 5 7 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 17 1 0 10 11 1 0 10 23 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 13 18 1 0 15 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 36 1 0 16 37 1 0 17 38 1 0 17 39 1 0 18 19 1 0 18 40 1 0 18 41 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 42 1 0 22 43 1 0 M CHG 2 10 1 23 -1 M END > Phyto_00697 > Oxymatrine $$$$ Phyto_00698 SciTegic07211614013D 35 38 0 0 0 0 999 V2000 -5.8435 0.2550 -0.2155 C 0 0 -4.4727 0.6763 0.3177 C 0 0 -3.2581 0.4577 -0.5866 C 0 0 1 0 0 0 -3.4281 0.0117 -1.5666 H 0 0 -3.8049 1.7548 -0.3403 O 0 0 -1.9265 0.1070 0.0803 C 0 0 -0.9491 -0.1710 -0.9244 O 0 0 0.2953 -0.5015 -0.4981 C 0 0 1.2609 0.4917 -0.2909 C 0 0 0.9491 1.9011 -0.5295 C 0 0 1.9258 2.8210 -0.3123 C 0 0 3.1964 2.4030 0.1305 C 0 0 4.0618 3.2386 0.3213 O 0 0 3.4786 1.1092 0.3483 O 0 0 2.5543 0.1413 0.1524 C 0 0 2.8710 -1.1841 0.3837 C 0 0 1.9202 -2.1773 0.1815 C 0 0 0.6293 -1.8341 -0.2603 C 0 0 -0.1014 -3.1045 -0.3650 C 0 0 0.7601 -4.0612 0.0022 C 0 0 1.9484 -3.5182 0.3236 O 0 0 -4.2733 0.5279 1.8274 C 0 0 -5.8369 -0.8134 -0.4311 H 0 0 -6.6062 0.4699 0.5330 H 0 0 -6.0641 0.8086 -1.1282 H 0 0 -2.0571 -0.7710 0.7130 H 0 0 -1.5927 0.9472 0.6893 H 0 0 -0.0308 2.2024 -0.8693 H 0 0 1.7286 3.8697 -0.4792 H 0 0 3.8617 -1.4491 0.7226 H 0 0 -1.1270 -3.2394 -0.6755 H 0 0 0.5338 -5.1167 0.0355 H 0 0 -3.5303 1.2488 2.1684 H 0 0 -5.2186 0.7110 2.3384 H 0 0 -3.9291 -0.4819 2.0510 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 5 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 18 1 0 8 9 2 0 9 15 1 0 9 10 1 0 10 11 2 0 10 28 1 0 11 12 1 0 11 29 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 30 1 0 17 21 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 31 1 0 20 21 1 0 20 32 1 0 22 33 1 0 22 34 1 0 22 35 1 0 M END > Phyto_00698 > Oxypeucedanin $$$$ Phyto_00699 SciTegic07211614013D 38 40 0 0 0 0 999 V2000 -5.4826 0.7868 0.2012 C 0 0 -4.1676 0.3657 -0.4580 C 0 0 -3.7617 1.4103 -1.4995 C 0 0 -3.0750 0.2565 0.6075 C 0 0 1 0 0 0 -3.3216 -0.5487 1.2995 H 0 0 -1.7341 -0.0423 -0.0658 C 0 0 -0.7368 -0.2593 0.9343 O 0 0 0.5182 -0.5383 0.5022 C 0 0 1.4351 0.4952 0.2722 C 0 0 1.0600 1.8921 0.4929 C 0 0 1.9911 2.8529 0.2536 C 0 0 3.2760 2.4876 -0.1944 C 0 0 4.1004 3.3593 -0.4043 O 0 0 3.6163 1.2051 -0.3957 O 0 0 2.7396 0.1985 -0.1776 C 0 0 3.1155 -1.1142 -0.3922 C 0 0 2.2136 -2.1472 -0.1666 C 0 0 0.9136 -1.8579 0.2869 C 0 0 0.2422 -3.1587 0.4125 C 0 0 1.1442 -4.0799 0.0521 C 0 0 2.3031 -3.4875 -0.2884 O 0 0 -2.9839 1.4894 1.3243 O 0 0 -4.3390 -0.9015 -1.0960 O 0 0 -5.3518 1.7533 0.6878 H 0 0 -6.2609 0.8645 -0.5579 H 0 0 -5.7717 0.0425 0.9432 H 0 0 -2.8249 1.1103 -1.9691 H 0 0 -4.5401 1.4881 -2.2586 H 0 0 -3.6310 2.3769 -1.0129 H 0 0 -1.4446 0.8030 -0.6901 H 0 0 -1.8289 -0.9349 -0.6841 H 0 0 0.0701 2.1527 0.8370 H 0 0 1.7466 3.8937 0.4062 H 0 0 4.1145 -1.3381 -0.7364 H 0 0 -0.7733 -3.3363 0.7345 H 0 0 0.9673 -5.1452 0.0373 H 0 0 -2.7668 2.2515 0.7700 H 0 0 -4.5973 -1.6130 -0.4943 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 4 1 0 2 23 1 0 3 27 1 0 3 28 1 0 3 29 1 0 4 5 1 0 4 6 1 0 4 22 1 0 6 7 1 0 6 30 1 0 6 31 1 0 7 8 1 0 8 18 1 0 8 9 2 0 9 15 1 0 9 10 1 0 10 11 2 0 10 32 1 0 11 12 1 0 11 33 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 34 1 0 17 21 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 35 1 0 20 21 1 0 20 36 1 0 22 37 1 0 23 38 1 0 M END > Phyto_00699 > Oxypeucedanin hydrate $$$$ Phyto_00700 SciTegic07211614013D 22 22 0 0 0 0 999 V2000 -2.9141 -1.8837 -0.0070 C 0 0 -2.3802 -0.4745 0.0050 C 0 0 -3.1478 0.4651 0.0148 O 0 0 -0.9343 -0.2391 0.0047 C 0 0 -0.4321 1.0746 0.0159 C 0 0 0.9363 1.2835 0.0160 C 0 0 1.8021 0.1995 0.0052 C 0 0 1.3017 -1.1002 -0.0112 C 0 0 -0.0443 -1.3220 -0.0061 C 0 0 3.1429 0.4066 0.0048 O 0 0 3.9784 -0.7526 -0.0066 C 0 0 -1.2833 2.1302 0.0269 O 0 0 -2.5609 -2.4136 0.8776 H 0 0 -4.0039 -1.8593 -0.0050 H 0 0 -2.5639 -2.3974 -0.9023 H 0 0 1.3295 2.2893 0.0242 H 0 0 1.9836 -1.9377 -0.0238 H 0 0 -0.4246 -2.3328 -0.0151 H 0 0 3.7754 -1.3556 0.8784 H 0 0 5.0245 -0.4465 -0.0056 H 0 0 3.7725 -1.3400 -0.9014 H 0 0 -1.5314 2.4446 -0.8532 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 2 0 2 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 12 1 0 6 7 2 0 6 16 1 0 7 8 1 0 7 10 1 0 8 9 2 0 8 17 1 0 9 18 1 0 10 11 1 0 11 19 1 0 11 20 1 0 11 21 1 0 12 22 1 0 M END > Phyto_00700 > Paeonol $$$$ Phyto_00701 SciTegic07211614013D 48 51 0 0 0 0 999 V2000 -6.6383 1.8041 -0.1717 C 0 0 -5.9050 0.5926 0.0199 O 0 0 -4.5478 0.6839 0.0083 C 0 0 -3.7857 -0.4547 0.1880 C 0 0 -2.3824 -0.3539 0.1760 C 0 0 -1.5573 -1.4699 0.3673 C 0 0 -0.2460 -1.3513 0.3573 N 0 3 0.3522 -0.1776 0.1270 C 0 0 -0.3779 0.9842 -0.0572 C 0 0 -1.7795 0.9159 -0.0318 C 0 0 -2.5854 2.0499 -0.2064 C 0 0 -3.9422 1.9262 -0.1853 C 0 0 1.8329 -0.1117 0.0439 C 0 0 2.4992 1.1079 0.0952 C 0 0 3.8813 1.1373 0.0215 C 0 0 4.5973 -0.0498 -0.1122 C 0 0 3.9288 -1.2640 -0.1830 C 0 0 2.5532 -1.2959 -0.1152 C 0 0 1.8032 -2.5975 -0.2271 C 0 0 0.5529 -2.5481 0.6457 C 0 0 5.9550 -0.0191 -0.1741 O 0 0 6.6267 -1.2729 -0.3113 C 0 0 4.5400 2.3256 0.0793 O 0 0 3.7426 3.5035 0.2163 C 0 0 -4.3856 -1.6596 0.3749 O 0 0 -4.6691 -2.4315 -0.7938 C 0 0 -6.3855 2.5107 0.6189 H 0 0 -6.3819 2.2348 -1.1396 H 0 0 -7.7068 1.5908 -0.1404 H 0 0 -2.0030 -2.4408 0.5254 H 0 0 0.1229 1.9275 -0.2174 H 0 0 -2.1321 3.0186 -0.3571 H 0 0 -4.5583 2.8021 -0.3250 H 0 0 1.9413 2.0275 0.1923 H 0 0 4.4863 -2.1827 -0.2903 H 0 0 1.5144 -2.7615 -1.2653 H 0 0 2.4441 -3.4149 0.1035 H 0 0 0.8492 -2.5360 1.6946 H 0 0 -0.0511 -3.4354 0.4560 H 0 0 7.7033 -1.1061 -0.3484 H 0 0 6.3867 -1.9088 0.5407 H 0 0 6.3026 -1.7600 -1.2310 H 0 0 3.1631 3.4447 1.1376 H 0 0 4.3907 4.3792 0.2500 H 0 0 3.0656 3.5849 -0.6341 H 0 0 -5.1464 -3.3676 -0.5041 H 0 0 -5.3371 -1.8699 -1.4469 H 0 0 -3.7399 -2.6457 -1.3220 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 3 12 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 30 1 0 7 20 1 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 31 1 0 10 11 1 0 11 12 2 0 11 32 1 0 12 33 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 34 1 0 15 16 2 0 15 23 1 0 16 17 1 0 16 21 1 0 17 18 2 0 17 35 1 0 18 19 1 0 19 20 1 0 19 36 1 0 19 37 1 0 20 38 1 0 20 39 1 0 21 22 1 0 22 40 1 0 22 41 1 0 22 42 1 0 23 24 1 0 24 43 1 0 24 44 1 0 24 45 1 0 25 26 1 0 26 46 1 0 26 47 1 0 26 48 1 0 M CHG 1 7 1 M END > Phyto_00701 > Palmatine $$$$ Phyto_00702 SciTegic07211614013D 50 49 0 0 0 0 999 V2000 10.5448 -0.2715 -0.0030 C 0 0 9.2744 0.5811 0.0063 C 0 0 8.0471 -0.3324 -0.0036 C 0 0 6.7766 0.5201 0.0057 C 0 0 5.5493 -0.3934 -0.0043 C 0 0 4.2789 0.4592 0.0050 C 0 0 3.0516 -0.4543 -0.0049 C 0 0 1.7812 0.3982 0.0043 C 0 0 0.5539 -0.5153 -0.0056 C 0 0 -0.7166 0.3373 0.0037 C 0 0 -1.9439 -0.5763 -0.0063 C 0 0 -3.2143 0.2763 0.0030 C 0 0 -4.4416 -0.6372 -0.0069 C 0 0 -5.7120 0.2153 0.0023 C 0 0 -6.9394 -0.6982 -0.0076 C 0 0 -8.1907 0.1416 0.0015 C 0 0 -8.1092 1.3470 0.0147 O 0 0 -9.3957 -0.4496 -0.0049 O 0 0 10.5602 -0.9102 0.8801 H 0 0 10.5601 -0.8909 -0.8997 H 0 0 11.4192 0.3793 0.0041 H 0 0 9.2590 1.2198 -0.8768 H 0 0 9.2590 1.2005 0.9031 H 0 0 8.0624 -0.9712 0.8795 H 0 0 8.0624 -0.9518 -0.9004 H 0 0 6.7613 1.1589 -0.8774 H 0 0 6.7613 1.1395 0.9024 H 0 0 5.5647 -1.0322 0.8788 H 0 0 5.5647 -1.0128 -0.9011 H 0 0 4.2636 1.0979 -0.8781 H 0 0 4.2636 1.0786 0.9018 H 0 0 3.0669 -1.0931 0.8781 H 0 0 3.0669 -1.0738 -0.9017 H 0 0 1.7658 1.0370 -0.8788 H 0 0 1.7658 1.0176 0.9011 H 0 0 0.5692 -1.1541 0.8775 H 0 0 0.5692 -1.1347 -0.9024 H 0 0 -0.7319 0.9760 -0.8794 H 0 0 -0.7319 0.9567 0.9004 H 0 0 -1.9285 -1.2150 0.8768 H 0 0 -1.9285 -1.1957 -0.9030 H 0 0 -3.2297 0.9151 -0.8801 H 0 0 -3.2297 0.8957 0.8998 H 0 0 -4.4263 -1.2760 0.8762 H 0 0 -4.4263 -1.2566 -0.9037 H 0 0 -5.7274 0.8541 -0.8807 H 0 0 -5.7274 0.8347 0.8991 H 0 0 -6.9240 -1.3369 0.8755 H 0 0 -6.9240 -1.3176 -0.9044 H 0 0 -10.1694 0.1305 0.0014 H 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 22 1 0 2 23 1 0 3 4 1 0 3 24 1 0 3 25 1 0 4 5 1 0 4 26 1 0 4 27 1 0 5 6 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 6 31 1 0 7 8 1 0 7 32 1 0 7 33 1 0 8 9 1 0 8 34 1 0 8 35 1 0 9 10 1 0 9 36 1 0 9 37 1 0 10 11 1 0 10 38 1 0 10 39 1 0 11 12 1 0 11 40 1 0 11 41 1 0 12 13 1 0 12 42 1 0 12 43 1 0 13 14 1 0 13 44 1 0 13 45 1 0 14 15 1 0 14 46 1 0 14 47 1 0 15 16 1 0 15 48 1 0 15 49 1 0 16 17 2 0 16 18 1 0 18 50 1 0 M END > Phyto_00702 > Palmitic acid $$$$ Phyto_00703 SciTegic07211614013D 85 89 0 0 0 0 999 V2000 3.6364 0.9264 -1.5453 C 0 0 3.8880 0.5622 -0.0786 C 0 0 2 0 0 0 5.1059 1.3262 0.4381 C 0 0 6.3974 0.6716 -0.0513 C 0 0 6.4182 -0.7822 0.4261 C 0 0 5.2142 -1.5273 -0.1564 C 0 0 4.0087 -0.8337 0.0950 O 0 0 5.1328 -2.9006 0.5436 C 0 0 5.4286 -1.7804 -1.6490 C 0 0 2.6612 1.0393 0.7301 C 0 0 1 0 0 0 2.7778 0.7874 1.7800 H 0 0 2.4713 2.5676 0.5475 C 0 0 1.0670 2.7457 -0.1052 C 0 0 0.3236 1.5105 0.4373 C 0 0 2 0 0 0 1.3835 0.4128 0.1640 C 0 0 2 0 0 0 1.5377 0.2780 -0.9107 H 0 0 0.9397 -0.8982 0.7680 C 0 0 1 0 0 0 0.8065 -0.8160 1.8444 H 0 0 -0.3944 -1.2986 0.1043 C 0 0 -1.4314 -0.2008 0.3006 C 0 0 1 0 0 0 -1.5262 -0.0796 1.4042 H 0 0 -0.9697 1.1376 -0.2685 C 0 0 1 0 0 0 -2.0312 2.2158 -0.0466 C 0 0 -3.3777 1.7520 -0.6235 C 0 0 -3.8024 0.4980 0.1370 C 0 0 2 0 0 0 -3.6655 0.7511 1.2219 H 0 0 -2.8280 -0.6404 -0.1371 C 0 0 2 0 0 0 -3.2446 -1.8342 0.7450 C 0 0 -4.6615 -2.2644 0.3782 C 0 0 -5.6529 -1.1434 0.6526 C 0 0 1 0 0 0 -5.7128 -0.9730 1.7339 H 0 0 -5.2673 0.1683 -0.0303 C 0 0 -6.0923 1.2782 0.6702 C 0 0 -5.7079 0.1449 -1.4938 C 0 0 -6.9520 -1.5405 0.1927 O 0 0 -2.8346 -1.1035 -1.5876 C 0 0 -0.6837 1.0549 -1.7756 C 0 0 1.9143 -1.9141 0.4982 O 0 0 0.1101 1.7024 1.9420 C 0 0 3.3506 1.9759 -1.6152 H 0 0 4.5455 0.7581 -2.1226 H 0 0 2.8340 0.3042 -1.9416 H 0 0 5.0646 2.3585 0.0827 H 0 0 5.0935 1.3307 1.5309 H 0 0 7.2537 1.2008 0.3786 H 0 0 6.4633 0.7203 -1.1340 H 0 0 6.3707 -0.8099 1.5152 H 0 0 7.3384 -1.2627 0.0917 H 0 0 4.2870 -3.4616 0.1459 H 0 0 6.0536 -3.4553 0.3635 H 0 0 5.0002 -2.7547 1.6156 H 0 0 5.4676 -0.8276 -2.1771 H 0 0 6.3666 -2.3157 -1.7957 H 0 0 4.6044 -2.3781 -2.0383 H 0 0 2.5130 3.0765 1.5058 H 0 0 3.2384 2.9593 -0.1220 H 0 0 1.1512 2.7368 -1.1841 H 0 0 0.5941 3.6589 0.2520 H 0 0 -0.7475 -2.2163 0.5784 H 0 0 -0.2204 -1.4865 -0.9492 H 0 0 -2.1671 2.4106 1.0153 H 0 0 -1.7273 3.1340 -0.5494 H 0 0 -4.1033 2.5538 -0.4651 H 0 0 -3.2898 1.5646 -1.6847 H 0 0 -2.5550 -2.6585 0.5796 H 0 0 -3.2112 -1.5261 1.7893 H 0 0 -4.7227 -2.5876 -0.6568 H 0 0 -4.9308 -3.1294 1.0056 H 0 0 -5.8688 2.2413 0.2115 H 0 0 -7.1554 1.0628 0.5635 H 0 0 -5.8326 1.3108 1.7284 H 0 0 -5.1289 -0.6028 -2.0357 H 0 0 -6.7674 -0.1049 -1.5503 H 0 0 -5.5417 1.1259 -1.9390 H 0 0 -7.2936 -2.3380 0.6197 H 0 0 -2.7101 -0.2426 -2.2444 H 0 0 -2.0159 -1.8049 -1.7488 H 0 0 -3.7824 -1.5946 -1.8079 H 0 0 -0.0414 0.1976 -1.9770 H 0 0 -1.6223 0.9410 -2.3178 H 0 0 -0.1843 1.9674 -2.1012 H 0 0 1.6883 -2.7819 0.8601 H 0 0 1.0527 1.9873 2.4093 H 0 0 -0.6289 2.4864 2.1071 H 0 0 -0.2454 0.7699 2.3803 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 7 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 43 1 0 3 44 1 0 4 5 1 0 4 45 1 0 4 46 1 0 5 6 1 0 5 47 1 0 5 48 1 0 6 7 1 0 6 8 1 0 6 9 1 0 8 49 1 0 8 50 1 0 8 51 1 0 9 52 1 0 9 53 1 0 9 54 1 0 10 11 1 0 10 15 1 0 10 12 1 0 12 13 1 0 12 55 1 0 12 56 1 0 13 14 1 0 13 57 1 0 13 58 1 0 14 22 1 0 14 15 1 0 14 39 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 38 1 0 19 20 1 0 19 59 1 0 19 60 1 0 20 21 1 0 20 27 1 0 20 22 1 0 22 23 1 0 22 37 1 0 23 24 1 0 23 61 1 0 23 62 1 0 24 25 1 0 24 63 1 0 24 64 1 0 25 26 1 0 25 32 1 0 25 27 1 0 27 28 1 0 27 36 1 0 28 29 1 0 28 65 1 0 28 66 1 0 29 30 1 0 29 67 1 0 29 68 1 0 30 31 1 0 30 32 1 0 30 35 1 0 32 33 1 0 32 34 1 0 33 69 1 0 33 70 1 0 33 71 1 0 34 72 1 0 34 73 1 0 34 74 1 0 35 75 1 0 36 76 1 0 36 77 1 0 36 78 1 0 37 79 1 0 37 80 1 0 37 81 1 0 38 82 1 0 39 83 1 0 39 84 1 0 39 85 1 0 M END > Phyto_00703 > Panaxadiol $$$$ Phyto_00704 SciTegic07211614013D 86 90 0 0 0 0 999 V2000 -3.6642 -0.9069 -1.5144 C 0 0 -3.9860 -0.5430 -0.0596 C 0 0 2 0 0 0 -5.1762 -1.3728 0.4193 C 0 0 -6.4775 -0.8023 -0.1450 C 0 0 -6.6201 0.6442 0.3290 C 0 0 -5.4317 1.4748 -0.1530 C 0 0 -4.1951 0.8425 0.0804 O 0 0 -5.6100 1.8037 -1.6404 C 0 0 -5.4483 2.8107 0.6203 C 0 0 -2.7635 -0.9388 0.7960 C 0 0 1 0 0 0 -2.8878 -0.5934 1.8176 H 0 0 -2.5642 -2.4760 0.7512 C 0 0 -1.1137 -2.7129 0.2397 C 0 0 -0.4143 -1.3966 0.6205 C 0 0 2 0 0 0 -1.4832 -0.3657 0.1811 C 0 0 2 0 0 0 -1.6184 -0.3761 -0.9047 H 0 0 -1.0772 1.0226 0.6138 C 0 0 1 0 0 0 -0.9743 1.0902 1.6941 H 0 0 0.2695 1.3554 -0.0624 C 0 0 1.3166 0.3113 0.3040 C 0 0 1 0 0 0 1.3836 0.3382 1.4152 H 0 0 0.8914 -1.0952 -0.1021 C 0 0 1 0 0 0 1.9537 -2.1249 0.2700 C 0 0 3.3409 -1.7255 -0.2442 C 0 0 2 0 0 0 4.0476 -2.4710 0.1625 H 0 0 3.7057 -0.3501 0.2888 C 0 0 2 0 0 0 3.5418 -0.4328 1.4058 H 0 0 2.7182 0.7184 -0.1527 C 0 0 2 0 0 0 3.0723 2.0263 0.5871 C 0 0 4.5004 2.4380 0.2450 C 0 0 5.4856 1.3809 0.7251 C 0 0 1 0 0 0 5.4528 1.3224 1.8173 H 0 0 5.1697 -0.0011 0.1463 C 0 0 5.9973 -1.0121 0.9782 C 0 0 5.6812 -0.0789 -1.2906 C 0 0 6.8114 1.7554 0.3301 O 0 0 2.7528 1.0108 -1.6457 C 0 0 3.4011 -1.8150 -1.6603 O 0 0 0.6202 -1.1969 -1.6114 C 0 0 -2.0578 1.9752 0.1812 O 0 0 -0.2323 -1.3772 2.1426 C 0 0 -3.2890 -1.9293 -1.5587 H 0 0 -4.5682 -0.8252 -2.1179 H 0 0 -2.9067 -0.2248 -1.9005 H 0 0 -5.0572 -2.4057 0.0850 H 0 0 -5.2153 -1.3566 1.5106 H 0 0 -6.4753 -0.8494 -1.2304 H 0 0 -7.3206 -1.3890 0.2324 H 0 0 -7.5449 1.0676 -0.0688 H 0 0 -6.6611 0.6669 1.4201 H 0 0 -6.5305 2.3706 -1.7793 H 0 0 -4.7628 2.3962 -1.9856 H 0 0 -5.6634 0.8779 -2.2133 H 0 0 -5.3641 2.6131 1.6889 H 0 0 -4.6096 3.4277 0.2977 H 0 0 -6.3829 3.3347 0.4202 H 0 0 -3.2767 -2.9211 0.0551 H 0 0 -2.6918 -2.9050 1.7420 H 0 0 -1.1160 -2.8879 -0.8295 H 0 0 -0.6565 -3.5494 0.7704 H 0 0 0.1212 1.3983 -1.1361 H 0 0 0.5958 2.3343 0.2928 H 0 0 1.6837 -3.0916 -0.1686 H 0 0 2.0169 -2.2453 1.3517 H 0 0 2.3808 2.8068 0.2759 H 0 0 2.9819 1.8566 1.6590 H 0 0 4.7220 3.3834 0.7639 H 0 0 4.6167 2.6172 -0.8194 H 0 0 5.8171 -2.0212 0.6077 H 0 0 7.0575 -0.7756 0.8873 H 0 0 5.6999 -0.9509 2.0250 H 0 0 5.2091 0.7018 -1.8871 H 0 0 6.7622 0.0608 -1.2995 H 0 0 5.4375 -1.0546 -1.7108 H 0 0 7.0893 2.6219 0.6574 H 0 0 1.9660 1.7228 -1.8949 H 0 0 3.7221 1.4329 -1.9109 H 0 0 2.5951 0.0861 -2.2008 H 0 0 3.2271 -2.7011 -2.0062 H 0 0 0.1413 -2.1511 -1.8311 H 0 0 -0.0355 -0.3821 -1.9185 H 0 0 1.5625 -1.1295 -2.1552 H 0 0 -1.8553 2.8879 0.4283 H 0 0 0.1147 -0.3921 2.4545 H 0 0 -1.1848 -1.5965 2.6252 H 0 0 0.5024 -2.1292 2.4303 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 7 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 45 1 0 3 46 1 0 4 5 1 0 4 47 1 0 4 48 1 0 5 6 1 0 5 49 1 0 5 50 1 0 6 7 1 0 6 8 1 0 6 9 1 0 8 51 1 0 8 52 1 0 8 53 1 0 9 54 1 0 9 55 1 0 9 56 1 0 10 11 1 0 10 15 1 0 10 12 1 0 12 13 1 0 12 57 1 0 12 58 1 0 13 14 1 0 13 59 1 0 13 60 1 0 14 22 1 0 14 15 1 0 14 41 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 40 1 0 19 20 1 0 19 61 1 0 19 62 1 0 20 21 1 0 20 28 1 0 20 22 1 0 22 23 1 0 22 39 1 0 23 24 1 0 23 63 1 0 23 64 1 0 24 25 1 0 24 26 1 0 24 38 1 0 26 27 1 0 26 33 1 0 26 28 1 0 28 29 1 0 28 37 1 0 29 30 1 0 29 65 1 0 29 66 1 0 30 31 1 0 30 67 1 0 30 68 1 0 31 32 1 0 31 33 1 0 31 36 1 0 33 34 1 0 33 35 1 0 34 69 1 0 34 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 35 74 1 0 36 75 1 0 37 76 1 0 37 77 1 0 37 78 1 0 38 79 1 0 39 80 1 0 39 81 1 0 39 82 1 0 40 83 1 0 41 84 1 0 41 85 1 0 41 86 1 0 M END > Phyto_00704 > Panaxatriol $$$$ Phyto_00705 SciTegic07211614013D 46 48 0 0 0 0 999 V2000 5.9923 0.2190 1.5088 C 0 0 4.9460 -0.6964 1.1783 O 0 0 3.9071 -0.2093 0.4483 C 0 0 2.8506 -1.0436 0.0960 C 0 0 1.7972 -0.5440 -0.6528 C 0 0 1.7916 0.7837 -1.0381 C 0 0 2.8383 1.6141 -0.6829 C 0 0 3.8954 1.1204 0.0588 C 0 0 0.6419 1.3271 -1.8466 C 0 0 -0.4214 1.8533 -0.9173 C 0 0 -0.3913 3.1063 -0.5264 N 0 0 -1.2988 3.6258 0.2893 C 0 0 -2.3316 2.8864 0.7800 C 0 0 -2.4314 1.5336 0.4058 C 0 0 -3.4648 0.7071 0.8676 C 0 0 -3.5197 -0.5948 0.4576 C 0 0 -2.5463 -1.1187 -0.4067 C 0 0 -1.5257 -0.3389 -0.8683 C 0 0 -1.4485 1.0060 -0.4731 C 0 0 -2.6205 -2.4210 -0.7892 O 0 0 -1.6010 -2.8977 -1.6698 C 0 0 -4.5240 -1.3957 0.9007 O 0 0 -5.4850 -0.8057 1.7783 C 0 0 2.8548 -2.3481 0.4807 O 0 0 1.7406 -3.1469 0.0776 C 0 0 6.4357 0.6100 0.5930 H 0 0 5.5832 1.0422 2.0946 H 0 0 6.7560 -0.2968 2.0908 H 0 0 0.9783 -1.1906 -0.9316 H 0 0 2.8304 2.6507 -0.9858 H 0 0 4.7118 1.7712 0.3350 H 0 0 0.9973 2.1347 -2.4865 H 0 0 0.2238 0.5318 -2.4638 H 0 0 -1.2164 4.6648 0.5722 H 0 0 -3.0596 3.3295 1.4435 H 0 0 -4.2190 1.0999 1.5333 H 0 0 -0.7827 -0.7535 -1.5334 H 0 0 -0.6275 -2.7878 -1.1918 H 0 0 -1.7783 -3.9492 -1.8955 H 0 0 -1.6194 -2.3196 -2.5936 H 0 0 -6.2297 -1.5516 2.0560 H 0 0 -4.9831 -0.4420 2.6750 H 0 0 -5.9753 0.0268 1.2735 H 0 0 0.8233 -2.7238 0.4870 H 0 0 1.6795 -3.1626 -1.0105 H 0 0 1.8692 -4.1636 0.4491 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 6 2 0 5 29 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 19 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 34 1 0 13 14 1 0 13 35 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 36 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 37 1 0 20 21 1 0 21 38 1 0 21 39 1 0 21 40 1 0 22 23 1 0 23 41 1 0 23 42 1 0 23 43 1 0 24 25 1 0 25 44 1 0 25 45 1 0 25 46 1 0 M END > Phyto_00705 > Papaverine $$$$ Phyto_00706 SciTegic07211614013D 38 40 0 0 0 0 999 V2000 2.3759 -2.4282 -0.9462 C 0 0 1.7177 -1.8761 0.2938 C 0 0 2.1242 -0.7848 0.8750 C 0 0 3.0627 0.1590 0.1571 C 0 0 2.2116 0.8896 -0.8931 C 0 0 1.2927 1.9020 -0.2301 C 0 0 2 0 0 0 0.0565 1.5683 0.5775 C 0 0 1 0 0 0 -0.2264 2.3441 1.3335 H 0 0 -0.0320 2.0171 -0.7785 O 0 0 -0.5291 0.2146 0.9189 C 0 0 2 0 0 0 -0.0201 -0.2579 1.7495 H 0 0 -0.6719 -0.7488 -0.2683 C 0 0 1 0 0 0 0.0661 -0.6028 -1.0308 H 0 0 -0.7292 -2.2013 0.2240 C 0 0 0.5660 -2.6353 0.9074 C 0 0 -2.0715 -0.4146 -0.8176 C 0 0 -2.5612 -0.6781 -2.0271 C 0 0 -2.7394 0.2640 0.3041 C 0 0 -3.9153 0.5717 0.2927 O 0 0 -1.9265 0.4797 1.3521 O 0 0 1.9825 3.2469 0.0924 C 0 0 1.8747 -2.0334 -1.8300 H 0 0 3.4254 -2.1344 -0.9619 H 0 0 2.3031 -3.5158 -0.9426 H 0 0 1.7469 -0.4765 1.8334 H 0 0 3.8859 -0.3719 -0.3134 H 0 0 3.4725 0.8829 0.8705 H 0 0 1.6239 0.1767 -1.4661 H 0 0 2.8805 1.4174 -1.5832 H 0 0 -1.5549 -2.3020 0.9315 H 0 0 -0.9194 -2.8572 -0.6278 H 0 0 0.5134 -2.4167 1.9734 H 0 0 0.7194 -3.7047 0.7599 H 0 0 -3.5690 -0.3818 -2.2780 H 0 0 -1.9507 -1.1883 -2.7575 H 0 0 2.7173 3.4728 -0.6804 H 0 0 1.2352 4.0396 0.1261 H 0 0 2.4815 3.1767 1.0589 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 15 1 0 2 3 2 0 3 4 1 0 3 25 1 0 4 5 1 0 4 26 1 0 4 27 1 0 5 6 1 0 5 28 1 0 5 29 1 0 6 9 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 10 20 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 16 1 0 14 15 1 0 14 30 1 0 14 31 1 0 15 32 1 0 15 33 1 0 16 17 2 0 16 18 1 0 17 34 1 0 17 35 1 0 18 19 2 0 18 20 1 0 21 36 1 0 21 37 1 0 21 38 1 0 M END > Phyto_00706 > Parthenolide $$$$ Phyto_00707 SciTegic07211614013D 42 44 0 0 0 0 999 V2000 -3.4841 0.2503 0.7565 C 0 0 -2.3069 0.0159 -0.1977 C 0 0 1 0 0 0 -2.6837 -0.5110 -1.0731 H 0 0 -1.7210 1.3620 -0.6221 C 0 0 -0.4628 1.1812 -1.4577 C 0 0 0.5650 0.2494 -0.8438 C 0 0 2 0 0 0 -0.0823 -1.0875 -0.4589 C 0 0 2 0 0 0 -1.2306 -0.8063 0.5115 C 0 0 1 0 0 0 -1.6551 -1.7459 0.8604 H 0 0 -0.6903 -0.0137 1.7067 C 0 0 0.8395 0.0476 1.6283 C 0 0 2 0 0 0 1.2305 0.5363 2.5181 H 0 0 1.2705 0.8228 0.3812 C 0 0 2.7900 0.6619 0.1885 C 0 0 0.9942 2.3114 0.5786 C 0 0 1.3608 -1.3910 1.5596 C 0 0 0.9536 -1.9935 0.2144 C 0 0 -0.5946 -1.7989 -1.7118 C 0 0 1.5698 -0.0282 -1.8410 O 0 0 -3.1362 0.7903 1.6370 H 0 0 -4.2510 0.8365 0.2502 H 0 0 -3.9021 -0.7094 1.0604 H 0 0 -2.4744 1.8836 -1.2343 H 0 0 -1.5373 1.9782 0.2526 H 0 0 -0.7670 0.7712 -2.4406 H 0 0 -0.0249 2.1542 -1.6964 H 0 0 -1.0995 0.9889 1.7246 H 0 0 -0.9730 -0.5310 2.6289 H 0 0 3.1016 1.2002 -0.7067 H 0 0 3.3111 1.0670 1.0559 H 0 0 3.0325 -0.3951 0.0797 H 0 0 -0.0560 2.4555 0.8326 H 0 0 1.6190 2.6930 1.3862 H 0 0 1.2222 2.8485 -0.3421 H 0 0 0.8917 -1.9712 2.3622 H 0 0 2.4348 -1.4266 1.6878 H 0 0 0.5135 -2.9788 0.3789 H 0 0 1.8271 -2.0936 -0.4264 H 0 0 -1.0524 -2.7470 -1.4297 H 0 0 -1.3347 -1.1717 -2.2087 H 0 0 0.2381 -1.9851 -2.3900 H 0 0 2.0412 0.7562 -2.1534 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 8 1 0 2 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 25 1 0 5 26 1 0 6 13 1 0 6 7 1 0 6 19 1 0 7 17 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 13 1 0 11 16 1 0 13 14 1 0 13 15 1 0 14 29 1 0 14 30 1 0 14 31 1 0 15 32 1 0 15 33 1 0 15 34 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 18 41 1 0 19 42 1 0 M END > Phyto_00707 > Patchouli alcohol $$$$ Phyto_00708 SciTegic07211614013D 37 39 0 0 0 0 999 V2000 7.3686 0.3693 0.1187 C 0 0 6.5045 -0.7688 0.1021 O 0 0 5.1689 -0.5281 0.0680 C 0 0 4.2736 -1.5909 0.0504 C 0 0 2.9178 -1.3512 0.0153 C 0 0 2.4427 -0.0369 -0.0025 C 0 0 3.3468 1.0290 0.0095 C 0 0 4.7008 0.7803 0.0504 C 0 0 0.9914 0.2246 -0.0400 C 0 0 0.5594 1.5145 -0.0567 C 0 0 -0.8288 1.7850 -0.0922 C 0 0 -1.2514 2.9298 -0.1083 O 0 0 -1.7441 0.6312 -0.1093 C 0 0 -3.1322 0.8060 -0.1501 C 0 0 -3.9596 -0.3057 -0.1595 C 0 0 -3.4096 -1.5859 -0.1395 C 0 0 -2.0354 -1.7629 -0.1053 C 0 0 -1.1933 -0.6623 -0.0897 C 0 0 0.1477 -0.8192 -0.0555 O 0 0 -4.2278 -2.6701 -0.1541 O 0 0 -5.3114 -0.1469 -0.1940 O 0 0 -5.9872 -0.0650 1.0624 C 0 0 -3.6643 2.0555 -0.1749 O 0 0 7.2012 0.9656 -0.7783 H 0 0 7.1572 0.9732 1.0011 H 0 0 8.4064 0.0372 0.1458 H 0 0 4.6415 -2.6062 0.0638 H 0 0 2.2227 -2.1777 0.0013 H 0 0 2.9841 2.0461 -0.0091 H 0 0 5.4000 1.6033 0.0646 H 0 0 1.2713 2.3265 -0.0432 H 0 0 -1.6203 -2.7599 -0.0904 H 0 0 -4.4429 -2.9886 -1.0415 H 0 0 -7.0566 0.0603 0.8923 H 0 0 -5.6065 0.7875 1.6249 H 0 0 -5.8142 -0.9803 1.6284 H 0 0 -3.8397 2.4257 0.7011 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 27 1 0 5 6 2 0 5 28 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 29 1 0 8 30 1 0 9 19 1 0 9 10 2 0 10 11 1 0 10 31 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 23 1 0 15 16 2 0 15 21 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 32 1 0 18 19 1 0 20 33 1 0 21 22 1 0 22 34 1 0 22 35 1 0 22 36 1 0 23 37 1 0 M END > Phyto_00708 > Pectolinarigenin $$$$ Phyto_00709 SciTegic07211614013D 78 82 0 0 0 0 999 V2000 -3.5611 4.8734 -1.3442 C 0 0 -2.4790 3.9190 -0.8351 C 0 0 1 0 0 0 -2.7866 2.8895 -1.0188 H 0 0 -1.1652 4.1983 -1.5696 C 0 0 1 0 0 0 -0.8787 5.2394 -1.4204 H 0 0 -0.0727 3.2806 -1.0124 C 0 0 2 0 0 0 -0.3359 2.2408 -1.2065 H 0 0 0.0467 3.5055 0.4983 C 0 0 2 0 0 0 0.7833 2.8170 0.9123 H 0 0 -1.3141 3.2530 1.1527 C 0 0 1 0 0 0 -1.2460 3.4530 2.2220 H 0 0 -2.2905 4.1169 0.5676 O 0 0 -1.6971 1.8919 0.9459 O 0 0 -2.9040 1.5197 1.6144 C 0 0 -3.2155 0.0501 1.3241 C 0 0 2 0 0 0 -3.2488 -0.1085 0.2462 H 0 0 -4.5705 -0.3151 1.9360 C 0 0 2 0 0 0 -4.5513 -0.1174 3.0077 H 0 0 -4.8474 -1.8019 1.6932 C 0 0 1 0 0 0 -4.9162 -1.9899 0.6218 H 0 0 -3.7007 -2.6269 2.2856 C 0 0 2 0 0 0 -3.6633 -2.4780 3.3647 H 0 0 -2.3794 -2.1724 1.6602 C 0 0 2 0 0 0 -1.5551 -2.7266 2.1092 H 0 0 -2.1982 -0.7746 1.8960 O 0 0 -2.4087 -2.4185 0.2529 O 0 0 -1.2408 -2.2669 -0.4241 C 0 0 -1.2041 -2.4982 -1.7977 C 0 0 -0.0178 -2.3416 -2.4970 C 0 0 1.1408 -1.9594 -1.8110 C 0 0 1.1006 -1.7322 -0.4241 C 0 0 -0.0953 -1.8892 0.2587 C 0 0 2.2248 -1.3646 0.2277 O 0 0 3.3988 -1.2033 -0.4028 C 0 0 3.5428 -1.3985 -1.7414 C 0 0 2.4232 -1.7862 -2.5144 C 0 0 2.5164 -1.9703 -3.7173 O 0 0 4.5781 -0.7998 0.3861 C 0 0 5.8159 -0.6302 -0.2406 C 0 0 6.9132 -0.2482 0.4989 C 0 0 6.7935 -0.0422 1.8681 C 0 0 5.5658 -0.2148 2.4960 C 0 0 4.4622 -0.5915 1.7633 C 0 0 7.8791 0.3283 2.5942 O 0 0 9.1098 0.4880 1.8858 C 0 0 0.0210 -2.5611 -3.8369 O 0 0 -2.3360 -2.8738 -2.4545 O 0 0 -3.1574 -1.8296 -2.9809 C 0 0 -3.9122 -4.0114 2.0016 O 0 0 -6.0759 -2.1686 2.3245 O 0 0 -5.5974 0.4680 1.3242 O 0 0 0.4551 4.8516 0.7498 O 0 0 1.1740 3.5852 -1.6409 O 0 0 -1.3354 3.9452 -2.9656 O 0 0 -3.2532 5.9028 -1.1608 H 0 0 -3.7048 4.7222 -2.4141 H 0 0 -4.4962 4.6750 -0.8204 H 0 0 -3.7242 2.1424 1.2571 H 0 0 -2.7825 1.6600 2.6885 H 0 0 -0.1347 -1.7166 1.3241 H 0 0 4.5054 -1.2589 -2.2107 H 0 0 5.9108 -0.7944 -1.3038 H 0 0 7.8691 -0.1130 0.0148 H 0 0 5.4772 -0.0537 3.5603 H 0 0 3.5085 -0.7255 2.2521 H 0 0 9.3819 -0.4557 1.4130 H 0 0 8.9922 1.2565 1.1219 H 0 0 9.8940 0.7848 2.5822 H 0 0 0.2267 -3.4741 -4.0801 H 0 0 -4.0242 -2.2649 -3.4782 H 0 0 -3.4908 -1.1847 -2.1678 H 0 0 -2.5837 -1.2427 -3.6982 H 0 0 -3.2199 -4.5933 2.3440 H 0 0 -6.3139 -3.0990 2.2111 H 0 0 -6.4845 0.2883 1.6645 H 0 0 0.5461 5.0662 1.6883 H 0 0 1.9122 3.0406 -1.3350 H 0 0 -2.0167 4.4892 -3.3838 H 0 0 1 2 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 54 1 0 6 7 1 0 6 8 1 0 6 53 1 0 8 9 1 0 8 10 1 0 8 52 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 58 1 0 14 59 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 51 1 0 19 20 1 0 19 21 1 0 19 50 1 0 21 22 1 0 21 23 1 0 21 49 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 32 1 0 27 28 2 0 28 29 1 0 28 47 1 0 29 30 2 0 29 46 1 0 30 36 1 0 30 31 1 0 31 32 2 0 31 33 1 0 32 60 1 0 33 34 1 0 34 35 2 0 34 38 1 0 35 36 1 0 35 61 1 0 36 37 2 0 38 43 1 0 38 39 2 0 39 40 1 0 39 62 1 0 40 41 2 0 40 63 1 0 41 42 1 0 41 44 1 0 42 43 2 0 42 64 1 0 43 65 1 0 44 45 1 0 45 66 1 0 45 67 1 0 45 68 1 0 46 69 1 0 47 48 1 0 48 70 1 0 48 71 1 0 48 72 1 0 49 73 1 0 50 74 1 0 51 75 1 0 52 76 1 0 53 77 1 0 54 78 1 0 M END > Phyto_00709 > Pectolinarin $$$$ Phyto_00710 SciTegic07211614013D 76 81 0 0 0 0 999 V2000 4.9524 -2.8345 -1.5994 C 0 0 5.3326 -2.6937 -0.1241 C 0 0 1 0 0 0 5.7710 -3.6264 0.2307 H 0 0 6.3446 -1.5553 0.0414 C 0 0 5.6971 -0.2508 -0.4261 C 0 0 4.4229 0.0153 0.3818 C 0 0 1 0 0 0 4.6790 0.1392 1.4341 H 0 0 3.7854 1.3059 -0.1446 C 0 0 1 0 0 0 2.4859 1.5818 0.6112 C 0 0 1 0 0 0 2.7011 1.7116 1.6718 H 0 0 1.8169 2.8411 0.0600 C 0 0 0.4399 2.4843 -0.5009 C 0 0 -0.4407 1.9025 0.6073 C 0 0 2 0 0 0 -0.6217 2.6425 1.3869 H 0 0 0.2510 0.6455 1.1896 C 0 0 2 0 0 0 0.4611 0.7842 2.2502 H 0 0 1.5448 0.3863 0.4208 C 0 0 2 0 0 0 1.3216 0.2618 -0.6388 H 0 0 2.2318 -0.8674 0.9603 C 0 0 3.4890 -1.1060 0.2345 N 0 0 4.0853 -2.3692 0.6973 C 0 0 -0.7249 -0.5396 0.9653 C 0 0 -2.0878 0.1556 0.8755 C 0 0 1 0 0 0 -2.4281 0.4522 1.8677 H 0 0 -1.7501 1.3970 0.0062 C 0 0 1 0 0 0 -1.5877 1.0908 -1.0272 H 0 0 -2.9355 2.3394 0.0838 C 0 0 -4.1319 1.6239 -0.5660 C 0 0 1 0 0 0 -3.9110 1.4437 -1.6180 H 0 0 -4.4229 0.2925 0.1177 C 0 0 2 0 0 0 -4.7399 0.4950 1.1407 H 0 0 -3.1790 -0.6094 0.1518 C 0 0 2 0 0 0 -3.5161 -1.8981 0.9032 C 0 0 -4.6494 -2.6282 0.1792 C 0 0 -5.8871 -1.7305 0.1289 C 0 0 1 0 0 0 -6.2055 -1.4937 1.1441 H 0 0 -5.5507 -0.4360 -0.6144 C 0 0 -6.9415 -2.4113 -0.5542 O 0 0 -2.7198 -0.9449 -1.2686 C 0 0 -5.2854 2.4617 -0.4678 O 0 0 4.7529 2.4728 0.0631 C 0 0 3.5040 1.1635 -1.5384 O 0 0 4.5183 -1.8996 -1.9536 H 0 0 5.8430 -3.0659 -2.1836 H 0 0 4.2250 -3.6385 -1.7120 H 0 0 6.6275 -1.4671 1.0903 H 0 0 7.2287 -1.7614 -0.5620 H 0 0 5.4455 -0.3305 -1.4837 H 0 0 6.3961 0.5731 -0.2822 H 0 0 2.4341 3.2627 -0.7334 H 0 0 1.7047 3.5727 0.8602 H 0 0 0.5530 1.7485 -1.2971 H 0 0 -0.0304 3.3815 -0.9034 H 0 0 2.4466 -0.7341 2.0206 H 0 0 1.5716 -1.7251 0.8319 H 0 0 4.3588 -2.2760 1.7483 H 0 0 3.3598 -3.1746 0.5827 H 0 0 -0.4944 -1.0590 0.0352 H 0 0 -0.6950 -1.2294 1.8087 H 0 0 -2.7144 3.2589 -0.4582 H 0 0 -3.1608 2.5670 1.1257 H 0 0 -2.6352 -2.5391 0.9388 H 0 0 -3.8303 -1.6553 1.9183 H 0 0 -4.3351 -2.8704 -0.8360 H 0 0 -4.8893 -3.5472 0.7141 H 0 0 -5.2319 -0.6721 -1.6297 H 0 0 -6.4332 0.2027 -0.6498 H 0 0 -7.2083 -3.2420 -0.1373 H 0 0 -1.7618 -1.4633 -1.2278 H 0 0 -3.4597 -1.5859 -1.7478 H 0 0 -2.6106 -0.0243 -1.8420 H 0 0 -5.1777 3.3293 -0.8809 H 0 0 4.9670 2.5825 1.1262 H 0 0 5.6799 2.2765 -0.4758 H 0 0 4.3013 3.3907 -0.3132 H 0 0 4.2845 0.9863 -2.0810 H 0 0 1 2 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 3 1 0 2 21 1 0 2 4 1 0 4 5 1 0 4 46 1 0 4 47 1 0 5 6 1 0 5 48 1 0 5 49 1 0 6 7 1 0 6 20 1 0 6 8 1 0 8 9 1 0 8 41 1 0 8 42 1 0 9 10 1 0 9 17 1 0 9 11 1 0 11 12 1 0 11 50 1 0 11 51 1 0 12 13 1 0 12 52 1 0 12 53 1 0 13 14 1 0 13 25 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 22 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 54 1 0 19 55 1 0 20 21 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 58 1 0 22 59 1 0 23 24 1 0 23 32 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 60 1 0 27 61 1 0 28 29 1 0 28 30 1 0 28 40 1 0 30 31 1 0 30 37 1 0 30 32 1 0 32 33 1 0 32 39 1 0 33 34 1 0 33 62 1 0 33 63 1 0 34 35 1 0 34 64 1 0 34 65 1 0 35 36 1 0 35 37 1 0 35 38 1 0 37 66 1 0 37 67 1 0 38 68 1 0 39 69 1 0 39 70 1 0 39 71 1 0 40 72 1 0 41 73 1 0 41 74 1 0 41 75 1 0 42 76 1 0 M END > Phyto_00710 > Peimine $$$$ Phyto_00711 SciTegic07211614013D 74 79 0 0 0 0 999 V2000 4.6108 3.1597 1.0820 C 0 0 5.2942 2.5467 -0.1419 C 0 0 1 0 0 0 5.9041 3.3027 -0.6365 H 0 0 6.1821 1.3779 0.2977 C 0 0 5.3011 0.3144 0.9552 C 0 0 4.2231 -0.1486 -0.0302 C 0 0 1 0 0 0 4.6965 -0.6095 -0.8971 H 0 0 3.3396 -1.1808 0.6793 C 0 0 1 0 0 0 2.2224 -1.6346 -0.2609 C 0 0 1 0 0 0 2.6535 -2.1308 -1.1304 H 0 0 1.2904 -2.6017 0.4752 C 0 0 0.2685 -3.1296 -0.5255 C 0 0 -0.5067 -2.0399 -1.2039 C 0 0 2 0 0 0 -0.9375 -2.4590 -2.1133 H 0 0 0.2656 -0.7857 -1.6126 C 0 0 2 0 0 0 0.6489 -0.9066 -2.6258 H 0 0 1.4113 -0.4186 -0.6946 C 0 0 2 0 0 0 0.9895 0.0530 0.1929 H 0 0 2.3418 0.5784 -1.3860 C 0 0 3.4118 0.9938 -0.4648 N 0 0 4.2370 2.0253 -1.1143 C 0 0 -0.7676 0.3786 -1.5823 C 0 0 -2.0944 -0.2679 -1.1930 C 0 0 1 0 0 0 -2.6195 -0.5977 -2.0894 H 0 0 -1.6641 -1.5082 -0.3573 C 0 0 1 0 0 0 -1.3234 -1.2100 0.6342 H 0 0 -2.8720 -2.4273 -0.2573 C 0 0 -3.9801 -1.6193 0.4050 C 0 0 -4.5844 -2.0685 1.3492 O 0 0 -4.3119 -0.2523 -0.1332 C 0 0 2 0 0 0 -4.8133 -0.3687 -1.0939 H 0 0 -3.0218 0.5624 -0.3356 C 0 0 2 0 0 0 -3.3779 1.8917 -0.9974 C 0 0 -4.3171 2.6708 -0.0716 C 0 0 -5.5889 1.8622 0.1851 C 0 0 1 0 0 0 -6.1085 1.6960 -0.7585 H 0 0 -5.2326 0.5114 0.8142 C 0 0 -6.4417 2.5884 1.0724 O 0 0 -2.3652 0.8261 1.0209 C 0 0 4.1892 -2.3883 1.0807 C 0 0 2.7672 -0.5930 1.8493 O 0 0 5.3679 3.5214 1.7778 H 0 0 3.9797 3.9909 0.7675 H 0 0 3.9980 2.4036 1.5728 H 0 0 6.9244 1.7314 1.0133 H 0 0 6.6850 0.9508 -0.5700 H 0 0 4.8254 0.7351 1.8412 H 0 0 5.9172 -0.5369 1.2445 H 0 0 0.7785 -2.0771 1.2819 H 0 0 1.8683 -3.4310 0.8831 H 0 0 -0.4296 -3.7828 -0.0020 H 0 0 0.7898 -3.7135 -1.2840 H 0 0 1.7683 1.4535 -1.6915 H 0 0 2.7839 0.1132 -2.2670 H 0 0 3.5997 2.8507 -1.4316 H 0 0 4.7292 1.5956 -1.9868 H 0 0 -0.8464 0.8395 -2.5668 H 0 0 -0.4773 1.1220 -0.8398 H 0 0 -2.6292 -3.2976 0.3524 H 0 0 -3.1849 -2.7444 -1.2521 H 0 0 -2.4696 2.4700 -1.1666 H 0 0 -3.8758 1.7041 -1.9487 H 0 0 -3.8135 2.8633 0.8758 H 0 0 -4.5817 3.6190 -0.5396 H 0 0 -4.7212 0.6740 1.7629 H 0 0 -6.1426 -0.0646 0.9820 H 0 0 -6.7153 3.4526 0.7356 H 0 0 -1.3768 1.2595 0.8680 H 0 0 -2.9811 1.5192 1.5941 H 0 0 -2.2700 -0.1123 1.5670 H 0 0 4.6250 -2.8386 0.1888 H 0 0 4.9858 -2.0654 1.7510 H 0 0 3.5621 -3.1212 1.5883 H 0 0 3.4190 -0.2814 2.4920 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 3 1 0 2 21 1 0 2 4 1 0 4 5 1 0 4 45 1 0 4 46 1 0 5 6 1 0 5 47 1 0 5 48 1 0 6 7 1 0 6 20 1 0 6 8 1 0 8 9 1 0 8 40 1 0 8 41 1 0 9 10 1 0 9 17 1 0 9 11 1 0 11 12 1 0 11 49 1 0 11 50 1 0 12 13 1 0 12 51 1 0 12 52 1 0 13 14 1 0 13 25 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 22 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 53 1 0 19 54 1 0 20 21 1 0 21 55 1 0 21 56 1 0 22 23 1 0 22 57 1 0 22 58 1 0 23 24 1 0 23 32 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 59 1 0 27 60 1 0 28 29 2 0 28 30 1 0 30 31 1 0 30 37 1 0 30 32 1 0 32 33 1 0 32 39 1 0 33 34 1 0 33 61 1 0 33 62 1 0 34 35 1 0 34 63 1 0 34 64 1 0 35 36 1 0 35 37 1 0 35 38 1 0 37 65 1 0 37 66 1 0 38 67 1 0 39 68 1 0 39 69 1 0 39 70 1 0 40 71 1 0 40 72 1 0 40 73 1 0 41 74 1 0 M END > Phyto_00711 > Peiminine $$$$ Phyto_00712 SciTegic07211614013D 31 33 0 0 0 0 999 V2000 2.4912 -1.0346 -0.8172 C 0 0 3.8435 -1.2988 -0.7999 C 0 0 4.6848 -0.5698 0.0313 C 0 0 4.1672 0.4306 0.8445 C 0 0 2.8167 0.7036 0.8290 C 0 0 1.9683 -0.0265 -0.0053 C 0 0 0.5178 0.2632 -0.0244 C 0 0 0.0992 1.6013 -0.1385 C 0 0 -1.2556 1.8533 -0.1538 C 0 0 -2.0862 0.7177 -0.0531 C 0 0 -3.4886 0.8291 -0.0580 C 0 0 -4.2562 -0.2978 0.0413 C 0 0 -3.6594 -1.5552 0.1526 C 0 0 -2.2885 -1.6925 0.1549 C 0 0 -1.4720 -0.5557 0.0541 C 0 0 -0.2588 -0.6602 0.0583 O 0 3 -4.4423 -2.6601 0.2556 O 0 0 -4.0763 2.0485 -0.1611 O 0 0 1.0020 2.6134 -0.2297 O 0 0 6.0162 -0.8361 0.0492 O 0 0 1.8372 -1.6042 -1.4609 H 0 0 4.2493 -2.0757 -1.4308 H 0 0 4.8243 0.9952 1.4894 H 0 0 2.4150 1.4812 1.4618 H 0 0 -1.6547 2.8533 -0.2384 H 0 0 -5.3330 -0.2143 0.0381 H 0 0 -1.8431 -2.6729 0.2372 H 0 0 -4.6726 -3.0597 -0.5943 H 0 0 -4.2439 2.4775 0.6892 H 0 0 1.2597 2.8301 -1.1362 H 0 0 6.2752 -1.5033 0.6995 H 0 0 1 6 1 0 1 2 2 0 1 21 1 0 2 3 1 0 2 22 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 23 1 0 5 6 2 0 5 24 1 0 6 7 1 0 7 16 1 0 7 8 2 0 8 9 1 0 8 19 1 0 9 10 2 0 9 25 1 0 10 15 1 0 10 11 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 26 1 0 13 14 2 0 13 17 1 0 14 15 1 0 14 27 1 0 15 16 2 0 17 28 1 0 18 29 1 0 19 30 1 0 20 31 1 0 M CHG 1 16 1 M END > Phyto_00712 > Pelargonidin $$$$ Phyto_00713 SciTegic07211614013D 73 77 0 0 0 0 999 V2000 4.6986 -1.3933 -0.9725 C 0 0 6.0528 -1.6138 -1.1001 C 0 0 6.6787 -2.5749 -0.3161 C 0 0 5.9433 -3.3139 0.6021 C 0 0 4.5897 -3.0955 0.7387 C 0 0 3.9573 -2.1303 -0.0471 C 0 0 2.5043 -1.8933 0.0961 C 0 0 2.0463 -0.5690 0.2199 C 0 0 0.6896 -0.3663 0.3525 C 0 0 -0.1024 -1.5335 0.3499 C 0 0 -1.5022 -1.4733 0.4771 C 0 0 -2.2317 -2.6294 0.4696 C 0 0 -1.5987 -3.8669 0.3370 C 0 0 -0.2295 -3.9538 0.2105 C 0 0 0.5484 -2.7859 0.2144 C 0 0 1.7595 -2.8462 0.1031 O 0 3 -2.3441 -5.0021 0.3322 O 0 0 -2.1249 -0.2740 0.6073 O 0 0 -3.5483 -0.2922 0.7316 C 0 0 1 0 0 0 -3.8324 -0.9376 1.5627 H 0 0 -4.0563 1.1284 0.9916 C 0 0 1 0 0 0 -3.7377 1.7833 0.1806 H 0 0 -5.5863 1.1100 1.0636 C 0 0 2 0 0 0 -5.9043 0.4947 1.9052 H 0 0 -6.1407 0.5235 -0.2383 C 0 0 1 0 0 0 -5.8652 1.1668 -1.0740 H 0 0 -5.5522 -0.8737 -0.4508 C 0 0 2 0 0 0 -5.8627 -1.5268 0.3648 H 0 0 -4.1259 -0.7896 -0.4771 O 0 0 -6.0547 -1.4423 -1.7793 C 0 0 -5.6003 -2.7895 -1.9232 O 0 0 -7.5644 0.4343 -0.1536 O 0 0 -6.0730 2.4429 1.2329 O 0 0 -3.5245 1.6068 2.2287 O 0 0 2.9140 0.4772 0.2086 O 0 0 2.3545 1.7856 0.3400 C 0 0 1 0 0 0 1.7460 1.8317 1.2431 H 0 0 3.4826 2.8165 0.4313 C 0 0 1 0 0 0 4.1155 2.7431 -0.4531 H 0 0 2.8755 4.2205 0.5112 C 0 0 2 0 0 0 2.2836 4.3105 1.4221 H 0 0 1.9783 4.4471 -0.7095 C 0 0 1 0 0 0 2.5810 4.4078 -1.6168 H 0 0 0.9083 3.3532 -0.7567 C 0 0 2 0 0 0 0.2807 3.4200 0.1320 H 0 0 1.5402 2.0722 -0.7988 O 0 0 0.0449 3.5376 -2.0063 C 0 0 -1.0241 2.5895 -1.9908 O 0 0 1.3494 5.7263 -0.6090 O 0 0 3.9217 5.1938 0.5228 O 0 0 4.2650 2.5659 1.6005 O 0 0 8.0126 -2.7928 -0.4479 O 0 0 4.2120 -0.6487 -1.5849 H 0 0 6.6277 -1.0412 -1.8128 H 0 0 6.4331 -4.0607 1.2094 H 0 0 4.0187 -3.6701 1.4529 H 0 0 0.2611 0.6205 0.4475 H 0 0 -3.3063 -2.5852 0.5674 H 0 0 0.2442 -4.9190 0.1088 H 0 0 -2.4823 -5.3856 1.2091 H 0 0 -7.1444 -1.4230 -1.7939 H 0 0 -5.6696 -0.8392 -2.6016 H 0 0 -5.8822 -3.2141 -2.7449 H 0 0 -8.0042 1.2841 -0.0140 H 0 0 -5.7554 2.8786 2.0356 H 0 0 -2.5585 1.6405 2.2547 H 0 0 -0.3652 4.5474 -2.0188 H 0 0 0.6554 3.3823 -2.8959 H 0 0 -1.6134 2.6487 -2.7552 H 0 0 1.9693 6.4674 -0.5696 H 0 0 4.5331 5.1052 1.2667 H 0 0 4.6765 1.6910 1.6184 H 0 0 8.2381 -3.4652 -1.1052 H 0 0 1 6 1 0 1 2 2 0 1 53 1 0 2 3 1 0 2 54 1 0 3 4 2 0 3 52 1 0 4 5 1 0 4 55 1 0 5 6 2 0 5 56 1 0 6 7 1 0 7 16 1 0 7 8 2 0 8 9 1 0 8 35 1 0 9 10 2 0 9 57 1 0 10 15 1 0 10 11 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 58 1 0 13 14 2 0 13 17 1 0 14 15 1 0 14 59 1 0 15 16 2 0 17 60 1 0 18 19 1 0 19 20 1 0 19 29 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 34 1 0 23 24 1 0 23 25 1 0 23 33 1 0 25 26 1 0 25 27 1 0 25 32 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 1 0 30 61 1 0 30 62 1 0 31 63 1 0 32 64 1 0 33 65 1 0 34 66 1 0 35 36 1 0 36 37 1 0 36 46 1 0 36 38 1 0 38 39 1 0 38 40 1 0 38 51 1 0 40 41 1 0 40 42 1 0 40 50 1 0 42 43 1 0 42 44 1 0 42 49 1 0 44 45 1 0 44 46 1 0 44 47 1 0 47 48 1 0 47 67 1 0 47 68 1 0 48 69 1 0 49 70 1 0 50 71 1 0 51 72 1 0 52 73 1 0 M CHG 1 16 1 M END > Phyto_00713 > Pelargonidin 3,5-diglucoside $$$$ Phyto_00714 SciTegic07211614013D 35 37 0 0 0 0 999 V2000 -3.4683 2.7397 -1.4553 C 0 0 -4.2487 1.7742 -0.7476 O 0 0 -3.5818 0.7237 -0.1988 C 0 0 -4.2811 -0.2545 0.5054 C 0 0 -3.6039 -1.3302 1.0619 C 0 0 -2.2350 -1.4296 0.9301 C 0 0 -1.5287 -0.4531 0.2259 C 0 0 -2.2102 0.6263 -0.3390 C 0 0 -0.0608 -0.5615 0.0790 C 0 0 0.4868 -1.7913 -0.3290 C 0 0 1.8557 -1.8733 -0.4658 C 0 0 2.5682 -0.6938 -0.1645 C 0 0 3.9711 -0.6380 -0.2553 C 0 0 4.6219 0.5257 0.0465 C 0 0 3.9058 1.6568 0.4434 C 0 0 2.5317 1.6291 0.5401 C 0 0 1.8333 0.4501 0.2377 C 0 0 0.6190 0.4094 0.3195 O 0 3 4.5740 2.8016 0.7387 O 0 0 4.6744 -1.7336 -0.6400 O 0 0 -0.3091 -2.8630 -0.5851 O 0 0 -5.6296 -0.1579 0.6422 O 0 0 -2.7344 3.1793 -0.7799 H 0 0 -2.9539 2.2539 -2.2845 H 0 0 -4.1214 3.5223 -1.8414 H 0 0 -4.1496 -2.0888 1.6033 H 0 0 -1.7097 -2.2655 1.3680 H 0 0 -1.6668 1.3838 -0.8842 H 0 0 2.3502 -2.7813 -0.7778 H 0 0 5.6987 0.5706 -0.0229 H 0 0 1.9931 2.5130 0.8483 H 0 0 4.7031 3.3883 -0.0191 H 0 0 4.8134 -1.7964 -1.5949 H 0 0 -0.6054 -2.9224 -1.5036 H 0 0 -6.1286 -0.5897 -0.0647 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 22 1 0 5 6 2 0 5 26 1 0 6 7 1 0 6 27 1 0 7 8 2 0 7 9 1 0 8 28 1 0 9 18 1 0 9 10 2 0 10 11 1 0 10 21 1 0 11 12 2 0 11 29 1 0 12 17 1 0 12 13 1 0 13 14 2 0 13 20 1 0 14 15 1 0 14 30 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 31 1 0 17 18 2 0 19 32 1 0 20 33 1 0 21 34 1 0 22 35 1 0 M CHG 1 18 1 M END > Phyto_00714 > Peonidin $$$$ Phyto_00715 SciTegic07211614013D 56 59 0 0 0 0 999 V2000 5.8363 -1.5647 -1.4668 C 0 0 5.3493 -2.5767 -0.5832 O 0 0 4.1606 -2.3385 0.0331 C 0 0 3.6274 -3.2832 0.9076 C 0 0 2.4150 -3.0425 1.5381 C 0 0 1.7329 -1.8677 1.3018 C 0 0 2.2617 -0.9173 0.4268 C 0 0 3.4786 -1.1615 -0.2121 C 0 0 1.5310 0.3434 0.1725 C 0 0 0.1579 0.2783 -0.1258 C 0 0 -0.5061 1.4619 -0.3657 C 0 0 0.2800 2.6294 -0.2724 C 0 0 -0.2701 3.9062 -0.4876 C 0 0 0.5291 5.0112 -0.3918 C 0 0 1.8847 4.8818 -0.0831 C 0 0 2.4483 3.6433 0.1327 C 0 0 1.6555 2.4890 0.0420 C 0 0 2.1390 1.3873 0.2300 O 0 3 2.6592 5.9938 0.0063 O 0 0 -1.5870 4.0403 -0.7891 O 0 0 -0.4921 -0.9142 -0.1812 O 0 0 -1.8865 -0.8793 -0.4915 C 0 0 1 0 0 0 -2.0371 -0.3429 -1.4284 H 0 0 -2.4144 -2.3094 -0.6316 C 0 0 1 0 0 0 -2.2277 -2.8586 0.2913 H 0 0 -3.9210 -2.2648 -0.9048 C 0 0 2 0 0 0 -4.1049 -1.7590 -1.8526 H 0 0 -4.6116 -1.4985 0.2275 C 0 0 1 0 0 0 -4.4702 -2.0319 1.1675 H 0 0 -3.9988 -0.0996 0.3344 C 0 0 2 0 0 0 -4.1770 0.4469 -0.5917 H 0 0 -2.5919 -0.2131 0.5576 O 0 0 -4.6419 0.6513 1.5021 C 0 0 -4.1553 1.9946 1.5303 O 0 0 -6.0084 -1.3878 -0.0533 O 0 0 -4.4357 -3.5966 -0.9640 O 0 0 -1.7513 -2.9604 -1.7172 O 0 0 4.2959 -4.4425 1.1432 O 0 0 5.1166 -1.4066 -2.2699 H 0 0 5.9741 -0.6354 -0.9141 H 0 0 6.7898 -1.8803 -1.8903 H 0 0 2.0048 -3.7768 2.2156 H 0 0 0.7892 -1.6830 1.7935 H 0 0 3.8885 -0.4303 -0.8931 H 0 0 -1.5586 1.4937 -0.6057 H 0 0 0.1086 5.9922 -0.5567 H 0 0 3.4985 3.5609 0.3710 H 0 0 2.6936 6.3790 0.8926 H 0 0 -2.1591 4.1420 -0.0161 H 0 0 -5.7246 0.6596 1.3766 H 0 0 -4.3884 0.1533 2.4379 H 0 0 -4.5215 2.5306 2.2471 H 0 0 -6.4609 -2.2381 -0.1392 H 0 0 -4.0418 -4.1399 -1.6603 H 0 0 -0.7923 -3.0242 -1.6108 H 0 0 4.0635 -5.1604 0.5384 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 38 1 0 5 6 2 0 5 42 1 0 6 7 1 0 6 43 1 0 7 8 2 0 7 9 1 0 8 44 1 0 9 18 1 0 9 10 2 0 10 11 1 0 10 21 1 0 11 12 2 0 11 45 1 0 12 17 1 0 12 13 1 0 13 14 2 0 13 20 1 0 14 15 1 0 14 46 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 47 1 0 17 18 2 0 19 48 1 0 20 49 1 0 21 22 1 0 22 23 1 0 22 32 1 0 22 24 1 0 24 25 1 0 24 26 1 0 24 37 1 0 26 27 1 0 26 28 1 0 26 36 1 0 28 29 1 0 28 30 1 0 28 35 1 0 30 31 1 0 30 32 1 0 30 33 1 0 33 34 1 0 33 50 1 0 33 51 1 0 34 52 1 0 35 53 1 0 36 54 1 0 37 55 1 0 38 56 1 0 M CHG 1 18 1 M END > Phyto_00715 > Peonidin 3-glucoside $$$$ Phyto_00716 SciTegic07211614013D 57 60 0 0 0 0 999 V2000 5.8533 -0.7380 -1.7079 C 0 0 5.4971 -1.8363 -0.8659 O 0 0 4.3037 -1.7563 -0.2186 C 0 0 3.4969 -0.6464 -0.3915 C 0 0 2.2723 -0.5646 0.2735 C 0 0 1.8673 -1.6011 1.1157 C 0 0 2.6749 -2.7120 1.2813 C 0 0 3.8954 -2.7913 0.6178 C 0 0 4.6902 -3.8816 0.7863 O 0 0 2.2782 -3.7249 2.0975 O 0 0 1.4079 0.6217 0.0906 C 0 0 0.0431 0.4249 -0.1877 C 0 0 -0.7467 1.5410 -0.3600 C 0 0 -0.0857 2.7799 -0.2259 C 0 0 -0.7718 3.9995 -0.3709 C 0 0 -0.0921 5.1776 -0.2332 C 0 0 1.2750 5.1790 0.0508 C 0 0 1.9705 3.9987 0.1982 C 0 0 1.3025 2.7721 0.0625 C 0 0 1.9031 1.7206 0.1902 O 0 3 1.9292 6.3617 0.1833 O 0 0 -2.1010 4.0064 -0.6472 O 0 0 -0.4791 -0.8261 -0.2872 O 0 0 -1.8749 -0.9253 -0.5768 C 0 0 1 0 0 0 -2.0979 -0.3682 -1.4868 H 0 0 -2.2524 -2.3959 -0.7732 C 0 0 1 0 0 0 -1.9922 -2.9614 0.1216 H 0 0 -3.7601 -2.4990 -1.0234 C 0 0 2 0 0 0 -4.0131 -1.9765 -1.9460 H 0 0 -4.5064 -1.8591 0.1513 C 0 0 1 0 0 0 -4.2926 -2.4144 1.0645 H 0 0 -4.0419 -0.4092 0.3119 C 0 0 2 0 0 0 -4.2933 0.1547 -0.5864 H 0 0 -2.6270 -0.3830 0.5106 O 0 0 -4.7388 0.2189 1.5205 C 0 0 -4.3954 1.6036 1.6019 O 0 0 -5.9120 -1.8846 -0.1052 O 0 0 -4.1333 -3.8739 -1.1349 O 0 0 -1.5436 -2.9251 -1.8955 O 0 0 6.8255 -0.9291 -2.1624 H 0 0 5.1031 -0.6216 -2.4901 H 0 0 5.9031 0.1743 -1.1136 H 0 0 3.8139 0.1563 -1.0408 H 0 0 0.9222 -1.5378 1.6346 H 0 0 5.3174 -3.8018 1.5180 H 0 0 2.5605 -3.6228 3.0167 H 0 0 -1.8021 1.4718 -0.5787 H 0 0 -0.6170 6.1149 -0.3445 H 0 0 3.0277 4.0177 0.4181 H 0 0 2.2980 6.7019 -0.6433 H 0 0 -2.6658 4.0102 0.1377 H 0 0 -5.8185 0.1183 1.4101 H 0 0 -4.4176 -0.2891 2.4297 H 0 0 -4.8027 2.0668 2.3466 H 0 0 -6.2743 -2.7734 -0.2227 H 0 0 -3.6923 -4.3439 -1.8558 H 0 0 -0.5814 -2.8874 -1.8063 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 43 1 0 5 6 2 0 5 11 1 0 6 7 1 0 6 44 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 45 1 0 10 46 1 0 11 20 1 0 11 12 2 0 12 13 1 0 12 23 1 0 13 14 2 0 13 47 1 0 14 19 1 0 14 15 1 0 15 16 2 0 15 22 1 0 16 17 1 0 16 48 1 0 17 18 2 0 17 21 1 0 18 19 1 0 18 49 1 0 19 20 2 0 21 50 1 0 22 51 1 0 23 24 1 0 24 25 1 0 24 34 1 0 24 26 1 0 26 27 1 0 26 28 1 0 26 39 1 0 28 29 1 0 28 30 1 0 28 38 1 0 30 31 1 0 30 32 1 0 30 37 1 0 32 33 1 0 32 34 1 0 32 35 1 0 35 36 1 0 35 52 1 0 35 53 1 0 36 54 1 0 37 55 1 0 38 56 1 0 39 57 1 0 M CHG 1 20 1 M END > Phyto_00716 > Petunidin 3-glucoside $$$$ Phyto_00717 SciTegic07211614013D 26 26 0 0 0 0 999 V2000 3.0084 0.0639 1.0964 C 0 0 1.8189 0.0540 0.1712 C 0 0 1.2114 1.1922 -0.1457 C 0 0 0.0246 1.1843 -1.0724 C 0 0 -0.8039 -0.0798 -0.8461 C 0 0 2 0 0 0 -1.5521 -0.1681 -1.6339 H 0 0 -1.5054 0.0086 0.5108 C 0 0 -2.4155 1.2383 0.5353 C 0 0 -2.3443 -1.2513 0.7342 C 0 0 0.0912 -1.2904 -0.8684 C 0 0 1.3264 -1.2166 -0.3848 C 0 0 3.3682 -0.9554 1.2366 H 0 0 3.8015 0.6726 0.6620 H 0 0 2.7160 0.4817 2.0597 H 0 0 1.5697 2.1257 0.2625 H 0 0 0.3717 1.2095 -2.1053 H 0 0 -0.5926 2.0614 -0.8778 H 0 0 -0.7592 0.0931 1.3008 H 0 0 -1.8178 2.1358 0.3761 H 0 0 -3.1617 1.1538 -0.2547 H 0 0 -2.9152 1.3012 1.5019 H 0 0 -1.6959 -2.1273 0.7167 H 0 0 -2.8440 -1.1883 1.7008 H 0 0 -3.0905 -1.3357 -0.0558 H 0 0 -0.2717 -2.2210 -1.2790 H 0 0 1.9669 -2.0861 -0.3993 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 11 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 7 1 0 5 10 1 0 7 8 1 0 7 9 1 0 7 18 1 0 8 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 10 11 2 0 10 25 1 0 11 26 1 0 M END > Phyto_00717 > (-)-a-Phellandrene $$$$ Phyto_00718 SciTegic07211614013D 38 40 0 0 0 0 999 V2000 -4.5399 0.4942 -1.3634 C 0 0 -4.7346 -0.4767 -0.2274 C 0 0 -3.7088 -1.1309 0.2583 C 0 0 -2.3340 -0.9126 -0.3191 C 0 0 -1.3884 -0.7706 0.7429 O 0 0 -0.0894 -0.5654 0.3905 C 0 0 0.7591 -1.6529 0.2038 C 0 0 2.1007 -1.4414 -0.1632 C 0 0 2.5908 -0.1479 -0.3352 C 0 0 1.7301 0.9408 -0.1468 C 0 0 0.3842 0.7256 0.2183 C 0 0 -0.4379 1.7856 0.3980 O 0 0 -0.0035 3.0450 0.2369 C 0 0 -0.7807 3.9667 0.4097 O 0 0 1.3277 3.3297 -0.1273 C 0 0 2.2075 2.3126 -0.3234 C 0 0 3.8861 0.0542 -0.6870 O 0 0 4.8320 0.1963 0.3747 C 0 0 2.6928 -2.7813 -0.2781 C 0 0 1.7137 -3.6477 0.0101 C 0 0 0.5784 -2.9868 0.3000 O 0 0 -6.1094 -0.6950 0.3500 C 0 0 -4.1314 -0.0327 -2.2257 H 0 0 -5.4988 0.9387 -1.6299 H 0 0 -3.8485 1.2790 -1.0562 H 0 0 -3.8483 -1.8267 1.0724 H 0 0 -2.3350 -0.0085 -0.9280 H 0 0 -2.0599 -1.7671 -0.9378 H 0 0 1.6480 4.3537 -0.2503 H 0 0 3.2318 2.5116 -0.6022 H 0 0 4.8317 -0.7069 0.9849 H 0 0 5.8265 0.3521 -0.0432 H 0 0 4.5592 1.0521 0.9922 H 0 0 3.7127 -3.0193 -0.5418 H 0 0 1.8216 -4.7223 0.0156 H 0 0 -6.2775 0.0097 1.1644 H 0 0 -6.8585 -0.5386 -0.4262 H 0 0 -6.1865 -1.7139 0.7294 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 4 28 1 0 5 6 1 0 6 11 1 0 6 7 2 0 7 21 1 0 7 8 1 0 8 9 2 0 8 19 1 0 9 10 1 0 9 17 1 0 10 16 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 29 1 0 16 30 1 0 17 18 1 0 18 31 1 0 18 32 1 0 18 33 1 0 19 20 2 0 19 34 1 0 20 21 1 0 20 35 1 0 22 36 1 0 22 37 1 0 22 38 1 0 M END > Phyto_00718 > Phellopterin $$$$ Phyto_00719 SciTegic07211614013D 72 76 0 0 0 0 999 V2000 -9.1818 0.3588 2.3652 C 0 0 -8.5964 1.2519 1.4156 O 0 0 -7.4930 0.8122 0.7532 C 0 0 -6.8714 1.6299 -0.1856 C 0 0 -5.7505 1.1753 -0.8617 C 0 0 -5.2458 -0.0838 -0.5950 C 0 0 -5.8632 -0.8960 0.3381 C 0 0 -6.9851 -0.4508 1.0120 C 0 0 -4.0234 -0.5744 -1.3271 C 0 0 1 0 0 0 -3.9891 -0.1573 -2.3336 H 0 0 -2.7404 -0.2120 -0.5432 C 0 0 1 0 0 0 -2.3905 0.8054 -0.7183 H 0 0 -2.9549 -0.5713 0.9464 C 0 0 -1.6613 -1.0437 1.3767 O 0 0 -1.1145 -1.8462 0.2966 C 0 0 1 0 0 0 -1.3791 -2.8942 0.4372 H 0 0 -1.7426 -1.3186 -1.0066 C 0 0 1 0 0 0 -0.9995 -0.9515 -1.7145 H 0 0 -2.6464 -2.4118 -1.6049 C 0 0 -4.0083 -2.0157 -1.3766 O 0 0 0.3840 -1.6977 0.2392 C 0 0 1.1669 -2.7592 -0.1750 C 0 0 2.5449 -2.6242 -0.2288 C 0 0 3.1375 -1.4188 0.1348 C 0 0 2.3471 -0.3588 0.5491 C 0 0 0.9725 -0.4985 0.5954 C 0 0 4.4896 -1.2816 0.0842 O 0 0 5.0282 -0.0160 0.4719 C 0 0 1 0 0 0 4.6778 0.2370 1.4726 H 0 0 6.5573 -0.0897 0.4699 C 0 0 1 0 0 0 6.9066 -0.3824 -0.5202 H 0 0 7.1275 1.2863 0.8275 C 0 0 2 0 0 0 6.8192 1.5573 1.8373 H 0 0 6.5939 2.3222 -0.1667 C 0 0 1 0 0 0 6.9438 2.0794 -1.1700 H 0 0 5.0634 2.3027 -0.1398 C 0 0 2 0 0 0 4.7136 2.5861 0.8529 H 0 0 4.5996 0.9873 -0.4510 O 0 0 4.5222 3.2923 -1.1736 C 0 0 3.0986 3.3591 -1.0695 O 0 0 7.0614 3.6216 0.2007 O 0 0 8.5543 1.2473 0.7577 O 0 0 6.9903 -1.0516 1.4340 O 0 0 3.3164 -3.6672 -0.6365 O 0 0 2.6395 -4.8737 -0.9949 C 0 0 -7.3660 2.8702 -0.4430 O 0 0 -6.6765 3.6540 -1.4189 C 0 0 -9.4887 -0.5575 1.8609 H 0 0 -8.4514 0.1207 3.1384 H 0 0 -10.0519 0.8318 2.8204 H 0 0 -5.2688 1.8061 -1.5941 H 0 0 -5.4683 -1.8806 0.5407 H 0 0 -7.4659 -1.0875 1.7399 H 0 0 -3.2485 0.3113 1.5145 H 0 0 -3.7024 -1.3583 1.0464 H 0 0 -2.4504 -3.3645 -1.1130 H 0 0 -2.4611 -2.5006 -2.6754 H 0 0 0.7044 -3.6937 -0.4564 H 0 0 2.8045 0.5778 0.8319 H 0 0 0.3572 0.3298 0.9146 H 0 0 4.9467 4.2791 -0.9888 H 0 0 4.7982 2.9597 -2.1742 H 0 0 2.6865 3.9690 -1.6966 H 0 0 8.0247 3.7064 0.2048 H 0 0 8.9604 0.6111 1.3622 H 0 0 6.6618 -1.9464 1.2718 H 0 0 2.0769 -5.2431 -0.1375 H 0 0 1.9556 -4.6752 -1.8201 H 0 0 3.3698 -5.6230 -1.3004 H 0 0 -6.6836 3.1315 -2.3755 H 0 0 -7.1734 4.6180 -1.5277 H 0 0 -5.6467 3.8102 -1.0978 H 0 0 1 2 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 46 1 0 5 6 2 0 5 51 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 52 1 0 8 53 1 0 9 10 1 0 9 20 1 0 9 11 1 0 11 12 1 0 11 17 1 0 11 13 1 0 13 14 1 0 13 54 1 0 13 55 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 21 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 56 1 0 19 57 1 0 21 26 1 0 21 22 2 0 22 23 1 0 22 58 1 0 23 24 2 0 23 44 1 0 24 25 1 0 24 27 1 0 25 26 2 0 25 59 1 0 26 60 1 0 27 28 1 0 28 29 1 0 28 38 1 0 28 30 1 0 30 31 1 0 30 32 1 0 30 43 1 0 32 33 1 0 32 34 1 0 32 42 1 0 34 35 1 0 34 36 1 0 34 41 1 0 36 37 1 0 36 38 1 0 36 39 1 0 39 40 1 0 39 61 1 0 39 62 1 0 40 63 1 0 41 64 1 0 42 65 1 0 43 66 1 0 44 45 1 0 45 67 1 0 45 68 1 0 45 69 1 0 46 47 1 0 47 70 1 0 47 71 1 0 47 72 1 0 M END > Phyto_00719 > Phillyrin $$$$ Phyto_00720 SciTegic07211614013D 55 57 0 0 0 0 999 V2000 5.8802 -1.0882 -0.8864 C 0 0 7.2443 -0.8889 -0.7967 C 0 0 7.8302 -0.6553 0.4389 C 0 0 7.0433 -0.6164 1.5809 C 0 0 5.6789 -0.8103 1.4851 C 0 0 5.0975 -1.0434 0.2525 C 0 0 3.6089 -1.2551 0.1509 C 0 0 2.9155 0.0921 -0.0624 C 0 0 1.4269 -0.1196 -0.1639 C 0 0 0.9656 -1.2387 -0.0744 O 0 0 0.5389 1.0225 -0.3701 C 0 0 1.0685 2.3227 -0.4687 C 0 0 0.2198 3.3972 -0.6575 C 0 0 -1.1517 3.1968 -0.7505 C 0 0 -1.6842 1.9168 -0.6549 C 0 0 -0.8524 0.8299 -0.4656 C 0 0 -1.3744 -0.4183 -0.3726 O 0 0 -2.7945 -0.5372 -0.4786 C 0 0 1 0 0 0 -3.1297 -0.0749 -1.4071 H 0 0 -3.1846 -2.0175 -0.4755 C 0 0 1 0 0 0 -2.8142 -2.4899 0.4344 H 0 0 -4.7109 -2.1354 -0.5283 C 0 0 2 0 0 0 -5.0774 -1.7075 -1.4614 H 0 0 -5.3124 -1.3730 0.6562 C 0 0 1 0 0 0 -4.9860 -1.8319 1.5895 H 0 0 -4.8402 0.0825 0.6091 C 0 0 2 0 0 0 -5.2022 0.5527 -0.3051 H 0 0 -3.4118 0.1193 0.6305 O 0 0 -5.3883 0.8363 1.8225 C 0 0 -5.0443 2.2194 1.7192 O 0 0 -6.7386 -1.4151 0.5766 O 0 0 -5.0887 -3.5115 -0.4527 O 0 0 -2.6157 -2.6637 -1.6160 O 0 0 -1.9766 4.2578 -0.9364 O 0 0 2.4070 2.5208 -0.3777 O 0 0 9.1727 -0.4653 0.5306 O 0 0 5.4243 -1.2752 -1.8474 H 0 0 7.8547 -0.9200 -1.6871 H 0 0 7.4970 -0.4343 2.5439 H 0 0 5.0659 -0.7801 2.3737 H 0 0 3.2430 -1.7103 1.0712 H 0 0 3.3920 -1.9126 -0.6909 H 0 0 3.2814 0.5473 -0.9827 H 0 0 3.1324 0.7496 0.7795 H 0 0 0.6242 4.3957 -0.7330 H 0 0 -2.7518 1.7712 -0.7284 H 0 0 -6.4729 0.7330 1.8548 H 0 0 -4.9565 0.4215 2.7333 H 0 0 -5.3604 2.7594 2.4565 H 0 0 -7.1077 -2.3086 0.6010 H 0 0 -4.7416 -4.0549 -1.1734 H 0 0 -1.6501 -2.6236 -1.6499 H 0 0 -2.2895 4.6614 -0.1152 H 0 0 2.8689 2.4819 -1.2264 H 0 0 9.6768 -1.2792 0.6663 H 0 0 1 6 1 0 1 2 2 0 1 37 1 0 2 3 1 0 2 38 1 0 3 4 2 0 3 36 1 0 4 5 1 0 4 39 1 0 5 6 2 0 5 40 1 0 6 7 1 0 7 8 1 0 7 41 1 0 7 42 1 0 8 9 1 0 8 43 1 0 8 44 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 35 1 0 13 14 2 0 13 45 1 0 14 15 1 0 14 34 1 0 15 16 2 0 15 46 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 28 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 33 1 0 22 23 1 0 22 24 1 0 22 32 1 0 24 25 1 0 24 26 1 0 24 31 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 29 47 1 0 29 48 1 0 30 49 1 0 31 50 1 0 32 51 1 0 33 52 1 0 34 53 1 0 35 54 1 0 36 55 1 0 M END > Phyto_00720 > Phloridzin $$$$ Phyto_00721 SciTegic07211614013D 64 65 0 0 0 0 999 V2000 3.3361 -3.2644 -1.1082 C 0 0 2.7255 -2.1288 -0.4921 O 0 0 1.3077 -2.0687 -0.6602 C 0 0 0.7641 -0.8194 0.0362 C 0 0 1 0 0 0 1.0785 -0.8194 1.0799 H 0 0 1.3077 0.4298 -0.6602 C 0 0 2.8029 0.4933 -0.4829 C 0 0 3.3409 1.1542 0.6056 C 0 0 4.7154 1.2093 0.7726 C 0 0 5.5515 0.6071 -0.1626 C 0 0 5.0058 -0.0492 -1.2542 C 0 0 3.6336 -0.1046 -1.4123 C 0 0 6.9012 0.6630 -0.0059 O 0 0 7.6974 0.0230 -1.0052 C 0 0 5.2461 1.8546 1.8456 O 0 0 4.3275 2.4493 2.7646 C 0 0 -0.7641 -0.8194 -0.0362 C 0 0 2 0 0 0 -1.0785 -0.8194 -1.0799 H 0 0 -1.3077 0.4298 0.6602 C 0 0 -2.8029 0.4933 0.4829 C 0 0 -3.3409 1.1542 -0.6056 C 0 0 -4.7154 1.2093 -0.7726 C 0 0 -5.5515 0.6071 0.1626 C 0 0 -5.0058 -0.0492 1.2542 C 0 0 -3.6336 -0.1046 1.4123 C 0 0 -6.9012 0.6630 0.0059 O 0 0 -7.6974 0.0230 1.0052 C 0 0 -5.2461 1.8546 -1.8456 O 0 0 -4.3275 2.4493 -2.7646 C 0 0 -1.3077 -2.0687 0.6602 C 0 0 -2.7255 -2.1288 0.4921 O 0 0 -3.3361 -3.2644 1.1082 C 0 0 2.9223 -4.1770 -0.6790 H 0 0 3.1398 -3.2456 -2.1802 H 0 0 4.4120 -3.2370 -0.9353 H 0 0 0.8518 -2.9564 -0.2217 H 0 0 1.0693 -2.0250 -1.7229 H 0 0 1.0693 0.3862 -1.7229 H 0 0 0.8518 1.3175 -0.2217 H 0 0 2.6899 1.6239 1.3280 H 0 0 5.6526 -0.5170 -1.9817 H 0 0 3.2095 -0.6164 -2.2636 H 0 0 8.7528 0.1422 -0.7601 H 0 0 7.4505 -1.0380 -1.0420 H 0 0 7.4963 0.4768 -1.9756 H 0 0 3.7238 3.1932 2.2447 H 0 0 3.6774 1.6786 3.1785 H 0 0 4.8807 2.9299 3.5715 H 0 0 -1.0693 0.3862 1.7229 H 0 0 -0.8518 1.3175 0.2217 H 0 0 -2.6899 1.6239 -1.3280 H 0 0 -5.6526 -0.5170 1.9817 H 0 0 -3.2095 -0.6164 2.2636 H 0 0 -7.4505 -1.0380 1.0420 H 0 0 -7.4963 0.4768 1.9756 H 0 0 -8.7528 0.1422 0.7601 H 0 0 -3.6774 1.6786 -3.1785 H 0 0 -4.8807 2.9299 -3.5715 H 0 0 -3.7238 3.1932 -2.2447 H 0 0 -0.8518 -2.9564 0.2217 H 0 0 -1.0693 -2.0250 1.7229 H 0 0 -2.9223 -4.1770 0.6790 H 0 0 -3.1398 -3.2456 2.1802 H 0 0 -4.4120 -3.2370 0.9353 H 0 0 1 2 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 3 1 0 3 4 1 0 3 36 1 0 3 37 1 0 4 5 1 0 4 6 1 0 4 17 1 0 6 7 1 0 6 38 1 0 6 39 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 40 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 11 41 1 0 12 42 1 0 13 14 1 0 14 43 1 0 14 44 1 0 14 45 1 0 15 16 1 0 16 46 1 0 16 47 1 0 16 48 1 0 17 18 1 0 17 19 1 0 17 30 1 0 19 20 1 0 19 49 1 0 19 50 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 51 1 0 22 23 2 0 22 28 1 0 23 24 1 0 23 26 1 0 24 25 2 0 24 52 1 0 25 53 1 0 26 27 1 0 27 54 1 0 27 55 1 0 27 56 1 0 28 29 1 0 29 57 1 0 29 58 1 0 29 59 1 0 30 31 1 0 30 60 1 0 30 61 1 0 31 32 1 0 32 62 1 0 32 63 1 0 32 64 1 0 M END > Phyto_00721 > Phyllanthin $$$$ Phyto_00722 SciTegic07211614013D 33 35 0 0 0 0 999 V2000 -5.2284 -1.7523 -0.3886 C 0 0 -3.9584 -0.9587 -0.2205 C 0 0 -4.0059 0.4199 -0.2392 C 0 0 -2.8410 1.1674 -0.0849 C 0 0 -1.6194 0.5143 0.0899 C 0 0 -1.5781 -0.8949 0.1009 C 0 0 -2.7524 -1.6203 -0.0480 C 0 0 -0.2836 -1.5847 0.2900 C 0 0 -0.2505 -2.7703 0.5541 O 0 0 0.9707 -0.8132 0.1473 C 0 0 2.1898 -1.4649 0.0276 C 0 0 3.3630 -0.7248 -0.1061 C 0 0 3.3217 0.6597 -0.1203 C 0 0 2.1086 1.3274 -0.0023 C 0 0 0.9243 0.5958 0.1321 C 0 0 -0.3718 1.2853 0.2562 C 0 0 -0.4133 2.4777 0.4929 O 0 0 2.0734 2.6828 -0.0171 O 0 0 4.5541 -1.3649 -0.2227 O 0 0 5.7191 -0.5483 -0.3566 C 0 0 -2.8930 2.5223 -0.1038 O 0 0 -5.3943 -1.9526 -1.4471 H 0 0 -5.1414 -2.6957 0.1504 H 0 0 -6.0682 -1.1826 0.0093 H 0 0 -4.9522 0.9225 -0.3747 H 0 0 -2.7255 -2.6999 -0.0348 H 0 0 2.2293 -2.5441 0.0377 H 0 0 4.2372 1.2233 -0.2239 H 0 0 1.9712 3.0640 -0.8999 H 0 0 6.6006 -1.1838 -0.4407 H 0 0 5.6295 0.0688 -1.2506 H 0 0 5.8158 0.0931 0.5194 H 0 0 -2.7869 2.9077 -0.9844 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 25 1 0 4 5 2 0 4 21 1 0 5 16 1 0 5 6 1 0 6 7 2 0 6 8 1 0 7 26 1 0 8 9 2 0 8 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 27 1 0 12 13 2 0 12 19 1 0 13 14 1 0 13 28 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 18 29 1 0 19 20 1 0 20 30 1 0 20 31 1 0 20 32 1 0 21 33 1 0 M END > Phyto_00722 > Physcion $$$$ Phyto_00723 SciTegic07211614013D 86 90 0 0 0 0 999 V2000 -5.1963 1.3662 2.7099 C 0 0 -4.8343 0.7754 1.3382 C 0 0 2 0 0 0 -5.5004 1.5969 0.2684 C 0 0 -6.8387 1.6930 0.2318 O 0 0 -7.4127 2.5024 -0.8283 C 0 0 -4.8307 2.1701 -0.5580 O 0 0 -5.3228 -0.6704 1.2854 C 0 0 -4.8889 -1.3506 -0.0066 C 0 0 -3.3707 -1.3019 -0.1730 C 0 0 2 0 0 0 -3.0343 -1.8866 -1.5253 C 0 0 -3.3715 -3.1540 -1.8113 O 0 0 -2.4618 -1.2132 -2.3492 O 0 0 -2.6859 -2.1120 0.9219 C 0 0 -1.1795 -2.1948 0.6808 C 0 0 -0.5337 -0.8246 0.5610 C 0 0 2 0 0 0 -0.3915 -0.2630 1.9842 C 0 0 -1.3622 0.1474 -0.2216 C 0 0 -2.8773 0.1420 -0.1181 C 0 0 2 0 0 0 -3.2839 0.6916 -0.9793 H 0 0 -3.3149 0.8169 1.1751 C 0 0 -0.8451 1.0477 -1.0159 C 0 0 0.6218 1.2157 -1.2811 C 0 0 1.4371 0.4687 -0.2280 C 0 0 1 0 0 0 1.3118 1.0304 0.7240 H 0 0 0.8798 -0.9321 -0.0380 C 0 0 2 0 0 0 0.7298 -1.6294 -1.4016 C 0 0 1.7561 -1.8048 0.8504 C 0 0 3.2246 -1.7490 0.4007 C 0 0 3.6774 -0.2929 0.5020 C 0 0 2 0 0 0 3.3118 0.0664 1.4976 H 0 0 2.9366 0.5395 -0.5355 C 0 0 1 0 0 0 3.2236 0.0840 -1.9613 C 0 0 3.3652 2.0071 -0.3930 C 0 0 4.8699 2.1710 -0.5154 C 0 0 2 0 0 0 5.1023 3.2336 -0.2824 H 0 0 5.3343 1.9410 -1.8417 O 0 0 5.6237 1.3184 0.4898 C 0 0 2 0 0 0 5.4803 1.7439 1.4939 H 0 0 7.0280 1.3708 0.1961 O 0 0 5.1800 -0.1414 0.5181 C 0 0 1 0 0 0 5.7028 -0.7235 1.8580 C 0 0 7.1253 -0.5973 1.9094 O 0 0 5.8699 -0.9238 -0.5993 C 0 0 -4.8451 2.3966 2.7658 H 0 0 -6.2781 1.3435 2.8411 H 0 0 -4.7225 0.7776 3.4955 H 0 0 -7.0478 3.5259 -0.7421 H 0 0 -7.1219 2.0933 -1.7958 H 0 0 -8.4993 2.4957 -0.7427 H 0 0 -4.9210 -1.2199 2.1408 H 0 0 -6.4152 -0.6823 1.3499 H 0 0 -5.3599 -0.8724 -0.8657 H 0 0 -5.2052 -2.3994 0.0153 H 0 0 -3.1354 -3.4837 -2.6892 H 0 0 -2.8825 -1.6618 1.8943 H 0 0 -3.0994 -3.1268 0.9258 H 0 0 -0.9857 -2.8415 -0.1670 H 0 0 -0.7352 -2.7035 1.5592 H 0 0 -1.3639 -0.2703 2.4765 H 0 0 0.3069 -0.8796 2.5500 H 0 0 -0.0165 0.7593 1.9356 H 0 0 -2.8748 0.3082 2.0357 H 0 0 -2.9840 1.8581 1.1774 H 0 0 -1.5319 1.7185 -1.5182 H 0 0 0.8623 2.2857 -1.2261 H 0 0 0.8381 0.8736 -2.2895 H 0 0 0.1784 -0.9811 -2.0825 H 0 0 1.7172 -1.8347 -1.8152 H 0 0 0.1878 -2.5663 -1.2729 H 0 0 1.7263 -1.4922 1.8921 H 0 0 1.4187 -2.8443 0.7897 H 0 0 3.8062 -2.3755 1.0807 H 0 0 3.3213 -2.1357 -0.6040 H 0 0 3.0519 -0.9894 -2.0412 H 0 0 2.5631 0.6099 -2.6506 H 0 0 4.2610 0.3057 -2.2116 H 0 0 3.0307 2.3755 0.5809 H 0 0 2.8684 2.5943 -1.1710 H 0 0 6.2717 2.1404 -1.9704 H 0 0 7.3891 2.2671 0.1601 H 0 0 5.2592 -0.1761 2.6897 H 0 0 5.4287 -1.7761 1.9284 H 0 0 7.5216 -0.9417 2.7214 H 0 0 5.6246 -0.4752 -1.5619 H 0 0 6.9492 -0.8956 -0.4498 H 0 0 5.5278 -1.9586 -0.5830 H 0 0 1 2 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 20 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 6 2 0 4 5 1 0 5 47 1 0 5 48 1 0 5 49 1 0 7 8 1 0 7 50 1 0 7 51 1 0 8 9 1 0 8 52 1 0 8 53 1 0 9 18 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 11 54 1 0 13 14 1 0 13 55 1 0 13 56 1 0 14 15 1 0 14 57 1 0 14 58 1 0 15 25 1 0 15 16 1 0 15 17 1 0 16 59 1 0 16 60 1 0 16 61 1 0 17 18 1 0 17 21 2 0 18 19 1 0 18 20 1 0 20 62 1 0 20 63 1 0 21 22 1 0 21 64 1 0 22 23 1 0 22 65 1 0 22 66 1 0 23 31 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 26 67 1 0 26 68 1 0 26 69 1 0 27 28 1 0 27 70 1 0 27 71 1 0 28 29 1 0 28 72 1 0 28 73 1 0 29 30 1 0 29 40 1 0 29 31 1 0 31 32 1 0 31 33 1 0 32 74 1 0 32 75 1 0 32 76 1 0 33 34 1 0 33 77 1 0 33 78 1 0 34 35 1 0 34 36 1 0 34 37 1 0 36 79 1 0 37 38 1 0 37 39 1 0 37 40 1 0 39 80 1 0 40 41 1 0 40 43 1 0 41 42 1 0 41 81 1 0 41 82 1 0 42 83 1 0 43 84 1 0 43 85 1 0 43 86 1 0 M END > Phyto_00723 > Phytolaccagenin $$$$ Phyto_00724 SciTegic07211614013D 39 40 0 0 0 0 999 V2000 6.3201 -0.2135 0.3755 C 0 0 5.1514 0.4412 -0.3149 C 0 0 5.3331 1.3953 -1.0414 O 0 0 3.7926 -0.0761 -0.1081 C 0 0 3.5916 -1.2452 0.6361 C 0 0 2.3208 -1.7237 0.8266 C 0 0 1.2325 -1.0498 0.2826 C 0 0 1.4267 0.1117 -0.4573 C 0 0 2.6935 0.5981 -0.6545 C 0 0 -0.0227 -1.5274 0.4740 O 0 0 -1.0950 -0.7867 -0.1121 C 0 0 1 0 0 0 -0.9138 -0.6683 -1.1804 H 0 0 -2.4116 -1.5381 0.1021 C 0 0 1 0 0 0 -2.5733 -1.6927 1.1689 H 0 0 -3.5632 -0.7094 -0.4753 C 0 0 2 0 0 0 -3.4292 -0.5968 -1.5511 H 0 0 -3.5670 0.6713 0.1880 C 0 0 1 0 0 0 -3.7526 0.5626 1.2566 H 0 0 -2.2059 1.3372 -0.0298 C 0 0 2 0 0 0 -2.0392 1.4836 -1.0970 H 0 0 -1.1771 0.5006 0.5029 O 0 0 -2.1810 2.6919 0.6810 C 0 0 -0.9555 3.3637 0.3831 O 0 0 -4.5922 1.4782 -0.3950 O 0 0 -4.8040 -1.3685 -0.2145 O 0 0 -2.3532 -2.8024 -0.5613 O 0 0 5.9771 -1.1006 0.9080 H 0 0 7.0658 -0.5005 -0.3659 H 0 0 6.7626 0.4870 1.0837 H 0 0 4.4356 -1.7665 1.0630 H 0 0 2.1646 -2.6252 1.4004 H 0 0 0.5783 0.6312 -0.8777 H 0 0 2.8432 1.5001 -1.2292 H 0 0 -3.0200 3.2975 0.3382 H 0 0 -2.2592 2.5389 1.7574 H 0 0 -0.8708 4.2314 0.8015 H 0 0 -5.4830 1.1158 -0.2943 H 0 0 -4.8709 -2.2503 -0.6058 H 0 0 -1.6423 -3.3784 -0.2484 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 2 0 2 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 30 1 0 6 7 2 0 6 31 1 0 7 8 1 0 7 10 1 0 8 9 2 0 8 32 1 0 9 33 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 13 1 0 13 14 1 0 13 15 1 0 13 26 1 0 15 16 1 0 15 17 1 0 15 25 1 0 17 18 1 0 17 19 1 0 17 24 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 22 34 1 0 22 35 1 0 23 36 1 0 24 37 1 0 25 38 1 0 26 39 1 0 M END > Phyto_00724 > Picein $$$$ Phyto_00725 SciTegic07211614013D 63 67 0 0 0 0 999 V2000 -7.8176 2.7336 -0.5726 C 0 0 -8.3299 1.7599 0.2672 C 0 0 -7.5514 0.6834 0.6362 C 0 0 -6.2409 0.5769 0.1596 C 0 0 -5.7287 1.5676 -0.6843 C 0 0 -6.5215 2.6356 -1.0481 C 0 0 -5.4030 -0.5687 0.5490 C 0 0 -4.1392 -0.6680 0.0872 C 0 0 -3.3067 -1.8063 0.4741 C 0 0 -3.7535 -2.6634 1.2122 O 0 0 -2.0430 -1.9055 0.0123 O 0 0 -1.2869 -3.0436 0.4309 C 0 0 0.1106 -2.9836 -0.1892 C 0 0 2 0 0 0 0.0242 -2.8931 -1.2720 H 0 0 0.8780 -4.2623 0.1568 C 0 0 2 0 0 0 0.9294 -4.3745 1.2398 H 0 0 2.2955 -4.1686 -0.4161 C 0 0 1 0 0 0 2.2475 -4.1069 -1.5033 H 0 0 2.9766 -2.9137 0.1387 C 0 0 2 0 0 0 3.0705 -2.9987 1.2213 H 0 0 2.1281 -1.6871 -0.2066 C 0 0 1 0 0 0 2.0684 -1.5796 -1.2896 H 0 0 0.8137 -1.8524 0.3292 O 0 0 2.7286 -0.5187 0.3559 O 0 0 2.0750 0.7005 -0.0024 C 0 0 1 0 0 0 1.0188 0.6381 0.2596 H 0 0 2.7188 1.8641 0.7481 C 0 0 1 0 0 0 2.6157 1.7266 1.8244 H 0 0 4.2075 1.9724 0.3575 C 0 0 1 0 0 0 4.8273 1.3204 0.9729 H 0 0 4.3855 1.6947 -1.1066 C 0 0 3.4441 1.2113 -1.8700 C 0 0 2.2071 0.9176 -1.4090 O 0 0 4.5276 3.4660 0.6175 C 0 0 1 0 0 0 5.3722 3.7863 0.0074 H 0 0 3.2437 4.2117 0.1992 C 0 0 1 0 0 0 3.3168 4.9272 -0.6198 H 0 0 2.0930 3.1940 0.2939 C 0 0 2 0 0 0 2.2001 4.3468 1.1668 O 0 0 0.9889 3.1312 -0.7635 C 0 0 0.6148 4.4577 -1.1410 O 0 0 4.8027 3.6839 2.0027 O 0 0 4.2737 -2.7768 -0.4450 O 0 0 3.0424 -5.3258 -0.0354 O 0 0 0.2079 -5.3906 -0.4089 O 0 0 -8.4323 3.5744 -0.8580 H 0 0 -9.3420 1.8438 0.6346 H 0 0 -7.9524 -0.0754 1.2918 H 0 0 -4.7162 1.4946 -1.0528 H 0 0 -6.1287 3.3995 -1.7027 H 0 0 -5.7998 -1.3299 1.2044 H 0 0 -3.7424 0.0932 -0.5682 H 0 0 -1.7901 -3.9540 0.1051 H 0 0 -1.2025 -3.0441 1.5176 H 0 0 5.3459 1.9062 -1.5529 H 0 0 3.6619 1.0387 -2.9136 H 0 0 1.3541 2.5937 -1.6386 H 0 0 0.1225 2.6121 -0.3537 H 0 0 -0.0825 4.4943 -1.8099 H 0 0 5.5683 3.1944 2.3334 H 0 0 4.7613 -1.9987 -0.1419 H 0 0 3.9536 -5.3298 -0.3591 H 0 0 0.6431 -6.2358 -0.2320 H 0 0 1 6 1 0 1 2 2 0 1 46 1 0 2 3 1 0 2 47 1 0 3 4 2 0 3 48 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 49 1 0 6 50 1 0 7 8 2 0 7 51 1 0 8 9 1 0 8 52 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 53 1 0 12 54 1 0 13 14 1 0 13 23 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 45 1 0 17 18 1 0 17 19 1 0 17 44 1 0 19 20 1 0 19 21 1 0 19 43 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 25 33 1 0 25 27 1 0 27 28 1 0 27 38 1 0 27 29 1 0 29 30 1 0 29 31 1 0 29 34 1 0 31 32 2 0 31 55 1 0 32 33 1 0 32 56 1 0 34 35 1 0 34 36 1 0 34 42 1 0 36 37 1 0 36 39 1 0 36 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 57 1 0 40 58 1 0 41 59 1 0 42 60 1 0 43 61 1 0 44 62 1 0 45 63 1 0 M END > Phyto_00725 > Picroside I $$$$ Phyto_00726 SciTegic07211614013D 64 68 0 0 0 0 999 V2000 6.9470 -3.3972 0.7707 C 0 0 7.6647 -2.2404 0.3361 O 0 0 6.9306 -1.1370 0.0307 C 0 0 7.5670 0.0265 -0.3993 C 0 0 6.8207 1.1550 -0.7115 C 0 0 5.4475 1.1283 -0.6033 C 0 0 4.8034 -0.0328 -0.1673 C 0 0 5.5547 -1.1690 0.1470 C 0 0 3.3340 -0.0613 -0.0449 C 0 0 2.7751 -1.0731 0.3295 O 0 0 2.6113 1.0348 -0.3483 O 0 0 1.1699 0.9346 -0.2046 C 0 0 1 0 0 0 0.8436 -0.0968 -0.3387 H 0 0 0.7270 1.4655 1.1767 C 0 0 2 0 0 0 1.3274 2.3232 1.4802 H 0 0 0.8171 0.3779 2.1997 C 0 0 -0.2202 -0.2691 2.6601 C 0 0 -1.4811 -0.0037 2.2482 O 0 0 -1.6285 0.6408 0.9817 C 0 0 2 0 0 0 -1.3296 -0.0425 0.1869 H 0 0 -0.7390 1.8876 0.9467 C 0 0 2 0 0 0 -1.0698 2.6299 1.6730 H 0 0 -0.7537 2.4585 -0.4871 C 0 0 2 0 0 0 0.4619 1.8596 -1.2155 C 0 0 1 0 0 0 0.4010 1.5232 -2.2505 H 0 0 0.3603 3.2504 -0.9053 O 0 0 -2.1114 2.6107 -1.1760 C 0 0 -1.9159 3.0461 -2.5230 O 0 0 -2.9931 1.0222 0.7957 O 0 0 -3.8968 -0.0806 0.6992 C 0 0 1 0 0 0 -3.7857 -0.7193 1.5754 H 0 0 -5.3340 0.4419 0.6272 C 0 0 1 0 0 0 -5.4352 1.1131 -0.2256 H 0 0 -6.2918 -0.7421 0.4631 C 0 0 2 0 0 0 -6.2269 -1.3875 1.3391 H 0 0 -5.8977 -1.5343 -0.7873 C 0 0 1 0 0 0 -6.0102 -0.9031 -1.6688 H 0 0 -4.4387 -1.9804 -0.6604 C 0 0 2 0 0 0 -4.3349 -2.6441 0.1980 H 0 0 -3.6053 -0.8337 -0.4797 O 0 0 -4.0190 -2.7211 -1.9317 C 0 0 -2.6965 -3.2371 -1.7678 O 0 0 -6.7393 -2.6826 -0.9101 O 0 0 -7.6299 -0.2608 0.3220 O 0 0 -5.6468 1.1463 1.8305 O 0 0 8.9197 0.0561 -0.5136 O 0 0 6.3866 -3.1588 1.6747 H 0 0 6.2569 -3.7120 -0.0122 H 0 0 7.6500 -4.2032 0.9809 H 0 0 7.3175 2.0544 -1.0443 H 0 0 4.8691 2.0060 -0.8514 H 0 0 5.0604 -2.0698 0.4797 H 0 0 1.7932 0.1127 2.5782 H 0 0 -0.0655 -1.0437 3.3966 H 0 0 -2.6285 1.6512 -1.1758 H 0 0 -2.7105 3.3465 -0.6397 H 0 0 -2.7362 3.1640 -3.0212 H 0 0 -4.7095 -3.5437 -2.1177 H 0 0 -4.0382 -2.0325 -2.7765 H 0 0 -2.3645 -3.7199 -2.5370 H 0 0 -7.6796 -2.4738 -0.9947 H 0 0 -7.9457 0.2508 1.0793 H 0 0 -5.0752 1.9075 2.0007 H 0 0 9.2469 -0.2094 -1.3839 H 0 0 1 2 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 46 1 0 5 6 2 0 5 50 1 0 6 7 1 0 6 51 1 0 7 8 2 0 7 9 1 0 8 52 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 24 1 0 12 14 1 0 14 15 1 0 14 21 1 0 14 16 1 0 16 17 2 0 16 53 1 0 17 18 1 0 17 54 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 29 1 0 21 22 1 0 21 23 1 0 23 26 1 0 23 24 1 0 23 27 1 0 24 25 1 0 24 26 1 0 27 28 1 0 27 55 1 0 27 56 1 0 28 57 1 0 29 30 1 0 30 31 1 0 30 40 1 0 30 32 1 0 32 33 1 0 32 34 1 0 32 45 1 0 34 35 1 0 34 36 1 0 34 44 1 0 36 37 1 0 36 38 1 0 36 43 1 0 38 39 1 0 38 40 1 0 38 41 1 0 41 42 1 0 41 58 1 0 41 59 1 0 42 60 1 0 43 61 1 0 44 62 1 0 45 63 1 0 46 64 1 0 M END > Phyto_00726 > Picroside II $$$$ Phyto_00727 SciTegic07211614013D 68 72 0 0 0 0 999 V2000 -9.2877 -0.4468 1.3869 C 0 0 -8.9261 0.6482 0.5430 O 0 0 -7.6390 0.6921 0.1059 C 0 0 -6.7505 -0.2973 0.4762 C 0 0 -5.4249 -0.2462 0.0282 C 0 0 -4.4726 -1.2936 0.4229 C 0 0 -3.1955 -1.2453 -0.0151 C 0 0 -2.2768 -2.2558 0.3657 C 0 0 -1.0013 -2.2075 -0.0717 O 0 0 -0.1303 -3.2585 0.3511 C 0 0 1.2630 -3.0352 -0.2403 C 0 0 1 0 0 0 1.1874 -2.9425 -1.3237 H 0 0 1.8249 -1.8384 0.3026 O 0 0 3.1224 -1.5208 -0.2052 C 0 0 2 0 0 0 3.0713 -1.4081 -1.2882 H 0 0 4.0965 -2.6485 0.1454 C 0 0 1 0 0 0 4.1789 -2.7350 1.2288 H 0 0 3.5710 -3.9653 -0.4346 C 0 0 2 0 0 0 3.5368 -3.8969 -1.5219 H 0 0 2.1624 -4.2238 0.1089 C 0 0 2 0 0 0 2.2058 -4.3420 1.1916 H 0 0 1.6340 -5.4135 -0.4806 O 0 0 4.4358 -5.0359 -0.0500 O 0 0 5.3808 -2.3605 -0.4110 O 0 0 3.5772 -0.2990 0.3800 O 0 0 2.7978 0.8434 0.0202 C 0 0 2 0 0 0 1.7506 0.6600 0.2605 H 0 0 2.9311 1.0901 -1.3813 O 0 0 4.1358 1.5258 -1.8148 C 0 0 5.0025 2.1027 -1.0282 C 0 0 4.7670 2.3419 0.4345 C 0 0 1 0 0 0 5.4444 1.7563 1.0560 H 0 0 4.9125 3.8588 0.7148 C 0 0 1 0 0 0 5.7272 4.2786 0.1248 H 0 0 3.5611 4.4608 0.2780 C 0 0 2 0 0 0 3.5689 5.1894 -0.5327 H 0 0 2.4910 4.4670 1.2258 O 0 0 2.5304 3.3196 0.3401 C 0 0 2 0 0 0 3.2928 2.0630 0.7942 C 0 0 1 0 0 0 3.1856 1.9024 1.8670 H 0 0 1.4604 3.1457 -0.7396 C 0 0 0.9470 4.4262 -1.1121 O 0 0 5.1354 4.0901 2.1073 O 0 0 -2.6385 -3.1663 1.0868 O 0 0 -5.0110 0.8022 -0.8013 C 0 0 -5.9059 1.7826 -1.1702 C 0 0 -7.2187 1.7338 -0.7211 C 0 0 -8.0965 2.7029 -1.0885 O 0 0 -8.6731 -0.4302 2.2870 H 0 0 -10.3387 -0.3612 1.6629 H 0 0 -9.1270 -1.3843 0.8546 H 0 0 -7.0760 -1.1067 1.1129 H 0 0 -4.7938 -2.1019 1.0631 H 0 0 -2.8744 -0.4369 -0.6553 H 0 0 -0.5219 -4.2157 0.0069 H 0 0 -0.0668 -3.2621 1.4393 H 0 0 2.1579 -6.2066 -0.3030 H 0 0 5.3476 -4.9341 -0.3554 H 0 0 5.7722 -1.5362 -0.0910 H 0 0 4.3912 1.3907 -2.8555 H 0 0 5.9414 2.4256 -1.4533 H 0 0 1.9000 2.6626 -1.6123 H 0 0 0.6501 2.5281 -0.3521 H 0 0 0.2626 4.3923 -1.7944 H 0 0 5.9447 3.6857 2.4486 H 0 0 -3.9904 0.8425 -1.1524 H 0 0 -5.5853 2.5914 -1.8100 H 0 0 -8.5761 2.5098 -1.9057 H 0 0 1 2 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 3 1 0 3 47 1 0 3 4 2 0 4 5 1 0 4 52 1 0 5 6 1 0 5 45 2 0 6 7 2 0 6 53 1 0 7 8 1 0 7 54 1 0 8 9 1 0 8 44 2 0 9 10 1 0 10 11 1 0 10 55 1 0 10 56 1 0 11 12 1 0 11 20 1 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 25 1 0 16 17 1 0 16 18 1 0 16 24 1 0 18 19 1 0 18 20 1 0 18 23 1 0 20 21 1 0 20 22 1 0 22 57 1 0 23 58 1 0 24 59 1 0 25 26 1 0 26 27 1 0 26 39 1 0 26 28 1 0 28 29 1 0 29 30 2 0 29 60 1 0 30 31 1 0 30 61 1 0 31 32 1 0 31 39 1 0 31 33 1 0 33 34 1 0 33 35 1 0 33 43 1 0 35 36 1 0 35 38 1 0 35 37 1 0 37 38 1 0 38 39 1 0 38 41 1 0 39 40 1 0 41 42 1 0 41 62 1 0 41 63 1 0 42 64 1 0 43 65 1 0 45 46 1 0 45 66 1 0 46 47 2 0 46 67 1 0 47 48 1 0 48 68 1 0 M END > Phyto_00727 > Picroside III $$$$ Phyto_00728 SciTegic07211614013D 37 41 0 0 0 0 999 V2000 -4.2024 0.2164 -0.6581 C 0 0 -2.7181 0.0139 -0.4943 C 0 0 -2.1966 -1.1758 -0.6640 C 0 0 -1.8336 1.1800 -0.1353 C 0 0 2 0 0 0 -2.4069 2.1023 -0.0412 H 0 0 -0.6262 1.3452 -1.1265 C 0 0 2 0 0 0 -0.9054 1.9190 -2.0102 H 0 0 -0.1546 -0.0707 -1.4831 C 0 0 2 0 0 0 -0.8814 -0.5727 -2.1217 H 0 0 0.1428 -0.9295 -0.2616 C 0 0 2 0 0 0 -0.5137 -0.5486 1.0516 C 0 0 2 0 0 0 -0.9940 0.8931 1.1396 C 0 0 1 0 0 0 -1.5423 1.0956 2.0595 H 0 0 0.2194 1.7966 0.9671 C 0 0 0.9042 2.2350 1.8608 O 0 0 0.4014 2.0253 -0.3433 O 0 0 0.5699 -0.7960 2.1280 C 0 0 1.8985 -0.4587 1.3999 C 0 0 2 0 0 0 2.4971 0.3768 1.7630 H 0 0 1.6656 -0.7787 -0.0825 C 0 0 1 0 0 0 2.5107 -1.5729 0.7266 O 0 0 2.1275 0.0082 -1.2811 C 0 0 3.2198 0.5070 -1.4148 O 0 0 1.1278 0.0654 -2.1783 O 0 0 -1.6229 -1.4159 1.2954 O 0 0 -0.1887 -2.3904 -0.5728 C 0 0 -4.4370 1.2767 -0.5644 H 0 0 -4.5112 -0.1385 -1.6414 H 0 0 -4.7326 -0.3425 0.1130 H 0 0 -2.7135 -2.0495 -0.2954 H 0 0 -1.2499 -1.2829 -1.1725 H 0 0 0.5619 -1.8380 2.4475 H 0 0 0.4213 -0.1336 2.9808 H 0 0 -2.0535 -1.2733 2.1494 H 0 0 0.5729 -3.0367 -0.1366 H 0 0 -1.1622 -2.6399 -0.1506 H 0 0 -0.2131 -2.5353 -1.6528 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 2 0 2 4 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 12 1 0 4 6 1 0 6 7 1 0 6 16 1 0 6 8 1 0 8 9 1 0 8 24 1 0 8 10 1 0 10 20 1 0 10 11 1 0 10 26 1 0 11 12 1 0 11 17 1 0 11 25 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 17 18 1 0 17 32 1 0 17 33 1 0 18 19 1 0 18 21 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 25 34 1 0 26 35 1 0 26 36 1 0 26 37 1 0 M END > Phyto_00728 > Picrotoxinin $$$$ Phyto_00729 SciTegic07211614013D 31 32 0 0 0 0 999 V2000 -3.5767 1.7932 0.8792 C 0 0 -2.1010 1.4253 0.7124 C 0 0 -1.9296 0.5585 -0.5366 C 0 0 1 0 0 0 -2.3286 1.0697 -1.4127 H 0 0 -0.4401 0.2086 -0.7491 C 0 0 2 0 0 0 -0.1047 0.5335 -1.7340 H 0 0 -0.4263 -1.3318 -0.6486 C 0 0 -1.6808 -1.6803 0.0108 O 0 0 -2.6141 -0.7801 -0.3488 C 0 0 -3.7929 -1.0007 -0.4958 O 0 0 0.4236 0.8301 0.3503 C 0 0 1.8784 0.5762 0.0500 C 0 0 2.6734 1.3123 -0.7497 C 0 0 3.8936 0.7554 -0.7481 N 0 0 3.8827 -0.3028 0.0156 C 0 0 2.6441 -0.4505 0.5331 N 0 0 2.2025 -1.5114 1.4417 C 0 0 -3.9143 2.3473 0.0034 H 0 0 -4.1683 0.8838 0.9841 H 0 0 -3.6989 2.4107 1.7691 H 0 0 -1.7635 0.8712 1.5883 H 0 0 -1.5094 2.3347 0.6076 H 0 0 0.4214 -1.6644 -0.0496 H 0 0 -0.3846 -1.7771 -1.6426 H 0 0 0.2430 1.9043 0.3905 H 0 0 0.1672 0.3824 1.3105 H 0 0 2.3805 2.1975 -1.2947 H 0 0 4.7246 -0.9529 0.2024 H 0 0 1.8253 -2.3533 0.8612 H 0 0 3.0431 -1.8393 2.0533 H 0 0 1.4105 -1.1309 2.0868 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 21 1 0 2 22 1 0 3 4 1 0 3 9 1 0 3 5 1 0 5 6 1 0 5 7 1 0 5 11 1 0 7 8 1 0 7 23 1 0 7 24 1 0 8 9 1 0 9 10 2 0 11 12 1 0 11 25 1 0 11 26 1 0 12 16 1 0 12 13 2 0 13 14 1 0 13 27 1 0 14 15 2 0 15 16 1 0 15 28 1 0 16 17 1 0 17 29 1 0 17 30 1 0 17 31 1 0 M END > Phyto_00729 > Pilocarpine $$$$ Phyto_00730 SciTegic07211614013D 26 27 0 0 0 0 999 V2000 -2.5928 1.2292 -0.0518 C 0 0 -1.4030 0.3051 -0.0874 C 0 0 -1.4808 -0.9250 0.3662 C 0 0 -0.2505 -1.8257 0.3302 C 0 0 0.8940 -1.0751 -0.3644 C 0 0 0.4554 -0.3141 -1.6273 C 0 0 -0.0655 0.7621 -0.6433 C 0 0 1.0970 0.3187 0.2643 C 0 0 2.4380 0.9667 -0.0859 C 0 0 0.7742 0.3802 1.7586 C 0 0 -3.1582 1.1295 -0.9784 H 0 0 -2.2504 2.2584 0.0559 H 0 0 -3.2305 0.9682 0.7928 H 0 0 -2.4110 -1.2971 0.7697 H 0 0 -0.4851 -2.7297 -0.2318 H 0 0 0.0541 -2.0960 1.3413 H 0 0 1.8034 -1.6653 -0.4775 H 0 0 -0.3315 -0.8133 -2.1927 H 0 0 1.2840 0.0217 -2.2507 H 0 0 -0.0402 1.7971 -0.9842 H 0 0 2.4715 1.9763 0.3235 H 0 0 3.2492 0.3753 0.3387 H 0 0 2.5486 1.0101 -1.1694 H 0 0 -0.2431 0.0260 1.9254 H 0 0 1.4732 -0.2508 2.3075 H 0 0 0.8625 1.4091 2.1073 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 1 0 4 15 1 0 4 16 1 0 5 8 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 18 1 0 6 19 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 10 1 0 9 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 M END > Phyto_00730 > a-Pinene $$$$ Phyto_00731 SciTegic07211614013D 26 27 0 0 0 0 999 V2000 2.5410 0.5839 0.2635 C 0 0 1.1048 0.3057 -0.1847 C 0 0 0.7107 -1.1816 -0.1216 C 0 0 -0.5564 -1.4731 -0.9350 C 0 0 -1.7751 -0.8647 -0.2250 C 0 0 -1.3495 0.4910 0.3207 C 0 0 -2.1215 1.5484 0.2760 C 0 0 0.0568 0.5168 0.9194 C 0 0 0.4209 -0.9460 1.3711 C 0 0 0.7505 0.9830 -1.5101 C 0 0 3.2337 0.0384 -0.3773 H 0 0 2.7437 1.6524 0.1911 H 0 0 2.6687 0.2590 1.2961 H 0 0 1.5267 -1.8762 -0.3210 H 0 0 -0.6897 -2.5511 -1.0254 H 0 0 -0.4586 -1.0348 -1.9282 H 0 0 -2.0890 -1.5122 0.5937 H 0 0 -2.5931 -0.7388 -0.9343 H 0 0 -3.1063 1.4799 -0.1619 H 0 0 -1.7749 2.4876 0.6812 H 0 0 0.2490 1.3269 1.6230 H 0 0 -0.4178 -1.5274 1.7541 H 0 0 1.3053 -1.0019 2.0058 H 0 0 -0.3262 0.9266 -1.6705 H 0 0 1.0588 2.0280 -1.4780 H 0 0 1.2664 0.4769 -2.3260 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 8 1 0 2 3 1 0 2 10 1 0 3 9 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 15 1 0 4 16 1 0 5 6 1 0 5 17 1 0 5 18 1 0 6 7 2 0 6 8 1 0 7 19 1 0 7 20 1 0 8 9 1 0 8 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 M END > Phyto_00731 > beta-Pinene $$$$ Phyto_00732 SciTegic07211614013D 31 33 0 0 0 0 999 V2000 -0.7492 1.5073 -0.4268 C 0 0 -1.1397 0.2979 0.4353 C 0 0 2 0 0 0 -0.9830 0.5354 1.4875 H 0 0 -0.3308 -0.8212 0.0734 O 0 0 1.0148 -0.6729 0.0595 C 0 0 1.8333 -1.7824 0.1721 C 0 0 3.2148 -1.6375 0.1468 C 0 0 3.7934 -0.3822 0.0079 C 0 0 2.9934 0.7412 -0.1043 C 0 0 1.5972 0.6014 -0.0749 C 0 0 0.7248 1.7760 -0.1817 C 0 0 1.1593 2.9048 -0.0797 O 0 0 3.5543 1.9683 -0.2412 O 0 0 4.0069 -2.7333 0.2584 O 0 0 -2.5913 -0.0356 0.2057 C 0 0 -3.5585 0.4655 1.0567 C 0 0 -4.8901 0.1596 0.8462 C 0 0 -5.2544 -0.6467 -0.2159 C 0 0 -4.2867 -1.1517 -1.0641 C 0 0 -2.9556 -0.8423 -0.8561 C 0 0 -0.9152 1.2814 -1.4801 H 0 0 -1.3395 2.3763 -0.1362 H 0 0 1.3969 -2.7645 0.2797 H 0 0 4.8687 -0.2831 -0.0125 H 0 0 3.7261 2.4180 0.5974 H 0 0 4.2303 -3.1449 -0.5876 H 0 0 -3.2739 1.0957 1.8863 H 0 0 -5.6457 0.5508 1.5112 H 0 0 -6.2947 -0.8857 -0.3805 H 0 0 -4.5710 -1.7853 -1.8912 H 0 0 -2.1999 -1.2335 -1.5212 H 0 0 1 11 1 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 4 1 0 2 15 1 0 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 23 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 24 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 13 25 1 0 14 26 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 27 1 0 17 18 2 0 17 28 1 0 18 19 1 0 18 29 1 0 19 20 2 0 19 30 1 0 20 31 1 0 M END > Phyto_00732 > Pinocembrin $$$$ Phyto_00733 SciTegic07211614013D 48 51 0 0 0 0 999 V2000 -6.0476 0.5808 -2.0818 C 0 0 -6.1003 -0.3962 -1.0402 O 0 0 -5.0411 -0.4487 -0.1889 C 0 0 -5.0257 -1.3759 0.8487 C 0 0 -3.9440 -1.4258 1.7131 C 0 0 -2.8831 -0.5557 1.5438 C 0 0 -2.8984 0.3654 0.5130 C 0 0 -3.9771 0.4243 -0.3495 C 0 0 -1.7393 1.3116 0.3330 C 0 0 2 0 0 0 -2.0757 2.2171 -0.1719 H 0 0 -0.6334 0.6321 -0.4937 C 0 0 1 0 0 0 -0.8896 -0.3804 -0.8055 H 0 0 -0.2528 1.5588 -1.6734 C 0 0 1.1606 1.3324 -1.8513 O 0 0 1.7362 1.2297 -0.5389 C 0 0 1 0 0 0 2.0750 2.2099 -0.2034 H 0 0 0.6403 0.7041 0.4050 C 0 0 1 0 0 0 0.8879 -0.2423 0.8857 H 0 0 0.2379 1.8394 1.4119 C 0 0 -1.1771 1.6437 1.6128 O 0 0 2.8961 0.2678 -0.5624 C 0 0 3.9830 0.4777 0.2657 C 0 0 5.0478 -0.4089 0.2494 C 0 0 5.0249 -1.5032 -0.6099 C 0 0 3.9349 -1.7045 -1.4414 C 0 0 2.8734 -0.8193 -1.4161 C 0 0 6.0698 -2.3733 -0.6333 O 0 0 6.1151 -0.2073 1.0677 O 0 0 6.0698 0.9366 1.9230 C 0 0 -6.0699 -2.2314 1.0136 O 0 0 -6.9518 0.5157 -2.6870 H 0 0 -5.9747 1.5760 -1.6432 H 0 0 -5.1760 0.3957 -2.7097 H 0 0 -3.9297 -2.1443 2.5194 H 0 0 -2.0407 -0.5954 2.2185 H 0 0 -3.9887 1.1481 -1.1511 H 0 0 -0.8012 1.2779 -2.5725 H 0 0 -0.4439 2.6011 -1.4178 H 0 0 0.4304 2.8215 0.9800 H 0 0 0.7774 1.7215 2.3516 H 0 0 4.0004 1.3304 0.9283 H 0 0 3.9148 -2.5528 -2.1096 H 0 0 2.0246 -0.9772 -2.0650 H 0 0 6.7614 -2.1405 -1.2678 H 0 0 6.9800 0.9793 2.5212 H 0 0 5.9899 1.8398 1.3180 H 0 0 5.2049 0.8633 2.5824 H 0 0 -6.7681 -1.8932 1.5909 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 30 1 0 5 6 2 0 5 34 1 0 6 7 1 0 6 35 1 0 7 8 2 0 7 9 1 0 8 36 1 0 9 10 1 0 9 20 1 0 9 11 1 0 11 12 1 0 11 17 1 0 11 13 1 0 13 14 1 0 13 37 1 0 13 38 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 21 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 39 1 0 19 40 1 0 21 26 1 0 21 22 2 0 22 23 1 0 22 41 1 0 23 24 2 0 23 28 1 0 24 25 1 0 24 27 1 0 25 26 2 0 25 42 1 0 26 43 1 0 27 44 1 0 28 29 1 0 29 45 1 0 29 46 1 0 29 47 1 0 30 48 1 0 M END > Phyto_00733 > (+)-Pinoresinol $$$$ Phyto_00734 SciTegic07211614013D 90 95 0 0 0 0 999 V2000 5.3157 -3.2079 -3.5185 C 0 0 5.6136 -2.1445 -2.6116 O 0 0 4.8082 -2.0173 -1.5233 C 0 0 5.0407 -1.0039 -0.5984 C 0 0 4.2174 -0.8788 0.5092 C 0 0 3.1645 -1.7560 0.6904 C 0 0 2.9370 -2.7663 -0.2255 C 0 0 3.7545 -2.8967 -1.3326 C 0 0 1.7915 -3.7237 -0.0198 C 0 0 2 0 0 0 2.0059 -4.6697 -0.5170 H 0 0 0.4953 -3.1175 -0.5861 C 0 0 1 0 0 0 0.6401 -2.1349 -1.0352 H 0 0 -0.1545 -4.1411 -1.5479 C 0 0 -1.5710 -3.9314 -1.3733 O 0 0 -1.7923 -3.7181 0.0302 C 0 0 1 0 0 0 -2.0125 -4.6672 0.5188 H 0 0 -0.5034 -3.1150 0.6162 C 0 0 1 0 0 0 -0.6514 -2.1297 1.0581 H 0 0 0.1701 -4.1592 1.5718 C 0 0 1.5844 -3.9463 1.3844 O 0 0 -2.9406 -2.7623 0.2279 C 0 0 -3.7747 -2.9032 1.3213 C 0 0 -4.8310 -2.0252 1.5046 C 0 0 -5.0493 -1.0029 0.5861 C 0 0 -4.2126 -0.8705 -0.5105 C 0 0 -3.1578 -1.7469 -0.6848 C 0 0 -6.0849 -0.1390 0.7614 O 0 0 -6.2483 0.8857 -0.2212 C 0 0 1 0 0 0 -6.3200 0.4329 -1.2101 H 0 0 -7.5265 1.6755 0.0726 C 0 0 1 0 0 0 -7.4738 2.0949 1.0773 H 0 0 -7.6631 2.8089 -0.9487 C 0 0 2 0 0 0 -7.7667 2.3880 -1.9488 H 0 0 -6.4101 3.6880 -0.8900 C 0 0 1 0 0 0 -6.3343 4.1490 0.0948 H 0 0 -5.1742 2.8214 -1.1457 C 0 0 2 0 0 0 -5.2307 2.3940 -2.1468 H 0 0 -5.1249 1.7680 -0.1812 O 0 0 -3.9145 3.6819 -1.0283 C 0 0 -2.7702 2.9018 -1.3806 O 0 0 -6.4941 4.7065 -1.8888 O 0 0 -8.8146 3.5967 -0.6399 O 0 0 -8.6572 0.8071 -0.0237 O 0 0 -5.6527 -2.1627 2.5794 O 0 0 -5.3684 -3.2347 3.4805 C 0 0 6.0732 -0.1380 -0.7813 O 0 0 6.2518 0.8771 0.2085 C 0 0 1 0 0 0 6.3394 0.4147 1.1917 H 0 0 7.5248 1.6705 -0.0978 C 0 0 1 0 0 0 7.4548 2.0996 -1.0973 H 0 0 7.6768 2.7942 0.9320 C 0 0 2 0 0 0 7.7967 2.3638 1.9262 H 0 0 6.4224 3.6729 0.9019 C 0 0 1 0 0 0 6.3295 4.1434 -0.0770 H 0 0 5.1922 2.8019 1.1697 C 0 0 2 0 0 0 5.2661 2.3649 2.1655 H 0 0 5.1274 1.7589 0.1951 O 0 0 3.9296 3.6615 1.0819 C 0 0 2.7923 2.8758 1.4443 O 0 0 6.5218 4.6817 1.9091 O 0 0 8.8228 3.5859 0.6125 O 0 0 8.6573 0.8019 -0.0278 O 0 0 6.0322 -3.1965 -4.3398 H 0 0 5.3794 -4.1613 -2.9939 H 0 0 4.3082 -3.0772 -3.9134 H 0 0 4.3955 -0.0929 1.2283 H 0 0 2.5207 -1.6545 1.5516 H 0 0 3.5717 -3.6839 -2.0492 H 0 0 0.1191 -5.1578 -1.2659 H 0 0 0.1376 -3.9395 -2.5785 H 0 0 -0.1049 -5.1745 1.2860 H 0 0 -0.1121 -3.9647 2.6065 H 0 0 -3.6033 -3.6977 2.0325 H 0 0 -4.3824 -0.0805 -1.2270 H 0 0 -2.5041 -1.6403 -1.5379 H 0 0 -3.9935 4.5355 -1.7016 H 0 0 -3.8109 4.0364 -0.0028 H 0 0 -1.9340 3.3845 -1.3287 H 0 0 -7.2565 5.2930 -1.7894 H 0 0 -9.6457 3.1027 -0.6585 H 0 0 -8.6370 0.0648 0.5959 H 0 0 -6.0973 -3.2310 4.2910 H 0 0 -5.4241 -4.1830 2.9461 H 0 0 -4.3670 -3.1077 3.8918 H 0 0 4.0183 4.5081 1.7628 H 0 0 3.8088 4.0267 0.0620 H 0 0 1.9546 3.3577 1.4110 H 0 0 7.2805 5.2715 1.8016 H 0 0 9.6543 3.0924 0.6131 H 0 0 8.6254 0.0630 -0.6508 H 0 0 1 2 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 46 1 0 5 6 2 0 5 66 1 0 6 7 1 0 6 67 1 0 7 8 2 0 7 9 1 0 8 68 1 0 9 10 1 0 9 20 1 0 9 11 1 0 11 12 1 0 11 17 1 0 11 13 1 0 13 14 1 0 13 69 1 0 13 70 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 21 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 71 1 0 19 72 1 0 21 26 1 0 21 22 2 0 22 23 1 0 22 73 1 0 23 24 2 0 23 44 1 0 24 25 1 0 24 27 1 0 25 26 2 0 25 74 1 0 26 75 1 0 27 28 1 0 28 29 1 0 28 38 1 0 28 30 1 0 30 31 1 0 30 32 1 0 30 43 1 0 32 33 1 0 32 34 1 0 32 42 1 0 34 35 1 0 34 36 1 0 34 41 1 0 36 37 1 0 36 38 1 0 36 39 1 0 39 40 1 0 39 76 1 0 39 77 1 0 40 78 1 0 41 79 1 0 42 80 1 0 43 81 1 0 44 45 1 0 45 82 1 0 45 83 1 0 45 84 1 0 46 47 1 0 47 48 1 0 47 57 1 0 47 49 1 0 49 50 1 0 49 51 1 0 49 62 1 0 51 52 1 0 51 53 1 0 51 61 1 0 53 54 1 0 53 55 1 0 53 60 1 0 55 56 1 0 55 57 1 0 55 58 1 0 58 59 1 0 58 85 1 0 58 86 1 0 59 87 1 0 60 88 1 0 61 89 1 0 62 90 1 0 M END > Phyto_00734 > Pinoresinol diglucoside $$$$ Phyto_00735 SciTegic07211614013D 28 29 0 0 0 0 999 V2000 5.3072 0.3010 -0.0124 C 0 0 4.8484 -1.0045 -0.0048 C 0 0 3.4937 -1.2629 0.0040 C 0 0 2.5837 -0.2025 0.0053 C 0 0 3.0543 1.1131 -0.0023 C 0 0 4.4119 1.3562 -0.0111 C 0 0 1.1343 -0.4705 0.0086 C 0 0 0.2629 0.5506 0.0099 C 0 0 -1.1866 0.2826 0.0132 C 0 0 -1.6558 -1.0330 0.0093 C 0 0 -3.0184 -1.2795 0.0182 C 0 0 -3.9171 -0.2223 0.0200 C 0 0 -3.4558 1.0865 0.0177 C 0 0 -2.0952 1.3434 0.0145 C 0 0 -4.3409 2.1177 0.0190 O 0 0 -3.4762 -2.5591 0.0205 O 0 0 6.3691 0.4974 -0.0189 H 0 0 5.5529 -1.8231 -0.0062 H 0 0 3.1370 -2.2823 0.0102 H 0 0 2.3567 1.9376 -0.0017 H 0 0 4.7772 2.3725 -0.0170 H 0 0 0.7733 -1.4884 0.0100 H 0 0 0.6239 1.5685 0.0085 H 0 0 -0.9571 -1.8565 0.0034 H 0 0 -4.9791 -0.4186 0.0228 H 0 0 -1.7372 2.3623 0.0128 H 0 0 -4.5991 2.4156 -0.8640 H 0 0 -3.6112 -2.9301 -0.8622 H 0 0 1 6 1 0 1 2 2 0 1 17 1 0 2 3 1 0 2 18 1 0 3 4 2 0 3 19 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 20 1 0 6 21 1 0 7 8 2 0 7 22 1 0 8 9 1 0 8 23 1 0 9 14 1 0 9 10 2 0 10 11 1 0 10 24 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 25 1 0 13 14 2 0 13 15 1 0 14 26 1 0 15 27 1 0 16 28 1 0 M END > Phyto_00735 > Pinosylvin $$$$ Phyto_00736 SciTegic07211614013D 31 32 0 0 0 0 999 V2000 -5.4475 1.3814 -0.0002 C 0 0 -4.0791 1.7931 0.0049 O 0 0 -3.1394 0.8113 -0.0014 C 0 0 -1.7949 1.1415 0.0030 C 0 0 -0.8300 0.1313 -0.0034 C 0 0 -1.2272 -1.2075 -0.0142 C 0 0 -2.5746 -1.5275 -0.0185 C 0 0 -3.5292 -0.5207 -0.0064 C 0 0 -2.9624 -2.8300 -0.0290 O 0 0 0.6029 0.4775 0.0007 C 0 0 1.5283 -0.4949 -0.0055 C 0 0 2.9610 -0.1488 -0.0013 C 0 0 3.3597 1.1904 0.0032 C 0 0 4.7021 1.5067 0.0123 C 0 0 5.6533 0.5016 0.0055 C 0 0 5.2659 -0.8269 -0.0043 C 0 0 3.9271 -1.1583 -0.0077 C 0 0 -5.6462 0.7915 -0.8950 H 0 0 -6.0915 2.2608 0.0057 H 0 0 -5.6486 0.7779 0.8849 H 0 0 -1.4926 2.1782 0.0117 H 0 0 -0.4849 -1.9919 -0.0188 H 0 0 -4.5790 -0.7743 -0.0050 H 0 0 -3.0759 -3.2137 0.8513 H 0 0 0.9082 1.5134 0.0087 H 0 0 1.2230 -1.5308 -0.0135 H 0 0 2.6185 1.9759 0.0036 H 0 0 5.0118 2.5413 0.0203 H 0 0 6.7031 0.7552 0.0081 H 0 0 6.0138 -1.6060 -0.0096 H 0 0 3.6262 -2.1955 -0.0150 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 22 1 0 7 8 2 0 7 9 1 0 8 23 1 0 9 24 1 0 10 11 2 0 10 25 1 0 11 12 1 0 11 26 1 0 12 17 1 0 12 13 2 0 13 14 1 0 13 27 1 0 14 15 2 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 2 0 16 30 1 0 17 31 1 0 M END > Phyto_00736 > Pinosylvin monomethyl ether $$$$ Phyto_00737 SciTegic07211614013D 40 42 0 0 0 0 999 V2000 6.8762 1.3373 0.2637 C 0 0 5.4863 1.9390 0.4836 C 0 0 4.4992 1.3083 -0.5036 C 0 0 4.5541 -0.1528 -0.3588 N 0 0 5.8575 -0.8239 -0.4564 C 0 0 6.8286 -0.1699 0.5248 C 0 0 3.4309 -0.8634 -0.1351 C 0 0 3.5000 -2.0602 0.0787 O 0 0 2.1709 -0.2184 -0.1486 C 0 0 1.0330 -0.9488 -0.0241 C 0 0 -0.2228 -0.3067 -0.0434 C 0 0 -1.3576 -1.0355 0.0752 C 0 0 -2.6654 -0.3669 0.0551 C 0 0 -3.8406 -1.1188 0.1717 C 0 0 -5.0671 -0.4848 0.1570 C 0 0 -5.1345 0.9023 0.0155 C 0 0 -3.9687 1.6478 -0.1056 C 0 0 -2.7411 1.0240 -0.0866 C 0 0 -6.4461 1.2769 0.0261 O 0 0 -7.1925 0.0743 -0.2370 C 0 0 -6.3379 -0.9745 0.2555 O 0 0 7.1918 1.5181 -0.7638 H 0 0 7.5856 1.8021 0.9485 H 0 0 5.5261 3.0160 0.3203 H 0 0 5.1597 1.7371 1.5037 H 0 0 4.7734 1.5851 -1.5216 H 0 0 3.4905 1.6594 -0.2863 H 0 0 5.7446 -1.8792 -0.2080 H 0 0 6.2446 -0.7245 -1.4705 H 0 0 7.8238 -0.5939 0.3907 H 0 0 6.4894 -0.3520 1.5445 H 0 0 2.1147 0.8546 -0.2580 H 0 0 1.0892 -2.0217 0.0853 H 0 0 -0.2790 0.7663 -0.1528 H 0 0 -1.3014 -2.1085 0.1846 H 0 0 -3.7877 -2.1923 0.2771 H 0 0 -4.0253 2.7208 -0.2146 H 0 0 -1.8372 1.6075 -0.1807 H 0 0 -7.3649 -0.0430 -1.3069 H 0 0 -8.1380 0.0841 0.3054 H 0 0 1 6 1 0 1 2 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 24 1 0 2 25 1 0 3 4 1 0 3 26 1 0 3 27 1 0 4 5 1 0 4 7 1 0 5 6 1 0 5 28 1 0 5 29 1 0 6 30 1 0 6 31 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 32 1 0 10 11 1 0 10 33 1 0 11 12 2 0 11 34 1 0 12 13 1 0 12 35 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 36 1 0 15 21 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 17 37 1 0 18 38 1 0 19 20 1 0 20 21 1 0 20 39 1 0 20 40 1 0 M END > Phyto_00737 > Piperine $$$$ Phyto_00738 SciTegic07211614013D 27 27 0 0 0 0 999 V2000 3.6494 0.2809 0.1692 C 0 0 2.1528 0.2155 0.0043 C 0 0 1.5829 -0.9768 -0.1208 C 0 0 0.1289 -1.0980 -0.2758 C 0 0 -0.4244 -2.1740 -0.1868 O 0 0 -0.6582 0.1672 -0.5487 C 0 0 -0.0851 1.2673 0.3563 C 0 0 1.3798 1.5007 -0.0100 C 0 0 -2.1358 -0.0583 -0.2221 C 0 0 -2.9329 1.2005 -0.5700 C 0 0 -2.2878 -0.3621 1.2697 C 0 0 3.9001 0.2418 1.2292 H 0 0 4.1087 -0.5638 -0.3442 H 0 0 4.0216 1.2119 -0.2582 H 0 0 2.1953 -1.8664 -0.1094 H 0 0 -0.5493 0.4534 -1.5948 H 0 0 -0.6486 2.1891 0.2113 H 0 0 -0.1568 0.9563 1.3985 H 0 0 1.4336 1.9390 -1.0065 H 0 0 1.8222 2.1909 0.7083 H 0 0 -2.5124 -0.8993 -0.8043 H 0 0 -2.7465 1.4731 -1.6087 H 0 0 -3.9965 1.0072 -0.4304 H 0 0 -2.6237 2.0179 0.0813 H 0 0 -1.9112 0.4789 1.8520 H 0 0 -3.3405 -0.5228 1.5024 H 0 0 -1.7199 -1.2589 1.5176 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 8 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 9 1 0 6 16 1 0 7 8 1 0 7 17 1 0 7 18 1 0 8 19 1 0 8 20 1 0 9 10 1 0 9 11 1 0 9 21 1 0 10 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 11 27 1 0 M END > Phyto_00738 > Piperitone $$$$ Phyto_00739 SciTegic07211614013D 37 39 0 0 0 0 999 V2000 6.3282 1.7916 0.4070 C 0 0 7.2051 0.6354 -0.1421 C 0 0 6.2502 -0.5760 -0.0931 C 0 0 4.8774 -0.0497 -0.0901 N 0 0 4.9349 1.4214 -0.1660 C 0 0 3.7526 -0.7900 -0.0332 C 0 0 3.8250 -2.0044 0.0217 O 0 0 2.4870 -0.1559 -0.0374 C 0 0 1.3537 -0.9017 0.0199 C 0 0 0.0926 -0.2701 0.0099 C 0 0 -1.0375 -1.0140 0.0614 C 0 0 -2.3509 -0.3563 0.0510 C 0 0 -3.5210 -1.1234 0.0983 C 0 0 -4.7530 -0.4999 0.0932 C 0 0 -4.8306 0.8924 0.0302 C 0 0 -3.6698 1.6533 -0.0221 C 0 0 -2.4369 1.0398 -0.0121 C 0 0 -6.1458 1.2548 0.0335 O 0 0 -6.8747 0.0632 -0.3147 C 0 0 -6.0208 -1.0051 0.1353 O 0 0 6.3188 1.7912 1.4969 H 0 0 6.6647 2.7541 0.0216 H 0 0 8.0710 0.4701 0.4991 H 0 0 7.5161 0.8402 -1.1665 H 0 0 6.4284 -1.1520 0.8149 H 0 0 6.4042 -1.2050 -0.9699 H 0 0 4.8479 1.7516 -1.2011 H 0 0 4.1456 1.8638 0.4418 H 0 0 2.4228 0.9211 -0.0861 H 0 0 1.4179 -1.9787 0.0686 H 0 0 0.0284 0.8069 -0.0388 H 0 0 -0.9733 -2.0910 0.1101 H 0 0 -3.4602 -2.2008 0.1429 H 0 0 -3.7343 2.7303 -0.0705 H 0 0 -1.5368 1.6353 -0.0525 H 0 0 -7.0230 0.0064 -1.3931 H 0 0 -7.8317 0.0338 0.2064 H 0 0 1 5 1 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 25 1 0 3 26 1 0 4 5 1 0 4 6 1 0 5 27 1 0 5 28 1 0 6 7 2 0 6 8 1 0 8 9 2 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 2 0 10 31 1 0 11 12 1 0 11 32 1 0 12 17 1 0 12 13 2 0 13 14 1 0 13 33 1 0 14 20 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 16 34 1 0 17 35 1 0 18 19 1 0 19 20 1 0 19 36 1 0 19 37 1 0 M END > Phyto_00739 > Piperyline $$$$ Phyto_00740 SciTegic07211614013D 81 84 0 0 0 0 999 V2000 7.4789 2.3164 0.9662 C 0 0 8.4458 3.1088 0.3761 C 0 0 9.1882 2.6201 -0.6869 C 0 0 8.9580 1.3311 -1.1579 C 0 0 7.9906 0.5403 -0.5588 C 0 0 7.2499 1.0359 0.4979 C 0 0 6.1946 0.1763 1.1449 C 0 0 4.8541 0.3985 0.4416 C 0 0 3.8535 -0.4166 1.0551 O 0 0 2.5565 -0.2837 0.4701 C 0 0 1 0 0 0 2.6187 -0.4803 -0.6002 H 0 0 1.5987 -1.2867 1.1186 C 0 0 1 0 0 0 1.5671 -1.1166 2.1948 H 0 0 0.1977 -1.0974 0.5291 C 0 0 2 0 0 0 0.2173 -1.3161 -0.5386 H 0 0 -0.2443 0.3530 0.7470 C 0 0 1 0 0 0 -0.3140 0.5569 1.8155 H 0 0 0.7847 1.2926 0.1128 C 0 0 2 0 0 0 0.8236 1.1166 -0.9622 H 0 0 2.0709 1.0434 0.6835 O 0 0 0.3814 2.7445 0.3780 C 0 0 1.2760 3.6206 -0.3106 O 0 0 -1.5199 0.5602 0.1371 O 0 0 -2.3242 1.4866 0.6989 C 0 0 -1.9513 2.1013 1.6802 O 0 0 -3.6039 1.7437 0.1454 C 0 0 -4.4092 2.6712 0.7079 C 0 0 -5.7357 2.9376 0.1342 C 0 0 -6.5718 3.8983 0.7154 C 0 0 -7.8171 4.1441 0.1718 C 0 0 -8.2393 3.4364 -0.9531 C 0 0 -7.4105 2.4836 -1.5307 C 0 0 -6.1646 2.2356 -0.9983 C 0 0 -9.4647 3.6802 -1.4858 O 0 0 -8.6322 5.0763 0.7340 O 0 0 -0.7184 -1.9794 1.1809 O 0 0 -0.8476 -3.2543 0.5486 C 0 0 1 0 0 0 0.1362 -3.7137 0.4525 H 0 0 -1.7512 -4.1548 1.3950 C 0 0 1 0 0 0 -2.7221 -3.6770 1.5255 H 0 0 -1.9333 -5.4978 0.6811 C 0 0 2 0 0 0 -0.9690 -5.9985 0.5946 H 0 0 -2.5077 -5.2468 -0.7165 C 0 0 1 0 0 0 -3.4939 -4.7911 -0.6286 H 0 0 -1.5749 -4.3042 -1.4814 C 0 0 2 0 0 0 -0.6008 -4.7775 -1.6043 H 0 0 -1.4243 -3.0868 -0.7481 O 0 0 -2.1720 -4.0007 -2.8569 C 0 0 -1.2486 -3.2163 -3.6146 O 0 0 -2.6155 -6.4870 -1.4182 O 0 0 -2.8343 -6.3178 1.4281 O 0 0 -1.1483 -4.3709 2.6724 O 0 0 2.0511 -2.6167 0.8571 O 0 0 9.6841 0.8469 -2.2009 O 0 0 10.1400 3.3982 -1.2682 O 0 0 6.9009 2.6985 1.7946 H 0 0 8.6222 4.1090 0.7434 H 0 0 7.8126 -0.4618 -0.9201 H 0 0 6.1019 0.4451 2.1971 H 0 0 6.4791 -0.8726 1.0616 H 0 0 4.9469 0.1297 -0.6106 H 0 0 4.5696 1.4474 0.5250 H 0 0 -0.6354 2.9100 0.0217 H 0 0 0.4285 2.9450 1.4483 H 0 0 1.0797 4.5594 -0.1873 H 0 0 -3.9350 1.1980 -0.7258 H 0 0 -4.0781 3.2169 1.5791 H 0 0 -6.2438 4.4454 1.5868 H 0 0 -7.7418 1.9387 -2.4023 H 0 0 -5.5203 1.4972 -1.4522 H 0 0 -9.4692 4.3714 -2.1620 H 0 0 -8.5176 5.9668 0.3749 H 0 0 -2.3703 -4.9356 -3.3812 H 0 0 -3.1035 -3.4480 -2.7348 H 0 0 -1.5620 -2.9860 -4.4999 H 0 0 -3.1893 -7.1346 -0.9865 H 0 0 -2.5362 -6.5115 2.3274 H 0 0 -0.9986 -3.5608 3.1788 H 0 0 2.9338 -2.8071 1.2032 H 0 0 10.4962 0.3928 -1.9376 H 0 0 11.0173 3.3090 -0.8713 H 0 0 1 6 1 0 1 2 2 0 1 56 1 0 2 3 1 0 2 57 1 0 3 4 2 0 3 55 1 0 4 5 1 0 4 54 1 0 5 6 2 0 5 58 1 0 6 7 1 0 7 8 1 0 7 59 1 0 7 60 1 0 8 9 1 0 8 61 1 0 8 62 1 0 9 10 1 0 10 11 1 0 10 20 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 53 1 0 14 15 1 0 14 16 1 0 14 36 1 0 16 17 1 0 16 18 1 0 16 23 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 21 63 1 0 21 64 1 0 22 65 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 26 66 1 0 27 28 1 0 27 67 1 0 28 33 1 0 28 29 2 0 29 30 1 0 29 68 1 0 30 31 2 0 30 35 1 0 31 32 1 0 31 34 1 0 32 33 2 0 32 69 1 0 33 70 1 0 34 71 1 0 35 72 1 0 36 37 1 0 37 38 1 0 37 47 1 0 37 39 1 0 39 40 1 0 39 41 1 0 39 52 1 0 41 42 1 0 41 43 1 0 41 51 1 0 43 44 1 0 43 45 1 0 43 50 1 0 45 46 1 0 45 47 1 0 45 48 1 0 48 49 1 0 48 73 1 0 48 74 1 0 49 75 1 0 50 76 1 0 51 77 1 0 52 78 1 0 53 79 1 0 54 80 1 0 55 81 1 0 M END > Phyto_00740 > Plantamajoside $$$$ Phyto_00741 SciTegic07211614013D 22 23 0 0 0 0 999 V2000 -3.7402 0.4256 -0.0070 C 0 0 -2.2335 0.3958 -0.0016 C 0 0 -1.5497 1.5479 0.0045 C 0 0 -0.0745 1.5537 0.0099 C 0 0 0.5311 2.6077 0.0151 O 0 0 0.6629 0.2771 0.0085 C 0 0 -0.0537 -0.9345 0.0020 C 0 0 -1.5316 -0.9010 -0.0027 C 0 0 -2.1654 -1.9378 -0.0083 O 0 0 0.6319 -2.1422 -0.0051 C 0 0 2.0204 -2.1510 0.0052 C 0 0 2.7289 -0.9690 0.0111 C 0 0 2.0591 0.2551 0.0131 C 0 0 2.7592 1.4155 0.0198 O 0 0 -4.0831 1.4602 -0.0049 H 0 0 -4.1104 -0.0781 -0.8999 H 0 0 -4.1168 -0.0838 0.8800 H 0 0 -2.0859 2.4854 0.0052 H 0 0 0.0856 -3.0738 -0.0142 H 0 0 2.5498 -3.0924 0.0040 H 0 0 3.8087 -0.9902 0.0146 H 0 0 2.9657 1.7554 -0.8616 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 8 1 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 6 1 0 6 13 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 2 0 10 19 1 0 11 12 1 0 11 20 1 0 12 13 2 0 12 21 1 0 13 14 1 0 14 22 1 0 M END > Phyto_00741 > Plumbagin $$$$ Phyto_00742 SciTegic07211614013D 52 56 0 0 0 0 999 V2000 -4.4289 0.2831 2.6067 C 0 0 -4.3140 0.9294 1.3375 O 0 0 -3.1313 0.7935 0.6801 C 0 0 -2.1038 0.0535 1.2455 C 0 0 -0.9013 -0.0853 0.5781 C 0 0 -0.7159 0.5166 -0.6523 C 0 0 -1.7405 1.2532 -1.2274 C 0 0 -2.9509 1.3955 -0.5594 C 0 0 -3.9570 2.1222 -1.1179 O 0 0 -3.9974 3.5172 -0.8109 C 0 0 -1.5590 1.8403 -2.4406 O 0 0 -0.2897 1.6518 -3.0692 C 0 0 0.2128 -0.8899 1.1965 C 0 0 1 0 0 0 0.1194 -0.8765 2.2825 H 0 0 0.1531 -2.3175 0.6949 C 0 0 2 0 0 0 0.9160 -2.9231 1.1842 H 0 0 0.4148 -2.2480 -0.8435 C 0 0 2 0 0 0 -0.1320 -1.4343 -1.3200 H 0 0 -0.1362 -3.6295 -1.2298 C 0 0 -1.3079 -3.7744 -0.3542 O 0 0 -1.1841 -2.9951 0.7457 C 0 0 -2.0096 -2.8670 1.6187 O 0 0 1.9152 -2.0842 -0.9958 C 0 0 2 0 0 0 2.4237 -2.9661 -0.6061 H 0 0 2.3345 -0.8572 -0.2057 C 0 0 3.5697 -0.3019 -0.5448 C 0 0 3.9874 0.8244 0.1439 C 0 0 3.1904 1.3882 1.1519 C 0 0 1.9677 0.8300 1.4853 C 0 0 1.5549 -0.3071 0.7890 C 0 0 3.8258 2.4705 1.6553 O 0 0 5.1981 2.3463 1.2271 C 0 0 5.1188 1.5553 0.0230 O 0 0 2.2444 -1.9067 -2.3750 O 0 0 -5.4191 0.4709 3.0219 H 0 0 -4.2847 -0.7902 2.4823 H 0 0 -3.6705 0.6754 3.2842 H 0 0 -2.2432 -0.4147 2.2087 H 0 0 0.2267 0.4095 -1.1685 H 0 0 -4.8456 3.9765 -1.3186 H 0 0 -4.1035 3.6493 0.2659 H 0 0 -3.0741 3.9898 -1.1457 H 0 0 0.4960 2.0532 -2.4291 H 0 0 -0.1186 0.5875 -3.2305 H 0 0 -0.2782 2.1709 -4.0276 H 0 0 -0.4340 -3.6465 -2.2782 H 0 0 0.5977 -4.4086 -1.0238 H 0 0 4.1810 -0.7376 -1.3212 H 0 0 1.3520 1.2617 2.2604 H 0 0 5.7894 1.8313 1.9842 H 0 0 5.6216 3.3274 1.0124 H 0 0 3.1904 -1.7959 -2.5424 H 0 0 1 2 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 38 1 0 5 6 2 0 5 13 1 0 6 7 1 0 6 39 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 40 1 0 10 41 1 0 10 42 1 0 11 12 1 0 12 43 1 0 12 44 1 0 12 45 1 0 13 14 1 0 13 30 1 0 13 15 1 0 15 16 1 0 15 21 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 23 1 0 19 20 1 0 19 46 1 0 19 47 1 0 20 21 1 0 21 22 2 0 23 24 1 0 23 25 1 0 23 34 1 0 25 30 1 0 25 26 2 0 26 27 1 0 26 48 1 0 27 33 1 0 27 28 2 0 28 29 1 0 28 31 1 0 29 30 2 0 29 49 1 0 31 32 1 0 32 33 1 0 32 50 1 0 32 51 1 0 34 52 1 0 M END > Phyto_00742 > Podophyllotoxin $$$$ Phyto_00743 SciTegic07211614013D 50 52 0 0 0 0 999 V2000 5.7699 1.1299 -0.4696 C 0 0 7.0728 1.5173 -0.6956 C 0 0 8.1154 0.6339 -0.4469 C 0 0 7.8509 -0.6410 0.0368 C 0 0 6.5517 -1.0353 0.2718 C 0 0 5.4991 -0.1500 0.0226 C 0 0 4.1081 -0.5668 0.2723 C 0 0 3.0985 0.2853 0.0322 C 0 0 1.7070 -0.1316 0.2819 C 0 0 1.4359 -1.4126 0.7679 C 0 0 0.1268 -1.7997 1.0005 C 0 0 -0.9143 -0.9155 0.7566 C 0 0 -0.6504 0.3567 0.2686 C 0 0 0.6549 0.7532 0.0329 C 0 0 -1.6747 1.2166 0.0272 O 0 0 -2.9963 0.7422 0.2925 C 0 0 1 0 0 0 -3.0563 0.3903 1.3224 H 0 0 -3.9989 1.8799 0.0825 C 0 0 1 0 0 0 -3.9112 2.2594 -0.9355 H 0 0 -5.4174 1.3485 0.3103 C 0 0 2 0 0 0 -5.5217 1.0148 1.3427 H 0 0 -5.6678 0.1708 -0.6367 C 0 0 1 0 0 0 -5.6149 0.5160 -1.6692 H 0 0 -4.6007 -0.9009 -0.3989 C 0 0 2 0 0 0 -4.6817 -1.2743 0.6219 H 0 0 -3.3045 -0.3328 -0.5972 O 0 0 -4.8081 -2.0544 -1.3824 C 0 0 -3.8866 -3.1054 -1.0850 O 0 0 -6.9620 -0.3793 -0.3828 O 0 0 -6.3645 2.3851 0.0449 O 0 0 -3.7289 2.9332 1.0097 O 0 0 -0.1383 -3.0461 1.4730 O 0 0 9.3980 1.0182 -0.6771 O 0 0 4.9595 1.8158 -0.6679 H 0 0 7.2833 2.5076 -1.0717 H 0 0 8.6649 -1.3245 0.2288 H 0 0 6.3470 -2.0267 0.6483 H 0 0 3.9005 -1.5576 0.6484 H 0 0 3.3061 1.2762 -0.3440 H 0 0 2.2459 -2.1002 0.9616 H 0 0 -1.9336 -1.2196 0.9435 H 0 0 0.8596 1.7449 -0.3426 H 0 0 -5.8278 -2.4292 -1.2930 H 0 0 -4.6391 -1.6999 -2.3991 H 0 0 -3.9614 -3.8714 -1.6704 H 0 0 -7.6875 0.2473 -0.5094 H 0 0 -6.2641 3.1636 0.6096 H 0 0 -2.8458 3.3174 0.9223 H 0 0 -0.1570 -3.1051 2.4380 H 0 0 9.7112 0.8273 -1.5718 H 0 0 1 6 1 0 1 2 2 0 1 34 1 0 2 3 1 0 2 35 1 0 3 4 2 0 3 33 1 0 4 5 1 0 4 36 1 0 5 6 2 0 5 37 1 0 6 7 1 0 7 8 2 0 7 38 1 0 8 9 1 0 8 39 1 0 9 14 1 0 9 10 2 0 10 11 1 0 10 40 1 0 11 12 2 0 11 32 1 0 12 13 1 0 12 41 1 0 13 14 2 0 13 15 1 0 14 42 1 0 15 16 1 0 16 17 1 0 16 26 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 31 1 0 20 21 1 0 20 22 1 0 20 30 1 0 22 23 1 0 22 24 1 0 22 29 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 1 0 27 43 1 0 27 44 1 0 28 45 1 0 29 46 1 0 30 47 1 0 31 48 1 0 32 49 1 0 33 50 1 0 M END > Phyto_00743 > trans-Polydatin $$$$ Phyto_00744 SciTegic07211614013D 76 80 0 0 0 0 999 V2000 1.1404 3.3368 1.9135 C 0 0 2.0229 2.9169 0.7363 C 0 0 1 0 0 0 1.6108 2.0195 0.2749 H 0 0 2.0690 4.0465 -0.2959 C 0 0 1 0 0 0 2.4432 4.9555 0.1752 H 0 0 3.0018 3.6427 -1.4419 C 0 0 2 0 0 0 2.6015 2.7624 -1.9448 H 0 0 4.3858 3.3212 -0.8699 C 0 0 2 0 0 0 5.0409 2.9796 -1.6714 H 0 0 4.2503 2.2195 0.1845 C 0 0 1 0 0 0 5.2261 2.0163 0.6257 H 0 0 3.3458 2.6473 1.2049 O 0 0 3.7481 1.0311 -0.4298 O 0 0 3.8309 -0.1307 0.3981 C 0 0 2 0 0 0 3.8012 0.1653 1.4468 H 0 0 5.1412 -0.8708 0.1121 C 0 0 2 0 0 0 5.1936 -1.1234 -0.9470 H 0 0 5.1829 -2.1540 0.9476 C 0 0 1 0 0 0 5.1805 -1.8988 2.0073 H 0 0 3.9523 -3.0049 0.6234 C 0 0 2 0 0 0 3.9764 -3.2935 -0.4274 H 0 0 2.7689 -2.2468 0.8824 O 0 0 2.6525 -1.0599 0.0952 C 0 0 1 0 0 0 2.6594 -1.3230 -0.9625 H 0 0 1.4279 -0.3955 0.4130 O 0 0 0.2812 -0.9775 -0.0195 C 0 0 0.3356 -2.2038 -0.6698 C 0 0 -0.8286 -2.8036 -1.1168 C 0 0 -2.0600 -2.1630 -0.9094 C 0 0 -3.3087 -2.7696 -1.3835 C 0 0 -3.3099 -3.7153 -2.1443 O 0 0 -4.5995 -2.1543 -0.8735 C 0 0 -4.4038 -0.6311 -0.8638 C 0 0 2 0 0 0 -4.2100 -0.2828 -1.8783 H 0 0 -3.2948 -0.3028 -0.0272 O 0 0 -2.1114 -0.9235 -0.2444 C 0 0 -0.9358 -0.3435 0.1976 C 0 0 -5.6486 0.0325 -0.3334 C 0 0 -5.8274 0.1744 1.0303 C 0 0 -6.9649 0.7875 1.5188 C 0 0 -7.9335 1.2507 0.6403 C 0 0 -7.7543 1.1020 -0.7274 C 0 0 -6.6124 0.4933 -1.2111 C 0 0 -9.0558 1.8496 1.1186 O 0 0 -9.1731 1.9684 2.5378 C 0 0 -0.7800 -4.0018 -1.7501 O 0 0 3.9554 -4.2605 1.4978 C 0 0 2.8714 -5.1097 1.1159 O 0 0 6.3677 -2.8891 0.6348 O 0 0 6.2476 -0.0358 0.4596 O 0 0 4.9377 4.4935 -0.2674 O 0 0 3.1084 4.7207 -2.3739 O 0 0 0.7553 4.2799 -0.8075 O 0 0 1.4942 4.2877 2.3118 H 0 0 0.1101 3.4456 1.5745 H 0 0 1.1880 2.5762 2.6927 H 0 0 1.2873 -2.6897 -0.8264 H 0 0 -5.4238 -2.4184 -1.5359 H 0 0 -4.8065 -2.5095 0.1360 H 0 0 -0.9638 0.6073 0.7091 H 0 0 -5.0753 -0.1907 1.7140 H 0 0 -7.1021 0.9021 2.5839 H 0 0 -8.5071 1.4615 -1.4133 H 0 0 -6.4726 0.3770 -2.2756 H 0 0 -8.3403 2.5567 2.9232 H 0 0 -10.1124 2.4633 2.7845 H 0 0 -9.1561 0.9760 2.9881 H 0 0 -0.8508 -4.7629 -1.1578 H 0 0 4.8976 -4.7925 1.3662 H 0 0 3.8424 -3.9751 2.5437 H 0 0 2.8119 -5.9267 1.6297 H 0 0 6.4573 -3.7179 1.1250 H 0 0 7.1111 -0.4421 0.3040 H 0 0 5.8135 4.3613 0.1206 H 0 0 3.6851 4.5337 -3.1272 H 0 0 0.1105 4.5357 -0.1338 H 0 0 1 2 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 53 1 0 6 7 1 0 6 8 1 0 6 52 1 0 8 9 1 0 8 10 1 0 8 51 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 23 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 50 1 0 18 19 1 0 18 20 1 0 18 49 1 0 20 21 1 0 20 22 1 0 20 47 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 37 1 0 26 27 2 0 27 28 1 0 27 57 1 0 28 29 2 0 28 46 1 0 29 36 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 58 1 0 32 59 1 0 33 34 1 0 33 35 1 0 33 38 1 0 35 36 1 0 36 37 2 0 37 60 1 0 38 43 1 0 38 39 2 0 39 40 1 0 39 61 1 0 40 41 2 0 40 62 1 0 41 42 1 0 41 44 1 0 42 43 2 0 42 63 1 0 43 64 1 0 44 45 1 0 45 65 1 0 45 66 1 0 45 67 1 0 46 68 1 0 47 48 1 0 47 69 1 0 47 70 1 0 48 71 1 0 49 72 1 0 50 73 1 0 51 74 1 0 52 75 1 0 53 76 1 0 M END > Phyto_00744 > Poncirin $$$$ Phyto_00745 SciTegic07211614013D 45 47 0 0 0 0 999 V2000 -6.1859 -1.2728 -0.0085 C 0 0 -5.7351 -0.2108 -0.9780 C 0 0 -4.8755 0.7014 -0.5971 C 0 0 -4.2405 0.6156 0.7668 C 0 0 -2.7405 0.6499 0.6256 C 0 0 -2.0692 1.8660 0.6452 C 0 0 -0.6865 1.9146 0.5191 C 0 0 0.0402 0.7472 0.3681 C 0 0 -0.6361 -0.4871 0.3495 C 0 0 -2.0336 -0.5296 0.4713 C 0 0 -2.6859 -1.7183 0.4437 O 0 0 0.1406 -1.7232 0.2049 C 0 0 -0.3543 -2.8142 0.3994 O 0 0 1.5952 -1.5677 -0.2012 C 0 0 2.1533 -0.3582 0.5629 C 0 0 2 0 0 0 2.0928 -0.5452 1.6350 H 0 0 1.3866 0.8011 0.2376 O 0 0 3.5915 -0.1360 0.1715 C 0 0 3.8932 0.5975 -0.9611 C 0 0 5.2109 0.8073 -1.3189 C 0 0 6.2317 0.2718 -0.5470 C 0 0 5.9263 -0.4686 0.5858 C 0 0 4.6071 -0.6708 0.9424 C 0 0 7.5287 0.4725 -0.8997 O 0 0 -2.7706 3.0176 0.7945 O 0 0 -6.2731 -0.1982 -2.3856 C 0 0 -6.5857 -0.7999 0.8885 H 0 0 -6.9600 -1.8837 -0.4729 H 0 0 -5.3381 -1.9030 0.2601 H 0 0 -4.6220 1.5150 -1.2606 H 0 0 -4.5389 -0.3155 1.2486 H 0 0 -4.5677 1.4599 1.3737 H 0 0 -0.1773 2.8668 0.5394 H 0 0 -2.7966 -2.1265 1.3133 H 0 0 1.6642 -1.3925 -1.2748 H 0 0 2.1541 -2.4649 0.0649 H 0 0 3.0980 1.0102 -1.5643 H 0 0 5.4461 1.3841 -2.2012 H 0 0 6.7192 -0.8862 1.1885 H 0 0 4.3688 -1.2468 1.8244 H 0 0 7.8858 -0.2064 -1.4885 H 0 0 -3.0562 3.4152 -0.0395 H 0 0 -5.6281 -0.7993 -3.0265 H 0 0 -7.2811 -0.6130 -2.3931 H 0 0 -6.2993 0.8268 -2.7554 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 25 1 0 7 8 2 0 7 33 1 0 8 17 1 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 11 34 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 35 1 0 14 36 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 23 1 0 18 19 2 0 19 20 1 0 19 37 1 0 20 21 2 0 20 38 1 0 21 22 1 0 21 24 1 0 22 23 2 0 22 39 1 0 23 40 1 0 24 41 1 0 25 42 1 0 26 43 1 0 26 44 1 0 26 45 1 0 M END > Phyto_00745 > 6-Prenylnaringenin $$$$ Phyto_00746 SciTegic07211614013D 45 47 0 0 0 0 999 V2000 0.9923 -3.3547 0.2702 C 0 0 -0.1613 -3.4842 -0.6908 C 0 0 -1.3366 -3.0013 -0.3721 C 0 0 -1.5055 -2.2053 0.8963 C 0 0 -2.1245 -0.8700 0.5728 C 0 0 -3.5062 -0.7289 0.5744 C 0 0 -4.0942 0.4963 0.2842 C 0 0 -3.3033 1.5903 -0.0178 C 0 0 -1.9064 1.4512 -0.0305 C 0 0 -1.3146 0.2104 0.2697 C 0 0 0.0316 0.0682 0.2740 O 0 0 0.8208 0.9935 -0.4734 C 0 0 1 0 0 0 0.6374 0.8507 -1.5384 H 0 0 0.4383 2.4262 -0.0745 C 0 0 -1.0437 2.5911 -0.3600 C 0 0 -1.4917 3.6135 -0.8368 O 0 0 2.2805 0.7622 -0.1789 C 0 0 2.6768 0.3820 1.0900 C 0 0 4.0137 0.1638 1.3610 C 0 0 4.9601 0.3371 0.3615 C 0 0 4.5605 0.7241 -0.9094 C 0 0 3.2218 0.9359 -1.1767 C 0 0 6.2765 0.1285 0.6270 O 0 0 -3.8731 2.7883 -0.2991 O 0 0 -4.2898 -1.7969 0.8680 O 0 0 0.0371 -4.1692 -2.0184 C 0 0 0.7118 -3.7796 1.2339 H 0 0 1.8561 -3.8893 -0.1250 H 0 0 1.2434 -2.3016 0.3966 H 0 0 -2.1846 -3.1737 -1.0184 H 0 0 -0.5316 -2.0513 1.3610 H 0 0 -2.1537 -2.7495 1.5832 H 0 0 -5.1697 0.5945 0.2947 H 0 0 0.6311 2.5800 0.9872 H 0 0 1.0128 3.1414 -0.6633 H 0 0 1.9401 0.2515 1.8689 H 0 0 4.3223 -0.1378 2.3510 H 0 0 5.2953 0.8593 -1.6893 H 0 0 2.9102 1.2372 -2.1659 H 0 0 6.7454 0.9163 0.9345 H 0 0 -4.0089 3.3509 0.4757 H 0 0 -4.5437 -2.3222 0.0968 H 0 0 0.3391 -3.4345 -2.7648 H 0 0 0.8122 -4.9296 -1.9226 H 0 0 -0.8965 -4.6391 -2.3279 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 25 1 0 7 8 2 0 7 33 1 0 8 9 1 0 8 24 1 0 9 15 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 17 1 0 14 15 1 0 14 34 1 0 14 35 1 0 15 16 2 0 17 22 1 0 17 18 2 0 18 19 1 0 18 36 1 0 19 20 2 0 19 37 1 0 20 21 1 0 20 23 1 0 21 22 2 0 21 38 1 0 22 39 1 0 23 40 1 0 24 41 1 0 25 42 1 0 26 43 1 0 26 44 1 0 26 45 1 0 M END > Phyto_00746 > 8-Prenylnaringenin $$$$ Phyto_00747 SciTegic07211614013D 61 63 0 0 0 0 999 V2000 0.1931 4.1280 2.3851 C 0 0 -0.0572 2.7498 2.1023 O 0 0 -1.1553 2.4632 1.3581 C 0 0 -1.4572 1.1443 1.0523 C 0 0 -2.5747 0.8510 0.2891 C 0 0 -3.4005 1.8930 -0.1615 C 0 0 -3.0838 3.2173 0.1601 C 0 0 -1.9763 3.4936 0.9091 C 0 0 -4.5936 1.5938 -0.9691 C 0 0 -4.8660 0.4424 -1.2473 O 0 0 -5.3844 2.5965 -1.4002 O 0 0 -6.5442 2.2274 -2.1920 C 0 0 -2.8729 -0.4364 -0.0168 O 0 0 -1.9863 -1.4426 0.4767 C 0 0 1 0 0 0 -1.8890 -1.3431 1.5578 H 0 0 -2.5468 -2.8268 0.1399 C 0 0 1 0 0 0 -2.6836 -2.9120 -0.9382 H 0 0 -1.5622 -3.8981 0.6185 C 0 0 2 0 0 0 -1.4642 -3.8450 1.7028 H 0 0 -0.1980 -3.6493 -0.0321 C 0 0 1 0 0 0 -0.2862 -3.7515 -1.1137 H 0 0 0.2718 -2.2333 0.3113 C 0 0 2 0 0 0 0.3989 -2.1440 1.3902 H 0 0 -0.7034 -1.2883 -0.1336 O 0 0 1.6060 -1.9556 -0.3843 C 0 0 2.1010 -0.6797 0.0269 O 0 0 3.3499 -0.3215 -0.5682 C 0 0 1 0 0 0 3.2642 -0.3756 -1.6535 H 0 0 3.7215 1.1053 -0.1559 C 0 0 1 0 0 0 3.7677 1.1700 0.9312 H 0 0 5.0889 1.4598 -0.7484 C 0 0 2 0 0 0 5.0311 1.4447 -1.8368 H 0 0 6.1203 0.4307 -0.2756 C 0 0 1 0 0 0 6.2149 0.4818 0.8091 H 0 0 5.6559 -0.9700 -0.6832 C 0 0 4.3653 -1.2238 -0.1247 O 0 0 7.3851 0.7103 -0.8790 O 0 0 5.4772 2.7628 -0.3084 O 0 0 2.7369 2.0164 -0.6483 O 0 0 0.7477 -4.5994 0.4630 O 0 0 -2.0433 -5.1908 0.2448 O 0 0 -3.8035 -3.0058 0.7962 O 0 0 1.0982 4.2170 2.9859 H 0 0 0.3225 4.6731 1.4502 H 0 0 -0.6505 4.5451 2.9352 H 0 0 -0.8196 0.3476 1.4060 H 0 0 -3.7166 4.0220 -0.1842 H 0 0 -1.7360 4.5174 1.1548 H 0 0 -6.2188 1.7039 -3.0909 H 0 0 -7.1916 1.5751 -1.6059 H 0 0 -7.0929 3.1262 -2.4735 H 0 0 1.4599 -1.9577 -1.4644 H 0 0 2.3249 -2.7288 -0.1133 H 0 0 5.6004 -1.0326 -1.7700 H 0 0 6.3647 -1.7102 -0.3120 H 0 0 8.0871 0.0963 -0.6235 H 0 0 6.3387 3.0497 -0.6410 H 0 0 1.8451 1.8506 -0.3134 H 0 0 0.5130 -5.5196 0.2804 H 0 0 -2.9077 -5.4117 0.6178 H 0 0 -4.4750 -2.3574 0.5437 H 0 0 1 2 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 46 1 0 5 6 2 0 5 13 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 47 1 0 8 48 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 49 1 0 12 50 1 0 12 51 1 0 13 14 1 0 14 15 1 0 14 24 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 42 1 0 18 19 1 0 18 20 1 0 18 41 1 0 20 21 1 0 20 22 1 0 20 40 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 25 52 1 0 25 53 1 0 26 27 1 0 27 28 1 0 27 36 1 0 27 29 1 0 29 30 1 0 29 31 1 0 29 39 1 0 31 32 1 0 31 33 1 0 31 38 1 0 33 34 1 0 33 35 1 0 33 37 1 0 35 36 1 0 35 54 1 0 35 55 1 0 37 56 1 0 38 57 1 0 39 58 1 0 40 59 1 0 41 60 1 0 42 61 1 0 M END > Phyto_00747 > Primeverin $$$$ Phyto_00748 SciTegic07211614013D 61 64 0 0 0 0 999 V2000 6.7616 3.5447 0.9463 C 0 0 6.8123 2.1388 0.3448 C 0 0 8.0938 1.4363 0.7978 C 0 0 5.5973 1.3379 0.8172 C 0 0 2 0 0 0 5.5555 1.3040 1.9059 H 0 0 5.6194 -0.0912 0.2252 C 0 0 4.1455 -0.3510 -0.0203 C 0 0 3.4984 0.8811 0.0398 C 0 0 4.3831 1.8876 0.2781 O 0 0 2.1189 0.9413 -0.1410 C 0 0 1.3925 -0.2115 -0.3846 C 0 0 2.0562 -1.4497 -0.4513 C 0 0 3.4433 -1.5115 -0.2660 C 0 0 4.0900 -2.7029 -0.3287 O 0 0 4.2258 -3.4324 0.8926 C 0 0 1.2597 -2.6577 -0.7158 C 0 0 1.7797 -3.7586 -0.7867 O 0 0 -0.1418 -2.4881 -0.8847 C 0 0 -0.6763 -1.2579 -0.7991 C 0 0 0.0549 -0.1636 -0.5595 O 0 0 -2.1643 -1.1045 -0.9815 C 0 0 -2.7494 -0.6480 0.2397 O 0 0 -4.1656 -0.4688 0.1743 C 0 0 1 0 0 0 -4.6339 -1.3940 -0.1617 H 0 0 -4.6983 -0.1016 1.5618 C 0 0 1 0 0 0 -4.2006 0.8012 1.9158 H 0 0 -6.2070 0.1476 1.4714 C 0 0 2 0 0 0 -6.7103 -0.7694 1.1650 H 0 0 -6.4708 1.2468 0.4377 C 0 0 1 0 0 0 -6.0088 2.1768 0.7690 H 0 0 -5.8696 0.8275 -0.9063 C 0 0 2 0 0 0 -6.3605 -0.0805 -1.2567 H 0 0 -4.4711 0.5815 -0.7452 O 0 0 -6.0763 1.9464 -1.9291 C 0 0 -5.6203 1.5101 -3.2112 O 0 0 -7.8795 1.4373 0.2921 O 0 0 -6.7006 0.5604 2.7473 O 0 0 -4.4439 -1.1747 2.4704 O 0 0 6.7976 2.2300 -1.0812 O 0 0 6.7729 3.4752 2.0340 H 0 0 7.6272 4.1153 0.6097 H 0 0 5.8487 4.0452 0.6236 H 0 0 8.1299 0.4347 0.3693 H 0 0 8.9594 2.0069 0.4612 H 0 0 8.1050 1.3667 1.8855 H 0 0 6.0265 -0.8039 0.9424 H 0 0 6.1806 -0.1175 -0.7088 H 0 0 1.6124 1.8939 -0.0905 H 0 0 4.7602 -4.3631 0.7024 H 0 0 4.7833 -2.8340 1.6132 H 0 0 3.2374 -3.6564 1.2937 H 0 0 -0.7730 -3.3424 -1.0802 H 0 0 -2.3607 -0.3797 -1.7717 H 0 0 -2.5979 -2.0664 -1.2549 H 0 0 -7.1360 2.1956 -1.9859 H 0 0 -5.5119 2.8272 -1.6231 H 0 0 -5.7210 2.1707 -3.9102 H 0 0 -8.3273 1.7000 1.1079 H 0 0 -6.5607 -0.0873 3.4515 H 0 0 -3.5067 -1.3896 2.5728 H 0 0 6.0120 2.6654 -1.4394 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 2 4 1 0 2 39 1 0 3 43 1 0 3 44 1 0 3 45 1 0 4 5 1 0 4 9 1 0 4 6 1 0 6 7 1 0 6 46 1 0 6 47 1 0 7 13 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 48 1 0 11 20 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 1 0 15 49 1 0 15 50 1 0 15 51 1 0 16 17 2 0 16 18 1 0 18 19 2 0 18 52 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 53 1 0 21 54 1 0 22 23 1 0 23 24 1 0 23 33 1 0 23 25 1 0 25 26 1 0 25 27 1 0 25 38 1 0 27 28 1 0 27 29 1 0 27 37 1 0 29 30 1 0 29 31 1 0 29 36 1 0 31 32 1 0 31 33 1 0 31 34 1 0 34 35 1 0 34 55 1 0 34 56 1 0 35 57 1 0 36 58 1 0 37 59 1 0 38 60 1 0 39 61 1 0 M END > Phyto_00748 > Prim-O-glucosylcimifugin $$$$ Phyto_00749 SciTegic07211614013D 31 31 0 0 0 0 999 V2000 6.1241 0.3653 -0.4530 C 0 0 4.6693 0.2607 -0.9149 C 0 0 3.7673 0.0057 0.2943 C 0 0 2.3124 -0.0988 -0.1677 C 0 0 1.4104 -0.3538 1.0416 C 0 0 -0.0225 -0.4567 0.5866 C 0 0 -0.5608 -1.6572 0.3350 C 0 0 -1.9665 -1.7630 -0.1122 C 0 0 -2.4500 -2.8548 -0.3390 O 0 0 -2.7773 -0.5526 -0.2885 C 0 0 -2.2442 0.6600 -0.0313 C 0 0 -0.8331 0.7657 0.4176 C 0 0 -0.3470 1.8544 0.6455 O 0 0 -2.9919 1.7772 -0.1883 O 0 0 -4.3415 1.5989 -0.6229 C 0 0 6.4195 -0.5658 0.0307 H 0 0 6.7667 0.5469 -1.3145 H 0 0 6.2226 1.1891 0.2539 H 0 0 4.5708 -0.5631 -1.6218 H 0 0 4.3739 1.1918 -1.3987 H 0 0 3.8658 0.8296 1.0012 H 0 0 4.0627 -0.9253 0.7780 H 0 0 2.2140 -0.9226 -0.8745 H 0 0 2.0170 0.8323 -0.6514 H 0 0 1.5089 0.4701 1.7485 H 0 0 1.7058 -1.2848 1.5253 H 0 0 0.0334 -2.5505 0.4595 H 0 0 -3.8021 -0.6327 -0.6198 H 0 0 -4.3480 1.1032 -1.5937 H 0 0 -4.8785 0.9865 0.1014 H 0 0 -4.8272 2.5709 -0.7080 H 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 2 19 1 0 2 20 1 0 3 4 1 0 3 21 1 0 3 22 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 25 1 0 5 26 1 0 6 12 1 0 6 7 2 0 7 8 1 0 7 27 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 28 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 29 1 0 15 30 1 0 15 31 1 0 M END > Phyto_00749 > Primin $$$$ Phyto_00750 SciTegic07211614013D 61 63 0 0 0 0 999 V2000 -0.6636 -4.8759 -2.0466 C 0 0 -1.8197 -4.6054 -1.2514 O 0 0 -2.0632 -3.3046 -0.9384 C 0 0 -3.1649 -2.9750 -0.1717 C 0 0 -3.4110 -1.6381 0.1538 C 0 0 -2.5425 -0.6404 -0.3094 C 0 0 -1.4412 -0.9875 -1.0773 C 0 0 -1.2032 -2.3107 -1.3899 C 0 0 -2.7755 0.6609 -0.0026 O 0 0 -1.8449 1.6223 -0.5042 C 0 0 1 0 0 0 -1.7609 1.5171 -1.5858 H 0 0 -2.3347 3.0326 -0.1650 C 0 0 1 0 0 0 -2.4577 3.1258 0.9140 H 0 0 -1.3027 4.0541 -0.6527 C 0 0 2 0 0 0 -1.2170 3.9962 -1.7378 H 0 0 0.0527 3.7398 -0.0122 C 0 0 1 0 0 0 -0.0220 3.8473 1.0699 H 0 0 0.4503 2.3023 -0.3573 C 0 0 2 0 0 0 0.5645 2.2057 -1.4370 H 0 0 -0.5663 1.4063 0.0964 O 0 0 1.7747 1.9606 0.3284 C 0 0 2.2038 0.6616 -0.0848 O 0 0 3.4383 0.2436 0.5012 C 0 0 1 0 0 0 3.3642 0.3038 1.5870 H 0 0 3.7359 -1.2004 0.0890 C 0 0 1 0 0 0 3.7697 -1.2703 -0.9982 H 0 0 5.0890 -1.6207 0.6712 C 0 0 2 0 0 0 5.0399 -1.5997 1.7599 H 0 0 6.1659 -0.6445 0.1879 C 0 0 1 0 0 0 6.2490 -0.7021 -0.8974 H 0 0 5.7743 0.7781 0.5962 C 0 0 4.4932 1.0942 0.0476 O 0 0 7.4203 -0.9849 0.7817 O 0 0 5.4092 -2.9420 0.2309 O 0 0 2.7118 -2.0612 0.5913 O 0 0 1.0397 4.6422 -0.5159 O 0 0 -1.7163 5.3689 -0.2754 O 0 0 -3.5862 3.2719 -0.8119 O 0 0 -4.5807 -1.2789 0.9757 C 0 0 -4.7940 -0.1153 1.2533 O 0 0 -5.4135 -2.2410 1.4193 O 0 0 -6.5448 -1.8143 2.2234 C 0 0 0.2270 -4.5292 -1.5225 H 0 0 -0.5868 -5.9488 -2.2229 H 0 0 -0.7492 -4.3561 -3.0008 H 0 0 -3.8316 -3.7490 0.1788 H 0 0 -0.7684 -0.2207 -1.4318 H 0 0 -0.3439 -2.5750 -1.9884 H 0 0 1.6373 1.9710 1.4097 H 0 0 2.5283 2.6975 0.0508 H 0 0 5.7309 0.8452 1.6833 H 0 0 6.5157 1.4819 0.2179 H 0 0 8.1495 -0.4067 0.5192 H 0 0 6.2550 -3.2729 0.5627 H 0 0 1.8265 -1.8522 0.2632 H 0 0 0.8516 5.5729 -0.3329 H 0 0 -2.5721 5.6320 -0.6408 H 0 0 -4.2865 2.6572 -0.5534 H 0 0 -6.1839 -1.3046 3.1167 H 0 0 -7.1669 -1.1332 1.6428 H 0 0 -7.1327 -2.6849 2.5142 H 0 0 1 2 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 46 1 0 5 6 2 0 5 39 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 47 1 0 8 48 1 0 9 10 1 0 10 11 1 0 10 20 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 38 1 0 14 15 1 0 14 16 1 0 14 37 1 0 16 17 1 0 16 18 1 0 16 36 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 21 49 1 0 21 50 1 0 22 23 1 0 23 24 1 0 23 32 1 0 23 25 1 0 25 26 1 0 25 27 1 0 25 35 1 0 27 28 1 0 27 29 1 0 27 34 1 0 29 30 1 0 29 31 1 0 29 33 1 0 31 32 1 0 31 51 1 0 31 52 1 0 33 53 1 0 34 54 1 0 35 55 1 0 36 56 1 0 37 57 1 0 38 58 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 59 1 0 42 60 1 0 42 61 1 0 M END > Phyto_00750 > Primulaverin $$$$ Phyto_00751 SciTegic07211614013D 74 78 0 0 0 0 999 V2000 5.6175 0.8521 -2.1827 C 0 0 4.8840 0.1837 -1.0485 C 0 0 5.4716 -0.8664 -0.4135 C 0 0 4.8073 -1.5030 0.6605 C 0 0 5.3083 -2.4800 1.1991 O 0 0 3.5668 -1.0110 1.1097 C 0 0 2.9942 0.0596 0.4997 C 0 0 3.6060 0.6316 -0.6398 C 0 0 2.9296 1.6199 -1.3553 C 0 0 1.6162 1.9660 -1.0118 C 0 0 1.0025 1.4920 0.0811 C 0 0 1.7183 0.6272 1.0725 C 0 0 1 0 0 0 0.8479 -0.5054 1.5953 C 0 0 -0.6025 -0.1004 1.8220 C 0 0 -1.2063 0.5507 0.5742 C 0 0 2 0 0 0 -0.4507 1.8601 0.3061 C 0 0 2 0 0 0 -1.0264 2.5083 -0.9527 C 0 0 -2.4901 2.8622 -0.7437 C 0 0 -3.3444 1.6904 -0.2747 C 0 0 2 0 0 0 -2.6846 0.8122 0.7647 C 0 0 1 0 0 0 -2.7434 1.4243 1.7199 H 0 0 -3.4910 -0.4247 1.1097 C 0 0 -4.2753 -1.1042 0.0083 C 0 0 2 0 0 0 -4.8298 -0.1650 -1.0524 C 0 0 -3.8162 0.8845 -1.4824 C 0 0 -5.5006 -1.7830 0.6802 C 0 0 -3.4884 -2.2161 -0.6392 C 0 0 -3.2991 -2.2067 -1.8325 O 0 0 -2.9984 -3.2160 0.1103 O 0 0 -2.2510 -4.2520 -0.5800 C 0 0 -4.6002 2.3223 0.3823 C 0 0 -0.5864 2.8392 1.4691 C 0 0 -0.9468 -0.3890 -0.6094 C 0 0 2.1561 1.4850 2.2687 C 0 0 6.6928 -1.3061 -0.8199 O 0 0 6.2342 1.6606 -1.7901 H 0 0 6.2522 0.1222 -2.6852 H 0 0 4.8968 1.2570 -2.8931 H 0 0 3.0857 -1.4783 1.9559 H 0 0 3.3968 2.1375 -2.1788 H 0 0 1.0866 2.6465 -1.6607 H 0 0 0.9104 -1.3667 0.9283 H 0 0 1.2636 -0.8360 2.5648 H 0 0 -1.1794 -1.0071 2.0523 H 0 0 -0.6874 0.5623 2.6786 H 0 0 -0.9023 1.8695 -1.8203 H 0 0 -0.4696 3.4404 -1.1413 H 0 0 -2.9007 3.2227 -1.7018 H 0 0 -2.5867 3.6898 -0.0361 H 0 0 -4.1985 -0.1556 1.9192 H 0 0 -2.8218 -1.1738 1.5673 H 0 0 -5.0978 -0.7671 -1.9388 H 0 0 -5.7519 0.2972 -0.7019 H 0 0 -2.9788 0.4266 -1.9978 H 0 0 -4.3024 1.5741 -2.1891 H 0 0 -6.0674 -2.3341 -0.0702 H 0 0 -5.1566 -2.4705 1.4530 H 0 0 -6.1374 -1.0208 1.1292 H 0 0 -1.9124 -4.9969 0.1402 H 0 0 -2.8914 -4.7289 -1.3220 H 0 0 -1.3881 -3.8080 -1.0763 H 0 0 -4.2991 2.9140 1.2468 H 0 0 -5.1038 2.9646 -0.3401 H 0 0 -5.2796 1.5321 0.7017 H 0 0 -1.6232 3.1656 1.5502 H 0 0 -0.2868 2.3477 2.3947 H 0 0 0.0539 3.7036 1.2930 H 0 0 -1.4011 0.0259 -1.5091 H 0 0 0.1275 -0.4949 -0.7604 H 0 0 -1.3823 -1.3660 -0.3999 H 0 0 1.2755 1.8241 2.8142 H 0 0 2.7868 0.8911 2.9302 H 0 0 2.7167 2.3485 1.9108 H 0 0 7.0276 -2.0597 -0.3148 H 0 0 1 2 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 8 1 0 2 3 2 0 3 4 1 0 3 35 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 39 1 0 7 12 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 40 1 0 10 11 2 0 10 41 1 0 11 16 1 0 11 12 1 0 12 13 1 0 12 34 1 0 13 14 1 0 13 42 1 0 13 43 1 0 14 15 1 0 14 44 1 0 14 45 1 0 15 20 1 0 15 16 1 0 15 33 1 0 16 17 1 0 16 32 1 0 17 18 1 0 17 46 1 0 17 47 1 0 18 19 1 0 18 48 1 0 18 49 1 0 19 25 1 0 19 20 1 0 19 31 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 50 1 0 22 51 1 0 23 24 1 0 23 26 1 0 23 27 1 0 24 25 1 0 24 52 1 0 24 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 59 1 0 30 60 1 0 30 61 1 0 31 62 1 0 31 63 1 0 31 64 1 0 32 65 1 0 32 66 1 0 32 67 1 0 33 68 1 0 33 69 1 0 33 70 1 0 34 71 1 0 34 72 1 0 34 73 1 0 35 74 1 0 M END > Phyto_00751 > Pristimerin $$$$ Phyto_00752 SciTegic07211614013D 68 73 0 0 0 0 999 V2000 -2.7569 0.7199 3.1185 C 0 0 -3.7289 0.6112 1.9410 C 0 0 1 0 0 0 -3.9140 1.6014 1.5246 H 0 0 -3.0927 -0.2881 0.8734 C 0 0 2 0 0 0 -2.8218 -1.2473 1.3145 H 0 0 -1.9214 0.3611 0.3773 O 0 0 -1.0321 0.8463 1.2827 C 0 0 -1.3753 1.0428 2.6082 C 0 0 -0.4350 1.5469 3.4999 C 0 0 0.8454 1.8500 3.0674 C 0 0 1.1910 1.6501 1.7391 C 0 0 0.2545 1.1502 0.8497 C 0 0 0.6313 0.9331 -0.5932 C 0 0 2 0 0 0 -0.2559 1.0320 -1.2185 H 0 0 1.2185 -0.4705 -0.7606 C 0 0 2 0 0 0 0.5749 -1.1992 -0.2679 H 0 0 2.6092 -0.4918 -0.1157 C 0 0 2 0 0 0 2.5390 -0.1613 0.9206 H 0 0 3.4575 0.3944 -0.8470 O 0 0 2.9960 1.6457 -1.1061 C 0 0 3.9101 2.6232 -1.4841 C 0 0 3.4812 3.9108 -1.7621 C 0 0 2.1348 4.2272 -1.6637 C 0 0 1.2233 3.2545 -1.2861 C 0 0 1.6529 1.9627 -1.0052 C 0 0 -0.0962 3.5648 -1.1892 O 0 0 4.3786 4.8622 -2.1310 O 0 0 3.1711 -1.8892 -0.1658 C 0 0 3.0448 -2.7231 0.9295 C 0 0 3.5559 -4.0102 0.8830 C 0 0 4.2058 -4.4564 -0.2637 C 0 0 4.3340 -3.6135 -1.3560 C 0 0 3.8168 -2.3325 -1.3051 C 0 0 4.7136 -5.7170 -0.3123 O 0 0 3.4271 -4.8338 1.9575 O 0 0 1.3272 -0.7846 -2.1504 O 0 0 2.4466 1.9450 1.3109 O 0 0 -0.7736 1.7426 4.8014 O 0 0 -4.0685 -0.5056 -0.2543 C 0 0 -4.8578 -1.6404 -0.2741 C 0 0 -5.7555 -1.8419 -1.3102 C 0 0 -5.8601 -0.9000 -2.3292 C 0 0 -5.0619 0.2324 -2.3062 C 0 0 -4.1721 0.4299 -1.2669 C 0 0 -6.7397 -1.0933 -3.3482 O 0 0 -6.5324 -2.9579 -1.3314 O 0 0 -4.9599 0.0363 2.3839 O 0 0 -2.7324 -0.2274 3.6571 H 0 0 -3.0894 1.5109 3.7907 H 0 0 1.5731 2.2414 3.7629 H 0 0 4.9589 2.3775 -1.5610 H 0 0 1.7973 5.2298 -1.8812 H 0 0 -0.3636 3.8769 -0.3138 H 0 0 4.5242 4.9166 -3.0855 H 0 0 2.5441 -2.3727 1.8200 H 0 0 4.8377 -3.9575 -2.2473 H 0 0 3.9177 -1.6764 -2.1571 H 0 0 5.6287 -5.7845 -0.0070 H 0 0 4.1580 -4.7750 2.5880 H 0 0 1.6930 -1.6619 -2.3280 H 0 0 3.0916 1.2423 1.4701 H 0 0 -0.6120 0.9768 5.3693 H 0 0 -4.7745 -2.3700 0.5178 H 0 0 -5.1377 0.9626 -3.0984 H 0 0 -3.5534 1.3150 -1.2480 H 0 0 -7.6180 -0.7232 -3.1851 H 0 0 -6.1328 -3.7065 -1.7952 H 0 0 -5.4154 0.5555 3.0608 H 0 0 1 8 1 0 1 2 1 0 1 48 1 0 1 49 1 0 2 3 1 0 2 4 1 0 2 47 1 0 4 5 1 0 4 6 1 0 4 39 1 0 6 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 38 1 0 10 11 1 0 10 50 1 0 11 12 2 0 11 37 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 36 1 0 17 18 1 0 17 19 1 0 17 28 1 0 19 20 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 51 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 52 1 0 24 25 2 0 24 26 1 0 26 53 1 0 27 54 1 0 28 33 1 0 28 29 2 0 29 30 1 0 29 55 1 0 30 31 2 0 30 35 1 0 31 32 1 0 31 34 1 0 32 33 2 0 32 56 1 0 33 57 1 0 34 58 1 0 35 59 1 0 36 60 1 0 37 61 1 0 38 62 1 0 39 44 1 0 39 40 2 0 40 41 1 0 40 63 1 0 41 42 2 0 41 46 1 0 42 43 1 0 42 45 1 0 43 44 2 0 43 64 1 0 44 65 1 0 45 66 1 0 46 67 1 0 47 68 1 0 M END > Phyto_00752 > Procyanidin B1 $$$$ Phyto_00753 SciTegic07211614013D 68 73 0 0 0 0 999 V2000 -2.7434 0.6653 3.1895 C 0 0 -3.7341 0.4933 2.0354 C 0 0 2 0 0 0 -4.6514 0.0342 2.4039 H 0 0 -3.0897 -0.4138 0.9793 C 0 0 2 0 0 0 -2.7785 -1.3510 1.4408 H 0 0 -1.9505 0.2596 0.4422 O 0 0 -1.0599 0.7971 1.3161 C 0 0 -1.3830 1.0177 2.6429 C 0 0 -0.4420 1.5751 3.5016 C 0 0 0.8188 1.9078 3.0348 C 0 0 1.1443 1.6842 1.7052 C 0 0 0.2072 1.1306 0.8488 C 0 0 0.5620 0.8877 -0.5955 C 0 0 2 0 0 0 -0.3402 0.9421 -1.2048 H 0 0 1.1905 -0.5006 -0.7390 C 0 0 2 0 0 0 0.5803 -1.2362 -0.2149 H 0 0 2.5945 -0.4595 -0.1221 C 0 0 2 0 0 0 2.5332 -0.1043 0.9066 H 0 0 3.3988 0.4339 -0.8932 O 0 0 2.8914 1.6621 -1.1761 C 0 0 3.7651 2.6581 -1.5985 C 0 0 3.2889 3.9235 -1.9004 C 0 0 1.9351 4.1990 -1.7819 C 0 0 1.0638 3.2078 -1.3602 C 0 0 1.5410 1.9383 -1.0553 C 0 0 -0.2630 3.4779 -1.2438 O 0 0 4.1471 4.8932 -2.3126 O 0 0 3.2008 -1.8389 -0.1475 C 0 0 3.1036 -2.6555 0.9637 C 0 0 3.6557 -3.9262 0.9399 C 0 0 4.3171 -4.3729 -0.2000 C 0 0 4.4158 -3.5472 -1.3083 C 0 0 3.8579 -2.2827 -1.2800 C 0 0 4.8650 -5.6174 -0.2263 O 0 0 3.5557 -4.7332 2.0300 O 0 0 1.2813 -0.8478 -2.1222 O 0 0 2.3809 2.0074 1.2436 O 0 0 -0.7607 1.7938 4.8044 O 0 0 -4.0794 -0.6945 -0.1220 C 0 0 -4.8265 -1.8574 -0.0981 C 0 0 -5.7410 -2.1142 -1.1069 C 0 0 -5.8967 -1.2049 -2.1487 C 0 0 -5.1406 -0.0439 -2.1696 C 0 0 -4.2341 0.2090 -1.1570 C 0 0 -6.7892 -1.4549 -3.1438 O 0 0 -6.4811 -3.2548 -1.0816 O 0 0 -4.0305 1.7673 1.4600 O 0 0 -3.0878 1.4632 3.8473 H 0 0 -2.6778 -0.2655 3.7530 H 0 0 1.5472 2.3402 3.7048 H 0 0 4.8197 2.4443 -1.6913 H 0 0 1.5608 5.1843 -2.0174 H 0 0 -0.7710 3.3083 -2.0489 H 0 0 4.2715 4.9269 -3.2710 H 0 0 2.5939 -2.3046 1.8488 H 0 0 4.9283 -3.8916 -2.1944 H 0 0 3.9359 -1.6399 -2.1444 H 0 0 5.7824 -5.6497 0.0777 H 0 0 4.2856 -4.6391 2.6573 H 0 0 1.6714 -1.7175 -2.2847 H 0 0 3.0513 1.3300 1.4075 H 0 0 -0.5627 1.0487 5.3882 H 0 0 -4.7003 -2.5637 0.7091 H 0 0 -5.2598 0.6637 -2.9768 H 0 0 -3.6457 1.1144 -1.1744 H 0 0 -6.4187 -1.9449 -3.8906 H 0 0 -6.0666 -4.0028 -1.5332 H 0 0 -4.4406 2.3908 2.0750 H 0 0 1 8 1 0 1 2 1 0 1 48 1 0 1 49 1 0 2 3 1 0 2 4 1 0 2 47 1 0 4 5 1 0 4 6 1 0 4 39 1 0 6 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 38 1 0 10 11 1 0 10 50 1 0 11 12 2 0 11 37 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 36 1 0 17 18 1 0 17 19 1 0 17 28 1 0 19 20 1 0 20 25 1 0 20 21 2 0 21 22 1 0 21 51 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 52 1 0 24 25 2 0 24 26 1 0 26 53 1 0 27 54 1 0 28 33 1 0 28 29 2 0 29 30 1 0 29 55 1 0 30 31 2 0 30 35 1 0 31 32 1 0 31 34 1 0 32 33 2 0 32 56 1 0 33 57 1 0 34 58 1 0 35 59 1 0 36 60 1 0 37 61 1 0 38 62 1 0 39 44 1 0 39 40 2 0 40 41 1 0 40 63 1 0 41 42 2 0 41 46 1 0 42 43 1 0 42 45 1 0 43 44 2 0 43 64 1 0 44 65 1 0 45 66 1 0 46 67 1 0 47 68 1 0 M END > Phyto_00753 > Procyanidin B2 $$$$ Phyto_00754 SciTegic07211614013D 43 43 0 0 0 0 999 V2000 -5.2787 3.4726 0.6257 C 0 0 -4.9324 2.2170 0.4850 C 0 0 -3.5583 1.8670 -0.0252 C 0 0 2 0 0 0 -2.9996 2.7822 -0.2216 H 0 0 -3.6765 1.1127 -1.2331 O 0 0 -2.8207 1.0349 1.0257 C 0 0 -1.4183 0.7543 0.5506 C 0 0 -0.1968 2.0227 0.6126 S 0 0 1.2230 1.1249 -0.0614 C 0 0 1 0 0 0 0.9604 0.7062 -1.0329 H 0 0 2.4047 2.0849 -0.2217 C 0 0 2 0 0 0 2.6418 2.5350 0.7423 H 0 0 2.0640 3.1096 -1.1577 O 0 0 3.6193 1.3057 -0.7354 C 0 0 1 0 0 0 3.4013 0.8970 -1.7221 H 0 0 4.7473 2.1791 -0.8184 O 0 0 3.9269 0.1623 0.2364 C 0 0 2 0 0 0 4.1948 0.5736 1.2096 H 0 0 5.0138 -0.6159 -0.2687 O 0 0 2.6864 -0.7234 0.3790 C 0 0 1 0 0 0 2.4432 -1.1666 -0.5866 H 0 0 2.9661 -1.8335 1.3941 C 0 0 1.8522 -2.7273 1.4414 O 0 0 1.5863 0.0691 0.8305 O 0 0 -1.1115 -0.4171 0.0975 N 0 0 -2.1178 -1.4005 -0.0619 O 0 0 -1.6062 -2.7275 -0.6039 S 0 0 -2.7548 -3.5144 -0.8882 O 0 0 -0.8765 -3.4275 0.5337 O 0 0 -0.6210 -2.4103 -1.5775 O 0 0 -6.2635 3.7234 0.9914 H 0 0 -4.5794 4.2568 0.3761 H 0 0 -5.6317 1.4327 0.7346 H 0 0 -4.1634 0.2832 -1.1328 H 0 0 -3.3477 0.0931 1.1787 H 0 0 -2.7826 1.5867 1.9649 H 0 0 1.3016 3.6438 -0.8958 H 0 0 4.6220 2.9275 -1.4177 H 0 0 5.8342 -0.1173 -0.3843 H 0 0 3.1214 -1.3941 2.3794 H 0 0 3.8596 -2.3819 1.0958 H 0 0 1.9603 -3.4578 2.0657 H 0 0 -0.5083 -4.2889 0.2937 H 0 0 1 2 2 0 1 31 1 0 1 32 1 0 2 3 1 0 2 33 1 0 3 4 1 0 3 5 1 0 3 6 1 0 5 34 1 0 6 7 1 0 6 35 1 0 6 36 1 0 7 8 1 0 7 25 2 0 8 9 1 0 9 10 1 0 9 24 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 13 37 1 0 14 15 1 0 14 16 1 0 14 17 1 0 16 38 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 39 1 0 20 21 1 0 20 22 1 0 20 24 1 0 22 23 1 0 22 40 1 0 22 41 1 0 23 42 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 30 2 0 29 43 1 0 M END > Phyto_00754 > Progoitrin $$$$ Phyto_00755 SciTegic07211614013D 27 27 0 0 0 0 999 V2000 -5.9663 0.4479 -0.0183 C 0 0 -4.5138 0.9284 -0.0081 C 0 0 -3.5765 -0.2809 -0.0068 C 0 0 -2.1980 0.1751 0.0028 O 0 0 -1.2402 -0.7726 0.0052 C 0 0 -1.5484 -1.9479 -0.0006 O 0 0 0.1823 -0.3834 0.0149 C 0 0 1.1768 -1.3653 0.0173 C 0 0 2.5091 -0.9977 0.0206 C 0 0 2.8609 0.3496 0.0263 C 0 0 1.8721 1.3301 0.0292 C 0 0 0.5382 0.9681 0.0269 C 0 0 2.2192 2.6450 0.0348 O 0 0 4.1715 0.7083 0.0295 O 0 0 3.4774 -1.9527 0.0178 O 0 0 -6.1447 -0.1510 -0.9114 H 0 0 -6.1551 -0.1570 0.8686 H 0 0 -6.6340 1.3095 -0.0192 H 0 0 -4.3354 1.5273 0.8850 H 0 0 -4.3250 1.5334 -0.8950 H 0 0 -3.7549 -0.8798 -0.8999 H 0 0 -3.7653 -0.8859 0.8801 H 0 0 0.9045 -2.4104 0.0121 H 0 0 -0.2283 1.7289 0.0295 H 0 0 2.3205 3.0288 -0.8470 H 0 0 4.5521 0.8155 -0.8529 H 0 0 3.7586 -2.2251 -0.8664 H 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 2 19 1 0 2 20 1 0 3 4 1 0 3 21 1 0 3 22 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 23 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 13 1 0 12 24 1 0 13 25 1 0 14 26 1 0 15 27 1 0 M END > Phyto_00755 > Propyl gallate $$$$ Phyto_00756 SciTegic07211614013D 23 23 0 0 0 0 999 V2000 5.0261 0.3418 -0.0004 C 0 0 3.5974 0.8894 -0.0006 C 0 0 2.6049 -0.2751 0.0003 C 0 0 1.2491 0.2446 0.0001 O 0 0 0.2485 -0.6573 0.0009 C 0 0 0.5017 -1.8454 0.0016 O 0 0 -1.1567 -0.2016 0.0008 C 0 0 -1.4610 1.1606 -0.0001 C 0 0 -2.7136 1.5667 -0.0001 N 0 0 -3.7221 0.7160 0.0006 C 0 0 -3.5042 -0.6503 0.0015 C 0 0 -2.2063 -1.1291 -0.0043 C 0 0 5.1816 -0.2674 0.8899 H 0 0 5.1813 -0.2686 -0.8900 H 0 0 5.7331 1.1714 -0.0011 H 0 0 3.4419 1.4986 -0.8909 H 0 0 3.4421 1.4998 0.8890 H 0 0 2.7604 -0.8843 0.8907 H 0 0 2.7602 -0.8855 -0.8893 H 0 0 -0.6624 1.8876 -0.0003 H 0 0 -4.7344 1.0924 0.0002 H 0 0 -4.3387 -1.3359 0.0017 H 0 0 -2.0075 -2.1907 -0.0086 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 16 1 0 2 17 1 0 3 4 1 0 3 18 1 0 3 19 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 20 1 0 9 10 2 0 10 11 1 0 10 21 1 0 11 12 2 0 11 22 1 0 12 23 1 0 M END > Phyto_00756 > Propyl nicotinate $$$$ Phyto_00757 SciTegic07211614013D 113120 0 0 0 0 999 V2000 10.8528 2.1056 2.6832 C 0 0 10.1972 1.6186 1.3894 C 0 0 2 0 0 0 10.8831 1.7672 0.5553 H 0 0 8.9080 2.4077 1.1403 C 0 0 8.2273 1.8664 -0.1216 C 0 0 7.9869 0.3687 0.0404 C 0 0 2 0 0 0 9.2058 -0.3103 0.3229 O 0 0 9.8599 0.1306 1.5154 C 0 0 7.3472 -0.2056 -1.2372 C 0 0 1 0 0 0 6.8127 0.5740 -1.7800 H 0 0 8.4130 -0.8462 -2.1286 C 0 0 6.3629 -1.2748 -0.7184 C 0 0 1 0 0 0 6.5616 -2.2664 -1.1249 H 0 0 6.5045 -1.1917 0.8355 C 0 0 2 0 0 0 7.1560 -1.9714 1.2299 H 0 0 5.0675 -1.2660 1.4056 C 0 0 4.1663 -1.5069 0.2002 C 0 0 2 0 0 0 4.0973 -2.5765 0.0019 H 0 0 4.9239 -0.8093 -0.9597 C 0 0 1 0 0 0 4.8244 0.7118 -0.8287 C 0 0 4.2883 -1.2898 -2.2531 C 0 0 2.8385 -0.7822 -2.2636 C 0 0 2.0588 -1.2746 -1.0475 C 0 0 1 0 0 0 1.9857 -2.3607 -1.1033 H 0 0 2.7740 -0.9102 0.2703 C 0 0 1 0 0 0 2.8328 0.1715 0.3909 H 0 0 1.9985 -1.5511 1.4265 C 0 0 0.5710 -1.0904 1.3817 C 0 0 -0.0179 -0.7129 0.2852 C 0 0 0.6530 -0.6992 -1.0682 C 0 0 1 0 0 0 0.7394 0.7586 -1.5242 C 0 0 -0.2120 -1.4259 -2.0752 C 0 0 -1.6255 -0.8407 -2.0678 C 0 0 -2.2641 -1.0518 -0.6941 C 0 0 2 0 0 0 -2.2547 -2.1137 -0.4483 H 0 0 -3.6129 -0.5805 -0.7184 O 0 0 -4.4700 -1.2223 0.2280 C 0 0 1 0 0 0 -3.9968 -1.2159 1.2098 H 0 0 -5.8035 -0.4735 0.2990 C 0 0 2 0 0 0 -6.2580 -0.4443 -0.6912 H 0 0 -5.5785 0.8595 0.7620 O 0 0 -6.4904 1.8217 0.2285 C 0 0 1 0 0 0 -7.5084 1.4400 0.3063 H 0 0 -6.3732 3.1284 1.0175 C 0 0 2 0 0 0 -6.5692 2.9359 2.0723 H 0 0 -7.3219 4.0739 0.5192 O 0 0 -4.9573 3.6893 0.8540 C 0 0 2 0 0 0 -4.2369 2.9903 1.2789 H 0 0 -4.8583 4.9459 1.5272 O 0 0 -4.6655 3.8826 -0.6373 C 0 0 1 0 0 0 -5.3539 4.6192 -1.0516 H 0 0 -3.3213 4.3371 -0.8059 O 0 0 -4.8487 2.5467 -1.3624 C 0 0 2 0 0 0 -4.1316 1.8223 -0.9762 H 0 0 -4.6175 2.7440 -2.8619 C 0 0 -6.1765 2.0659 -1.1441 O 0 0 -6.7379 -1.2018 1.2699 C 0 0 1 0 0 0 -6.3065 -1.1879 2.2708 H 0 0 -8.0098 -0.5505 1.2885 O 0 0 -6.9093 -2.6515 0.8059 C 0 0 2 0 0 0 -7.3872 -2.6663 -0.1736 H 0 0 -7.7211 -3.3605 1.7441 O 0 0 -5.5331 -3.3161 0.7153 C 0 0 1 0 0 0 -5.0739 -3.3373 1.7036 H 0 0 -5.6905 -4.7463 0.1950 C 0 0 -4.4224 -5.4047 0.2205 O 0 0 -4.7039 -2.5719 -0.1795 O 0 0 -1.4713 -0.2762 0.3623 C 0 0 7.0286 0.1287 1.0854 O 0 0 11.7672 1.5401 2.8624 H 0 0 11.0926 3.1650 2.5926 H 0 0 10.1655 1.9586 3.5164 H 0 0 8.2394 2.2925 1.9934 H 0 0 9.1466 3.4625 1.0038 H 0 0 8.8694 2.0407 -0.9850 H 0 0 7.2740 2.3744 -0.2675 H 0 0 9.2000 -0.0215 2.3696 H 0 0 10.7778 -0.4394 1.6587 H 0 0 7.9328 -1.3282 -2.9801 H 0 0 9.0984 -0.0773 -2.4853 H 0 0 8.9673 -1.5894 -1.5554 H 0 0 4.8050 -0.3262 1.8914 H 0 0 4.9835 -2.0928 2.1110 H 0 0 5.3648 1.0360 0.0606 H 0 0 5.2605 1.1817 -1.7103 H 0 0 3.7771 1.0014 -0.7431 H 0 0 4.8303 -0.8825 -3.1066 H 0 0 4.3016 -2.3791 -2.2909 H 0 0 2.8436 0.3078 -2.2650 H 0 0 2.3448 -1.1351 -3.1690 H 0 0 2.0337 -2.6364 1.3309 H 0 0 2.4472 -1.2541 2.3744 H 0 0 0.0066 -1.0717 2.3023 H 0 0 1.0649 0.7955 -2.5638 H 0 0 -0.2409 1.2264 -1.4336 H 0 0 1.4559 1.2927 -0.9001 H 0 0 -0.2546 -2.4825 -1.8110 H 0 0 0.2214 -1.3169 -3.0694 H 0 0 -2.2278 -1.3381 -2.8280 H 0 0 -1.5773 0.2263 -2.2853 H 0 0 -8.2412 3.7816 0.5869 H 0 0 -5.0313 4.8978 2.4774 H 0 0 -3.0659 4.4763 -1.7282 H 0 0 -5.2669 3.5391 -3.2281 H 0 0 -3.5764 3.0158 -3.0364 H 0 0 -4.8444 1.8176 -3.3895 H 0 0 -8.6526 -0.9599 1.8837 H 0 0 -7.8715 -4.2873 1.5128 H 0 0 -6.3937 -5.2878 0.8278 H 0 0 -6.0666 -4.7216 -0.8277 H 0 0 -4.4470 -6.3179 -0.0967 H 0 0 -1.8684 -0.4949 1.3535 H 0 0 -1.5443 0.7933 0.1652 H 0 0 1 2 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 3 1 0 2 8 1 0 2 4 1 0 4 5 1 0 4 73 1 0 4 74 1 0 5 6 1 0 5 75 1 0 5 76 1 0 6 69 1 0 6 7 1 0 6 9 1 0 7 8 1 0 8 77 1 0 8 78 1 0 9 10 1 0 9 11 1 0 9 12 1 0 11 79 1 0 11 80 1 0 11 81 1 0 12 19 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 69 1 0 16 17 1 0 16 82 1 0 16 83 1 0 17 18 1 0 17 25 1 0 17 19 1 0 19 20 1 0 19 21 1 0 20 84 1 0 20 85 1 0 20 86 1 0 21 22 1 0 21 87 1 0 21 88 1 0 22 23 1 0 22 89 1 0 22 90 1 0 23 24 1 0 23 30 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 91 1 0 27 92 1 0 28 29 2 0 28 93 1 0 29 68 1 0 29 30 1 0 30 31 1 0 30 32 1 0 31 94 1 0 31 95 1 0 31 96 1 0 32 33 1 0 32 97 1 0 32 98 1 0 33 34 1 0 33 99 1 0 33100 1 0 34 35 1 0 34 36 1 0 34 68 1 0 36 37 1 0 37 38 1 0 37 67 1 0 37 39 1 0 39 40 1 0 39 41 1 0 39 57 1 0 41 42 1 0 42 43 1 0 42 56 1 0 42 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 46101 1 0 47 48 1 0 47 49 1 0 47 50 1 0 49102 1 0 50 51 1 0 50 52 1 0 50 53 1 0 52103 1 0 53 54 1 0 53 55 1 0 53 56 1 0 55104 1 0 55105 1 0 55106 1 0 57 58 1 0 57 59 1 0 57 60 1 0 59107 1 0 60 61 1 0 60 62 1 0 60 63 1 0 62108 1 0 63 64 1 0 63 65 1 0 63 67 1 0 65 66 1 0 65109 1 0 65110 1 0 66111 1 0 68112 1 0 68113 1 0 M END > Phyto_00757 > Prosapogenin A $$$$ Phyto_00758 SciTegic07211614013D 80 85 0 0 0 0 999 V2000 -6.5005 -2.2928 1.8777 C 0 0 -6.2748 -1.1942 0.8370 C 0 0 1 0 0 0 -5.6918 -1.5937 0.0073 H 0 0 -7.6266 -0.6968 0.3183 C 0 0 2 0 0 0 -8.2271 -0.3345 1.1527 H 0 0 -8.3116 -1.7683 -0.3333 O 0 0 -7.3942 0.4432 -0.6780 C 0 0 1 0 0 0 -6.8385 0.0686 -1.5376 H 0 0 -8.6527 0.9628 -1.1120 O 0 0 -6.5918 1.5520 0.0097 C 0 0 1 0 0 0 -6.3742 2.3430 -0.7081 H 0 0 -7.3504 2.0869 1.0962 O 0 0 -5.2800 0.9678 0.5403 C 0 0 2 0 0 0 -4.7241 1.7427 1.0681 H 0 0 -4.4983 0.4811 -0.5524 O 0 0 -3.2010 0.0143 -0.1766 C 0 0 1 0 0 0 -3.2331 -0.3706 0.8427 H 0 0 -2.7606 -1.0996 -1.1316 C 0 0 -1.3303 -1.5037 -0.7741 C 0 0 -0.3762 -0.3404 -0.9824 C 0 0 2 0 0 0 -0.0084 -0.2831 -2.4665 C 0 0 0.9099 -0.5677 -0.1796 C 0 0 1 0 0 0 0.6673 -0.6986 0.8749 H 0 0 1.6021 -1.8278 -0.7122 C 0 0 2.8596 -2.0847 0.1128 C 0 0 3.8511 -0.9291 -0.0477 C 0 0 2 0 0 0 4.4835 -0.9120 -1.4408 C 0 0 4.9136 -1.0945 1.0713 C 0 0 1 0 0 0 5.0178 -2.1467 1.3360 H 0 0 6.2388 -0.5431 0.6123 C 0 0 6.5745 0.7331 0.8960 C 0 0 7.7487 1.2425 0.4977 O 0 0 8.6268 0.4990 -0.1961 C 0 0 8.3207 -0.8361 -0.5162 C 0 0 7.1293 -1.3588 -0.1067 C 0 0 9.6894 0.9820 -0.5488 O 0 0 4.3971 -0.2923 2.2804 C 0 0 3.0665 0.3611 1.8409 C 0 0 3.1800 0.4087 0.3060 C 0 0 1 0 0 0 4.0516 1.4792 -0.0633 O 0 0 1.8476 0.6230 -0.3701 C 0 0 2 0 0 0 2.0201 0.7595 -1.4377 H 0 0 1.1863 1.8948 0.1690 C 0 0 -0.0715 2.2043 -0.6469 C 0 0 -0.9697 0.9816 -0.5949 C 0 0 -2.2169 1.1459 -0.2577 C 0 0 -5.5671 -0.1073 1.4370 O 0 0 -7.0412 -3.1212 1.4201 H 0 0 -5.5380 -2.6468 2.2470 H 0 0 -7.0833 -1.8929 2.7076 H 0 0 -8.4922 -2.5259 0.2398 H 0 0 -8.5807 1.6894 -1.7459 H 0 0 -6.9019 2.7953 1.5779 H 0 0 -3.4226 -1.9587 -1.0237 H 0 0 -2.7936 -0.7368 -2.1589 H 0 0 -1.2952 -1.8143 0.2701 H 0 0 -1.0237 -2.3366 -1.4069 H 0 0 -0.9115 -0.1374 -3.0592 H 0 0 0.6772 0.5465 -2.6391 H 0 0 0.4710 -1.2174 -2.7584 H 0 0 0.9277 -2.6796 -0.6248 H 0 0 1.8725 -1.6818 -1.7580 H 0 0 2.5874 -2.1825 1.1637 H 0 0 3.3297 -3.0083 -0.2250 H 0 0 3.7038 -0.7872 -2.1922 H 0 0 5.1897 -0.0846 -1.5091 H 0 0 5.0074 -1.8521 -1.6135 H 0 0 5.8870 1.3529 1.4525 H 0 0 9.0213 -1.4403 -1.0735 H 0 0 6.8723 -2.3826 -0.3351 H 0 0 4.2245 -0.9595 3.1249 H 0 0 5.1188 0.4775 2.5536 H 0 0 2.2186 -0.2531 2.1443 H 0 0 2.9779 1.3663 2.2530 H 0 0 3.6979 2.3584 0.1287 H 0 0 0.9139 1.7473 1.2140 H 0 0 1.8841 2.7284 0.0899 H 0 0 -0.5903 3.0589 -0.2127 H 0 0 0.2045 2.4261 -1.6779 H 0 0 -2.5560 2.1414 -0.0122 H 0 0 1 2 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 3 1 0 2 47 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 6 51 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 52 1 0 10 11 1 0 10 12 1 0 10 13 1 0 12 53 1 0 13 14 1 0 13 15 1 0 13 47 1 0 15 16 1 0 16 17 1 0 16 46 1 0 16 18 1 0 18 19 1 0 18 54 1 0 18 55 1 0 19 20 1 0 19 56 1 0 19 57 1 0 20 45 1 0 20 21 1 0 20 22 1 0 21 58 1 0 21 59 1 0 21 60 1 0 22 41 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 61 1 0 24 62 1 0 25 26 1 0 25 63 1 0 25 64 1 0 26 39 1 0 26 27 1 0 26 28 1 0 27 65 1 0 27 66 1 0 27 67 1 0 28 29 1 0 28 30 1 0 28 37 1 0 30 35 1 0 30 31 2 0 31 32 1 0 31 68 1 0 32 33 1 0 33 34 1 0 33 36 2 0 34 35 2 0 34 69 1 0 35 70 1 0 37 38 1 0 37 71 1 0 37 72 1 0 38 39 1 0 38 73 1 0 38 74 1 0 39 40 1 0 39 41 1 0 40 75 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 76 1 0 43 77 1 0 44 45 1 0 44 78 1 0 44 79 1 0 45 46 2 0 46 80 1 0 M END > Phyto_00758 > Proscillaridin A $$$$ Phyto_00759 SciTegic07211614013D 16 16 0 0 0 0 999 V2000 0.5515 -1.5922 -0.0103 C 0 0 -0.8249 -1.6200 0.0069 C 0 0 -1.5472 -0.4335 0.0225 C 0 0 -0.8822 0.7926 0.0277 C 0 0 0.4975 0.8300 0.0172 C 0 0 1.2265 -0.3656 0.0010 C 0 0 2.6947 -0.3328 -0.0101 C 0 0 3.2776 0.7309 -0.0103 O 0 0 -1.5936 1.9517 0.0434 O 0 0 -2.9042 -0.4675 0.0333 O 0 0 1.1104 -2.5162 -0.0277 H 0 0 -1.3445 -2.5668 0.0034 H 0 0 1.0135 1.7788 0.0212 H 0 0 3.2554 -1.2558 -0.0226 H 0 0 -1.8062 2.2946 -0.8353 H 0 0 -3.3046 -0.4697 -0.8469 H 0 0 1 6 1 0 1 2 2 0 1 11 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 2 0 7 14 1 0 9 15 1 0 10 16 1 0 M END > Phyto_00759 > Protocatechualdehyde $$$$ Phyto_00760 SciTegic07211614013D 17 17 0 0 0 0 999 V2000 -0.3956 -1.3929 -0.0032 C 0 0 0.9632 -1.6197 0.0112 C 0 0 1.8488 -0.5504 0.0232 C 0 0 1.3670 0.7579 0.0261 C 0 0 0.0059 0.9926 0.0170 C 0 0 -0.8857 -0.0840 0.0049 C 0 0 -2.3399 0.1608 -0.0048 C 0 0 -2.7644 1.2992 -0.0023 O 0 0 -3.1979 -0.8782 -0.0164 O 0 0 2.2372 1.8030 0.0383 O 0 0 3.1872 -0.7793 0.0317 O 0 0 -1.0821 -2.2265 -0.0166 H 0 0 1.3405 -2.6317 0.0086 H 0 0 -0.3687 2.0056 0.0189 H 0 0 -4.1418 -0.6680 -0.0224 H 0 0 2.4958 2.1098 -0.8415 H 0 0 3.5812 -0.8410 -0.8492 H 0 0 1 6 1 0 1 2 2 0 1 12 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 10 1 0 5 6 2 0 5 14 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 15 1 0 10 16 1 0 11 17 1 0 M END > Phyto_00760 > Protocatechuic acid $$$$ Phyto_00761 SciTegic07211614013D 85 88 0 0 0 0 999 V2000 6.1909 -2.8721 0.9564 C 0 0 5.9161 -2.7407 -0.5195 C 0 0 5.5959 -1.5754 -1.0250 C 0 0 5.3638 -0.3972 -0.1145 C 0 0 3.9884 0.2075 -0.4034 C 0 0 3.7528 1.4037 0.5211 C 0 0 1 0 0 0 4.8858 2.4164 0.3435 C 0 0 2.4178 2.0648 0.1697 C 0 0 1 0 0 0 2.2468 2.9324 0.7999 H 0 0 2.4031 2.4585 -1.3300 C 0 0 1.1727 1.7392 -1.9555 C 0 0 0.2534 1.5539 -0.7348 C 0 0 2 0 0 0 1.2756 1.0549 0.3166 C 0 0 2 0 0 0 1.6763 0.0750 0.0376 H 0 0 0.6219 0.9516 1.6731 C 0 0 1 0 0 0 0.2441 1.9149 2.0083 H 0 0 -0.5405 -0.0574 1.5652 C 0 0 -1.5239 0.3849 0.4892 C 0 0 1 0 0 0 -1.8659 1.3974 0.8012 H 0 0 -0.8550 0.5240 -0.8754 C 0 0 1 0 0 0 -1.8647 0.9641 -1.9362 C 0 0 -3.0650 0.0056 -1.9477 C 0 0 -3.7382 0.0852 -0.5795 C 0 0 2 0 0 0 -3.8425 1.1814 -0.3651 H 0 0 -2.8038 -0.4506 0.4987 C 0 0 2 0 0 0 -3.4920 -0.2452 1.8612 C 0 0 -4.8097 -1.0142 1.8851 C 0 0 -5.7614 -0.4844 0.8218 C 0 0 1 0 0 0 -6.0585 0.5383 1.0825 H 0 0 -5.1415 -0.4753 -0.5740 C 0 0 -6.0327 0.4544 -1.4361 C 0 0 -5.2266 -1.8699 -1.1935 C 0 0 -6.9422 -1.2988 0.7994 O 0 0 -2.4979 -1.9345 0.3465 C 0 0 -0.2222 -0.7959 -1.3422 C 0 0 1.5672 0.4642 2.6350 O 0 0 -0.3024 2.9288 -0.3459 C 0 0 3.7209 0.9577 1.8783 O 0 0 6.0098 -3.9500 -1.4140 C 0 0 5.2523 -3.0278 1.4882 H 0 0 6.8515 -3.7218 1.1287 H 0 0 6.6676 -1.9617 1.3196 H 0 0 5.4982 -1.4590 -2.0943 H 0 0 6.1346 0.3537 -0.2882 H 0 0 5.4050 -0.7267 0.9237 H 0 0 3.2176 -0.5434 -0.2296 H 0 0 3.9472 0.5370 -1.4416 H 0 0 4.6597 3.3180 0.9128 H 0 0 5.8194 1.9840 0.7035 H 0 0 4.9855 2.6687 -0.7122 H 0 0 3.3175 2.1112 -1.8129 H 0 0 2.3081 3.5362 -1.4394 H 0 0 1.4731 0.7948 -2.3943 H 0 0 0.6928 2.3802 -2.6958 H 0 0 -1.0521 -0.0924 2.5283 H 0 0 -0.1349 -1.0383 1.3422 H 0 0 -2.2317 1.9668 -1.7304 H 0 0 -1.3892 0.9458 -2.9180 H 0 0 -3.7535 0.3388 -2.7278 H 0 0 -2.7412 -1.0015 -2.1742 H 0 0 -2.8386 -0.6132 2.6498 H 0 0 -3.6815 0.8178 2.0037 H 0 0 -4.6488 -2.0805 1.7605 H 0 0 -5.2750 -0.8684 2.8731 H 0 0 -5.6450 0.4877 -2.4543 H 0 0 -7.0530 0.0709 -1.4483 H 0 0 -6.0271 1.4586 -1.0122 H 0 0 -4.6915 -2.5805 -0.5636 H 0 0 -6.2717 -2.1693 -1.2723 H 0 0 -4.7772 -1.8544 -2.1864 H 0 0 -7.4254 -1.3141 1.6369 H 0 0 -2.1708 -2.1352 -0.6737 H 0 0 -1.7083 -2.2160 1.0432 H 0 0 -3.3955 -2.5144 0.5610 H 0 0 0.3962 -1.2050 -0.5432 H 0 0 -1.0090 -1.5072 -1.5932 H 0 0 0.3952 -0.6118 -2.2215 H 0 0 1.2003 0.3456 3.5218 H 0 0 -0.8767 3.3371 -1.1775 H 0 0 -0.9484 2.8262 0.5261 H 0 0 0.5227 3.6008 -0.1097 H 0 0 3.2834 0.1042 2.0017 H 0 0 7.0263 -4.0409 -1.7968 H 0 0 5.7547 -4.8437 -0.8446 H 0 0 5.3162 -3.8399 -2.2476 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 2 0 2 39 1 0 3 4 1 0 3 43 1 0 4 5 1 0 4 44 1 0 4 45 1 0 5 6 1 0 5 46 1 0 5 47 1 0 6 7 1 0 6 8 1 0 6 38 1 0 7 48 1 0 7 49 1 0 7 50 1 0 8 9 1 0 8 13 1 0 8 10 1 0 10 11 1 0 10 51 1 0 10 52 1 0 11 12 1 0 11 53 1 0 11 54 1 0 12 20 1 0 12 13 1 0 12 37 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 36 1 0 17 18 1 0 17 55 1 0 17 56 1 0 18 19 1 0 18 25 1 0 18 20 1 0 20 21 1 0 20 35 1 0 21 22 1 0 21 57 1 0 21 58 1 0 22 23 1 0 22 59 1 0 22 60 1 0 23 24 1 0 23 30 1 0 23 25 1 0 25 26 1 0 25 34 1 0 26 27 1 0 26 61 1 0 26 62 1 0 27 28 1 0 27 63 1 0 27 64 1 0 28 29 1 0 28 30 1 0 28 33 1 0 30 31 1 0 30 32 1 0 31 65 1 0 31 66 1 0 31 67 1 0 32 68 1 0 32 69 1 0 32 70 1 0 33 71 1 0 34 72 1 0 34 73 1 0 34 74 1 0 35 75 1 0 35 76 1 0 35 77 1 0 36 78 1 0 37 79 1 0 37 80 1 0 37 81 1 0 38 82 1 0 39 83 1 0 39 84 1 0 39 85 1 0 M END > Phyto_00761 > Protopanaxadiol $$$$ Phyto_00762 SciTegic07211614013D 86 89 0 0 0 0 999 V2000 -8.3546 -1.6612 0.3538 C 0 0 -8.4384 -0.2275 -0.1029 C 0 0 -7.4273 0.5822 0.0923 C 0 0 -6.1224 0.0446 0.6208 C 0 0 -4.9823 0.4710 -0.3060 C 0 0 -3.6575 -0.0749 0.2305 C 0 0 2 0 0 0 -3.4682 0.3792 1.6793 C 0 0 -2.5038 0.4542 -0.6248 C 0 0 1 0 0 0 -2.6284 0.1498 -1.6591 H 0 0 -2.4278 1.9985 -0.5073 C 0 0 -1.0000 2.3228 0.0207 C 0 0 -0.1966 1.1003 -0.4550 C 0 0 2 0 0 0 -1.1670 -0.0441 -0.0697 C 0 0 2 0 0 0 -1.2777 -0.1133 1.0176 H 0 0 -0.6539 -1.3627 -0.5957 C 0 0 1 0 0 0 -0.5626 -1.3524 -1.6793 H 0 0 0.7266 -1.6239 0.0440 C 0 0 1.6775 -0.4757 -0.2687 C 0 0 1 0 0 0 1.7241 -0.4273 -1.3804 H 0 0 1.1403 0.8636 0.2281 C 0 0 1 0 0 0 2.1205 1.9883 -0.1008 C 0 0 3.5163 1.6501 0.4527 C 0 0 1 0 0 0 3.4576 1.5022 1.5261 H 0 0 4.0082 0.3888 -0.2532 C 0 0 2 0 0 0 3.8104 0.5595 -1.3422 H 0 0 3.1149 -0.7866 0.1428 C 0 0 2 0 0 0 3.5723 -2.0250 -0.6502 C 0 0 5.0122 -2.3579 -0.2724 C 0 0 5.9390 -1.2173 -0.6547 C 0 0 1 0 0 0 6.0022 -1.1585 -1.7500 H 0 0 5.4917 0.1445 -0.1238 C 0 0 5.9977 0.3279 1.3081 C 0 0 6.2442 1.1774 -1.0046 C 0 0 7.2567 -1.4936 -0.1566 O 0 0 3.2080 -1.1242 1.6261 C 0 0 4.3606 2.7735 0.1944 O 0 0 0.9046 0.8644 1.7458 C 0 0 -1.5452 -2.4202 -0.2154 O 0 0 -0.0416 1.1958 -1.9770 C 0 0 -3.6742 -1.5028 0.1771 O 0 0 -9.6853 0.2746 -0.7841 C 0 0 -7.4281 -1.8126 0.9077 H 0 0 -9.2041 -1.8876 0.9981 H 0 0 -8.3709 -2.3205 -0.5140 H 0 0 -7.5289 1.6351 -0.1255 H 0 0 -6.1684 -1.0436 0.6633 H 0 0 -5.9449 0.4401 1.6209 H 0 0 -4.9363 1.5592 -0.3486 H 0 0 -5.1598 0.0755 -1.3061 H 0 0 -3.5078 1.4674 1.7271 H 0 0 -4.2611 -0.0408 2.2982 H 0 0 -2.5009 0.0344 2.0447 H 0 0 -2.5883 2.4633 -1.4765 H 0 0 -3.1730 2.3522 0.2072 H 0 0 -0.6179 3.2311 -0.4464 H 0 0 -1.0119 2.4161 1.1009 H 0 0 1.1259 -2.5485 -0.3749 H 0 0 0.6002 -1.7427 1.1146 H 0 0 1.7770 2.9160 0.3593 H 0 0 2.2080 2.1278 -1.1758 H 0 0 3.5086 -1.8084 -1.7150 H 0 0 2.9270 -2.8661 -0.4040 H 0 0 5.3140 -3.2573 -0.8354 H 0 0 5.1057 -2.5987 0.7817 H 0 0 7.0867 0.3740 1.3056 H 0 0 5.5958 1.2537 1.7198 H 0 0 5.6711 -0.5134 1.9194 H 0 0 5.9633 1.0377 -2.0485 H 0 0 5.9786 2.1862 -0.6888 H 0 0 7.3191 1.0335 -0.8952 H 0 0 7.6450 -2.3087 -0.5027 H 0 0 4.1988 -1.5212 1.8469 H 0 0 3.0381 -0.2229 2.2152 H 0 0 2.4536 -1.8698 1.8771 H 0 0 4.0744 3.5887 0.6288 H 0 0 0.3526 1.7611 2.0272 H 0 0 0.3297 -0.0187 2.0247 H 0 0 1.8642 0.8513 2.2626 H 0 0 -1.2550 -3.2990 -0.4957 H 0 0 0.3803 0.2659 -2.3583 H 0 0 -1.0177 1.3652 -2.4316 H 0 0 0.6226 2.0241 -2.2233 H 0 0 -3.7910 -1.8618 -0.7131 H 0 0 -9.5955 0.1280 -1.8604 H 0 0 -10.5492 -0.2769 -0.4131 H 0 0 -9.8132 1.3360 -0.5714 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 3 2 0 2 41 1 0 3 4 1 0 3 45 1 0 4 5 1 0 4 46 1 0 4 47 1 0 5 6 1 0 5 48 1 0 5 49 1 0 6 7 1 0 6 8 1 0 6 40 1 0 7 50 1 0 7 51 1 0 7 52 1 0 8 9 1 0 8 13 1 0 8 10 1 0 10 11 1 0 10 53 1 0 10 54 1 0 11 12 1 0 11 55 1 0 11 56 1 0 12 20 1 0 12 13 1 0 12 39 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 38 1 0 17 18 1 0 17 57 1 0 17 58 1 0 18 19 1 0 18 26 1 0 18 20 1 0 20 21 1 0 20 37 1 0 21 22 1 0 21 59 1 0 21 60 1 0 22 23 1 0 22 24 1 0 22 36 1 0 24 25 1 0 24 31 1 0 24 26 1 0 26 27 1 0 26 35 1 0 27 28 1 0 27 61 1 0 27 62 1 0 28 29 1 0 28 63 1 0 28 64 1 0 29 30 1 0 29 31 1 0 29 34 1 0 31 32 1 0 31 33 1 0 32 65 1 0 32 66 1 0 32 67 1 0 33 68 1 0 33 69 1 0 33 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 35 74 1 0 36 75 1 0 37 76 1 0 37 77 1 0 37 78 1 0 38 79 1 0 39 80 1 0 39 81 1 0 39 82 1 0 40 83 1 0 41 84 1 0 41 85 1 0 41 86 1 0 M END > Phyto_00762 > Protopanaxatriol $$$$ Phyto_00763 SciTegic07211614013D 45 49 0 0 0 0 999 V2000 -1.5861 3.4783 -0.2794 C 0 0 -0.9914 2.0963 -0.3389 N 0 0 0.3904 2.2619 0.2229 C 0 0 1.4063 1.9957 -0.8830 C 0 0 2.3492 0.8981 -0.4647 C 0 0 3.6863 1.2332 -0.3422 C 0 0 4.6263 0.2979 0.0686 C 0 0 4.2213 -1.0023 0.3574 C 0 0 2.8933 -1.3475 0.2306 C 0 0 1.9351 -0.4054 -0.1935 C 0 0 0.5492 -0.8672 -0.2889 C 0 0 0.1747 -1.7436 0.4717 O 0 0 -0.4211 -0.3781 -1.3177 C 0 0 -1.8408 -0.6345 -0.8840 C 0 0 -2.4611 0.1710 0.0477 C 0 0 -1.7455 1.3222 0.6973 C 0 0 -3.7792 -0.0904 0.4160 C 0 0 -4.4600 -1.1654 -0.1410 C 0 0 -3.8232 -1.9768 -1.0693 C 0 0 -2.5214 -1.7079 -1.4389 C 0 0 -5.7181 -1.2183 0.3773 O 0 0 -5.9009 -0.0318 1.1592 C 0 0 -4.6006 0.5559 1.2888 O 0 0 5.3046 -1.7347 0.7393 O 0 0 6.4597 -0.9074 0.5634 C 0 0 5.9679 0.4030 0.2647 O 0 0 -1.4464 3.8913 0.7196 H 0 0 -1.0911 4.1186 -1.0096 H 0 0 -2.6511 3.4256 -0.5052 H 0 0 0.4836 3.2832 0.5810 H 0 0 0.5251 1.5565 1.0336 H 0 0 0.9226 1.7481 -1.8191 H 0 0 1.9954 2.9105 -1.0413 H 0 0 3.9972 2.2437 -0.5651 H 0 0 2.5758 -2.3567 0.4547 H 0 0 -0.2904 0.6728 -1.5193 H 0 0 -0.2465 -0.9311 -2.2499 H 0 0 -2.4669 1.9982 1.1511 H 0 0 -1.0479 0.9583 1.4403 H 0 0 -4.3451 -2.8187 -1.4992 H 0 0 -2.0264 -2.3359 -2.1650 H 0 0 -6.5755 0.6548 0.6476 H 0 0 -6.2987 -0.2865 2.1416 H 0 0 7.0506 -0.8874 1.4798 H 0 0 7.0657 -1.2788 -0.2634 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 16 1 0 2 3 1 0 3 4 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 34 1 0 7 26 1 0 7 8 2 0 8 9 1 0 8 24 1 0 9 10 2 0 9 35 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 36 1 0 13 37 1 0 14 20 1 0 14 15 2 0 15 16 1 0 15 17 1 0 16 38 1 0 16 39 1 0 17 23 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 19 40 1 0 20 41 1 0 21 22 1 0 22 23 1 0 22 42 1 0 22 43 1 0 24 25 1 0 25 26 1 0 25 44 1 0 25 45 1 0 M END > Phyto_00763 > Protopine $$$$ Phyto_00764 SciTegic07211614013D 108113 0 0 0 0 999 V2000 5.5342 -2.0697 0.2608 C 0 0 5.0855 -0.6773 0.7089 C 0 0 1 0 0 0 3.7895 -0.7829 1.5153 C 0 0 1 0 0 0 3.9309 -1.4321 2.3761 H 0 0 3.3278 0.6286 1.9601 C 0 0 1.8928 0.8150 1.3865 C 0 0 1.4059 -0.6382 1.2554 C 0 0 2 0 0 0 1.1496 -1.1832 2.6652 C 0 0 2.6566 -1.3012 0.6255 C 0 0 2 0 0 0 2.8378 -0.9150 -0.3825 H 0 0 2.4703 -2.7974 0.5525 C 0 0 2 0 0 0 2.3193 -3.2304 1.5391 H 0 0 3.6219 -3.4045 -0.0489 O 0 0 1.2400 -3.0802 -0.3363 C 0 0 0.0110 -2.3801 0.2283 C 0 0 1 0 0 0 -0.1091 -2.7811 1.2602 H 0 0 0.2127 -0.8714 0.3428 C 0 0 2 0 0 0 0.5212 -0.2254 -1.0156 C 0 0 -1.0402 -0.2078 0.9116 C 0 0 -2.2712 -0.5916 0.0710 C 0 0 2 0 0 0 -2.1213 -0.2900 -0.9597 H 0 0 -3.3879 0.1276 0.5990 O 0 0 -3.5922 1.4075 -0.0029 C 0 0 1 0 0 0 -3.6774 1.2916 -1.0834 H 0 0 -4.8780 2.0307 0.5466 C 0 0 2 0 0 0 -4.8098 2.1095 1.6316 H 0 0 -5.9943 1.2106 0.1953 O 0 0 -5.0583 3.4267 -0.0576 C 0 0 1 0 0 0 -5.1761 3.3440 -1.1380 H 0 0 -6.2181 4.0445 0.5039 O 0 0 -3.8221 4.2739 0.2596 C 0 0 2 0 0 0 -3.7326 4.3978 1.3388 H 0 0 -3.9492 5.5550 -0.3605 O 0 0 -2.5759 3.5622 -0.2788 C 0 0 1 0 0 0 -2.6474 3.4747 -1.3629 H 0 0 -1.3294 4.3707 0.0866 C 0 0 -0.1796 3.7706 -0.5132 O 0 0 -2.4848 2.2586 0.2995 O 0 0 -2.4607 -2.1025 0.1816 C 0 0 2 0 0 0 -2.3762 -2.3372 1.2729 H 0 0 -1.2743 -2.8044 -0.4789 C 0 0 1 0 0 0 -1.1966 -2.5480 -1.9786 C 0 0 -1.4438 -4.3210 -0.2687 C 0 0 -2.7239 -4.7816 -0.9586 C 0 0 -3.9360 -4.1102 -0.3367 C 0 0 2 0 0 0 -4.0828 -4.5040 0.6785 H 0 0 -5.1030 -4.4416 -1.1049 O 0 0 -3.8220 -2.5881 -0.2527 C 0 0 -4.2771 -1.9667 -1.5743 C 0 0 -4.8639 -2.1752 0.8217 C 0 0 6.1853 -0.0235 1.5678 C 0 0 6.6026 1.2297 0.7604 C 0 0 6.1189 0.8716 -0.6680 C 0 0 2 0 0 0 6.8414 0.2261 -1.1673 H 0 0 5.8751 2.1400 -1.4881 C 0 0 5.2816 1.7626 -2.8469 C 0 0 7.1132 2.8264 -1.6832 O 0 0 4.8993 3.0510 -0.7406 C 0 0 4.8807 0.1658 -0.4372 O 0 0 5.0599 -2.3161 -0.6891 H 0 0 6.6174 -2.0809 0.1398 H 0 0 5.2449 -2.8040 1.0126 H 0 0 3.3130 0.6971 3.0457 H 0 0 3.9929 1.3864 1.5461 H 0 0 1.2688 1.3608 2.0964 H 0 0 1.9336 1.3269 0.4317 H 0 0 0.9606 -2.2553 2.6114 H 0 0 2.0233 -0.9991 3.2903 H 0 0 0.2825 -0.6826 3.0961 H 0 0 3.5515 -4.3632 -0.1537 H 0 0 1.0687 -4.1580 -0.3459 H 0 0 1.4501 -2.7432 -1.3456 H 0 0 0.8675 0.7966 -0.8616 H 0 0 1.2967 -0.7992 -1.5231 H 0 0 -0.3815 -0.2150 -1.6264 H 0 0 -0.9233 0.8755 0.8870 H 0 0 -1.2191 -0.5317 1.9341 H 0 0 -5.9465 0.3104 0.5454 H 0 0 -7.0389 3.5592 0.3434 H 0 0 -4.7218 6.0582 -0.0690 H 0 0 -1.4386 5.3918 -0.2788 H 0 0 -1.2092 4.3833 1.1699 H 0 0 0.6489 4.2317 -0.3234 H 0 0 -0.2488 -2.9247 -2.3631 H 0 0 -2.0200 -3.0590 -2.4777 H 0 0 -1.2655 -1.4768 -2.1681 H 0 0 -0.5896 -4.8401 -0.6984 H 0 0 -1.5033 -4.5257 0.7989 H 0 0 -2.6888 -4.6032 -2.0287 H 0 0 -2.8163 -5.8714 -0.8178 H 0 0 -5.2890 -5.3895 -1.1486 H 0 0 -5.3426 -2.1492 -1.7138 H 0 0 -4.0921 -0.8927 -1.5536 H 0 0 -3.7209 -2.4153 -2.3974 H 0 0 -4.6170 -2.6530 1.7698 H 0 0 -4.8483 -1.0923 0.9457 H 0 0 -5.8578 -2.4902 0.5040 H 0 0 5.7884 0.2645 2.5412 H 0 0 7.0311 -0.7010 1.6849 H 0 0 6.0935 2.1191 1.1319 H 0 0 7.6839 1.3648 0.7830 H 0 0 4.3372 1.2391 -2.6981 H 0 0 5.1080 2.6663 -3.4311 H 0 0 5.9768 1.1137 -3.3794 H 0 0 7.5469 3.0964 -0.8621 H 0 0 5.3221 3.3199 0.2274 H 0 0 4.7256 3.9547 -1.3249 H 0 0 3.9549 2.5275 -0.5918 H 0 0 1 2 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 59 1 0 2 3 1 0 2 51 1 0 3 4 1 0 3 9 1 0 3 5 1 0 5 6 1 0 5 63 1 0 5 64 1 0 6 7 1 0 6 65 1 0 6 66 1 0 7 17 1 0 7 8 1 0 7 9 1 0 8 67 1 0 8 68 1 0 8 69 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 13 70 1 0 14 15 1 0 14 71 1 0 14 72 1 0 15 16 1 0 15 41 1 0 15 17 1 0 17 18 1 0 17 19 1 0 18 73 1 0 18 74 1 0 18 75 1 0 19 20 1 0 19 76 1 0 19 77 1 0 20 21 1 0 20 22 1 0 20 39 1 0 22 23 1 0 23 24 1 0 23 38 1 0 23 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 27 78 1 0 28 29 1 0 28 30 1 0 28 31 1 0 30 79 1 0 31 32 1 0 31 33 1 0 31 34 1 0 33 80 1 0 34 35 1 0 34 36 1 0 34 38 1 0 36 37 1 0 36 81 1 0 36 82 1 0 37 83 1 0 39 40 1 0 39 48 1 0 39 41 1 0 41 42 1 0 41 43 1 0 42 84 1 0 42 85 1 0 42 86 1 0 43 44 1 0 43 87 1 0 43 88 1 0 44 45 1 0 44 89 1 0 44 90 1 0 45 46 1 0 45 47 1 0 45 48 1 0 47 91 1 0 48 49 1 0 48 50 1 0 49 92 1 0 49 93 1 0 49 94 1 0 50 95 1 0 50 96 1 0 50 97 1 0 51 52 1 0 51 98 1 0 51 99 1 0 52 53 1 0 52100 1 0 52101 1 0 53 54 1 0 53 55 1 0 53 59 1 0 55 56 1 0 55 57 1 0 55 58 1 0 56102 1 0 56103 1 0 56104 1 0 57105 1 0 58106 1 0 58107 1 0 58108 1 0 M END > Phyto_00764 > Pseudoginsenoside RT5 $$$$ Phyto_00765 SciTegic07211614013D 55 62 0 0 0 0 999 V2000 -3.3158 -3.0722 1.6889 C 0 0 -1.9889 -3.0746 0.9716 C 0 0 -1.2112 -4.2080 1.0708 C 0 0 0.1143 -4.2132 0.6416 C 0 0 0.7018 -3.0145 0.2295 C 0 0 -0.0974 -1.8553 0.1783 C 0 0 -1.5031 -1.9363 0.3252 C 0 0 -2.3118 -0.7837 -0.0697 C 0 0 -1.7057 0.4994 0.0014 C 0 0 -2.4918 1.6680 -0.0598 C 0 0 -3.8570 1.5537 -0.3389 C 0 0 -4.3909 0.3000 -0.6222 C 0 0 -3.6151 -0.8372 -0.5513 C 0 0 -4.1911 -2.1054 -1.1363 C 0 0 -5.5383 -1.8698 -1.5506 O 0 0 -4.6563 2.6482 -0.3629 O 0 0 -1.8654 2.9813 0.1549 C 0 0 -2.5561 3.9786 0.2470 O 0 0 -0.4053 3.0838 0.2534 C 0 0 0.2218 4.3219 0.4370 C 0 0 1.6034 4.3863 0.5738 C 0 0 2.3769 3.2394 0.5205 C 0 0 1.8006 2.0140 0.1473 C 0 0 0.3893 1.9189 0.1515 C 0 0 -0.2505 0.6111 0.0726 C 0 0 0.5358 -0.5467 0.0381 C 0 0 1.9785 -0.4395 -0.1456 C 0 0 2.5822 0.8334 -0.2199 C 0 0 3.9085 0.9100 -0.6821 C 0 0 4.6827 -0.2361 -0.7584 C 0 0 4.1264 -1.4915 -0.5472 C 0 0 2.7602 -1.6121 -0.2642 C 0 0 2.1367 -2.9275 -0.0794 C 0 0 2.8014 -3.9407 -0.1867 O 0 0 4.9162 -2.5912 -0.6089 O 0 0 4.4528 2.0833 -1.0802 O 0 0 3.6840 3.3330 0.8611 O 0 0 -0.5075 5.4636 0.4748 O 0 0 0.8145 -5.3730 0.6284 O 0 0 -4.0840 -3.4822 1.0332 H 0 0 -3.2432 -3.6823 2.5892 H 0 0 -3.5791 -2.0505 1.9625 H 0 0 -1.6497 -5.1175 1.4550 H 0 0 -5.4313 0.2133 -0.9019 H 0 0 -3.5951 -2.4124 -1.9957 H 0 0 -4.1751 -2.8930 -0.3830 H 0 0 -5.9719 -2.6429 -1.9370 H 0 0 -4.7208 3.0692 -1.2311 H 0 0 2.0744 5.3379 0.7693 H 0 0 5.7255 -0.1540 -1.0273 H 0 0 4.9732 -2.9855 -1.4900 H 0 0 4.3025 2.2903 -2.0127 H 0 0 3.8599 3.1618 1.7964 H 0 0 -0.8072 5.7098 1.3606 H 0 0 1.2864 -5.5568 1.4522 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 43 1 0 4 5 2 0 4 39 1 0 5 33 1 0 5 6 1 0 6 26 1 0 6 7 2 0 7 8 1 0 8 13 1 0 8 9 2 0 9 25 1 0 9 10 1 0 10 11 2 0 10 17 1 0 11 12 1 0 11 16 1 0 12 13 2 0 12 44 1 0 13 14 1 0 14 15 1 0 14 45 1 0 14 46 1 0 15 47 1 0 16 48 1 0 17 18 2 0 17 19 1 0 19 24 1 0 19 20 2 0 20 21 1 0 20 38 1 0 21 22 2 0 21 49 1 0 22 23 1 0 22 37 1 0 23 28 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 32 1 0 27 28 2 0 28 29 1 0 29 30 2 0 29 36 1 0 30 31 1 0 30 50 1 0 31 32 2 0 31 35 1 0 32 33 1 0 33 34 2 0 35 51 1 0 36 52 1 0 37 53 1 0 38 54 1 0 39 55 1 0 M END > Phyto_00765 > Pseudohypericin $$$$ Phyto_00766 SciTegic07211614013D 56 58 0 0 0 0 999 V2000 4.8105 -2.7717 1.1390 C 0 0 4.1060 -1.7649 0.2658 C 0 0 3.4748 -2.1721 -0.7940 C 0 0 2.7829 -1.1977 -1.7228 C 0 0 1.5722 -0.6090 -1.0427 C 0 0 2 0 0 0 0.5854 0.0523 -2.0265 C 0 0 -0.0187 1.2485 -1.2496 C 0 0 0.5207 1.1081 0.2067 C 0 0 2 0 0 0 0.5657 2.0788 0.7103 H 0 0 1.9264 0.5389 -0.0882 C 0 0 1 0 0 0 2.7437 0.1193 1.1010 C 0 0 4.1535 -0.2977 0.6450 C 0 0 2.6754 1.5498 -0.8389 O 0 0 3.0746 2.6388 -0.1633 C 0 0 2.8124 2.7512 1.0108 O 0 0 3.8498 3.7213 -0.8692 C 0 0 -0.3631 0.1087 0.9473 C 0 0 1 0 0 0 -0.3918 -1.1728 0.2621 O 0 0 0.7898 -1.6244 -0.2335 C 0 0 1.1646 -2.7540 -0.0415 O 0 0 0.0736 -0.0704 2.4017 C 0 0 -1.7871 0.6409 0.9945 C 0 0 -2.7796 -0.0590 0.4415 C 0 0 -4.1494 0.4529 0.4869 C 0 0 -5.1556 -0.2566 -0.0737 C 0 0 -4.8655 -1.5743 -0.7450 C 0 0 -6.4831 0.2395 -0.0297 C 0 0 -6.7173 1.3031 0.5122 O 0 0 -7.4867 -0.4682 -0.5889 O 0 0 4.1243 -3.1305 1.9061 H 0 0 5.1446 -3.6110 0.5290 H 0 0 5.6720 -2.3016 1.6132 H 0 0 3.4478 -3.2345 -1.0145 H 0 0 2.4684 -1.7214 -2.6334 H 0 0 3.4752 -0.4008 -2.0079 H 0 0 1.1167 0.4021 -2.9111 H 0 0 -0.1956 -0.6542 -2.3051 H 0 0 0.3551 2.1856 -1.6776 H 0 0 -1.0954 1.2340 -1.3037 H 0 0 2.8252 0.9328 1.8165 H 0 0 2.3021 -0.7597 1.5761 H 0 0 4.4625 0.2956 -0.2077 H 0 0 4.8504 -0.1587 1.4702 H 0 0 3.2508 4.1233 -1.6864 H 0 0 4.0844 4.5189 -0.1642 H 0 0 4.7750 3.3048 -1.2676 H 0 0 0.1705 0.9067 2.8750 H 0 0 -0.6720 -0.6601 2.9350 H 0 0 1.0338 -0.5856 2.4320 H 0 0 -1.9950 1.5852 1.4757 H 0 0 -2.5717 -1.0033 -0.0396 H 0 0 -4.3573 1.3972 0.9681 H 0 0 -4.9483 -2.3798 -0.0154 H 0 0 -5.5824 -1.7377 -1.5496 H 0 0 -3.8559 -1.5583 -1.1557 H 0 0 -8.3549 -0.0500 -0.5089 H 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 12 1 0 2 3 2 0 3 4 1 0 3 33 1 0 4 5 1 0 4 34 1 0 4 35 1 0 5 10 1 0 5 19 1 0 5 6 1 0 6 7 1 0 6 36 1 0 6 37 1 0 7 8 1 0 7 38 1 0 7 39 1 0 8 9 1 0 8 10 1 0 8 17 1 0 10 11 1 0 10 13 1 0 11 12 1 0 11 40 1 0 11 41 1 0 12 42 1 0 12 43 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 44 1 0 16 45 1 0 16 46 1 0 17 18 1 0 17 21 1 0 17 22 1 0 18 19 1 0 19 20 2 0 21 47 1 0 21 48 1 0 21 49 1 0 22 23 2 0 22 50 1 0 23 24 1 0 23 51 1 0 24 25 2 0 24 52 1 0 25 26 1 0 25 27 1 0 26 53 1 0 26 54 1 0 26 55 1 0 27 28 2 0 27 29 1 0 29 56 1 0 M END > Phyto_00766 > Pseudolaric acid A $$$$ Phyto_00767 SciTegic07211614013D 77 80 0 0 0 0 999 V2000 -5.2309 -3.4557 0.6914 O 0 0 -6.3227 -2.6566 1.1512 C 0 0 -6.1084 -1.2041 0.7210 C 0 0 1 0 0 0 -5.1373 -0.8593 1.0763 H 0 0 -6.1525 -1.1180 -0.7049 O 0 0 -7.2115 -0.3266 1.3184 C 0 0 1 0 0 0 -8.1856 -0.6954 0.9971 H 0 0 -7.1329 -0.3656 2.7447 O 0 0 -7.0248 1.1147 0.8346 C 0 0 2 0 0 0 -6.0728 1.5011 1.1986 H 0 0 -8.0923 1.9266 1.3280 O 0 0 -7.0332 1.1326 -0.6971 C 0 0 1 0 0 0 -8.0031 0.7936 -1.0609 H 0 0 -6.7874 2.4619 -1.1604 O 0 0 -5.9370 0.1988 -1.2166 C 0 0 1 0 0 0 -5.9660 0.1748 -2.3059 H 0 0 -4.6609 0.6751 -0.7843 O 0 0 -3.5727 0.0883 -1.3250 C 0 0 -2.2750 0.5114 -0.9415 C 0 0 -2.1109 1.6164 0.0700 C 0 0 -1.1839 -0.0769 -1.4836 C 0 0 0.1551 0.3597 -1.0879 C 0 0 1.2313 -0.2206 -1.6226 C 0 0 2.6233 0.2333 -1.2112 C 0 0 2 0 0 0 2.4702 1.3184 -0.2566 O 0 0 3.5463 1.5960 0.5252 C 0 0 3.9548 2.7193 0.6675 O 0 0 3.3019 0.7388 -2.4863 C 0 0 3.3753 -0.9446 -0.6015 C 0 0 1 0 0 0 3.5251 -1.7604 -1.3159 H 0 0 4.6971 -0.5119 0.0727 C 0 0 1 0 0 0 5.3060 -1.7007 0.6767 O 0 0 5.6403 -2.7021 -0.1523 C 0 0 6.2707 -3.9560 0.3965 C 0 0 5.4357 -2.5981 -1.3386 O 0 0 5.7151 0.1519 -0.8108 C 0 0 7.0065 0.4138 -0.0176 C 0 0 2.5981 -1.4321 0.6598 C 0 0 2.9942 -0.4400 1.7824 C 0 0 4.1613 0.3816 1.1974 C 0 0 5.2145 0.7407 2.2145 C 0 0 6.0486 1.8938 1.6971 C 0 0 6.8654 1.7420 0.6986 C 0 0 7.6968 2.9138 0.2414 C 0 0 -3.7052 -0.8036 -2.1415 O 0 0 -5.3003 -4.3905 0.9288 H 0 0 -6.3787 -2.7091 2.2385 H 0 0 -7.2523 -3.0296 0.7212 H 0 0 -7.8008 0.1733 3.1903 H 0 0 -8.0413 2.8525 1.0538 H 0 0 -6.7740 2.5465 -2.1236 H 0 0 -2.0736 2.5769 -0.4440 H 0 0 -2.9549 1.6059 0.7597 H 0 0 -1.1855 1.4657 0.6259 H 0 0 -1.3015 -0.8688 -2.2085 H 0 0 0.2727 1.1516 -0.3630 H 0 0 1.1137 -1.0125 -2.3475 H 0 0 3.4772 -0.0990 -3.1612 H 0 0 2.6583 1.4704 -2.9748 H 0 0 4.2535 1.2050 -2.2311 H 0 0 6.3755 -3.8668 1.4778 H 0 0 5.6391 -4.8129 0.1622 H 0 0 7.2537 -4.0954 -0.0534 H 0 0 5.9439 -0.4760 -1.6687 H 0 0 5.3537 1.1267 -1.1460 H 0 0 7.1683 -0.3793 0.7047 H 0 0 7.8465 0.4626 -0.7097 H 0 0 1.5297 -1.4427 0.5167 H 0 0 2.9424 -2.4375 0.9241 H 0 0 2.1587 0.2151 2.0244 H 0 0 3.3252 -0.9812 2.6681 H 0 0 4.7304 1.0316 3.1539 H 0 0 5.8561 -0.1225 2.4107 H 0 0 5.9667 2.8683 2.1675 H 0 0 7.1526 3.4695 -0.5223 H 0 0 7.9013 3.5671 1.0896 H 0 0 8.6375 2.5520 -0.1736 H 0 0 1 2 1 0 1 46 1 0 2 3 1 0 2 47 1 0 2 48 1 0 3 4 1 0 3 5 1 0 3 6 1 0 5 15 1 0 6 7 1 0 6 8 1 0 6 9 1 0 8 49 1 0 9 10 1 0 9 11 1 0 9 12 1 0 11 50 1 0 12 13 1 0 12 14 1 0 12 15 1 0 14 51 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 45 2 0 19 20 1 0 19 21 2 0 20 52 1 0 20 53 1 0 20 54 1 0 21 22 1 0 21 55 1 0 22 23 2 0 22 56 1 0 23 24 1 0 23 57 1 0 24 25 1 0 24 28 1 0 24 29 1 0 25 26 1 0 26 40 1 0 26 27 2 0 28 58 1 0 28 59 1 0 28 60 1 0 29 30 1 0 29 31 1 0 29 38 1 0 31 40 1 0 31 32 1 0 31 36 1 0 32 33 1 0 33 34 1 0 33 35 2 0 34 61 1 0 34 62 1 0 34 63 1 0 36 37 1 0 36 64 1 0 36 65 1 0 37 43 1 0 37 66 1 0 37 67 1 0 38 39 1 0 38 68 1 0 38 69 1 0 39 40 1 0 39 70 1 0 39 71 1 0 40 41 1 0 41 42 1 0 41 72 1 0 41 73 1 0 42 43 2 0 42 74 1 0 43 44 1 0 44 75 1 0 44 76 1 0 44 77 1 0 M END > Phyto_00767 > Pseudolaric acid A-glucopyranoside $$$$ Phyto_00768 SciTegic07211614013D 59 61 0 0 0 0 999 V2000 -4.4081 2.0039 0.4077 C 0 0 -5.0499 0.7234 -0.0607 C 0 0 -6.4544 0.5565 0.0395 C 0 0 -7.2162 1.5441 0.5542 O 0 0 -6.9725 -0.4772 -0.3386 O 0 0 -4.2861 -0.2668 -0.5768 C 0 0 -2.8370 -0.0945 -0.6802 C 0 0 -2.0836 -1.0711 -1.1892 C 0 0 -0.5909 -0.8937 -1.2958 C 0 0 2 0 0 0 -0.2211 -1.0306 -2.7862 C 0 0 0.1780 -1.9438 -0.5039 C 0 0 2 0 0 0 0.4957 -2.7846 -1.1355 H 0 0 -0.5965 -2.4302 0.7441 C 0 0 -0.3611 -1.3519 1.8322 C 0 0 0.6804 -0.4001 1.2156 C 0 0 2 0 0 0 -0.0972 0.6630 0.4588 C 0 0 -0.2484 0.4529 -0.8671 O 0 0 -0.5574 1.6352 1.0117 O 0 0 1.3994 -1.2645 0.1769 C 0 0 1 0 0 0 2.1830 -2.2898 0.8572 O 0 0 2.7825 -3.2104 0.0860 C 0 0 3.6088 -4.3006 0.7183 C 0 0 2.6596 -3.1651 -1.1151 O 0 0 2.2857 -0.5016 -0.7716 C 0 0 3.4551 0.1348 -0.0089 C 0 0 3.0073 1.4515 0.5909 C 0 0 3.5202 2.7088 0.0264 C 0 0 4.3785 2.6805 -1.0126 O 0 0 4.8437 3.9596 -1.5184 C 0 0 3.1703 3.7734 0.4967 O 0 0 2.1683 1.4975 1.6098 C 0 0 1.6287 0.2153 2.2189 C 0 0 -4.3680 2.7137 -0.4186 H 0 0 -4.9950 2.4277 1.2225 H 0 0 -3.3969 1.7966 0.7579 H 0 0 -8.1607 1.3385 0.5818 H 0 0 -4.7461 -1.1844 -0.9125 H 0 0 -2.3770 0.8232 -0.3445 H 0 0 -2.5436 -1.9888 -1.5249 H 0 0 -0.4879 -2.0277 -3.1366 H 0 0 -0.7648 -0.2844 -3.3656 H 0 0 0.8508 -0.8767 -2.9103 H 0 0 -1.6399 -2.6261 0.5898 H 0 0 -0.1339 -3.3728 1.0934 H 0 0 0.0332 -1.8074 2.7394 H 0 0 -1.2853 -0.8156 2.0431 H 0 0 2.9733 -5.1596 0.9336 H 0 0 4.4026 -4.5985 0.0333 H 0 0 4.0481 -3.9322 1.6453 H 0 0 1.7296 0.2879 -1.2734 H 0 0 2.6881 -1.1845 -1.5247 H 0 0 3.7885 -0.5343 0.7811 H 0 0 4.2781 0.3153 -0.7022 H 0 0 5.5268 3.7941 -2.3515 H 0 0 3.9913 4.5475 -1.8586 H 0 0 5.3624 4.4972 -0.7246 H 0 0 1.8649 2.4550 2.0123 H 0 0 1.0907 0.4436 3.1418 H 0 0 2.4473 -0.4697 2.4360 H 0 0 1 2 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 3 1 0 2 6 2 0 3 4 1 0 3 5 2 0 4 36 1 0 6 7 1 0 6 37 1 0 7 8 2 0 7 38 1 0 8 9 1 0 8 39 1 0 9 17 1 0 9 10 1 0 9 11 1 0 10 40 1 0 10 41 1 0 10 42 1 0 11 12 1 0 11 19 1 0 11 13 1 0 13 14 1 0 13 43 1 0 13 44 1 0 14 15 1 0 14 45 1 0 14 46 1 0 15 32 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 2 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 21 23 2 0 22 47 1 0 22 48 1 0 22 49 1 0 24 25 1 0 24 50 1 0 24 51 1 0 25 26 1 0 25 52 1 0 25 53 1 0 26 27 1 0 26 31 2 0 27 28 1 0 27 30 2 0 28 29 1 0 29 54 1 0 29 55 1 0 29 56 1 0 31 32 1 0 31 57 1 0 32 58 1 0 32 59 1 0 M END > Phyto_00768 > Pseudolaric acid B $$$$ Phyto_00769 SciTegic07211614013D 80 83 0 0 0 0 999 V2000 -3.9581 3.0305 2.0502 O 0 0 -5.0951 3.1623 1.1947 C 0 0 -5.2837 1.8719 0.3947 C 0 0 1 0 0 0 -4.3628 1.6372 -0.1391 H 0 0 -5.6045 0.8015 1.2855 O 0 0 -6.4236 2.0564 -0.6105 C 0 0 1 0 0 0 -7.3360 2.3316 -0.0815 H 0 0 -6.0799 3.0875 -1.5382 O 0 0 -6.6460 0.7421 -1.3653 C 0 0 2 0 0 0 -5.7508 0.4928 -1.9349 H 0 0 -7.7563 0.8831 -2.2538 O 0 0 -6.9369 -0.3714 -0.3544 C 0 0 1 0 0 0 -7.8595 -0.1470 0.1807 H 0 0 -7.0745 -1.6165 -1.0421 O 0 0 -5.7772 -0.4621 0.6409 C 0 0 1 0 0 0 -5.9983 -1.2243 1.3881 H 0 0 -4.5784 -0.8101 -0.0546 O 0 0 -3.5059 -1.1341 0.6974 C 0 0 -2.2836 -1.4897 0.0731 C 0 0 -2.1821 -1.5057 -1.4304 C 0 0 -1.2083 -1.8146 0.8271 C 0 0 0.0512 -2.1873 0.1829 C 0 0 1.1252 -2.4610 0.9259 C 0 0 2.4020 -2.9149 0.2664 C 0 0 2 0 0 0 2.6799 -4.3710 0.6452 C 0 0 3.5615 -2.0350 0.7428 C 0 0 1 0 0 0 3.7537 -2.1546 1.8091 H 0 0 4.8075 -2.3341 -0.1234 C 0 0 4.7308 -1.3807 -1.3390 C 0 0 3.3962 -0.6468 -1.1695 C 0 0 2.2957 -1.5575 -1.6845 C 0 0 2.2633 -2.8110 -1.1775 O 0 0 1.4910 -1.1819 -2.5039 O 0 0 3.2153 -0.5545 0.3669 C 0 0 1 0 0 0 1.8725 -0.1623 0.7560 O 0 0 1.5955 -0.1576 2.0694 C 0 0 0.2680 0.3622 2.5577 C 0 0 2.4106 -0.5702 2.8602 O 0 0 4.2981 0.2893 1.0441 C 0 0 4.2783 1.7394 0.5676 C 0 0 5.1295 1.8638 -0.6802 C 0 0 6.4360 2.5339 -0.6219 C 0 0 6.8821 3.0408 0.5448 O 0 0 8.1812 3.6891 0.5281 C 0 0 7.1143 2.6313 -1.6256 O 0 0 4.6909 1.3694 -1.8109 C 0 0 3.3256 0.7059 -1.8417 C 0 0 -3.5878 -1.1212 1.9111 O 0 0 -3.7782 3.8133 2.5887 H 0 0 -4.9394 3.9954 0.5092 H 0 0 -5.9838 3.3492 1.7976 H 0 0 -6.7565 3.2550 -2.2086 H 0 0 -7.9586 0.0846 -2.7603 H 0 0 -7.2554 -2.3685 -0.4616 H 0 0 -2.4490 -2.4951 -1.8020 H 0 0 -2.8634 -0.7646 -1.8484 H 0 0 -1.1607 -1.2691 -1.7282 H 0 0 -1.2810 -1.8031 1.9046 H 0 0 0.1117 -2.2409 -0.8941 H 0 0 1.0796 -2.3572 2.0000 H 0 0 1.8539 -4.9978 0.3092 H 0 0 3.6032 -4.7005 0.1687 H 0 0 2.7806 -4.4520 1.7275 H 0 0 5.7156 -2.1404 0.4475 H 0 0 4.7898 -3.3710 -0.4592 H 0 0 4.7367 -1.9492 -2.2691 H 0 0 5.5593 -0.6727 -1.3199 H 0 0 -0.4457 -0.4598 2.6138 H 0 0 0.3921 0.8037 3.5465 H 0 0 -0.1027 1.1186 1.8659 H 0 0 4.1497 0.2546 2.1234 H 0 0 5.2746 -0.1345 0.8096 H 0 0 4.6799 2.3816 1.3514 H 0 0 3.2526 2.0319 0.3429 H 0 0 8.9400 2.9741 0.2102 H 0 0 8.1593 4.5287 -0.1667 H 0 0 8.4194 4.0512 1.5282 H 0 0 5.2905 1.4330 -2.7069 H 0 0 3.0075 0.5799 -2.8766 H 0 0 2.6068 1.3345 -1.3160 H 0 0 1 2 1 0 1 49 1 0 2 3 1 0 2 50 1 0 2 51 1 0 3 4 1 0 3 5 1 0 3 6 1 0 5 15 1 0 6 7 1 0 6 8 1 0 6 9 1 0 8 52 1 0 9 10 1 0 9 11 1 0 9 12 1 0 11 53 1 0 12 13 1 0 12 14 1 0 12 15 1 0 14 54 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 48 2 0 19 20 1 0 19 21 2 0 20 55 1 0 20 56 1 0 20 57 1 0 21 22 1 0 21 58 1 0 22 23 2 0 22 59 1 0 23 24 1 0 23 60 1 0 24 32 1 0 24 25 1 0 24 26 1 0 25 61 1 0 25 62 1 0 25 63 1 0 26 27 1 0 26 34 1 0 26 28 1 0 28 29 1 0 28 64 1 0 28 65 1 0 29 30 1 0 29 66 1 0 29 67 1 0 30 47 1 0 30 31 1 0 30 34 1 0 31 32 1 0 31 33 2 0 34 35 1 0 34 39 1 0 35 36 1 0 36 37 1 0 36 38 2 0 37 68 1 0 37 69 1 0 37 70 1 0 39 40 1 0 39 71 1 0 39 72 1 0 40 41 1 0 40 73 1 0 40 74 1 0 41 42 1 0 41 46 2 0 42 43 1 0 42 45 2 0 43 44 1 0 44 75 1 0 44 76 1 0 44 77 1 0 46 47 1 0 46 78 1 0 47 79 1 0 47 80 1 0 M END > Phyto_00769 > Pseudolaric acid B-glucopyranoside $$$$ Phyto_00770 SciTegic07211614013D 54 56 0 0 0 0 999 V2000 -3.8189 2.1721 0.4481 C 0 0 -4.6341 1.0080 -0.0532 C 0 0 -4.0165 -0.0674 -0.5940 C 0 0 -2.5572 -0.1001 -0.6920 C 0 0 -1.9479 -1.1608 -1.2254 C 0 0 -0.4446 -1.1946 -1.3264 C 0 0 2 0 0 0 0.1644 -2.3628 -0.5612 C 0 0 2 0 0 0 0.3524 -3.2269 -1.2136 H 0 0 -0.6697 -2.7580 0.6801 C 0 0 -0.2528 -1.7738 1.8027 C 0 0 0.8976 -0.9533 1.1890 C 0 0 2 0 0 0 1.4768 -1.8863 0.1223 C 0 0 2 0 0 0 2.4600 -1.2404 -0.8165 C 0 0 3.7137 -0.7946 -0.0524 C 0 0 3.4634 0.5602 0.5771 C 0 0 2.6466 0.7038 1.6054 C 0 0 1.9348 -0.5023 2.1922 C 0 0 4.1465 1.7428 0.0322 C 0 0 3.9568 2.8362 0.5276 O 0 0 4.9833 1.6141 -1.0168 O 0 0 5.6229 2.8240 -1.5021 C 0 0 2.0946 -3.0143 0.7606 O 0 0 0.2626 0.2234 0.4706 C 0 0 -0.0669 1.2297 1.0555 O 0 0 0.0839 0.0778 -0.8611 O 0 0 -0.0924 -1.3436 -2.8199 C 0 0 -6.0485 1.0397 0.0418 C 0 0 -6.7065 0.1001 -0.3629 O 0 0 -6.6645 2.1123 0.5811 O 0 0 -3.6750 2.8895 -0.3597 H 0 0 -4.3432 2.6543 1.2732 H 0 0 -2.8490 1.8144 0.7935 H 0 0 -4.6007 -0.9016 -0.9533 H 0 0 -1.9729 0.7341 -0.3327 H 0 0 -2.5322 -1.9951 -1.5847 H 0 0 -0.3648 -3.7758 0.9915 H 0 0 -1.7324 -2.7760 0.5361 H 0 0 0.0970 -2.3202 2.6771 H 0 0 -1.0842 -1.1212 2.0644 H 0 0 2.7560 -1.9596 -1.5854 H 0 0 2.0211 -0.3694 -1.2993 H 0 0 4.5494 -0.7191 -0.7499 H 0 0 3.9535 -1.5205 0.7209 H 0 0 2.4856 1.6852 2.0309 H 0 0 1.4444 -0.2221 3.1271 H 0 0 2.6491 -1.3025 2.3830 H 0 0 6.2682 2.5803 -2.3460 H 0 0 4.8608 3.5350 -1.8209 H 0 0 6.2198 3.2647 -0.7036 H 0 0 2.4844 -3.6499 0.1448 H 0 0 -0.4965 -2.2834 -3.1965 H 0 0 -0.5228 -0.5130 -3.3794 H 0 0 0.9909 -1.3399 -2.9399 H 0 0 -7.6287 2.0423 0.6028 H 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 3 2 0 2 27 1 0 3 4 1 0 3 33 1 0 4 5 2 0 4 34 1 0 5 6 1 0 5 35 1 0 6 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 12 1 0 7 9 1 0 9 10 1 0 9 36 1 0 9 37 1 0 10 11 1 0 10 38 1 0 10 39 1 0 11 17 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 22 1 0 13 14 1 0 13 40 1 0 13 41 1 0 14 15 1 0 14 42 1 0 14 43 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 44 1 0 17 45 1 0 17 46 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 47 1 0 21 48 1 0 21 49 1 0 22 50 1 0 23 24 2 0 23 25 1 0 26 51 1 0 26 52 1 0 26 53 1 0 27 28 2 0 27 29 1 0 29 54 1 0 M END > Phyto_00770 > Pseudolaric acid C $$$$ Phyto_00771 SciTegic07211614013D 20 22 0 0 0 0 999 V2000 1.7274 -1.7063 -0.0006 C 0 0 2.9245 -1.0668 -0.0004 C 0 0 2.9667 0.3437 0.0003 C 0 0 4.0478 0.9041 0.0005 O 0 0 1.8477 1.0840 0.0002 O 0 0 0.6220 0.5129 0.0004 C 0 0 -0.5161 1.3000 0.0003 C 0 0 -1.7713 0.7090 -0.0004 C 0 0 -1.8860 -0.6959 -0.0010 C 0 0 -3.3296 -0.9713 0.0034 C 0 0 -3.9367 0.2218 -0.0014 C 0 0 -3.0238 1.2095 -0.0006 O 0 0 -0.7508 -1.4947 -0.0009 C 0 0 0.5073 -0.8931 -0.0002 C 0 0 1.6749 -2.7850 -0.0014 H 0 0 3.8423 -1.6359 -0.0003 H 0 0 -0.4271 2.3763 0.0008 H 0 0 -3.8050 -1.9410 0.0078 H 0 0 -5.0065 0.3701 -0.0012 H 0 0 -0.8409 -2.5709 -0.0017 H 0 0 1 14 1 0 1 2 2 0 1 15 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 14 1 0 6 7 2 0 7 8 1 0 7 17 1 0 8 12 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 10 18 1 0 11 12 1 0 11 19 1 0 13 14 2 0 13 20 1 0 M END > Phyto_00771 > Psoralen $$$$ Phyto_00772 SciTegic07211614013D 41 44 0 0 0 0 999 V2000 -6.5251 1.1018 0.6637 C 0 0 -5.6905 1.4862 -0.5308 C 0 0 -4.3893 1.5845 -0.4164 C 0 0 -3.7146 1.1935 0.8732 C 0 0 -2.6325 0.1841 0.5880 C 0 0 -2.9667 -1.1536 0.3953 C 0 0 -1.9836 -2.0935 0.1319 C 0 0 -0.6549 -1.7018 0.0588 C 0 0 -0.3254 -0.3489 0.2545 C 0 0 -1.3289 0.5864 0.5194 C 0 0 1.0838 0.0569 0.1759 C 0 0 2.0264 -0.9325 -0.0913 C 0 0 3.3290 -0.2469 -0.1106 C 0 0 3.0478 1.1037 0.1490 C 0 0 1.7127 1.2341 0.3108 O 0 0 4.0922 2.0180 0.1953 C 0 0 5.3928 1.5946 -0.0125 C 0 0 5.6668 0.2551 -0.2694 C 0 0 4.6412 -0.6633 -0.3187 C 0 0 6.4106 2.4943 0.0345 O 0 0 1.6082 -2.2678 -0.2756 C 0 0 2.4393 -3.1266 -0.5089 O 0 0 0.3115 -2.6102 -0.1981 O 0 0 -4.2664 -1.5402 0.4667 O 0 0 -6.3530 1.7575 -1.8569 C 0 0 -6.3173 1.7850 1.4872 H 0 0 -7.5817 1.1586 0.4022 H 0 0 -6.2798 0.0836 0.9658 H 0 0 -3.8000 1.9459 -1.2462 H 0 0 -4.4493 0.7571 1.5499 H 0 0 -3.2745 2.0770 1.3355 H 0 0 -2.2512 -3.1293 -0.0160 H 0 0 -1.0745 1.6252 0.6698 H 0 0 3.8891 3.0599 0.3941 H 0 0 6.6860 -0.0661 -0.4260 H 0 0 4.8544 -1.7031 -0.5179 H 0 0 6.6145 2.9023 -0.8182 H 0 0 -4.7343 -1.5046 -0.3788 H 0 0 -6.4156 0.8312 -2.4280 H 0 0 -7.3562 2.1491 -1.6886 H 0 0 -5.7663 2.4884 -2.4134 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 24 1 0 7 8 2 0 7 32 1 0 8 23 1 0 8 9 1 0 9 10 2 0 9 11 1 0 10 33 1 0 11 15 1 0 11 12 2 0 12 13 1 0 12 21 1 0 13 19 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 16 34 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 35 1 0 19 36 1 0 20 37 1 0 21 22 2 0 21 23 1 0 24 38 1 0 25 39 1 0 25 40 1 0 25 41 1 0 M END > Phyto_00772 > Psoralidin $$$$ Phyto_00773 SciTegic07211614013D 34 35 0 0 0 0 999 V2000 4.1761 -0.2057 1.2483 C 0 0 3.4072 0.0906 -0.0409 C 0 0 2 0 0 0 4.0835 0.0742 -0.8955 H 0 0 2.7083 1.4535 0.0581 C 0 0 1.2294 1.1828 -0.0800 C 0 0 0.1531 2.0490 -0.0622 C 0 0 -1.1347 1.5661 -0.2090 C 0 0 -1.3548 0.2101 -0.3749 C 0 0 -0.2924 -0.6663 -0.3944 C 0 0 1.0179 -0.1860 -0.2463 C 0 0 2.2970 -0.9149 -0.2278 C 0 0 2.4347 -2.1139 -0.3444 O 0 0 -0.5373 -2.1423 -0.5745 C 0 0 -2.7605 -0.3092 -0.5343 C 0 0 -3.3401 -0.6427 0.8419 C 0 0 -4.6730 -1.1351 0.6908 O 0 0 -2.3015 2.5196 -0.1885 C 0 0 3.4829 -0.2212 2.0893 H 0 0 4.6668 -1.1753 1.1639 H 0 0 4.9263 0.5683 1.4099 H 0 0 3.0460 2.1067 -0.7465 H 0 0 2.9162 1.9125 1.0247 H 0 0 0.3182 3.1085 0.0670 H 0 0 -0.6705 -2.6102 0.4010 H 0 0 -1.4351 -2.2911 -1.1744 H 0 0 0.3165 -2.5932 -1.0802 H 0 0 -3.3768 0.4515 -1.0134 H 0 0 -2.7481 -1.2080 -1.1508 H 0 0 -2.7238 -1.4034 1.3210 H 0 0 -3.3525 0.2561 1.4584 H 0 0 -5.1035 -1.3672 1.5250 H 0 0 -2.6570 2.6369 0.8352 H 0 0 -1.9861 3.4881 -0.5768 H 0 0 -3.1053 2.1236 -0.8092 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 11 1 0 2 4 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 23 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 14 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 13 24 1 0 13 25 1 0 13 26 1 0 14 15 1 0 14 27 1 0 14 28 1 0 15 16 1 0 15 29 1 0 15 30 1 0 16 31 1 0 17 32 1 0 17 33 1 0 17 34 1 0 M END > Phyto_00773 > Pterosin B $$$$ Phyto_00774 SciTegic07211614013D 35 36 0 0 0 0 999 V2000 4.7956 -2.5682 0.0072 C 0 0 3.3731 -2.4316 0.0043 O 0 0 2.8747 -1.1673 0.0022 C 0 0 3.7394 -0.0819 0.0034 C 0 0 3.2366 1.2115 0.0007 C 0 0 1.8686 1.4250 -0.0022 C 0 0 0.9941 0.3358 -0.0029 C 0 0 1.5051 -0.9642 -0.0008 C 0 0 -0.4631 0.5575 -0.0055 C 0 0 -1.3017 -0.4912 -0.0063 C 0 0 -2.7583 -0.2695 -0.0089 C 0 0 -3.2696 1.0314 -0.0048 C 0 0 -4.6326 1.2337 -0.0121 C 0 0 -5.4982 0.1473 -0.0128 C 0 0 -4.9949 -1.1473 -0.0116 C 0 0 -3.6334 -1.3596 -0.0097 C 0 0 -6.8412 0.3516 -0.0143 O 0 0 4.0885 2.2705 0.0010 O 0 0 5.4872 1.9779 0.0041 C 0 0 5.0590 -3.6259 0.0087 H 0 0 5.2081 -2.0923 -0.8824 H 0 0 5.2046 -2.0907 0.8976 H 0 0 4.8071 -0.2443 0.0056 H 0 0 1.4783 2.4320 -0.0083 H 0 0 0.8330 -1.8096 -0.0017 H 0 0 -0.8563 1.5633 -0.0069 H 0 0 -0.9085 -1.4970 -0.0050 H 0 0 -2.5974 1.8767 0.0003 H 0 0 -5.0286 2.2385 -0.0130 H 0 0 -5.6717 -1.9889 -0.0126 H 0 0 -3.2430 -2.3666 -0.0083 H 0 0 -7.2310 0.4113 0.8687 H 0 0 6.0533 2.9094 0.0040 H 0 0 5.7359 1.4017 0.8953 H 0 0 5.7394 1.3994 -0.8847 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 23 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 24 1 0 7 8 2 0 7 9 1 0 8 25 1 0 9 10 2 0 9 26 1 0 10 11 1 0 10 27 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 28 1 0 13 14 2 0 13 29 1 0 14 15 1 0 14 17 1 0 15 16 2 0 15 30 1 0 16 31 1 0 17 32 1 0 18 19 1 0 19 33 1 0 19 34 1 0 19 35 1 0 M END > Phyto_00774 > trans-Pterostilbene $$$$ Phyto_00775 SciTegic07211614013D 50 53 0 0 0 0 999 V2000 -5.0157 0.3304 0.9110 C 0 0 -6.3317 0.7434 0.9058 C 0 0 -6.9228 1.1679 -0.2763 C 0 0 -6.1905 1.1832 -1.4553 C 0 0 -4.8724 0.7769 -1.4556 C 0 0 -4.2760 0.3501 -0.2703 C 0 0 -2.8588 -0.0881 -0.2671 C 0 0 -1.8567 0.7854 -0.5465 C 0 0 -0.5710 0.4342 -0.5728 O 0 0 -0.1499 -0.7175 -0.0172 C 0 0 -1.0663 -1.7359 0.2993 C 0 0 -2.4970 -1.4855 0.0392 C 0 0 -3.3278 -2.3768 0.0754 O 0 0 -0.6273 -2.9395 0.8501 C 0 0 0.7047 -3.1300 1.0854 C 0 0 1.6224 -2.1274 0.7781 C 0 0 1.2014 -0.9292 0.2279 C 0 0 2.2056 0.1459 -0.0989 C 0 0 1 0 0 0 1.7457 0.8863 -0.7534 H 0 0 2.6669 0.8237 1.1940 C 0 0 1 0 0 0 3.0892 0.0768 1.8662 H 0 0 3.7318 1.8731 0.8609 C 0 0 2 0 0 0 3.2958 2.6474 0.2297 H 0 0 4.8859 1.1948 0.1164 C 0 0 1 0 0 0 5.3534 0.4548 0.7660 H 0 0 4.3393 0.5040 -1.1357 C 0 0 2 0 0 0 3.9082 1.2499 -1.8034 H 0 0 3.3320 -0.4366 -0.7578 O 0 0 5.4763 -0.2265 -1.8529 C 0 0 4.9914 -0.7731 -3.0810 O 0 0 5.8520 2.1769 -0.2633 O 0 0 4.2208 2.4582 2.0694 O 0 0 1.5523 1.4579 1.8246 O 0 0 2.9428 -2.3279 1.0211 O 0 0 -8.2214 1.5689 -0.2792 O 0 0 -4.5576 -0.0037 1.8302 H 0 0 -6.9041 0.7326 1.8216 H 0 0 -6.6531 1.5140 -2.3734 H 0 0 -4.3031 0.7891 -2.3733 H 0 0 -2.1137 1.8131 -0.7569 H 0 0 -1.3372 -3.7172 1.0899 H 0 0 1.0479 -4.0614 1.5109 H 0 0 6.2843 0.4747 -2.0613 H 0 0 5.8482 -1.0313 -1.2188 H 0 0 5.6602 -1.2515 -3.5898 H 0 0 6.2373 2.6582 0.4817 H 0 0 4.8998 3.1331 1.9330 H 0 0 1.7726 1.9100 2.6505 H 0 0 3.2274 -2.0483 1.9020 H 0 0 -8.8526 0.8564 -0.4496 H 0 0 1 6 1 0 1 2 2 0 1 36 1 0 2 3 1 0 2 37 1 0 3 4 2 0 3 35 1 0 4 5 1 0 4 38 1 0 5 6 2 0 5 39 1 0 6 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 40 1 0 9 10 1 0 10 17 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 14 41 1 0 15 16 1 0 15 42 1 0 16 17 2 0 16 34 1 0 17 18 1 0 18 19 1 0 18 28 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 33 1 0 22 23 1 0 22 24 1 0 22 32 1 0 24 25 1 0 24 26 1 0 24 31 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 29 43 1 0 29 44 1 0 30 45 1 0 31 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 M END > Phyto_00775 > Puerarin $$$$ Phyto_00776 SciTegic07211614013D 27 27 0 0 0 0 999 V2000 3.5661 0.1697 0.4058 C 0 0 2.1640 0.0988 -0.2024 C 0 0 2 0 0 0 2.2432 -0.0558 -1.2785 H 0 0 1.4249 1.4095 0.0698 C 0 0 0.0812 1.4101 -0.6664 C 0 0 -0.7172 0.2077 -0.2040 C 0 0 -2.0023 0.3120 0.1407 C 0 0 -2.6611 1.6665 0.1923 C 0 0 -2.7946 -0.9246 0.4784 C 0 0 -0.0055 -1.0840 -0.1538 C 0 0 -0.5176 -2.1081 -0.5550 O 0 0 1.3958 -1.0698 0.4234 C 0 0 3.4879 0.3267 1.4817 H 0 0 4.0938 -0.7642 0.2123 H 0 0 4.1155 0.9972 -0.0431 H 0 0 1.2512 1.5119 1.1410 H 0 0 2.0299 2.2461 -0.2798 H 0 0 -0.4644 2.3247 -0.4339 H 0 0 0.2514 1.3467 -1.7411 H 0 0 -2.6796 2.0998 -0.8077 H 0 0 -3.6812 1.5605 0.5613 H 0 0 -2.0988 2.3187 0.8605 H 0 0 -2.3345 -1.4303 1.3273 H 0 0 -3.8163 -0.6431 0.7334 H 0 0 -2.8061 -1.5947 -0.3812 H 0 0 1.8991 -2.0077 0.1887 H 0 0 1.3463 -0.9396 1.5045 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 2 0 6 10 1 0 7 8 1 0 7 9 1 0 8 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 9 25 1 0 10 11 2 0 10 12 1 0 12 26 1 0 12 27 1 0 M END > Phyto_00776 > R-(+)-Pulegone $$$$ Phyto_00777 SciTegic07211614013D 27 29 0 0 0 0 999 V2000 4.3227 0.3293 0.3257 C 0 0 4.1811 -1.0462 0.3101 C 0 0 2.9347 -1.6213 0.1330 C 0 0 1.8178 -0.8108 -0.0398 C 0 0 1.9620 0.5889 -0.0244 C 0 0 3.2208 1.1503 0.1596 C 0 0 0.7723 1.4500 -0.2038 C 0 0 0.9017 2.6357 -0.4418 O 0 0 -0.5691 0.8558 -0.0916 C 0 0 -0.7153 -0.5493 -0.1052 C 0 0 0.4777 -1.4064 -0.2338 C 0 0 0.3614 -2.5878 -0.4964 O 0 0 -1.9845 -1.1129 0.0040 C 0 0 -3.1069 -0.2812 0.1255 C 0 0 -2.9609 1.0928 0.1374 C 0 0 -1.6989 1.6697 0.0296 C 0 0 -1.5657 3.0191 0.0417 O 0 0 -4.3442 -0.8292 0.2326 O 0 0 -2.1340 -2.4610 -0.0068 O 0 0 5.3000 0.7661 0.4688 H 0 0 5.0486 -1.6761 0.4410 H 0 0 2.8302 -2.6963 0.1260 H 0 0 3.3383 2.2238 0.1734 H 0 0 -3.8325 1.7237 0.2307 H 0 0 -1.4446 3.3944 0.9246 H 0 0 -4.6195 -1.0041 1.1429 H 0 0 -2.0945 -2.8681 0.8695 H 0 0 1 6 1 0 1 2 2 0 1 20 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 22 1 0 4 11 1 0 4 5 1 0 5 6 2 0 5 7 1 0 6 23 1 0 7 8 2 0 7 9 1 0 9 16 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 2 0 13 19 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 24 1 0 16 17 1 0 17 25 1 0 18 26 1 0 19 27 1 0 M END > Phyto_00777 > Purpurin $$$$ Phyto_00778 SciTegic07211614013D 15 15 0 0 0 0 999 V2000 -0.0013 2.0908 -0.0154 C 0 0 -1.1989 1.4007 -0.0275 C 0 0 -1.2025 0.0142 -0.0140 C 0 0 0.0003 -0.6817 0.0117 C 0 0 1.2021 0.0159 0.0295 C 0 0 1.1972 1.4024 0.0101 C 0 0 2.3816 -0.6604 0.0603 O 0 0 0.0010 -2.0426 0.0249 O 0 0 -2.3813 -0.6639 -0.0263 O 0 0 -0.0019 3.1708 -0.0256 H 0 0 -2.1331 1.9422 -0.0478 H 0 0 2.1308 1.9452 0.0191 H 0 0 2.7408 -0.8646 -0.8140 H 0 0 0.0151 -2.4445 -0.8545 H 0 0 -2.7363 -0.8516 0.8534 H 0 0 1 6 1 0 1 2 2 0 1 10 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 6 12 1 0 7 13 1 0 8 14 1 0 9 15 1 0 M END > Phyto_00778 > Pyrogallol $$$$ Phyto_00779 SciTegic07211614013D 32 34 0 0 0 0 999 V2000 -2.3391 -1.2850 -0.9626 C 0 0 -3.6909 -1.5521 -0.9975 C 0 0 -4.5702 -0.8009 -0.2302 C 0 0 -4.0907 0.2275 0.5790 C 0 0 -2.7364 0.4981 0.6230 C 0 0 -1.8512 -0.2551 -0.1534 C 0 0 -0.4054 0.0320 -0.1141 C 0 0 0.0102 1.3241 -0.2344 C 0 0 1.3985 1.6162 -0.2050 C 0 0 1.8082 2.7608 -0.3151 O 0 0 2.3248 0.4859 -0.0314 C 0 0 3.7110 0.6830 0.0133 C 0 0 4.5487 -0.4054 0.1719 C 0 0 4.0173 -1.6854 0.2851 C 0 0 2.6466 -1.8881 0.2414 C 0 0 1.7901 -0.8095 0.0834 C 0 0 0.4535 -0.9905 0.0386 O 0 0 4.8490 -2.7471 0.4405 O 0 0 4.2278 1.9329 -0.0983 O 0 0 -0.8984 2.3256 -0.3872 O 0 0 -4.9554 0.9615 1.3295 O 0 0 -5.9017 -1.0691 -0.2677 O 0 0 -1.6571 -1.8716 -1.5602 H 0 0 -4.0667 -2.3482 -1.6232 H 0 0 -2.3632 1.2919 1.2530 H 0 0 5.6185 -0.2611 0.2076 H 0 0 2.2457 -2.8869 0.3308 H 0 0 5.1321 -3.1500 -0.3917 H 0 0 4.4194 2.1996 -1.0078 H 0 0 -0.5048 3.2055 -0.4638 H 0 0 -5.1097 0.6036 2.2145 H 0 0 -6.1912 -1.7167 0.3895 H 0 0 1 6 1 0 1 2 2 0 1 23 1 0 2 3 1 0 2 24 1 0 3 4 2 0 3 22 1 0 4 5 1 0 4 21 1 0 5 6 2 0 5 25 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 26 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 27 1 0 16 17 1 0 18 28 1 0 19 29 1 0 20 30 1 0 21 31 1 0 22 32 1 0 M END > Phyto_00779 > Quercetin $$$$ Phyto_00780 SciTegic07211614013D 53 56 0 0 0 0 999 V2000 0.7274 2.2026 -1.7799 C 0 0 1.6960 3.1788 -1.8727 C 0 0 1.9116 4.0500 -0.8140 C 0 0 1.1493 3.9425 0.3478 C 0 0 0.1722 2.9704 0.4457 C 0 0 -0.0409 2.0888 -0.6179 C 0 0 -1.0776 1.0452 -0.5165 C 0 0 -0.7618 -0.2304 -0.8764 C 0 0 -1.7467 -1.2473 -0.7790 C 0 0 -1.4989 -2.4018 -1.0884 O 0 0 -3.0786 -0.8556 -0.2909 C 0 0 -4.1106 -1.7941 -0.1626 C 0 0 -5.3480 -1.3864 0.3002 C 0 0 -5.5646 -0.0543 0.6353 C 0 0 -4.5480 0.8800 0.5110 C 0 0 -3.3003 0.4908 0.0488 C 0 0 -2.3004 1.3884 -0.0764 O 0 0 -6.7837 0.3351 1.0883 O 0 0 -3.8973 -3.0938 -0.4898 O 0 0 0.4898 -0.5280 -1.3203 O 0 0 1.2827 -1.3866 -0.4980 C 0 0 1 0 0 0 0.7054 -2.2730 -0.2352 H 0 0 2.5416 -1.8052 -1.2619 C 0 0 1 0 0 0 3.0988 -0.9172 -1.5604 H 0 0 3.4148 -2.6761 -0.3534 C 0 0 2 0 0 0 2.8763 -3.5878 -0.0949 H 0 0 3.7422 -1.8950 0.9230 C 0 0 1 0 0 0 4.3236 -1.0088 0.6687 H 0 0 2.4369 -1.4729 1.6025 C 0 0 2 0 0 0 1.8746 -2.3603 1.8930 H 0 0 1.6587 -0.6922 0.6930 O 0 0 2.7551 -0.6407 2.8463 C 0 0 1.5436 -0.3440 3.5437 O 0 0 4.4960 -2.7239 1.8100 O 0 0 4.6265 -3.0109 -1.0329 O 0 0 2.1711 -2.5494 -2.4242 O 0 0 1.3634 4.7980 1.3830 O 0 0 2.8678 5.0106 -0.9107 O 0 0 0.5618 1.5260 -2.6053 H 0 0 2.2890 3.2657 -2.7712 H 0 0 -0.4224 2.8891 1.3436 H 0 0 -6.1486 -2.1043 0.4013 H 0 0 -4.7282 1.9117 0.7744 H 0 0 -6.8822 0.2808 2.0487 H 0 0 -3.5807 -3.6374 0.2446 H 0 0 3.4217 -1.2038 3.4995 H 0 0 3.2392 0.2890 2.5474 H 0 0 1.6698 0.1825 4.3449 H 0 0 5.3351 -3.0327 1.4419 H 0 0 4.4935 -3.5017 -1.8554 H 0 0 1.6160 -2.0583 -3.0453 H 0 0 0.8305 5.6040 1.3439 H 0 0 2.5495 5.8470 -1.2771 H 0 0 1 6 1 0 1 2 2 0 1 39 1 0 2 3 1 0 2 40 1 0 3 4 2 0 3 38 1 0 4 5 1 0 4 37 1 0 5 6 2 0 5 41 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 42 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 43 1 0 16 17 1 0 18 44 1 0 19 45 1 0 20 21 1 0 21 22 1 0 21 31 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 36 1 0 25 26 1 0 25 27 1 0 25 35 1 0 27 28 1 0 27 29 1 0 27 34 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 1 0 32 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 37 52 1 0 38 53 1 0 M END > Phyto_00780 > Quercetin 3-glucoside $$$$ Phyto_00781 SciTegic07211614013D 53 56 0 0 0 0 999 V2000 -1.8098 -3.2692 -0.7290 O 0 0 -1.9446 -2.0836 -0.4714 C 0 0 -0.7844 -1.1821 -0.3902 C 0 0 0.5175 -1.6519 -0.6066 C 0 0 0.7326 -2.9599 -0.8978 O 0 0 1.5809 -0.7720 -0.5275 C 0 0 1.3589 0.5668 -0.2239 C 0 0 2.4109 1.4211 -0.1431 O 0 0 3.7104 0.8737 -0.3754 C 0 0 1 0 0 0 3.7266 0.3738 -1.3438 H 0 0 4.7479 1.9994 -0.3645 C 0 0 2 0 0 0 4.7035 2.5265 0.5885 H 0 0 4.4728 2.9127 -1.4286 O 0 0 6.1440 1.3983 -0.5539 C 0 0 1 0 0 0 6.2039 0.9157 -1.5294 H 0 0 7.1254 2.4337 -0.4718 O 0 0 6.3965 0.3644 0.5477 C 0 0 2 0 0 0 6.3861 0.8578 1.5196 H 0 0 7.6670 -0.2553 0.3389 O 0 0 5.2953 -0.6981 0.5016 C 0 0 1 0 0 0 5.3322 -1.2189 -0.4552 H 0 0 5.5066 -1.7016 1.6371 C 0 0 4.5486 -2.7560 1.5255 O 0 0 4.0212 -0.0687 0.6528 O 0 0 0.0734 1.0389 -0.0085 C 0 0 -1.0066 0.1733 -0.0891 C 0 0 -2.2639 0.6179 0.1176 O 0 0 -3.2263 -1.5211 -0.2382 C 0 0 -4.3394 -2.3018 -0.2982 O 0 0 -3.3335 -0.1930 0.0468 C 0 0 -4.6727 0.3759 0.2861 C 0 0 -5.7208 0.0950 -0.5950 C 0 0 -6.9749 0.6269 -0.3634 C 0 0 -7.9983 0.3514 -1.2157 O 0 0 -7.1900 1.4499 0.7406 C 0 0 -8.4226 1.9765 0.9635 O 0 0 -6.1481 1.7333 1.6127 C 0 0 -4.8957 1.2021 1.3912 C 0 0 0.7163 -3.1601 -1.8437 H 0 0 2.5869 -1.1260 -0.6977 H 0 0 3.6012 3.3281 -1.3750 H 0 0 7.0216 3.1278 -1.1371 H 0 0 8.4124 0.3605 0.3554 H 0 0 5.3821 -1.1974 2.5954 H 0 0 6.5126 -2.1164 1.5728 H 0 0 4.6237 -3.4302 2.2145 H 0 0 -0.0869 2.0818 0.2219 H 0 0 -4.1589 -3.2286 -0.5068 H 0 0 -5.5519 -0.5396 -1.4524 H 0 0 -8.0804 0.9784 -1.9473 H 0 0 -8.5653 2.8354 0.5427 H 0 0 -6.3193 2.3712 2.4672 H 0 0 -4.0868 1.4240 2.0716 H 0 0 1 2 2 0 2 3 1 0 2 28 1 0 3 26 1 0 3 4 2 0 4 5 1 0 4 6 1 0 5 39 1 0 6 7 2 0 6 40 1 0 7 8 1 0 7 25 1 0 8 9 1 0 9 10 1 0 9 24 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 13 41 1 0 14 15 1 0 14 16 1 0 14 17 1 0 16 42 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 43 1 0 20 21 1 0 20 22 1 0 20 24 1 0 22 23 1 0 22 44 1 0 22 45 1 0 23 46 1 0 25 26 2 0 25 47 1 0 26 27 1 0 27 30 1 0 28 29 1 0 28 30 2 0 29 48 1 0 30 31 1 0 31 38 1 0 31 32 2 0 32 33 1 0 32 49 1 0 33 34 1 0 33 35 2 0 34 50 1 0 35 36 1 0 35 37 1 0 36 51 1 0 37 38 2 0 37 52 1 0 38 53 1 0 M END > Phyto_00781 > Quercetin 7-glucoside $$$$ Phyto_00782 SciTegic07211614013D 52 55 0 0 0 0 999 V2000 -0.0063 -2.8658 1.1105 C 0 0 -0.9677 -3.8503 1.1905 C 0 0 -1.6934 -4.2096 0.0633 C 0 0 -1.4497 -3.5807 -1.1563 C 0 0 -0.4909 -2.5895 -1.2433 C 0 0 0.2398 -2.2271 -0.1081 C 0 0 1.2681 -1.1740 -0.1961 C 0 0 0.9543 -0.0006 -0.8136 C 0 0 1.9328 1.0228 -0.9064 C 0 0 1.6879 2.0867 -1.4526 O 0 0 3.2545 0.7514 -0.3191 C 0 0 4.2798 1.7048 -0.3646 C 0 0 5.5077 1.4118 0.1992 C 0 0 5.7216 0.1790 0.8061 C 0 0 4.7119 -0.7696 0.8545 C 0 0 3.4734 -0.4942 0.2956 C 0 0 2.4786 -1.4050 0.3404 O 0 0 6.9313 -0.0985 1.3562 O 0 0 4.0695 2.9071 -0.9580 O 0 0 -0.2878 0.1885 -1.3365 O 0 0 -1.1025 1.1919 -0.7270 C 0 0 1 0 0 0 -0.5289 2.1131 -0.6246 H 0 0 -2.3327 1.4509 -1.6007 C 0 0 1 0 0 0 -2.8843 0.5209 -1.7380 H 0 0 -3.2305 2.4831 -0.9116 C 0 0 2 0 0 0 -2.6955 3.4283 -0.8197 H 0 0 -3.6050 1.9686 0.4817 C 0 0 1 0 0 0 -4.1829 1.0492 0.3874 H 0 0 -2.3257 1.6896 1.2750 C 0 0 2 0 0 0 -1.7682 2.6174 1.4037 H 0 0 -1.5223 0.7456 0.5640 O 0 0 -2.6848 1.1274 2.6263 C 0 0 -2.3694 -0.0031 2.9135 O 0 0 -3.3550 1.8825 3.5108 O 0 0 -4.3830 2.9555 1.1620 O 0 0 -4.4168 2.6766 -1.6845 O 0 0 -1.9179 1.9524 -2.8729 O 0 0 -2.1589 -3.9393 -2.2599 O 0 0 -2.6400 -5.1808 0.1478 O 0 0 0.5564 -2.5878 1.9893 H 0 0 -1.1569 -4.3432 2.1327 H 0 0 -0.3037 -2.0987 -2.1869 H 0 0 6.3029 2.1419 0.1680 H 0 0 4.8900 -1.7236 1.3282 H 0 0 7.0073 0.1531 2.2868 H 0 0 3.7336 3.5880 -0.3591 H 0 0 -3.5629 1.4784 4.3644 H 0 0 -4.6558 2.6960 2.0527 H 0 0 -4.2534 2.9958 -2.5826 H 0 0 -1.3413 1.3510 -3.3638 H 0 0 -2.9729 -3.4328 -2.3861 H 0 0 -3.5220 -4.8521 0.3694 H 0 0 1 6 1 0 1 2 2 0 1 40 1 0 2 3 1 0 2 41 1 0 3 4 2 0 3 39 1 0 4 5 1 0 4 38 1 0 5 6 2 0 5 42 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 43 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 44 1 0 16 17 1 0 18 45 1 0 19 46 1 0 20 21 1 0 21 22 1 0 21 31 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 37 1 0 25 26 1 0 25 27 1 0 25 36 1 0 27 28 1 0 27 29 1 0 27 35 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 2 0 32 34 1 0 34 47 1 0 35 48 1 0 36 49 1 0 37 50 1 0 38 51 1 0 39 52 1 0 M END > Phyto_00782 > Quercetin 3-glucuronide $$$$ Phyto_00783 SciTegic07211614013D 44 46 0 0 0 0 999 V2000 6.0218 -2.4675 1.0074 C 0 0 5.6416 -1.3703 0.1746 O 0 0 4.3243 -1.0374 0.1560 C 0 0 3.8863 0.0227 -0.6355 C 0 0 2.5463 0.3591 -0.6602 C 0 0 1.6344 -0.3593 0.1183 C 0 0 2.0809 -1.4213 0.9097 C 0 0 3.4183 -1.7544 0.9251 C 0 0 0.2040 -0.0016 0.0999 C 0 0 -0.1467 1.3072 0.2437 C 0 0 -1.5191 1.6677 0.2282 C 0 0 -1.8710 2.8298 0.3537 O 0 0 -2.5015 0.5859 0.0545 C 0 0 -3.8768 0.8508 0.0277 C 0 0 -4.7683 -0.1930 -0.1370 C 0 0 -4.3011 -1.4955 -0.2749 C 0 0 -2.9418 -1.7659 -0.2438 C 0 0 -2.0319 -0.7321 -0.0853 C 0 0 -0.7054 -0.9786 -0.0576 O 0 0 -5.1853 -2.5131 -0.4360 O 0 0 -6.5725 -2.1705 -0.4538 C 0 0 -4.3308 2.1226 0.1629 O 0 0 0.8113 2.2608 0.4014 O 0 0 0.8495 2.9405 1.6578 C 0 0 4.7771 0.7229 -1.3878 O 0 0 4.2585 1.7968 -2.1750 C 0 0 7.0973 -2.6270 0.9297 H 0 0 5.7612 -2.2455 2.0422 H 0 0 5.4969 -3.3669 0.6855 H 0 0 2.2050 1.1779 -1.2763 H 0 0 1.3780 -1.9811 1.5089 H 0 0 3.7620 -2.5754 1.5368 H 0 0 -5.8300 0.0035 -0.1582 H 0 0 -2.5913 -2.7822 -0.3475 H 0 0 -7.1680 -3.0734 -0.5887 H 0 0 -6.7660 -1.4814 -1.2758 H 0 0 -6.8415 -1.6954 0.4896 H 0 0 -4.4996 2.3848 1.0782 H 0 0 -0.0601 3.5284 1.7807 H 0 0 0.9219 2.2103 2.4639 H 0 0 1.7159 3.6012 1.6873 H 0 0 5.0721 2.2702 -2.7247 H 0 0 3.5221 1.4088 -2.8788 H 0 0 3.7859 2.5307 -1.5222 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 2 0 5 30 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 31 1 0 8 32 1 0 9 19 1 0 9 10 2 0 10 11 1 0 10 23 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 2 0 15 33 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 34 1 0 18 19 1 0 20 21 1 0 21 35 1 0 21 36 1 0 21 37 1 0 22 38 1 0 23 24 1 0 24 39 1 0 24 40 1 0 24 41 1 0 25 26 1 0 26 42 1 0 26 43 1 0 26 44 1 0 M END > Phyto_00783 > Quercetin 3,3',4',7-tetramethylether $$$$ Phyto_00784 SciTegic07211614013D 52 55 0 0 0 0 999 V2000 -2.6507 0.1935 -2.4675 C 0 0 -2.2831 -0.5285 -1.1696 C 0 0 1 0 0 0 -1.9840 0.2030 -0.4189 H 0 0 -3.4946 -1.3148 -0.6620 C 0 0 1 0 0 0 -3.8193 -2.0185 -1.4284 H 0 0 -3.1015 -2.0822 0.6041 C 0 0 2 0 0 0 -2.8240 -1.3763 1.3869 H 0 0 -1.9097 -2.9910 0.2876 C 0 0 2 0 0 0 -1.5877 -3.5005 1.1958 H 0 0 -0.7594 -2.1399 -0.2567 C 0 0 1 0 0 0 0.0765 -2.7866 -0.5235 H 0 0 -1.2011 -1.4292 -1.4150 O 0 0 -0.3411 -1.2086 0.7432 O 0 0 0.8280 -0.5481 0.5218 C 0 0 0.8388 0.8096 0.4073 C 0 0 1.9676 1.5059 0.1892 O 0 0 3.1717 0.9087 0.0682 C 0 0 4.3158 1.6589 -0.1558 C 0 0 5.5454 1.0303 -0.2774 C 0 0 5.6475 -0.3529 -0.1769 C 0 0 4.5182 -1.1183 0.0468 C 0 0 3.2722 -0.4901 0.1703 C 0 0 2.0465 -1.2672 0.4143 C 0 0 2.0764 -2.4832 0.5165 O 0 0 4.6160 -2.4683 0.1461 O 0 0 6.6609 1.7725 -0.4963 O 0 0 -0.4353 1.5422 0.5266 C 0 0 -0.7780 2.5108 -0.4212 C 0 0 -1.9754 3.1909 -0.3073 C 0 0 -2.8334 2.9181 0.7566 C 0 0 -2.4910 1.9602 1.7008 C 0 0 -1.3007 1.2740 1.5909 C 0 0 -4.0078 3.5920 0.8700 O 0 0 -2.3141 4.1305 -1.2302 O 0 0 -2.2934 -3.9580 -0.6920 O 0 0 -4.2043 -2.8765 1.0455 O 0 0 -4.5600 -0.4112 -0.3612 O 0 0 -3.4766 0.8797 -2.2801 H 0 0 -1.7880 0.7533 -2.8287 H 0 0 -2.9494 -0.5382 -3.2182 H 0 0 4.2491 2.7339 -0.2361 H 0 0 6.6115 -0.8303 -0.2735 H 0 0 4.7675 -2.7866 1.0466 H 0 0 7.1071 2.0596 0.3121 H 0 0 -0.1103 2.7241 -1.2429 H 0 0 -3.1590 1.7518 2.5234 H 0 0 -1.0370 0.5288 2.3268 H 0 0 -3.9452 4.4074 1.3861 H 0 0 -2.0095 5.0224 -1.0136 H 0 0 -1.6095 -4.6133 -0.8867 H 0 0 -4.0222 -3.3946 1.8414 H 0 0 -4.8603 0.1090 -1.1190 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 37 1 0 6 7 1 0 6 8 1 0 6 36 1 0 8 9 1 0 8 10 1 0 8 35 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 23 1 0 14 15 2 0 15 16 1 0 15 27 1 0 16 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 18 41 1 0 19 20 2 0 19 26 1 0 20 21 1 0 20 42 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 2 0 25 43 1 0 26 44 1 0 27 32 1 0 27 28 2 0 28 29 1 0 28 45 1 0 29 30 2 0 29 34 1 0 30 31 1 0 30 33 1 0 31 32 2 0 31 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 37 52 1 0 M END > Phyto_00784 > Quercitrin $$$$ Phyto_00785 SciTegic07211614013D 48 51 0 0 0 0 999 V2000 3.6564 3.6651 -0.2669 C 0 0 2.5173 2.8905 0.1134 O 0 0 2.6234 1.5405 -0.0003 C 0 0 1.5666 0.7484 0.3485 C 0 0 1.6792 -0.6462 0.2362 C 0 0 0.6115 -1.4967 0.5796 C 0 0 0.7895 -2.8438 0.4387 C 0 0 2.0009 -3.3386 -0.0386 C 0 0 2.9915 -2.5432 -0.3627 N 0 0 2.8831 -1.2160 -0.2487 C 0 0 3.9500 -0.3689 -0.5987 C 0 0 3.8131 0.9780 -0.4736 C 0 0 -0.6898 -0.9371 1.0939 C 0 0 1 0 0 0 -0.5968 0.1415 1.2202 H 0 0 -1.8061 -1.2390 0.0921 C 0 0 1 0 0 0 -1.8302 -2.3090 -0.1140 H 0 0 -3.1512 -0.8008 0.6787 C 0 0 -3.7727 0.2556 -0.2435 C 0 0 2 0 0 0 -4.7297 0.5880 0.1588 H 0 0 -3.9680 -0.3447 -1.6414 C 0 0 -2.5852 -0.8069 -2.1607 C 0 0 -1.5565 -0.5050 -1.1557 N 0 0 -1.4702 0.9411 -0.9095 C 0 0 -2.8054 1.4412 -0.3509 C 0 0 2 0 0 0 -3.2226 2.1934 -1.0205 H 0 0 -2.5880 2.0442 1.0130 C 0 0 -2.8915 3.2999 1.2299 C 0 0 -1.0030 -1.5387 2.3517 O 0 0 4.5091 3.3852 0.3516 H 0 0 3.8902 3.4770 -1.3148 H 0 0 3.4386 4.7240 -0.1277 H 0 0 0.6518 1.1921 0.7127 H 0 0 -0.0081 -3.5244 0.6975 H 0 0 2.1274 -4.4059 -0.1448 H 0 0 4.8756 -0.7873 -0.9655 H 0 0 4.6356 1.6235 -0.7443 H 0 0 -3.8166 -1.6612 0.7491 H 0 0 -2.9960 -0.3746 1.6698 H 0 0 -4.6361 -1.2038 -1.5798 H 0 0 -4.3984 0.4058 -2.3044 H 0 0 -2.3569 -0.2768 -3.0853 H 0 0 -2.6036 -1.8800 -2.3512 H 0 0 -0.6770 1.1407 -0.1891 H 0 0 -1.2511 1.4568 -1.8444 H 0 0 -2.1820 1.4410 1.8116 H 0 0 -3.2975 3.9031 0.4313 H 0 0 -2.7357 3.7321 2.2074 H 0 0 -1.1007 -2.5001 2.3144 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 3 12 1 0 3 4 2 0 4 5 1 0 4 32 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 13 1 0 7 8 2 0 7 33 1 0 8 9 1 0 8 34 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 35 1 0 12 36 1 0 13 14 1 0 13 15 1 0 13 28 1 0 15 16 1 0 15 22 1 0 15 17 1 0 17 18 1 0 17 37 1 0 17 38 1 0 18 19 1 0 18 24 1 0 18 20 1 0 20 21 1 0 20 39 1 0 20 40 1 0 21 22 1 0 21 41 1 0 21 42 1 0 22 23 1 0 23 24 1 0 23 43 1 0 23 44 1 0 24 25 1 0 24 26 1 0 26 27 2 0 26 45 1 0 27 46 1 0 27 47 1 0 28 48 1 0 M END > Phyto_00785 > (+)-Quinidine $$$$ Phyto_00786 SciTegic07211614013D 48 51 0 0 0 0 999 V2000 4.8035 -3.1820 0.3760 C 0 0 3.5636 -2.5645 0.7276 O 0 0 3.3392 -1.3135 0.2467 C 0 0 2.1713 -0.6730 0.5497 C 0 0 1.9402 0.6189 0.0521 C 0 0 0.7499 1.3124 0.3410 C 0 0 0.5926 2.5665 -0.1771 C 0 0 1.5961 3.1231 -0.9666 C 0 0 2.7035 2.4742 -1.2341 N 0 0 2.9204 1.2441 -0.7586 C 0 0 4.1107 0.5538 -1.0501 C 0 0 4.3035 -0.6992 -0.5586 C 0 0 -0.3211 0.6888 1.1984 C 0 0 2 0 0 0 0.1430 0.0744 1.9700 H 0 0 -1.2273 -0.1841 0.3280 C 0 0 2 0 0 0 -0.6171 -0.8752 -0.2535 H 0 0 -2.0363 0.7057 -0.6201 C 0 0 -3.5301 0.4937 -0.3440 C 0 0 2 0 0 0 -4.1369 1.1140 -1.0037 H 0 0 -3.8121 0.8491 1.1212 C 0 0 -2.9545 -0.0451 2.0210 C 0 0 -2.1464 -0.9443 1.1857 N 0 0 -3.0031 -1.8310 0.3862 C 0 0 -3.8621 -0.9882 -0.5606 C 0 0 2 0 0 0 -4.9171 -1.1610 -0.3478 H 0 0 -3.5655 -1.3715 -1.9875 C 0 0 -4.5214 -1.8363 -2.7532 C 0 0 -1.0987 1.7182 1.8130 O 0 0 4.8717 -3.2685 -0.7084 H 0 0 5.6296 -2.5739 0.7447 H 0 0 4.8549 -4.1745 0.8236 H 0 0 1.4306 -1.1576 1.1686 H 0 0 -0.3086 3.1260 0.0256 H 0 0 1.4581 4.1156 -1.3696 H 0 0 4.8677 1.0161 -1.6663 H 0 0 5.2173 -1.2262 -0.7898 H 0 0 -1.7781 1.7509 -0.4495 H 0 0 -1.8139 0.4364 -1.6527 H 0 0 -3.5599 1.8946 1.2984 H 0 0 -4.8669 0.6837 1.3407 H 0 0 -3.6015 -0.6352 2.6701 H 0 0 -2.2965 0.5753 2.6295 H 0 0 -2.3805 -2.5107 -0.1955 H 0 0 -3.6496 -2.4064 1.0488 H 0 0 -2.5648 -1.2630 -2.3789 H 0 0 -4.3088 -2.1110 -3.7758 H 0 0 -5.5222 -1.9448 -2.3618 H 0 0 -1.5418 2.3047 1.1846 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 3 12 1 0 3 4 2 0 4 5 1 0 4 32 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 13 1 0 7 8 2 0 7 33 1 0 8 9 1 0 8 34 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 35 1 0 12 36 1 0 13 14 1 0 13 15 1 0 13 28 1 0 15 16 1 0 15 22 1 0 15 17 1 0 17 18 1 0 17 37 1 0 17 38 1 0 18 19 1 0 18 24 1 0 18 20 1 0 20 21 1 0 20 39 1 0 20 40 1 0 21 22 1 0 21 41 1 0 21 42 1 0 22 23 1 0 23 24 1 0 23 43 1 0 23 44 1 0 24 25 1 0 24 26 1 0 26 27 2 0 26 45 1 0 27 46 1 0 27 47 1 0 28 48 1 0 M END > Phyto_00786 > (-)-Quinine $$$$ Phyto_00787 SciTegic07211614013D 84 89 0 0 0 0 999 V2000 2.5954 5.7475 -0.8954 C 0 0 1.4734 5.0107 -0.4053 O 0 0 1.6105 3.5936 -0.5268 C 0 0 1 0 0 0 2.2318 3.3611 -1.3917 H 0 0 2.2660 3.0339 0.7377 C 0 0 1 0 0 0 3.2525 3.4799 0.8640 H 0 0 1.3949 3.3692 1.9499 C 0 0 0.0100 2.7475 1.7754 C 0 0 2 0 0 0 -0.6044 3.0060 2.6378 H 0 0 0.1343 1.2254 1.6801 C 0 0 -1.2012 0.6417 1.5072 N 0 0 -1.1701 -0.8226 1.5869 C 0 0 -2.5948 -1.3542 1.7972 C 0 0 -3.4991 -0.6877 0.7913 C 0 0 -3.1556 0.4215 0.0970 C 0 0 -1.8221 1.1067 0.2586 C 0 0 1 0 0 0 -1.1766 0.8583 -0.5838 H 0 0 -2.0165 2.6225 0.3243 C 0 0 -0.6473 3.2895 0.5046 C 0 0 2 0 0 0 -0.7747 4.3686 0.5905 H 0 0 0.2296 2.9609 -0.7059 C 0 0 2 0 0 0 -0.2360 3.3554 -1.6090 H 0 0 0.3748 1.4659 -0.8290 C 0 0 1.2737 0.8971 -0.2561 O 0 0 -0.4944 0.7664 -1.5752 O 0 0 -0.2149 -0.6461 -1.7625 C 0 0 -4.1837 0.7851 -0.7314 N 0 0 -5.2207 -0.0932 -0.5933 C 0 0 -4.8333 -1.0581 0.3725 C 0 0 -5.6877 -2.1030 0.7395 C 0 0 -6.9123 -2.1515 0.1221 C 0 0 -7.2982 -1.2106 -0.8251 C 0 0 -6.4698 -0.1633 -1.2058 C 0 0 -8.5266 -1.3188 -1.3971 O 0 0 -9.3447 -2.4118 -0.9751 C 0 0 2.3973 1.5927 0.6190 O 0 0 3.4956 1.1281 -0.0083 C 0 0 4.2746 1.9046 -0.5246 O 0 0 3.7523 -0.3229 -0.0683 C 0 0 2.8803 -1.2147 0.5623 C 0 0 3.1203 -2.5744 0.5000 C 0 0 4.2354 -3.0554 -0.1812 C 0 0 5.1090 -2.1688 -0.8056 C 0 0 4.8710 -0.8084 -0.7509 C 0 0 6.1972 -2.6419 -1.4701 O 0 0 7.0507 -1.6764 -2.0877 C 0 0 4.4718 -4.3923 -0.2365 O 0 0 5.2709 -4.9535 0.8069 C 0 0 2.2691 -3.4431 1.1087 O 0 0 1.0877 -2.8915 1.6934 C 0 0 2.7402 5.5279 -1.9532 H 0 0 2.4135 6.8145 -0.7674 H 0 0 3.4885 5.4619 -0.3395 H 0 0 1.2982 4.4512 2.0390 H 0 0 1.8601 2.9716 2.8520 H 0 0 0.5850 0.8389 2.5942 H 0 0 0.7595 0.9631 0.8266 H 0 0 -0.7641 -1.2283 0.6603 H 0 0 -0.5414 -1.1276 2.4234 H 0 0 -2.6104 -2.4337 1.6473 H 0 0 -2.9303 -1.1176 2.8070 H 0 0 -2.6585 2.8721 1.1691 H 0 0 -2.4754 2.9743 -0.5997 H 0 0 -1.0466 -1.1144 -2.2888 H 0 0 0.6970 -0.7615 -2.3483 H 0 0 -0.0853 -1.1227 -0.7908 H 0 0 -4.1767 1.5512 -1.3263 H 0 0 -5.3965 -2.8385 1.4747 H 0 0 -7.5973 -2.9456 0.3801 H 0 0 -6.7795 0.5630 -1.9427 H 0 0 -10.2952 -2.3811 -1.5077 H 0 0 -8.8366 -3.3512 -1.1926 H 0 0 -9.5265 -2.3368 0.0970 H 0 0 2.0177 -0.8420 1.0946 H 0 0 5.5491 -0.1212 -1.2351 H 0 0 7.4425 -0.9995 -1.3286 H 0 0 7.8778 -2.1860 -2.5820 H 0 0 6.4826 -1.1074 -2.8237 H 0 0 5.3820 -6.0254 0.6429 H 0 0 6.2537 -4.4820 0.8054 H 0 0 4.7867 -4.7812 1.7681 H 0 0 0.5562 -3.6695 2.2416 H 0 0 1.3617 -2.0880 2.3771 H 0 0 0.4438 -2.4963 0.9077 H 0 0 1 2 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 3 1 0 3 4 1 0 3 21 1 0 3 5 1 0 5 6 1 0 5 7 1 0 5 36 1 0 7 8 1 0 7 54 1 0 7 55 1 0 8 9 1 0 8 19 1 0 8 10 1 0 10 11 1 0 10 56 1 0 10 57 1 0 11 16 1 0 11 12 1 0 12 13 1 0 12 58 1 0 12 59 1 0 13 14 1 0 13 60 1 0 13 61 1 0 14 29 1 0 14 15 2 0 15 16 1 0 15 27 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 62 1 0 18 63 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 64 1 0 26 65 1 0 26 66 1 0 27 28 1 0 27 67 1 0 28 33 1 0 28 29 2 0 29 30 1 0 30 31 2 0 30 68 1 0 31 32 1 0 31 69 1 0 32 33 2 0 32 34 1 0 33 70 1 0 34 35 1 0 35 71 1 0 35 72 1 0 35 73 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 44 1 0 39 40 2 0 40 41 1 0 40 74 1 0 41 42 2 0 41 49 1 0 42 43 1 0 42 47 1 0 43 44 2 0 43 45 1 0 44 75 1 0 45 46 1 0 46 76 1 0 46 77 1 0 46 78 1 0 47 48 1 0 48 79 1 0 48 80 1 0 48 81 1 0 49 50 1 0 50 82 1 0 50 83 1 0 50 84 1 0 M END > Phyto_00787 > Reserpine $$$$ Phyto_00788 SciTegic07211614013D 60 65 0 0 0 0 999 V2000 2.9557 -0.7409 2.3745 C 0 0 3.1926 -0.3921 0.9037 C 0 0 2 0 0 0 4.2209 -1.3544 0.3073 C 0 0 4.4542 -1.0056 -1.1639 C 0 0 4.9756 0.4287 -1.2709 C 0 0 2 0 0 0 5.1421 0.6775 -2.3190 H 0 0 6.2057 0.5432 -0.5529 O 0 0 3.9461 1.3911 -0.6756 C 0 0 3.7134 1.0439 0.7963 C 0 0 1 0 0 0 4.6523 1.1315 1.3430 H 0 0 2.6860 2.0096 1.3897 C 0 0 1.3599 1.8832 0.6364 C 0 0 0.8496 0.4474 0.7562 C 0 0 2 0 0 0 0.7224 0.2026 1.8108 H 0 0 1.8769 -0.5044 0.1343 C 0 0 2 0 0 0 2.0439 -0.2275 -0.9066 H 0 0 1.3385 -1.9327 0.1999 C 0 0 0.0983 -2.0512 -0.6578 C 0 0 -1.0206 -1.1487 -0.1325 C 0 0 1 0 0 0 -1.6029 -1.6864 1.1762 C 0 0 -0.4813 0.2856 0.0369 C 0 0 2 0 0 0 -0.7944 1.0446 -1.2604 C 0 0 1 0 0 0 -0.0809 1.7401 -1.7022 H 0 0 -1.4893 0.0303 -2.1933 C 0 0 -2.1130 -1.0068 -1.2249 C 0 0 2 0 0 0 -2.2796 -1.9575 -1.7312 H 0 0 -3.3960 -0.4821 -0.6333 C 0 0 -3.7656 0.7979 -0.8489 C 0 0 -4.9029 1.2840 -0.3318 O 0 0 -5.7093 0.5124 0.4162 C 0 0 -5.3662 -0.8284 0.6674 C 0 0 -4.2119 -1.3268 0.1388 C 0 0 -6.7392 0.9745 0.8771 O 0 0 -1.4085 1.3682 -0.0138 O 0 0 2.5770 -1.7603 2.4497 H 0 0 3.8943 -0.6606 2.9227 H 0 0 2.2269 -0.0504 2.7988 H 0 0 5.1596 -1.2676 0.8544 H 0 0 3.8492 -2.3762 0.3838 H 0 0 3.5157 -1.0930 -1.7113 H 0 0 5.1876 -1.6915 -1.5880 H 0 0 6.9060 -0.0397 -0.8768 H 0 0 3.0074 1.3027 -1.2225 H 0 0 4.3170 2.4131 -0.7535 H 0 0 2.5288 1.7703 2.4414 H 0 0 3.0559 3.0312 1.3019 H 0 0 1.5134 2.1287 -0.4145 H 0 0 0.6289 2.5668 1.0681 H 0 0 2.1004 -2.6251 -0.1581 H 0 0 1.0805 -2.1770 1.2304 H 0 0 -0.2397 -3.0875 -0.6508 H 0 0 0.3476 -1.7612 -1.6785 H 0 0 -2.4230 -1.0453 1.4995 H 0 0 -0.8270 -1.6976 1.9416 H 0 0 -1.9736 -2.6994 1.0198 H 0 0 -2.2662 0.5209 -2.7796 H 0 0 -0.7605 -0.4482 -2.8476 H 0 0 -3.1358 1.4401 -1.4466 H 0 0 -6.0093 -1.4552 1.2674 H 0 0 -3.9275 -2.3539 0.3136 H 0 0 1 2 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 9 1 0 2 15 1 0 2 3 1 0 3 4 1 0 3 38 1 0 3 39 1 0 4 5 1 0 4 40 1 0 4 41 1 0 5 6 1 0 5 7 1 0 5 8 1 0 7 42 1 0 8 9 1 0 8 43 1 0 8 44 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 45 1 0 11 46 1 0 12 13 1 0 12 47 1 0 12 48 1 0 13 21 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 49 1 0 17 50 1 0 18 19 1 0 18 51 1 0 18 52 1 0 19 25 1 0 19 20 1 0 19 21 1 0 20 53 1 0 20 54 1 0 20 55 1 0 21 34 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 34 1 0 24 25 1 0 24 56 1 0 24 57 1 0 25 26 1 0 25 27 1 0 27 32 1 0 27 28 2 0 28 29 1 0 28 58 1 0 29 30 1 0 30 31 1 0 30 33 2 0 31 32 2 0 31 59 1 0 32 60 1 0 M END > Phyto_00788 > Resibufogenin $$$$ Phyto_00789 SciTegic07211614013D 14 14 0 0 0 0 999 V2000 0.0000 -1.7889 -0.0105 C 0 0 -1.1973 -1.0992 -0.0049 C 0 0 -1.1999 0.2883 0.0219 C 0 0 0.0000 0.9825 0.0320 C 0 0 1.2000 0.2883 0.0210 C 0 0 1.1973 -1.0993 -0.0001 C 0 0 2.3778 0.9661 0.0304 O 0 0 -2.3778 0.9660 0.0323 O 0 0 0.0000 -2.8688 -0.0277 H 0 0 -2.1318 -1.6404 -0.0176 H 0 0 0.0000 2.0624 0.0488 H 0 0 2.1318 -1.6405 -0.0086 H 0 0 2.7180 1.1756 -0.8502 H 0 0 -2.7189 1.1753 -0.8481 H 0 0 1 6 1 0 1 2 2 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 6 12 1 0 7 13 1 0 8 14 1 0 M END > Phyto_00789 > Resorcinol $$$$ Phyto_00790 SciTegic07211614013D 29 30 0 0 0 0 999 V2000 -2.6058 1.0221 -0.0169 C 0 0 -3.9664 1.2399 -0.0284 C 0 0 -4.8444 0.1636 -0.0149 C 0 0 -4.3561 -1.1366 0.0043 C 0 0 -2.9971 -1.3645 0.0096 C 0 0 -2.1096 -0.2847 -0.0039 C 0 0 -0.6556 -0.5230 0.0018 C 0 0 0.1950 0.5158 -0.0112 C 0 0 1.6496 0.2774 -0.0056 C 0 0 2.5365 1.3563 -0.0191 C 0 0 3.9021 1.1272 -0.0133 C 0 0 4.3898 -0.1718 0.0059 C 0 0 3.5128 -1.2471 0.0193 C 0 0 2.1455 -1.0283 0.0137 C 0 0 3.9965 -2.5169 0.0385 O 0 0 4.7661 2.1761 -0.0268 O 0 0 -6.1851 0.3834 -0.0202 O 0 0 -1.9239 1.8595 -0.0225 H 0 0 -4.3507 2.2491 -0.0433 H 0 0 -5.0426 -1.9702 0.0147 H 0 0 -2.6184 -2.3758 0.0246 H 0 0 -0.2741 -1.5333 0.0163 H 0 0 -0.1865 1.5260 -0.0258 H 0 0 2.1579 2.3676 -0.0385 H 0 0 5.4556 -0.3465 0.0103 H 0 0 1.4637 -1.8658 0.0238 H 0 0 4.1381 -2.8972 -0.8393 H 0 0 5.0145 2.4924 0.8526 H 0 0 -6.5746 0.4596 0.8616 H 0 0 1 6 1 0 1 2 2 0 1 18 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 17 1 0 4 5 1 0 4 20 1 0 5 6 2 0 5 21 1 0 6 7 1 0 7 8 2 0 7 22 1 0 8 9 1 0 8 23 1 0 9 14 1 0 9 10 2 0 10 11 1 0 10 24 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 25 1 0 13 14 2 0 13 15 1 0 14 26 1 0 15 27 1 0 16 28 1 0 17 29 1 0 M END > Phyto_00790 > trans-Resveratrol $$$$ Phyto_00791 SciTegic07211614013D 50 52 0 0 0 0 999 V2000 0.1706 4.4854 -0.6472 C 0 0 0.9791 3.4327 0.0663 C 0 0 0.4630 2.2234 0.2724 C 0 0 1.2727 1.1722 0.9865 C 0 0 2.5645 0.9101 0.2096 C 0 0 2 0 0 0 2.4317 1.2138 -0.8288 H 0 0 2.9015 -0.5812 0.2649 C 0 0 1 0 0 0 1.8455 -1.3649 -0.4720 C 0 0 2.1686 -2.1934 -1.2900 O 0 0 0.5477 -1.1423 -0.2213 O 0 0 -0.4219 -1.9372 -0.9551 C 0 0 -1.7682 -1.8129 -0.2892 C 0 0 -2.0926 -2.3774 0.8440 C 0 0 -3.5088 -2.0048 1.1940 C 0 0 -4.1416 -1.5237 -0.0884 N 0 0 -2.9337 -1.0263 -0.8254 C 0 0 1 0 0 0 -3.0685 -1.1955 -1.8878 H 0 0 -2.7556 0.4602 -0.5153 C 0 0 1 0 0 0 -2.8884 1.0521 -1.4228 H 0 0 -3.8519 0.8237 0.5022 C 0 0 -4.8947 -0.2897 0.3233 C 0 0 -1.4415 0.7085 0.0459 O 0 0 -0.8943 1.9168 -0.1962 C 0 0 -1.5276 2.7562 -0.8056 O 0 0 4.2635 -0.8205 -0.3898 C 0 0 4.5264 -2.2241 -0.4430 O 0 0 2.9468 -1.0087 1.6277 O 0 0 3.7067 1.7143 0.8337 C 0 0 0.7542 5.4030 -0.7220 H 0 0 -0.0826 4.1333 -1.6472 H 0 0 -0.7446 4.6814 -0.0885 H 0 0 1.9773 3.6595 0.4105 H 0 0 1.5165 1.5207 1.9901 H 0 0 0.6946 0.2504 1.0521 H 0 0 -0.1108 -2.9819 -0.9561 H 0 0 -0.4880 -1.5755 -1.9812 H 0 0 -1.4473 -3.0100 1.4355 H 0 0 -4.0433 -2.8762 1.5722 H 0 0 -3.5140 -1.2094 1.9393 H 0 0 -4.2851 1.7962 0.2684 H 0 0 -3.4533 0.8165 1.5167 H 0 0 -5.6080 -0.0117 -0.4526 H 0 0 -5.4169 -0.4676 1.2634 H 0 0 4.2572 -0.4134 -1.4009 H 0 0 5.0397 -0.3274 0.1956 H 0 0 5.3754 -2.4502 -0.8469 H 0 0 3.1558 -1.9462 1.7391 H 0 0 3.8393 1.4111 1.8723 H 0 0 4.6271 1.5277 0.2804 H 0 0 3.4674 2.7769 0.7932 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 2 0 2 32 1 0 3 23 1 0 3 4 1 0 4 5 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 7 1 0 5 28 1 0 7 8 1 0 7 25 1 0 7 27 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 35 1 0 11 36 1 0 12 16 1 0 12 13 2 0 13 14 1 0 13 37 1 0 14 15 1 0 14 38 1 0 14 39 1 0 15 21 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 22 1 0 20 21 1 0 20 40 1 0 20 41 1 0 21 42 1 0 21 43 1 0 22 23 1 0 23 24 2 0 25 26 1 0 25 44 1 0 25 45 1 0 26 46 1 0 27 47 1 0 28 48 1 0 28 49 1 0 28 50 1 0 M END > Phyto_00791 > Retrorsine $$$$ Phyto_00792 SciTegic07211614013D 51 53 0 0 0 0 999 V2000 -1.2641 3.9983 1.3593 C 0 0 -1.8793 3.0336 0.3785 C 0 0 -1.1283 2.0938 -0.1906 C 0 0 -1.7460 1.1310 -1.1705 C 0 0 -3.0661 0.5997 -0.6045 C 0 0 1 0 0 0 -3.2902 1.1049 0.3350 H 0 0 -4.1950 0.8545 -1.6052 C 0 0 -2.9298 -0.9060 -0.3575 C 0 0 1 0 0 0 -4.2353 -1.4473 0.2286 C 0 0 -4.0695 -2.8253 0.5687 O 0 0 -2.6509 -1.5686 -1.5925 O 0 0 -1.8024 -1.1543 0.6120 C 0 0 -0.5447 -0.8156 0.2890 O 0 0 0.4808 -1.0363 1.2917 C 0 0 1.8152 -1.2279 0.6190 C 0 0 2.1800 -2.2993 -0.0294 C 0 0 3.5856 -2.1384 -0.5489 C 0 0 4.0440 -0.7966 -0.1445 N 0 3 5.2353 -0.8976 0.6985 O 0 5 2.9243 -0.2123 0.6083 C 0 0 1 0 0 0 3.2365 0.0135 1.6280 H 0 0 2.4794 1.0648 -0.1061 C 0 0 2 0 0 0 2.6997 1.9354 0.5142 H 0 0 1.0575 1.0221 -0.3942 O 0 0 0.2993 1.9989 0.1393 C 0 0 0.7993 2.8060 0.8980 O 0 0 3.2824 1.1325 -1.4138 C 0 0 4.3270 0.0151 -1.3324 C 0 0 -2.0323 -1.6601 1.6850 O 0 0 -2.0276 4.6891 1.7171 H 0 0 -0.8508 3.4450 2.2026 H 0 0 -0.4688 4.5586 0.8676 H 0 0 -2.9296 3.1050 0.1375 H 0 0 -1.0631 0.2988 -1.3413 H 0 0 -1.9356 1.6444 -2.1131 H 0 0 -5.1312 0.4669 -1.2034 H 0 0 -4.2907 1.9262 -1.7798 H 0 0 -3.9675 0.3521 -2.5454 H 0 0 -4.4944 -0.8809 1.1231 H 0 0 -5.0328 -1.3482 -0.5079 H 0 0 -4.8597 -3.2349 0.9469 H 0 0 -2.5507 -2.5269 -1.5109 H 0 0 0.2357 -1.9263 1.8714 H 0 0 0.5301 -0.1737 1.9561 H 0 0 1.5643 -3.1750 -0.1728 H 0 0 4.2328 -2.8997 -0.1133 H 0 0 3.5925 -2.2221 -1.6357 H 0 0 2.6240 0.9685 -2.2669 H 0 0 3.7754 2.1007 -1.5013 H 0 0 5.3236 0.4492 -1.2516 H 0 0 4.2690 -0.6076 -2.2251 H 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 3 2 0 2 33 1 0 3 25 1 0 3 4 1 0 4 5 1 0 4 34 1 0 4 35 1 0 5 6 1 0 5 7 1 0 5 8 1 0 7 36 1 0 7 37 1 0 7 38 1 0 8 9 1 0 8 11 1 0 8 12 1 0 9 10 1 0 9 39 1 0 9 40 1 0 10 41 1 0 11 42 1 0 12 13 1 0 12 29 2 0 13 14 1 0 14 15 1 0 14 43 1 0 14 44 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 45 1 0 17 18 1 0 17 46 1 0 17 47 1 0 18 28 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 27 1 0 24 25 1 0 25 26 2 0 27 28 1 0 27 48 1 0 27 49 1 0 28 50 1 0 28 51 1 0 M CHG 2 18 1 19 -1 M END > Phyto_00792 > Retrorsine N-oxide $$$$ Phyto_00793 SciTegic07211614013D 35 37 0 0 0 0 999 V2000 -6.1097 1.9905 0.3397 C 0 0 -4.7277 2.3525 0.3107 O 0 0 -3.8285 1.3429 0.1874 C 0 0 -4.2763 0.0295 0.0965 C 0 0 -3.3695 -1.0065 -0.0293 C 0 0 -1.9981 -0.7225 -0.0645 C 0 0 -1.5481 0.6064 0.0277 C 0 0 -2.4733 1.6319 0.1477 C 0 0 -0.2253 0.8713 -0.0078 O 0 0 0.6986 -0.0975 -0.1289 C 0 0 0.3672 -1.4156 -0.2254 C 0 0 -0.9997 -1.7954 -0.1980 C 0 0 -1.3344 -2.9663 -0.2822 O 0 0 1.3393 -2.3601 -0.3474 O 0 0 2.1236 0.2803 -0.1590 C 0 0 3.0454 -0.3984 0.6430 C 0 0 4.3803 -0.0432 0.6076 C 0 0 4.8033 0.9961 -0.2190 C 0 0 3.8874 1.6737 -1.0116 C 0 0 2.5549 1.3218 -0.9853 C 0 0 6.1156 1.3470 -0.2488 O 0 0 5.2807 -0.7046 1.3831 O 0 0 -3.8046 -2.2889 -0.1186 O 0 0 -6.3705 1.4775 -0.5861 H 0 0 -6.7186 2.8888 0.4412 H 0 0 -6.2943 1.3289 1.1861 H 0 0 -5.3351 -0.1818 0.1240 H 0 0 -2.1378 2.6563 0.2144 H 0 0 1.0032 -3.2647 -0.4092 H 0 0 2.7158 -1.2011 1.2860 H 0 0 4.2194 2.4789 -1.6502 H 0 0 1.8443 1.8511 -1.6028 H 0 0 6.3561 2.0255 0.3969 H 0 0 5.4016 -0.3187 2.2616 H 0 0 -3.9683 -2.5866 -1.0239 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 27 1 0 5 6 2 0 5 23 1 0 6 12 1 0 6 7 1 0 7 8 2 0 7 9 1 0 8 28 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 29 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 30 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 31 1 0 20 32 1 0 21 33 1 0 22 34 1 0 23 35 1 0 M END > Phyto_00793 > Rhamnetin $$$$ Phyto_00794 SciTegic07211614013D 29 31 0 0 0 0 999 V2000 4.2077 1.7395 -0.3351 C 0 0 2.9004 2.1578 -0.1416 C 0 0 1.8922 1.2200 0.0476 C 0 0 2.2046 -0.1534 0.0422 C 0 0 3.5267 -0.5607 -0.1538 C 0 0 4.5210 0.3958 -0.3421 C 0 0 3.8398 -1.8799 -0.1606 O 0 0 1.1339 -1.1480 0.2428 C 0 0 1.4093 -2.3061 0.4903 O 0 0 -0.2775 -0.7214 0.1391 C 0 0 -1.2977 -1.6690 0.0358 C 0 0 -2.6218 -1.2530 -0.0621 C 0 0 -2.9324 0.1046 -0.0576 C 0 0 -1.9157 1.0592 0.0403 C 0 0 -0.5928 0.6521 0.1444 C 0 0 0.4927 1.6509 0.2538 C 0 0 0.2377 2.8111 0.5102 O 0 0 -4.3428 0.5382 -0.1628 C 0 0 -4.6162 1.7215 -0.1591 O 0 0 -5.3238 -0.3793 -0.2628 O 0 0 -0.9987 -2.9918 0.0304 O 0 0 4.9877 2.4718 -0.4820 H 0 0 2.6652 3.2119 -0.1382 H 0 0 5.5437 0.0839 -0.4947 H 0 0 3.7926 -2.2908 -1.0347 H 0 0 -3.4115 -1.9854 -0.1422 H 0 0 -2.1596 2.1113 0.0395 H 0 0 -6.2298 -0.0478 -0.3293 H 0 0 -0.8408 -3.3557 -0.8515 H 0 0 1 6 1 0 1 2 2 0 1 22 1 0 2 3 1 0 2 23 1 0 3 16 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 6 24 1 0 7 25 1 0 8 9 2 0 8 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 21 1 0 12 13 2 0 12 26 1 0 13 14 1 0 13 18 1 0 14 15 2 0 14 27 1 0 15 16 1 0 16 17 2 0 18 19 2 0 18 20 1 0 20 28 1 0 21 29 1 0 M END > Phyto_00794 > Rhein $$$$ Phyto_00795 SciTegic07211614013D 71 75 0 0 0 0 999 V2000 1.1837 -3.3281 -1.9876 C 0 0 2.0086 -2.8773 -0.7804 C 0 0 1 0 0 0 1.5282 -2.0181 -0.3123 H 0 0 2.1027 -4.0231 0.2305 C 0 0 1 0 0 0 2.5462 -4.8960 -0.2485 H 0 0 2.9794 -3.5844 1.4075 C 0 0 2 0 0 0 2.5103 -2.7434 1.9181 H 0 0 4.3535 -3.1626 0.8773 C 0 0 2 0 0 0 4.9656 -2.7965 1.7016 H 0 0 4.1721 -2.0501 -0.1587 C 0 0 1 0 0 0 5.1431 -1.7754 -0.5708 H 0 0 3.3221 -2.5135 -1.2098 O 0 0 3.5794 -0.9095 0.4657 O 0 0 3.6160 0.2749 -0.3331 C 0 0 2 0 0 0 3.6357 0.0031 -1.3885 H 0 0 4.8696 1.0855 0.0101 C 0 0 2 0 0 0 4.8749 1.3149 1.0757 H 0 0 4.8578 2.3888 -0.7946 C 0 0 1 0 0 0 4.9025 2.1600 -1.8593 H 0 0 3.5684 3.1559 -0.4899 C 0 0 2 0 0 0 3.5436 3.4197 0.5674 H 0 0 2.4417 2.3344 -0.8027 O 0 0 2.3746 1.1237 -0.0465 C 0 0 1 0 0 0 2.3339 1.3609 1.0166 H 0 0 1.2028 0.3946 -0.4172 O 0 0 0.0087 0.9042 -0.0207 C 0 0 -0.0289 2.1036 0.6815 C 0 0 -1.2399 2.6320 1.0898 C 0 0 -2.4257 1.9500 0.7908 C 0 0 -2.3848 0.7374 0.0807 C 0 0 -1.1617 0.2237 -0.3201 C 0 0 -3.5332 0.0847 -0.1979 O 0 0 -4.7342 0.5572 0.1718 C 0 0 -4.8816 1.7201 0.8617 C 0 0 -3.7367 2.4765 1.2069 C 0 0 -3.8317 3.5241 1.8257 O 0 0 -5.9396 -0.2175 -0.1784 C 0 0 -5.8209 -1.4165 -0.8870 C 0 0 -6.9490 -2.1364 -1.2123 C 0 0 -8.2041 -1.6724 -0.8371 C 0 0 -8.3272 -0.4779 -0.1375 C 0 0 -7.2039 0.2455 0.1969 C 0 0 -9.3136 -2.3851 -1.1598 O 0 0 -1.2789 3.8028 1.7749 O 0 0 3.5210 4.4303 -1.3353 C 0 0 2.3763 5.2030 -0.9683 O 0 0 5.9857 3.1863 -0.4285 O 0 0 6.0357 0.3293 -0.3219 O 0 0 4.9945 -4.2842 0.2664 O 0 0 3.1331 -4.6727 2.3208 O 0 0 0.7949 -4.3510 0.7038 O 0 0 1.6074 -4.2462 -2.3947 H 0 0 0.1547 -3.5092 -1.6773 H 0 0 1.2015 -2.5501 -2.7508 H 0 0 0.8898 2.6238 0.9088 H 0 0 -1.1201 -0.7074 -0.8658 H 0 0 -5.8657 2.0636 1.1444 H 0 0 -4.8459 -1.7780 -1.1786 H 0 0 -6.8582 -3.0628 -1.7601 H 0 0 -9.3048 -0.1187 0.1483 H 0 0 -7.3001 1.1712 0.7447 H 0 0 -9.5714 -3.0352 -0.4920 H 0 0 -1.2271 3.6988 2.7349 H 0 0 4.4246 5.0148 -1.1623 H 0 0 3.4567 4.1642 -2.3903 H 0 0 2.2824 6.0272 -1.4652 H 0 0 6.0391 4.0306 -0.8969 H 0 0 6.8672 0.7864 -0.1355 H 0 0 5.8689 -4.0877 -0.0967 H 0 0 3.6781 -4.4650 3.0921 H 0 0 0.1845 -4.6336 0.0091 H 0 0 1 2 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 51 1 0 6 7 1 0 6 8 1 0 6 50 1 0 8 9 1 0 8 10 1 0 8 49 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 23 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 48 1 0 18 19 1 0 18 20 1 0 18 47 1 0 20 21 1 0 20 22 1 0 20 45 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 31 1 0 26 27 2 0 27 28 1 0 27 55 1 0 28 29 2 0 28 44 1 0 29 35 1 0 29 30 1 0 30 31 2 0 30 32 1 0 31 56 1 0 32 33 1 0 33 34 2 0 33 37 1 0 34 35 1 0 34 57 1 0 35 36 2 0 37 42 1 0 37 38 2 0 38 39 1 0 38 58 1 0 39 40 2 0 39 59 1 0 40 41 1 0 40 43 1 0 41 42 2 0 41 60 1 0 42 61 1 0 43 62 1 0 44 63 1 0 45 46 1 0 45 64 1 0 45 65 1 0 46 66 1 0 47 67 1 0 48 68 1 0 49 69 1 0 50 70 1 0 51 71 1 0 M END > Phyto_00795 > Rhoifolin $$$$ Phyto_00796 SciTegic07211614013D 56 59 0 0 0 0 999 V2000 3.8451 -1.9191 2.4643 C 0 0 3.2318 -0.6048 1.9771 C 0 0 2.0057 -0.9039 1.1121 C 0 0 1 0 0 0 2.2895 -1.5866 0.3112 H 0 0 0.9233 -1.5640 1.9798 C 0 0 -0.2470 -1.7834 1.1410 N 0 0 -1.3857 -2.4735 1.7673 C 0 0 -2.5774 -2.1362 0.8284 C 0 0 -2.1611 -0.8281 0.1271 C 0 0 2 0 0 0 -0.8091 -0.4679 0.7281 C 0 0 2 0 0 0 -0.9318 0.1759 1.5990 H 0 0 0.1725 0.1611 -0.2503 C 0 0 1.4903 0.3995 0.5034 C 0 0 2 0 0 0 1.3230 1.1260 1.2986 H 0 0 2.5191 0.9409 -0.4555 C 0 0 3.0584 2.1559 -0.2481 C 0 0 2.6786 2.8889 0.8174 O 0 0 3.3023 4.1902 0.9784 C 0 0 2.9180 0.1711 -1.5745 C 0 0 3.7486 0.6082 -2.3487 O 0 0 2.3770 -1.0473 -1.7825 O 0 0 2.8259 -1.7689 -2.9314 C 0 0 -3.1796 0.2444 0.3136 C 0 0 -3.6815 0.8509 1.4445 C 0 0 -4.6433 1.8383 1.2587 C 0 0 -5.0749 2.1926 -0.0029 C 0 0 -4.5758 1.5872 -1.1460 C 0 0 -3.6098 0.5955 -0.9741 C 0 0 -2.9485 -0.1619 -1.9256 N 0 0 -2.0750 -1.0277 -1.3655 C 0 0 -1.3601 -1.8138 -1.9502 O 0 0 4.7186 -1.7060 3.0805 H 0 0 3.1097 -2.4669 3.0535 H 0 0 4.1441 -2.5207 1.6059 H 0 0 3.9672 -0.0570 1.3880 H 0 0 2.9328 -0.0032 2.8355 H 0 0 0.6644 -0.9071 2.8102 H 0 0 1.2868 -2.5175 2.3630 H 0 0 -1.2131 -3.5494 1.7967 H 0 0 -1.5654 -2.0852 2.7698 H 0 0 -2.7213 -2.9308 0.0963 H 0 0 -3.4877 -1.9855 1.4086 H 0 0 0.3429 -0.5141 -1.0888 H 0 0 -0.2232 1.1098 -0.6128 H 0 0 3.7957 2.5438 -0.9353 H 0 0 2.9084 4.6738 1.8723 H 0 0 4.3807 4.0665 1.0774 H 0 0 3.0858 4.8072 0.1063 H 0 0 2.6061 -1.1934 -3.8307 H 0 0 3.9009 -1.9341 -2.8596 H 0 0 2.3132 -2.7295 -2.9804 H 0 0 -3.3427 0.5722 2.4314 H 0 0 -5.0612 2.3380 2.1201 H 0 0 -5.8240 2.9641 -0.1030 H 0 0 -4.9209 1.8715 -2.1291 H 0 0 -3.0947 -0.0808 -2.8811 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 2 35 1 0 2 36 1 0 3 4 1 0 3 13 1 0 3 5 1 0 5 6 1 0 5 37 1 0 5 38 1 0 6 10 1 0 6 7 1 0 7 8 1 0 7 39 1 0 7 40 1 0 8 9 1 0 8 41 1 0 8 42 1 0 9 30 1 0 9 10 1 0 9 23 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 43 1 0 12 44 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 45 1 0 17 18 1 0 18 46 1 0 18 47 1 0 18 48 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 49 1 0 22 50 1 0 22 51 1 0 23 28 1 0 23 24 2 0 24 25 1 0 24 52 1 0 25 26 2 0 25 53 1 0 26 27 1 0 26 54 1 0 27 28 2 0 27 55 1 0 28 29 1 0 29 30 1 0 29 56 1 0 30 31 2 0 M END > Phyto_00796 > Rhynchophylline $$$$ Phyto_00797 SciTegic07211614013D 92 97 0 0 0 0 999 V2000 -5.6030 5.1451 -1.2345 C 0 0 -4.5085 4.2485 -0.6521 C 0 0 1 0 0 0 -4.2218 3.4990 -1.3897 H 0 0 -3.2894 5.1008 -0.2900 C 0 0 1 0 0 0 -3.5833 5.8770 0.4165 H 0 0 -2.2219 4.2061 0.3475 C 0 0 2 0 0 0 -1.8911 3.4610 -0.3760 H 0 0 -2.8232 3.5031 1.5684 C 0 0 2 0 0 0 -2.0872 2.8222 1.9958 H 0 0 -4.0603 2.7126 1.1345 C 0 0 1 0 0 0 -4.5170 2.2447 2.0066 H 0 0 -4.9995 3.5986 0.5221 O 0 0 -3.6767 1.7034 0.1983 O 0 0 -4.7423 0.8324 -0.1865 C 0 0 -4.2198 -0.2021 -1.1854 C 0 0 2 0 0 0 -3.7508 0.3090 -2.0262 H 0 0 -5.3850 -1.0559 -1.6925 C 0 0 1 0 0 0 -6.0973 -0.4228 -2.2216 H 0 0 -4.8459 -2.1271 -2.6455 C 0 0 1 0 0 0 -4.3951 -1.6496 -3.5155 H 0 0 -3.7896 -2.9609 -1.9138 C 0 0 2 0 0 0 -4.2522 -3.4789 -1.0737 H 0 0 -2.6861 -2.0335 -1.3982 C 0 0 1 0 0 0 -2.1968 -1.5466 -2.2417 H 0 0 -3.2592 -1.0426 -0.5428 O 0 0 -1.7254 -2.7971 -0.6660 O 0 0 -0.5635 -2.1719 -0.3326 C 0 0 -0.2655 -1.9275 0.9742 C 0 0 0.8712 -1.3184 1.3529 O 0 0 1.7968 -0.9009 0.4639 C 0 0 2.9587 -0.2766 0.8907 C 0 0 3.9001 0.1457 -0.0351 C 0 0 3.6931 -0.0495 -1.3963 C 0 0 2.5407 -0.6702 -1.8416 C 0 0 1.5850 -1.0997 -0.9119 C 0 0 0.3451 -1.7646 -1.3436 C 0 0 0.1097 -1.9622 -2.5250 O 0 0 2.3373 -0.8624 -3.1696 O 0 0 5.0352 0.7562 0.3913 O 0 0 5.9662 1.1681 -0.6115 C 0 0 1 0 0 0 5.4620 1.8099 -1.3340 H 0 0 7.1141 1.9404 0.0440 C 0 0 1 0 0 0 6.7135 2.7941 0.5905 H 0 0 7.8546 1.0138 1.0132 C 0 0 1 0 0 0 7.1782 0.7037 1.8098 H 0 0 8.3454 -0.2195 0.2488 C 0 0 2 0 0 0 9.0604 0.0852 -0.5154 H 0 0 7.1500 -0.9083 -0.4146 C 0 0 1 0 0 0 6.4553 -1.2497 0.3529 H 0 0 6.4880 0.0173 -1.2789 O 0 0 7.6392 -2.1072 -1.2296 C 0 0 8.9747 -1.1254 1.1574 O 0 0 8.9724 1.7032 1.5766 O 0 0 8.0182 2.3983 -0.9635 O 0 0 -1.2229 -2.3524 2.0121 C 0 0 -1.7544 -3.6452 1.9885 C 0 0 -2.6481 -4.0379 2.9603 C 0 0 -3.0211 -3.1515 3.9633 C 0 0 -2.4997 -1.8637 3.9874 C 0 0 -1.6014 -1.4639 3.0227 C 0 0 -3.9021 -3.5431 4.9196 O 0 0 -3.2273 -3.9179 -2.8139 O 0 0 -5.9165 -2.9748 -3.0666 O 0 0 -6.0350 -1.6845 -0.5860 O 0 0 -3.1972 4.4776 2.5444 O 0 0 -1.1085 5.0037 0.7553 O 0 0 -2.7616 5.7059 -1.4720 O 0 0 -5.2280 5.6415 -2.1295 H 0 0 -6.4709 4.5381 -1.4923 H 0 0 -5.8898 5.8943 -0.4966 H 0 0 -5.5385 1.4151 -0.6498 H 0 0 -5.1310 0.3224 0.6949 H 0 0 3.1307 -0.1194 1.9453 H 0 0 4.4344 0.2842 -2.1072 H 0 0 2.6809 -1.7027 -3.5026 H 0 0 8.3342 -1.7657 -1.9967 H 0 0 8.1441 -2.8131 -0.5701 H 0 0 6.7879 -2.5968 -1.7025 H 0 0 9.3060 -1.9330 0.7414 H 0 0 8.7343 2.4964 2.0758 H 0 0 7.6146 2.9872 -1.6158 H 0 0 -1.4645 -4.3350 1.2098 H 0 0 -3.0592 -5.0364 2.9430 H 0 0 -2.7958 -1.1766 4.7663 H 0 0 -1.1935 -0.4642 3.0446 H 0 0 -3.4873 -3.9411 5.6972 H 0 0 -2.5465 -4.4784 -2.4171 H 0 0 -5.6452 -3.6818 -3.6680 H 0 0 -6.7819 -2.2457 -0.8356 H 0 0 -3.5905 4.1024 3.3441 H 0 0 -0.3964 4.5006 1.1735 H 0 0 -3.3852 6.2873 -1.9283 H 0 0 1 2 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 67 1 0 6 7 1 0 6 8 1 0 6 66 1 0 8 9 1 0 8 10 1 0 8 65 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 71 1 0 14 72 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 64 1 0 19 20 1 0 19 21 1 0 19 63 1 0 21 22 1 0 21 23 1 0 21 62 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 36 1 0 27 28 2 0 28 29 1 0 28 55 1 0 29 30 1 0 30 35 1 0 30 31 2 0 31 32 1 0 31 73 1 0 32 33 2 0 32 39 1 0 33 34 1 0 33 74 1 0 34 35 2 0 34 38 1 0 35 36 1 0 36 37 2 0 38 75 1 0 39 40 1 0 40 41 1 0 40 50 1 0 40 42 1 0 42 43 1 0 42 44 1 0 42 54 1 0 44 45 1 0 44 46 1 0 44 53 1 0 46 47 1 0 46 48 1 0 46 52 1 0 48 49 1 0 48 50 1 0 48 51 1 0 51 76 1 0 51 77 1 0 51 78 1 0 52 79 1 0 53 80 1 0 54 81 1 0 55 60 1 0 55 56 2 0 56 57 1 0 56 82 1 0 57 58 2 0 57 83 1 0 58 59 1 0 58 61 1 0 59 60 2 0 59 84 1 0 60 85 1 0 61 86 1 0 62 87 1 0 63 88 1 0 64 89 1 0 65 90 1 0 66 91 1 0 67 92 1 0 M END > Phyto_00797 > Robinin $$$$ Phyto_00798 SciTegic07211614013D 58 60 0 0 0 0 999 V2000 -8.4335 -2.1235 0.4085 C 0 0 -7.9806 -2.4291 -0.8624 C 0 0 -6.7144 -2.0487 -1.2569 C 0 0 -5.8903 -1.3538 -0.3709 C 0 0 -6.3511 -1.0533 0.9114 C 0 0 -7.6212 -1.4352 1.2919 C 0 0 -4.5326 -0.9431 -0.7868 C 0 0 -3.7521 -0.2831 0.0572 C 0 0 -2.3679 0.1356 -0.3669 C 0 0 -2.1366 1.4885 0.0311 O 0 0 -0.8454 1.9865 -0.3252 C 0 0 1 0 0 0 -0.6909 1.8625 -1.3971 H 0 0 -0.7536 3.4715 0.0354 C 0 0 1 0 0 0 -0.9481 3.6004 1.1001 H 0 0 0.6522 3.9829 -0.2938 C 0 0 2 0 0 0 0.8286 3.8999 -1.3662 H 0 0 1.6814 3.1365 0.4617 C 0 0 1 0 0 0 1.5361 3.2587 1.5350 H 0 0 1.4955 1.6644 0.0846 C 0 0 2 0 0 0 1.6807 1.5362 -0.9819 H 0 0 0.1585 1.2615 0.3880 O 0 0 2.4805 0.8056 0.8803 C 0 0 2.3882 -0.5523 0.4448 O 0 0 3.2718 -1.4433 1.1285 C 0 0 1 0 0 0 3.1460 -1.3480 2.2070 H 0 0 3.0161 -2.9005 0.6840 C 0 0 1 0 0 0 2.0022 -3.0101 0.2992 H 0 0 4.0501 -3.1373 -0.4395 C 0 0 2 0 0 0 4.7329 -3.9419 -0.1667 H 0 0 4.8082 -1.7951 -0.5408 C 0 0 1 0 0 0 4.3698 -1.1695 -1.3183 H 0 0 4.6414 -1.1784 0.7544 O 0 0 6.2910 -2.0412 -0.8266 C 0 0 6.9506 -0.7903 -1.0318 O 0 0 3.3910 -3.4344 -1.6721 O 0 0 3.2380 -3.8017 1.7706 O 0 0 2.9997 3.5578 0.1060 O 0 0 0.7693 5.3499 0.1056 O 0 0 -1.7184 4.2079 -0.7189 O 0 0 -9.4253 -2.4238 0.7126 H 0 0 -8.6195 -2.9670 -1.5473 H 0 0 -6.3617 -2.2885 -2.2491 H 0 0 -5.7163 -0.5199 1.6035 H 0 0 -7.9805 -1.1999 2.2828 H 0 0 -4.1766 -1.1808 -1.7784 H 0 0 -4.1081 -0.0454 1.0487 H 0 0 -2.2801 0.0556 -1.4504 H 0 0 -1.6310 -0.5134 0.1063 H 0 0 3.4945 1.1710 0.7181 H 0 0 2.2386 0.8641 1.9415 H 0 0 6.7438 -2.5560 0.0208 H 0 0 6.3915 -2.6560 -1.7211 H 0 0 7.8960 -0.8701 -1.2184 H 0 0 2.8509 -4.2361 -1.6460 H 0 0 2.6536 -3.6569 2.5273 H 0 0 3.1858 4.4839 0.3126 H 0 0 0.1416 5.9422 -0.3305 H 0 0 -2.6326 3.9349 -0.5611 H 0 0 1 6 1 0 1 2 2 0 1 40 1 0 2 3 1 0 2 41 1 0 3 4 2 0 3 42 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 43 1 0 6 44 1 0 7 8 2 0 7 45 1 0 8 9 1 0 8 46 1 0 9 10 1 0 9 47 1 0 9 48 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 13 1 0 13 14 1 0 13 15 1 0 13 39 1 0 15 16 1 0 15 17 1 0 15 38 1 0 17 18 1 0 17 19 1 0 17 37 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 22 49 1 0 22 50 1 0 23 24 1 0 24 25 1 0 24 32 1 0 24 26 1 0 26 27 1 0 26 28 1 0 26 36 1 0 28 29 1 0 28 30 1 0 28 35 1 0 30 31 1 0 30 32 1 0 30 33 1 0 33 34 1 0 33 51 1 0 33 52 1 0 34 53 1 0 35 54 1 0 36 55 1 0 37 56 1 0 38 57 1 0 39 58 1 0 M END > Phyto_00798 > Rosarin $$$$ Phyto_00799 SciTegic07211614013D 58 60 0 0 0 0 999 V2000 5.9077 -1.2202 0.6211 C 0 0 5.8297 -2.6472 0.0723 C 0 0 1 0 0 0 6.6378 -3.2445 0.4945 H 0 0 4.4817 -3.2623 0.4607 C 0 0 1 0 0 0 4.4110 -3.3299 1.5463 H 0 0 3.3545 -2.3723 -0.0717 C 0 0 2 0 0 0 3.3955 -2.3449 -1.1606 H 0 0 3.5281 -0.9559 0.4826 C 0 0 1 0 0 0 3.4463 -0.9783 1.5693 H 0 0 4.8139 -0.4548 0.1114 O 0 0 2.5123 -0.1062 -0.0543 O 0 0 2.5146 1.2163 0.4872 C 0 0 1.3920 2.0328 -0.1562 C 0 0 2 0 0 0 1.4996 2.0074 -1.2405 H 0 0 1.4709 3.4819 0.3312 C 0 0 2 0 0 0 1.4041 3.5046 1.4189 H 0 0 0.3087 4.2785 -0.2698 C 0 0 1 0 0 0 0.4021 4.2992 -1.3556 H 0 0 -1.0115 3.6058 0.1183 C 0 0 2 0 0 0 -1.1296 3.6309 1.2016 H 0 0 -0.9946 2.1518 -0.3608 C 0 0 1 0 0 0 -0.9184 2.1280 -1.4479 H 0 0 0.1278 1.4765 0.2105 O 0 0 -2.2000 1.5016 0.0468 O 0 0 -2.3362 0.1675 -0.4466 C 0 0 -3.6358 -0.4186 0.0420 C 0 0 -4.4182 -1.0857 -0.7947 C 0 0 -5.6929 -1.6605 -0.3155 C 0 0 -6.0728 -1.5076 1.0184 C 0 0 -7.2662 -2.0424 1.4583 C 0 0 -8.0807 -2.7376 0.5824 C 0 0 -7.7073 -2.8972 -0.7401 C 0 0 -6.5187 -2.3632 -1.1937 C 0 0 -2.0994 4.2986 -0.4969 O 0 0 0.3319 5.6142 0.2376 O 0 0 2.7106 4.0587 -0.0844 O 0 0 2.0931 -2.8976 0.3467 O 0 0 4.3699 -4.5678 -0.1096 O 0 0 5.9491 -2.6185 -1.3514 O 0 0 5.8573 -1.2461 1.7096 H 0 0 6.8473 -0.7625 0.3115 H 0 0 2.3572 1.1680 1.5647 H 0 0 3.4736 1.6916 0.2811 H 0 0 -2.3307 0.1808 -1.5365 H 0 0 -1.5057 -0.4397 -0.0864 H 0 0 -3.9297 -0.2951 1.0739 H 0 0 -4.1243 -1.2092 -1.8266 H 0 0 -5.4359 -0.9686 1.7041 H 0 0 -7.5632 -1.9215 2.4896 H 0 0 -9.0119 -3.1578 0.9327 H 0 0 -8.3473 -3.4413 -1.4188 H 0 0 -6.2280 -2.4891 -2.2262 H 0 0 -2.9679 3.9229 -0.2978 H 0 0 -0.3820 6.1743 -0.0967 H 0 0 2.8283 4.9782 0.1906 H 0 0 1.3329 -2.3798 0.0484 H 0 0 5.0535 -5.1853 0.1845 H 0 0 6.7806 -2.2405 -1.6689 H 0 0 1 10 1 0 1 2 1 0 1 40 1 0 1 41 1 0 2 3 1 0 2 4 1 0 2 39 1 0 4 5 1 0 4 6 1 0 4 38 1 0 6 7 1 0 6 8 1 0 6 37 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 12 42 1 0 12 43 1 0 13 14 1 0 13 23 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 36 1 0 17 18 1 0 17 19 1 0 17 35 1 0 19 20 1 0 19 21 1 0 19 34 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 25 44 1 0 25 45 1 0 26 27 2 0 26 46 1 0 27 28 1 0 27 47 1 0 28 33 1 0 28 29 2 0 29 30 1 0 29 48 1 0 30 31 2 0 30 49 1 0 31 32 1 0 31 50 1 0 32 33 2 0 32 51 1 0 33 52 1 0 34 53 1 0 35 54 1 0 36 55 1 0 37 56 1 0 38 57 1 0 39 58 1 0 M END > Phyto_00799 > Rosavin $$$$ Phyto_00800 SciTegic07211614013D 41 42 0 0 0 0 999 V2000 -7.1637 -0.2409 -0.6012 C 0 0 -6.9431 0.0904 0.7238 C 0 0 -5.6590 0.3089 1.1788 C 0 0 -4.5816 0.1947 0.2994 C 0 0 -4.8113 -0.1345 -1.0369 C 0 0 -6.0998 -0.3561 -1.4780 C 0 0 -3.2033 0.4274 0.7801 C 0 0 -2.1818 0.3182 -0.0577 C 0 0 -0.7766 0.5555 0.4324 C 0 0 0.0823 -0.4707 -0.0688 O 0 0 1.4453 -0.3387 0.3395 C 0 0 1 0 0 0 1.4953 -0.2836 1.4269 H 0 0 2.2439 -1.5506 -0.1476 C 0 0 1 0 0 0 2.1609 -1.6298 -1.2316 H 0 0 3.7148 -1.3729 0.2414 C 0 0 2 0 0 0 3.8037 -1.3434 1.3274 H 0 0 4.2331 -0.0589 -0.3510 C 0 0 1 0 0 0 4.1902 -0.1080 -1.4391 H 0 0 3.3577 1.0954 0.1439 C 0 0 2 0 0 0 3.4328 1.1695 1.2288 H 0 0 1.9984 0.8524 -0.2242 O 0 0 3.8320 2.4041 -0.4910 C 0 0 3.0909 3.4958 0.0576 O 0 0 5.5834 0.1531 0.0658 O 0 0 4.4805 -2.4642 -0.2731 O 0 0 1.7292 -2.7372 0.4600 O 0 0 -8.1707 -0.4106 -0.9525 H 0 0 -7.7778 0.1785 1.4034 H 0 0 -5.4881 0.5675 2.2133 H 0 0 -3.9821 -0.2197 -1.7236 H 0 0 -6.2786 -0.6154 -2.5111 H 0 0 -3.0285 0.6865 1.8139 H 0 0 -2.3567 0.0591 -1.0915 H 0 0 -0.7644 0.5394 1.5222 H 0 0 -0.4277 1.5259 0.0793 H 0 0 4.8929 2.5447 -0.2841 H 0 0 3.6743 2.3631 -1.5688 H 0 0 3.3394 4.3591 -0.3001 H 0 0 6.1942 -0.5442 -0.2098 H 0 0 4.2017 -3.3299 0.0556 H 0 0 0.8004 -2.9124 0.2559 H 0 0 1 6 1 0 1 2 2 0 1 27 1 0 2 3 1 0 2 28 1 0 3 4 2 0 3 29 1 0 4 5 1 0 4 7 1 0 5 6 2 0 5 30 1 0 6 31 1 0 7 8 2 0 7 32 1 0 8 9 1 0 8 33 1 0 9 10 1 0 9 34 1 0 9 35 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 13 1 0 13 14 1 0 13 15 1 0 13 26 1 0 15 16 1 0 15 17 1 0 15 25 1 0 17 18 1 0 17 19 1 0 17 24 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 22 36 1 0 22 37 1 0 23 38 1 0 24 39 1 0 25 40 1 0 26 41 1 0 M END > Phyto_00800 > Rosin $$$$ Phyto_00801 SciTegic07211614013D 51 54 0 0 0 0 999 V2000 5.0336 -0.8484 1.2376 C 0 0 4.5831 -0.2406 -0.0923 C 0 0 3.0925 -0.0205 -0.0647 C 0 0 2.5799 1.2566 -0.2231 C 0 0 3.4176 2.3122 -0.4063 O 0 0 1.2017 1.4530 -0.1931 C 0 0 0.6870 2.7022 -0.3484 O 0 0 0.3577 0.3731 -0.0053 C 0 0 0.8685 -0.9018 0.1471 C 0 0 -0.0302 -2.0950 0.3410 C 0 0 2 0 0 0 0.2824 -2.6333 1.2358 H 0 0 0.0914 -2.9598 -0.7901 O 0 0 -1.4929 -1.6768 0.4951 C 0 0 2 0 0 0 -2.1594 -2.5384 0.4571 H 0 0 -1.8188 -0.6490 -0.6341 C 0 0 2 0 0 0 -1.3792 -0.9011 -1.5991 H 0 0 -1.1722 0.5841 0.0393 C 0 0 1 0 0 0 -1.5727 0.4101 1.4913 C 0 0 -1.6745 -0.9145 1.7255 O 0 0 -1.7696 1.2950 2.2902 O 0 0 -1.6199 1.8890 -0.5572 C 0 0 -3.1463 1.9980 -0.5660 C 0 0 -3.7169 0.8220 -1.3649 C 0 0 -3.3393 -0.4834 -0.6671 C 0 0 -3.9603 -1.6596 -1.4233 C 0 0 -3.8774 -0.4616 0.7650 C 0 0 2.2413 -1.0929 0.1189 C 0 0 4.9367 -1.1948 -1.2349 C 0 0 4.5283 -1.8019 1.3910 H 0 0 6.1117 -1.0075 1.2176 H 0 0 4.7817 -0.1686 2.0515 H 0 0 5.0884 0.7129 -0.2457 H 0 0 3.6236 2.4945 -1.3334 H 0 0 0.5015 2.9397 -1.2673 H 0 0 0.9930 -3.2687 -0.9539 H 0 0 -1.2064 2.7101 0.0283 H 0 0 -1.2508 1.9595 -1.5803 H 0 0 -3.4433 2.9365 -1.0340 H 0 0 -3.5215 1.9617 0.4568 H 0 0 -3.3017 0.8302 -2.3727 H 0 0 -4.8023 0.9078 -1.4154 H 0 0 -3.7058 -2.5914 -0.9182 H 0 0 -5.0438 -1.5441 -1.4483 H 0 0 -3.5736 -1.6814 -2.4422 H 0 0 -3.5343 0.4423 1.2683 H 0 0 -4.9671 -0.4744 0.7439 H 0 0 -3.5141 -1.3373 1.3030 H 0 0 2.6477 -2.0861 0.2409 H 0 0 4.4314 -2.1483 -1.0815 H 0 0 4.6157 -0.7618 -2.1823 H 0 0 6.0148 -1.3540 -1.2548 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 2 28 1 0 2 32 1 0 3 27 1 0 3 4 2 0 4 5 1 0 4 6 1 0 5 33 1 0 6 7 1 0 6 8 2 0 7 34 1 0 8 17 1 0 8 9 1 0 9 10 1 0 9 27 2 0 10 11 1 0 10 12 1 0 10 13 1 0 12 35 1 0 13 14 1 0 13 19 1 0 13 15 1 0 15 24 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 2 0 21 22 1 0 21 36 1 0 21 37 1 0 22 23 1 0 22 38 1 0 22 39 1 0 23 24 1 0 23 40 1 0 23 41 1 0 24 25 1 0 24 26 1 0 25 42 1 0 25 43 1 0 25 44 1 0 26 45 1 0 26 46 1 0 26 47 1 0 27 48 1 0 28 49 1 0 28 50 1 0 28 51 1 0 M END > Phyto_00801 > Rosmanol $$$$ Phyto_00802 SciTegic07211614013D 42 43 0 0 0 0 999 V2000 -4.3959 -0.6860 0.9013 C 0 0 -4.4091 -2.0109 1.2957 C 0 0 -3.7290 -2.9620 0.5520 C 0 0 -3.0338 -2.5800 -0.5913 C 0 0 -3.0245 -1.2504 -0.9810 C 0 0 -3.7051 -0.3066 -0.2346 C 0 0 -3.6943 1.1390 -0.6602 C 0 0 -2.5080 1.8534 -0.0097 C 0 0 2 0 0 0 -2.5510 1.7189 1.0711 H 0 0 -2.5667 3.3236 -0.3356 C 0 0 -1.7016 3.8274 -1.0122 O 0 0 -3.5800 4.0734 0.1257 O 0 0 -1.2879 1.3029 -0.5100 O 0 0 -0.2230 1.3198 0.3185 C 0 0 -0.3290 1.7897 1.4356 O 0 0 1.0193 0.7901 -0.1128 C 0 0 2.0854 0.8070 0.7168 C 0 0 3.3731 0.2578 0.2697 C 0 0 4.4807 0.2795 1.1256 C 0 0 5.6865 -0.2428 0.7016 C 0 0 5.8021 -0.7801 -0.5800 C 0 0 4.7054 -0.7973 -1.4317 C 0 0 3.4973 -0.2833 -1.0153 C 0 0 6.9910 -1.2877 -0.9967 O 0 0 6.7632 -0.2285 1.5323 O 0 0 -2.3651 -3.5098 -1.3247 O 0 0 -3.7414 -4.2658 0.9384 O 0 0 -4.9301 0.0536 1.4793 H 0 0 -4.9498 -2.3048 2.1832 H 0 0 -2.4854 -0.9513 -1.8677 H 0 0 -3.6036 1.1978 -1.7448 H 0 0 -4.6225 1.6170 -0.3469 H 0 0 -3.5746 5.0113 -0.1096 H 0 0 1.1133 0.3729 -1.1045 H 0 0 1.9914 1.2241 1.7085 H 0 0 4.3911 0.7000 2.1163 H 0 0 4.8001 -1.2146 -2.4233 H 0 0 2.6463 -0.2973 -1.6800 H 0 0 7.5650 -0.6407 -1.4292 H 0 0 7.3047 0.5694 1.4606 H 0 0 -2.8963 -3.9160 -2.0233 H 0 0 -4.4693 -4.7802 0.5634 H 0 0 1 6 1 0 1 2 2 0 1 28 1 0 2 3 1 0 2 29 1 0 3 4 2 0 3 27 1 0 4 5 1 0 4 26 1 0 5 6 2 0 5 30 1 0 6 7 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 10 1 0 8 13 1 0 10 11 2 0 10 12 1 0 12 33 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 34 1 0 17 18 1 0 17 35 1 0 18 23 1 0 18 19 2 0 19 20 1 0 19 36 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 24 1 0 22 23 2 0 22 37 1 0 23 38 1 0 24 39 1 0 25 40 1 0 26 41 1 0 27 42 1 0 M END > Phyto_00802 > Rosmarinic acid $$$$ Phyto_00803 SciTegic07211614013D 29 31 0 0 0 0 999 V2000 4.3068 0.9979 -0.2100 C 0 0 2.9578 0.3357 -0.0964 C 0 0 2.8665 -1.0464 -0.0993 C 0 0 1.6252 -1.6724 0.0043 C 0 0 0.4721 -0.9089 0.1115 C 0 0 0.5607 0.4985 0.1148 C 0 0 1.8120 1.1152 0.0102 C 0 0 1.9066 2.4676 0.0134 O 0 0 -0.6652 1.3069 0.2269 C 0 0 -0.5974 2.4942 0.4804 O 0 0 -1.9806 0.6588 0.0271 C 0 0 -3.1257 1.4246 -0.1590 C 0 0 -4.3479 0.8011 -0.3461 C 0 0 -4.4382 -0.5785 -0.3484 C 0 0 -3.3086 -1.3560 -0.1582 C 0 0 -2.0724 -0.7456 0.0244 C 0 0 -0.8526 -1.5587 0.2214 C 0 0 -0.9373 -2.7451 0.4698 O 0 0 3.9928 -1.7961 -0.2042 O 0 0 4.5418 1.1656 -1.2611 H 0 0 4.2881 1.9529 0.3150 H 0 0 5.0661 0.3540 0.2338 H 0 0 1.5614 -2.7505 0.0009 H 0 0 1.8572 2.8674 -0.8658 H 0 0 -3.0623 2.5027 -0.1579 H 0 0 -5.2371 1.3968 -0.4910 H 0 0 -5.3973 -1.0530 -0.4951 H 0 0 -3.3864 -2.4332 -0.1560 H 0 0 4.2421 -2.0062 -1.1146 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 23 1 0 5 17 1 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 8 24 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 25 1 0 13 14 2 0 13 26 1 0 14 15 1 0 14 27 1 0 15 16 2 0 15 28 1 0 16 17 1 0 17 18 2 0 19 29 1 0 M END > Phyto_00803 > Rubiadin $$$$ Phyto_00804 SciTegic07211614013D 95100 0 0 0 0 999 V2000 0.1646 1.1510 -1.0272 C 0 0 0.2481 2.6634 -0.8426 C 0 0 1 0 0 0 -0.2016 3.3281 -2.1544 C 0 0 -1.6584 2.9710 -2.4357 C 0 0 -2.5577 3.4977 -1.3270 C 0 0 -2.1296 3.0114 0.0560 C 0 0 1 0 0 0 -0.6429 3.1678 0.2890 C 0 0 1 0 0 0 -0.4472 4.2646 0.3683 H 0 0 -0.1914 2.5691 1.6193 C 0 0 1.2179 3.0799 1.9395 C 0 0 2.1880 2.7339 0.8302 C 0 0 2 0 0 0 1.6837 3.0874 -0.5542 C 0 0 1 0 0 0 1.6567 4.2081 -0.5836 H 0 0 2.6650 2.6974 -1.6450 C 0 0 3.3997 1.3884 -1.4039 C 0 0 3.9053 1.2933 0.0402 C 0 0 2 0 0 0 2.6385 1.2645 0.9401 C 0 0 4.5875 2.6005 0.4138 C 0 0 5.8525 2.8955 0.2409 C 0 0 3.5260 3.4959 1.0278 C 0 0 4.7496 0.1596 0.2502 O 0 0 4.1427 -1.0883 -0.0913 C 0 0 1 0 0 0 3.6668 -1.0056 -1.0684 H 0 0 5.2135 -2.1816 -0.1355 C 0 0 1 0 0 0 5.7175 -2.2370 0.8293 H 0 0 4.5469 -3.5260 -0.4428 C 0 0 2 0 0 0 4.0852 -3.4885 -1.4294 H 0 0 3.4744 -3.8052 0.6146 C 0 0 1 0 0 0 3.9433 -3.8934 1.5947 H 0 0 2.4708 -2.6492 0.6299 C 0 0 2 0 0 0 1.9728 -2.5871 -0.3377 H 0 0 3.1604 -1.4249 0.8904 O 0 0 1.4300 -2.8915 1.7248 C 0 0 0.4289 -1.8736 1.6640 O 0 0 2.7961 -5.0222 0.2972 O 0 0 5.5286 -4.5640 -0.4136 O 0 0 6.1657 -1.8763 -1.1563 O 0 0 -2.8680 3.9149 1.0778 C 0 0 -2.6208 1.6078 0.2857 C 0 0 -1.8413 0.7378 0.5943 O 0 0 -3.9252 1.3223 0.1479 O 0 0 -4.3276 -0.0526 0.3849 C 0 0 1 0 0 0 -3.9939 -0.3635 1.3749 H 0 0 -5.8526 -0.1594 0.3031 C 0 0 1 0 0 0 -6.1904 0.1897 -0.6727 H 0 0 -6.2651 -1.6222 0.4943 C 0 0 2 0 0 0 -5.9727 -1.9563 1.4898 H 0 0 -5.5646 -2.4811 -0.5629 C 0 0 1 0 0 0 -5.8966 -2.1789 -1.5562 H 0 0 -4.0507 -2.2846 -0.4476 C 0 0 2 0 0 0 -3.7133 -2.6249 0.5314 H 0 0 -3.7384 -0.8989 -0.6043 O 0 0 -3.3467 -3.0929 -1.5393 C 0 0 -1.9317 -3.0021 -1.3616 O 0 0 -5.8851 -3.8572 -0.3492 O 0 0 -7.6813 -1.7427 0.3465 O 0 0 -6.4432 0.6413 1.3288 O 0 0 -0.8312 0.8825 -1.3801 H 0 0 0.9074 0.8327 -1.7586 H 0 0 0.3578 0.6575 -0.0747 H 0 0 -0.1022 4.4092 -2.0540 H 0 0 0.4237 2.9771 -2.9723 H 0 0 -1.9536 3.4487 -3.3828 H 0 0 -1.7856 1.9000 -2.5592 H 0 0 -3.5873 3.1697 -1.5127 H 0 0 -2.5471 4.5925 -1.3388 H 0 0 -0.8627 2.8803 2.4214 H 0 0 -0.1790 1.4832 1.5751 H 0 0 1.1871 4.1663 2.0608 H 0 0 1.5628 2.6322 2.8739 H 0 0 2.1430 2.6384 -2.6025 H 0 0 3.4104 3.4992 -1.7375 H 0 0 2.7464 0.5432 -1.6187 H 0 0 4.2583 1.3313 -2.0831 H 0 0 2.9233 1.0307 1.9788 H 0 0 1.9119 0.5432 0.6028 H 0 0 6.5011 2.2072 -0.2805 H 0 0 6.2464 3.8270 0.6199 H 0 0 3.4774 4.4494 0.5088 H 0 0 3.7057 3.6360 2.0904 H 0 0 0.9662 -3.8666 1.5758 H 0 0 1.9158 -2.8655 2.7002 H 0 0 -0.2653 -1.9643 2.3311 H 0 0 3.3725 -5.7982 0.2700 H 0 0 6.2397 -4.4511 -1.0590 H 0 0 6.8747 -2.5286 -1.2406 H 0 0 -2.6359 3.5836 2.0899 H 0 0 -2.5439 4.9477 0.9502 H 0 0 -3.9431 3.8483 0.9112 H 0 0 -3.6547 -4.1365 -1.4745 H 0 0 -3.6163 -2.6945 -2.5174 H 0 0 -1.4203 -3.4920 -2.0201 H 0 0 -6.8300 -4.0547 -0.4078 H 0 0 -8.1891 -1.2185 0.9809 H 0 0 -6.2200 1.5805 1.2721 H 0 0 1 2 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 7 1 0 2 12 1 0 2 3 1 0 3 4 1 0 3 61 1 0 3 62 1 0 4 5 1 0 4 63 1 0 4 64 1 0 5 6 1 0 5 65 1 0 5 66 1 0 6 7 1 0 6 38 1 0 6 39 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 67 1 0 9 68 1 0 10 11 1 0 10 69 1 0 10 70 1 0 11 17 1 0 11 20 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 71 1 0 14 72 1 0 15 16 1 0 15 73 1 0 15 74 1 0 16 17 1 0 16 18 1 0 16 21 1 0 17 75 1 0 17 76 1 0 18 19 2 0 18 20 1 0 19 77 1 0 19 78 1 0 20 79 1 0 20 80 1 0 21 22 1 0 22 23 1 0 22 32 1 0 22 24 1 0 24 25 1 0 24 26 1 0 24 37 1 0 26 27 1 0 26 28 1 0 26 36 1 0 28 29 1 0 28 30 1 0 28 35 1 0 30 31 1 0 30 32 1 0 30 33 1 0 33 34 1 0 33 81 1 0 33 82 1 0 34 83 1 0 35 84 1 0 36 85 1 0 37 86 1 0 38 87 1 0 38 88 1 0 38 89 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 42 52 1 0 42 44 1 0 44 45 1 0 44 46 1 0 44 57 1 0 46 47 1 0 46 48 1 0 46 56 1 0 48 49 1 0 48 50 1 0 48 55 1 0 50 51 1 0 50 52 1 0 50 53 1 0 53 54 1 0 53 90 1 0 53 91 1 0 54 92 1 0 55 93 1 0 56 94 1 0 57 95 1 0 M END > Phyto_00804 > Rubusoside $$$$ Phyto_00805 SciTegic07211614013D 73 78 0 0 0 0 999 V2000 7.4796 -2.0043 0.8786 C 0 0 6.5417 -0.7976 0.8068 C 0 0 2 0 0 0 7.0864 0.1041 1.0866 H 0 0 5.3670 -1.0048 1.7677 C 0 0 4.4015 0.1786 1.6382 C 0 0 3.9642 0.3126 0.1829 C 0 0 2 0 0 0 3.0282 1.5247 0.0217 C 0 0 2 0 0 0 2.5358 1.7572 0.9659 H 0 0 1.9941 1.0667 -1.0284 C 0 0 1 0 0 0 1.9597 1.7182 -1.9016 H 0 0 2.4078 -0.4002 -1.3725 C 0 0 1 0 0 0 2.9849 -0.4574 -2.2955 H 0 0 3.1788 -0.8277 -0.2064 O 0 0 1.0946 -1.2172 -1.4353 C 0 0 -0.0235 -0.1979 -1.2515 C 0 0 2 0 0 0 -0.2827 0.2287 -2.2205 H 0 0 0.6266 0.8925 -0.3599 C 0 0 2 0 0 0 -0.2859 2.1064 -0.4150 C 0 0 -1.6208 1.7025 0.2291 C 0 0 -2.2508 0.5060 -0.4784 C 0 0 1 0 0 0 -2.5010 0.8115 -1.4944 H 0 0 -1.2804 -0.6813 -0.5555 C 0 0 1 0 0 0 -1.0429 -1.0405 0.4459 H 0 0 -1.9496 -1.7924 -1.3728 C 0 0 -3.2703 -2.1381 -0.7489 C 0 0 -3.9678 -1.2984 -0.0797 C 0 0 -3.5336 0.1039 0.2294 C 0 0 2 0 0 0 -4.6599 1.0757 -0.1362 C 0 0 1 0 0 0 -4.8154 1.0629 -1.2149 H 0 0 -5.9480 0.6489 0.5702 C 0 0 -6.3721 -0.7362 0.0789 C 0 0 1 0 0 0 -6.4811 -0.7194 -1.0055 H 0 0 -5.3059 -1.7644 0.4692 C 0 0 -7.6197 -1.0927 0.6777 O 0 0 -4.3040 2.3962 0.2784 O 0 0 -3.2962 0.1950 1.7381 C 0 0 0.7913 0.3879 1.0751 C 0 0 3.8072 2.7389 -0.4878 C 0 0 5.0936 0.4495 -0.6731 O 0 0 6.0059 -0.6506 -0.6198 C 0 0 6.9348 -2.9053 0.5968 H 0 0 8.3152 -1.8561 0.1945 H 0 0 7.8571 -2.1110 1.8955 H 0 0 5.7385 -1.0621 2.7908 H 0 0 4.8474 -1.9289 1.5146 H 0 0 4.9027 1.0937 1.9535 H 0 0 3.5276 0.0070 2.2667 H 0 0 1.0696 -1.9541 -0.6325 H 0 0 1.0018 -1.7091 -2.4035 H 0 0 0.1598 2.9311 0.1411 H 0 0 -0.4474 2.4024 -1.4515 H 0 0 -2.3086 2.5467 0.1805 H 0 0 -1.4479 1.4466 1.2744 H 0 0 -2.1088 -1.4472 -2.3944 H 0 0 -1.3086 -2.6739 -1.3821 H 0 0 -3.6653 -3.1323 -0.8967 H 0 0 -6.7370 1.3684 0.3514 H 0 0 -5.7774 0.6153 1.6463 H 0 0 -5.2505 -1.8418 1.5550 H 0 0 -5.5592 -2.7355 0.0438 H 0 0 -7.9501 -1.9614 0.4107 H 0 0 -4.9735 3.0648 0.0793 H 0 0 -4.2105 -0.0748 2.2667 H 0 0 -2.4970 -0.4896 2.0221 H 0 0 -3.0121 1.2141 2.0004 H 0 0 1.5132 -0.4286 1.0926 H 0 0 1.1473 1.2012 1.7076 H 0 0 -0.1692 0.0317 1.4475 H 0 0 3.1155 3.5580 -0.6843 H 0 0 4.5318 3.0480 0.2656 H 0 0 4.3294 2.4757 -1.4077 H 0 0 6.8356 -0.4684 -1.3028 H 0 0 5.4899 -1.5656 -0.9105 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 3 1 0 2 40 1 0 2 4 1 0 4 5 1 0 4 44 1 0 4 45 1 0 5 6 1 0 5 46 1 0 5 47 1 0 6 13 1 0 6 7 1 0 6 39 1 0 7 8 1 0 7 9 1 0 7 38 1 0 9 10 1 0 9 17 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 14 48 1 0 14 49 1 0 15 16 1 0 15 22 1 0 15 17 1 0 17 18 1 0 17 37 1 0 18 19 1 0 18 50 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 27 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 54 1 0 24 55 1 0 25 26 2 0 25 56 1 0 26 33 1 0 26 27 1 0 27 28 1 0 27 36 1 0 28 29 1 0 28 30 1 0 28 35 1 0 30 31 1 0 30 57 1 0 30 58 1 0 31 32 1 0 31 33 1 0 31 34 1 0 33 59 1 0 33 60 1 0 34 61 1 0 35 62 1 0 36 63 1 0 36 64 1 0 36 65 1 0 37 66 1 0 37 67 1 0 37 68 1 0 38 69 1 0 38 70 1 0 38 71 1 0 39 40 1 0 40 72 1 0 40 73 1 0 M END > Phyto_00805 > Ruscogenin $$$$ Phyto_00806 SciTegic07211614013D 35 39 0 0 0 0 999 V2000 -1.2519 -2.1280 0.4590 C 0 0 -0.0073 -2.2673 -0.4324 C 0 0 0.9189 -1.1544 -0.1983 N 0 0 0.4471 0.1370 -0.0743 C 0 0 1.2387 1.1739 0.0315 N 0 0 2.5791 1.0472 0.0589 C 0 0 3.4171 2.1620 0.1587 C 0 0 4.7820 1.9878 0.1942 C 0 0 5.3391 0.7172 0.1329 C 0 0 4.5347 -0.3971 0.0308 C 0 0 3.1506 -0.2445 -0.0112 C 0 0 2.2478 -1.3978 -0.1351 C 0 0 2.6817 -2.5342 -0.1791 O 0 0 -1.0169 0.3131 -0.0610 C 0 0 -1.8391 -0.7618 0.1960 C 0 0 -3.1539 -0.3105 0.1499 C 0 0 -4.3862 -0.9568 0.3333 C 0 0 -5.5176 -0.1928 0.2060 C 0 0 -5.4659 1.1621 -0.0795 C 0 0 -4.2681 1.8302 -0.2655 C 0 0 -3.1002 1.0804 -0.1482 C 0 0 -1.7831 1.4292 -0.2702 N 0 0 -1.9787 -2.8996 0.2048 H 0 0 -0.9688 -2.2147 1.5080 H 0 0 -0.3119 -2.2685 -1.4789 H 0 0 0.4949 -3.2078 -0.2055 H 0 0 2.9954 3.1551 0.2080 H 0 0 5.4277 2.8501 0.2711 H 0 0 6.4123 0.6013 0.1660 H 0 0 4.9745 -1.3824 -0.0165 H 0 0 -4.4411 -2.0112 0.5605 H 0 0 -6.4815 -0.6621 0.3366 H 0 0 -6.3904 1.7140 -0.1636 H 0 0 -4.2402 2.8858 -0.4918 H 0 0 -1.4482 2.3171 -0.4713 H 0 0 1 15 1 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 12 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 6 11 1 0 6 7 2 0 7 8 1 0 7 27 1 0 8 9 2 0 8 28 1 0 9 10 1 0 9 29 1 0 10 11 2 0 10 30 1 0 11 12 1 0 12 13 2 0 14 22 1 0 14 15 2 0 15 16 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 31 1 0 18 19 2 0 18 32 1 0 19 20 1 0 19 33 1 0 20 21 2 0 20 34 1 0 21 22 1 0 22 35 1 0 M END > Phyto_00806 > Rutaecarpine $$$$ Phyto_00807 SciTegic07211614013D 73 77 0 0 0 0 999 V2000 6.5517 -0.1466 0.6918 C 0 0 5.1572 0.2646 0.2152 C 0 0 1 0 0 0 4.4436 0.1416 1.0299 H 0 0 5.1802 1.7303 -0.2265 C 0 0 1 0 0 0 5.9228 1.8630 -1.0132 H 0 0 3.7966 2.1170 -0.7580 C 0 0 2 0 0 0 3.0609 2.0341 0.0420 H 0 0 3.4185 1.1710 -1.9019 C 0 0 2 0 0 0 2.4120 1.4039 -2.2496 H 0 0 3.4636 -0.2730 -1.3956 C 0 0 1 0 0 0 3.2368 -0.9533 -2.2165 H 0 0 4.7684 -0.5579 -0.8871 O 0 0 2.4990 -0.4435 -0.3551 O 0 0 2.3800 -1.7886 0.1125 C 0 0 1.3252 -1.8525 1.2190 C 0 0 2 0 0 0 1.5783 -1.1399 2.0040 H 0 0 1.2858 -3.2659 1.8057 C 0 0 2 0 0 0 1.0734 -3.9842 1.0138 H 0 0 0.1868 -3.3379 2.8703 C 0 0 1 0 0 0 0.4258 -2.6575 3.6876 H 0 0 -1.1485 -2.9334 2.2382 C 0 0 2 0 0 0 -1.4107 -3.6442 1.4545 H 0 0 -1.0150 -1.5328 1.6347 C 0 0 1 0 0 0 -0.7928 -0.8159 2.4252 H 0 0 0.0441 -1.5278 0.6754 O 0 0 -2.2401 -1.1712 0.9940 O 0 0 -2.3654 0.1207 0.5847 C 0 0 -2.4405 0.4161 -0.7433 C 0 0 -2.5707 1.6751 -1.1955 O 0 0 -2.6245 2.7379 -0.3656 C 0 0 -2.7532 4.0235 -0.8681 C 0 0 -2.8062 5.1050 -0.0025 C 0 0 -2.7322 4.9163 1.3732 C 0 0 -2.6040 3.6418 1.8937 C 0 0 -2.5495 2.5441 1.0251 C 0 0 -2.4130 1.1713 1.5373 C 0 0 -2.3431 0.9452 2.7348 O 0 0 -2.5313 3.4557 3.2361 O 0 0 -2.9319 6.3608 -0.5028 O 0 0 -2.3834 -0.6868 -1.7203 C 0 0 -3.1757 -1.8242 -1.5401 C 0 0 -3.1186 -2.8545 -2.4590 C 0 0 -2.2722 -2.7587 -3.5620 C 0 0 -1.4850 -1.6297 -3.7410 C 0 0 -1.5411 -0.5951 -2.8319 C 0 0 -2.2172 -3.7732 -4.4643 O 0 0 -3.8882 -3.9625 -2.2868 O 0 0 -2.1683 -2.9269 3.2392 O 0 0 0.0935 -4.6729 3.3715 O 0 0 2.5483 -3.5712 2.4013 O 0 0 4.3441 1.3284 -2.9791 O 0 0 3.8286 3.4617 -1.2405 O 0 0 5.5123 2.5599 0.8886 O 0 0 6.8483 0.4814 1.5320 H 0 0 6.5351 -1.1901 1.0062 H 0 0 7.2650 -0.0239 -0.1231 H 0 0 3.3401 -2.1227 0.5060 H 0 0 2.0808 -2.4349 -0.7125 H 0 0 -2.8124 4.1826 -1.9347 H 0 0 -2.7753 5.7673 2.0368 H 0 0 -1.6306 3.4752 3.5876 H 0 0 -2.0887 6.7978 -0.6850 H 0 0 -3.8313 -1.8972 -0.6850 H 0 0 -0.8302 -1.5597 -4.5970 H 0 0 -0.9311 0.2843 -2.9762 H 0 0 -2.8501 -3.6885 -5.1904 H 0 0 -4.7597 -3.9045 -2.7017 H 0 0 -3.0425 -2.6790 2.9085 H 0 0 -0.5843 -4.7914 4.0510 H 0 0 2.5934 -4.4519 2.7981 H 0 0 4.1666 0.7550 -3.7373 H 0 0 2.9855 3.7711 -1.5989 H 0 0 6.3776 2.3697 1.2764 H 0 0 1 2 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 53 1 0 6 7 1 0 6 8 1 0 6 52 1 0 8 9 1 0 8 10 1 0 8 51 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 57 1 0 14 58 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 50 1 0 19 20 1 0 19 21 1 0 19 49 1 0 21 22 1 0 21 23 1 0 21 48 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 36 1 0 27 28 2 0 28 29 1 0 28 40 1 0 29 30 1 0 30 35 1 0 30 31 2 0 31 32 1 0 31 59 1 0 32 33 2 0 32 39 1 0 33 34 1 0 33 60 1 0 34 35 2 0 34 38 1 0 35 36 1 0 36 37 2 0 38 61 1 0 39 62 1 0 40 45 1 0 40 41 2 0 41 42 1 0 41 63 1 0 42 43 2 0 42 47 1 0 43 44 1 0 43 46 1 0 44 45 2 0 44 64 1 0 45 65 1 0 46 66 1 0 47 67 1 0 48 68 1 0 49 69 1 0 50 70 1 0 51 71 1 0 52 72 1 0 53 73 1 0 M END > Phyto_00807 > Rutin $$$$ Phyto_00808 SciTegic07211614013D 26 27 0 0 0 0 999 V2000 -1.8323 1.4754 0.8607 C 0 0 -1.8457 -0.0119 0.5019 C 0 0 -2.8139 -0.2478 -0.6591 C 0 0 -0.4388 -0.4497 0.0897 C 0 0 0.4700 -1.0774 1.1689 C 0 0 1.8866 -0.9951 0.5474 C 0 0 1.8669 0.3500 -0.1705 C 0 0 2.8406 1.2216 -0.2609 C 0 0 0.4711 0.4568 -0.7583 C 0 0 -0.1571 -0.7942 -1.3747 C 0 0 -1.1426 1.6434 1.6878 H 0 0 -1.5103 2.0550 -0.0045 H 0 0 -2.8346 1.7873 1.1543 H 0 0 -2.1677 -0.5915 1.3670 H 0 0 -2.8234 -1.3074 -0.9147 H 0 0 -3.8162 0.0641 -0.3654 H 0 0 -2.4919 0.3318 -1.5242 H 0 0 0.4227 -0.5006 2.0926 H 0 0 0.1903 -2.1154 1.3492 H 0 0 2.0446 -1.8082 -0.1612 H 0 0 2.6502 -1.0061 1.3251 H 0 0 2.6920 2.1428 -0.8047 H 0 0 3.7920 1.0190 0.2084 H 0 0 0.1329 1.4383 -1.0906 H 0 0 0.5002 -1.6403 -1.5745 H 0 0 -0.9669 -0.6493 -2.0898 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 4 1 0 2 14 1 0 3 15 1 0 3 16 1 0 3 17 1 0 4 9 1 0 4 10 1 0 4 5 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 2 0 7 9 1 0 8 22 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 25 1 0 10 26 1 0 M END > Phyto_00808 > Sabinene $$$$ Phyto_00809 SciTegic07211614013D 32 33 0 0 0 0 999 V2000 -3.3587 1.6194 0.7759 C 0 0 -2.9731 0.5264 -0.2229 C 0 0 -2.5703 1.1689 -1.5517 C 0 0 -1.7963 -0.2789 0.3317 C 0 0 1 0 0 0 -2.0229 -1.7213 0.7883 C 0 0 -1.1787 -1.4458 -0.4580 C 0 0 2 0 0 0 -1.5634 -1.7332 -1.4365 H 0 0 0.3274 -1.3381 -0.2946 C 0 0 1.2136 -2.2971 -0.4000 C 0 0 0.5809 0.1318 0.0190 C 0 0 1 0 0 0 0.5651 0.7310 -0.8914 H 0 0 -0.6099 0.5005 0.9385 C 0 0 1.8417 0.2982 0.7196 O 0 0 2.9119 0.6262 -0.0212 C 0 0 2.7988 0.7695 -1.2156 O 0 0 4.2544 0.8157 0.6367 C 0 0 -4.1971 2.1932 0.3808 H 0 0 -3.6457 1.1617 1.7226 H 0 0 -2.5082 2.2821 0.9357 H 0 0 -3.8236 -0.1363 -0.3827 H 0 0 -2.2955 0.3902 -2.2632 H 0 0 -3.4087 1.7426 -1.9468 H 0 0 -1.7197 1.8315 -1.3919 H 0 0 -3.0158 -2.1456 0.6391 H 0 0 -1.5007 -2.0522 1.6860 H 0 0 0.8955 -3.3036 -0.6283 H 0 0 2.2623 -2.0812 -0.2584 H 0 0 -0.8002 1.5733 0.9071 H 0 0 -0.4215 0.1758 1.9618 H 0 0 4.5502 -0.1092 1.1316 H 0 0 4.9956 1.0768 -0.1187 H 0 0 4.1883 1.6167 1.3730 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 4 1 0 2 20 1 0 3 21 1 0 3 22 1 0 3 23 1 0 4 6 1 0 4 12 1 0 4 5 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 9 26 1 0 9 27 1 0 10 11 1 0 10 12 1 0 10 13 1 0 12 28 1 0 12 29 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 30 1 0 16 31 1 0 16 32 1 0 M END > Phyto_00809 > Sabinyl acetate $$$$ Phyto_00810 SciTegic07211614013D 72 76 0 0 0 0 999 V2000 -6.1244 0.1417 -0.9562 C 0 0 -7.2976 0.2466 -1.6688 C 0 0 -8.5200 0.0759 -1.0291 C 0 0 -8.5645 -0.2062 0.3315 C 0 0 -7.3970 -0.3189 1.0521 C 0 0 -6.1635 -0.1484 0.4127 C 0 0 -4.9137 -0.2676 1.1772 C 0 0 -3.7255 -0.1027 0.5583 C 0 0 -2.4811 -0.2155 1.3210 C 0 0 -2.5187 -0.3657 2.5302 O 0 0 -1.1886 -0.1478 0.6301 C 0 0 -0.3304 0.9302 0.8657 C 0 0 0.9193 1.0710 0.2496 C 0 0 1.3909 0.1387 -0.6263 C 0 0 0.5270 -1.0598 -0.9511 C 0 0 -0.8163 -1.1750 -0.2648 C 0 0 -1.5521 -2.1176 -0.4797 O 0 0 1.3281 -2.3178 -0.6096 C 0 0 1 0 0 0 0.7080 -3.1991 -0.7731 H 0 0 2.5676 -2.3924 -1.5049 C 0 0 1 0 0 0 3.1677 -1.4922 -1.3720 H 0 0 3.3953 -3.6214 -1.1164 C 0 0 2 0 0 0 2.8128 -4.5250 -1.2961 H 0 0 3.7561 -3.5314 0.3695 C 0 0 1 0 0 0 4.3802 -2.6542 0.5404 H 0 0 2.4706 -3.4128 1.1925 C 0 0 2 0 0 0 1.8656 -4.3086 1.0528 H 0 0 1.7333 -2.2676 0.7599 O 0 0 2.8248 -3.2620 2.6733 C 0 0 1.6271 -3.2683 3.4526 O 0 0 4.4678 -4.7073 0.7602 O 0 0 4.5905 -3.6596 -1.8988 O 0 0 2.1639 -2.4996 -2.8715 O 0 0 0.3012 -1.0638 -2.3621 O 0 0 2.6354 0.4524 -1.0937 O 0 0 2.7357 1.8836 -1.0010 C 0 0 1.9718 2.1297 0.3309 C 0 0 1.6300 3.4948 0.3537 O 0 0 2.8190 4.3016 0.4837 C 0 0 3.8127 4.0473 -0.6453 C 0 0 4.0871 2.5427 -0.8379 C 0 0 4.7565 2.0129 0.3081 O 0 0 3.2828 4.5831 -1.8595 O 0 0 2.4191 5.7783 0.4704 C 0 0 1.5796 6.0547 1.5932 O 0 0 -0.7272 1.8858 1.7320 O 0 0 -9.6741 0.1855 -1.7352 O 0 0 -5.1755 0.2785 -1.4533 H 0 0 -7.2684 0.4660 -2.7259 H 0 0 -9.5167 -0.3376 0.8239 H 0 0 -7.4326 -0.5388 2.1089 H 0 0 -4.9461 -0.4871 2.2342 H 0 0 -3.6931 0.1168 -0.4987 H 0 0 3.4626 -4.0909 2.9805 H 0 0 3.3531 -2.3209 2.8265 H 0 0 1.7761 -3.1763 4.4036 H 0 0 4.7285 -4.7181 1.6914 H 0 0 5.1637 -4.4139 -1.7047 H 0 0 2.9002 -2.5513 -3.4963 H 0 0 -0.1463 -0.2722 -2.6911 H 0 0 2.1964 2.3473 -1.8270 H 0 0 2.6345 1.9165 1.1696 H 0 0 3.2989 4.0738 1.4355 H 0 0 4.7503 4.5526 -0.4138 H 0 0 4.6915 2.3836 -1.7309 H 0 0 5.6299 2.3968 0.4658 H 0 0 3.0835 5.5284 -1.8183 H 0 0 3.3144 6.3977 0.5250 H 0 0 1.8794 6.0003 -0.4502 H 0 0 1.2871 6.9747 1.6487 H 0 0 -1.5688 1.6957 2.1688 H 0 0 -10.0356 1.0820 -1.7614 H 0 0 1 6 1 0 1 2 2 0 1 48 1 0 2 3 1 0 2 49 1 0 3 4 2 0 3 47 1 0 4 5 1 0 4 50 1 0 5 6 2 0 5 51 1 0 6 7 1 0 7 8 2 0 7 52 1 0 8 9 1 0 8 53 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 46 1 0 13 37 1 0 13 14 2 0 14 15 1 0 14 35 1 0 15 16 1 0 15 18 1 0 15 34 1 0 16 17 2 0 18 19 1 0 18 28 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 33 1 0 22 23 1 0 22 24 1 0 22 32 1 0 24 25 1 0 24 26 1 0 24 31 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 29 54 1 0 29 55 1 0 30 56 1 0 31 57 1 0 32 58 1 0 33 59 1 0 34 60 1 0 35 36 1 0 36 41 1 0 36 37 1 0 36 61 1 0 37 38 1 0 37 62 1 0 38 39 1 0 39 40 1 0 39 44 1 0 39 63 1 0 40 41 1 0 40 43 1 0 40 64 1 0 41 42 1 0 41 65 1 0 42 66 1 0 43 67 1 0 44 45 1 0 44 68 1 0 44 69 1 0 45 70 1 0 46 71 1 0 47 72 1 0 M END > Phyto_00810 > Safflor yellow A $$$$ Phyto_00811 SciTegic07211614013D 35 37 0 0 0 0 999 V2000 5.6002 2.1468 -0.1183 C 0 0 4.1974 2.4126 -0.1772 O 0 0 3.3640 1.3460 -0.0848 C 0 0 3.8939 0.0700 0.0598 C 0 0 3.0517 -1.0240 0.1516 C 0 0 1.6623 -0.8335 0.0953 C 0 0 0.7462 -1.9763 0.1775 C 0 0 1.1417 -3.1196 0.0786 O 0 0 -0.7220 -1.6556 0.3932 C 0 0 -1.0503 -0.4287 -0.4700 C 0 0 2 0 0 0 -0.8799 -0.6661 -1.5201 H 0 0 -0.2096 0.6587 -0.0849 O 0 0 1.1291 0.4617 -0.0428 C 0 0 1.9893 1.5412 -0.1353 C 0 0 -2.4935 -0.0441 -0.2691 C 0 0 -2.8509 0.7636 0.7946 C 0 0 -4.1724 1.1221 0.9777 C 0 0 -5.1428 0.6618 0.0996 C 0 0 -4.7824 -0.1531 -0.9637 C 0 0 -3.4588 -0.5042 -1.1457 C 0 0 -6.4442 1.0090 0.2804 O 0 0 3.5649 -2.2712 0.2943 O 0 0 6.1513 3.0833 -0.2034 H 0 0 5.8399 1.6692 0.8318 H 0 0 5.8794 1.4850 -0.9382 H 0 0 4.9643 -0.0682 0.1009 H 0 0 -0.9020 -1.4290 1.4441 H 0 0 -1.3360 -2.5017 0.0845 H 0 0 1.5911 2.5389 -0.2467 H 0 0 -2.0958 1.1178 1.4807 H 0 0 -4.4505 1.7567 1.8062 H 0 0 -5.5360 -0.5125 -1.6489 H 0 0 -3.1776 -1.1383 -1.9735 H 0 0 -6.9409 0.3956 0.8392 H 0 0 3.7368 -2.7239 -0.5427 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 14 1 0 3 4 2 0 4 5 1 0 4 26 1 0 5 6 2 0 5 22 1 0 6 13 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 27 1 0 9 28 1 0 10 11 1 0 10 12 1 0 10 15 1 0 12 13 1 0 13 14 2 0 14 29 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 30 1 0 17 18 2 0 17 31 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 32 1 0 20 33 1 0 21 34 1 0 22 35 1 0 M END > Phyto_00811 > Sakuranetin $$$$ Phyto_00812 SciTegic07211614013D 38 39 0 0 0 0 999 V2000 -3.8916 1.8068 0.7854 C 0 0 -2.5884 2.1011 1.1406 C 0 0 -1.5748 1.2061 0.8565 C 0 0 -1.8657 0.0117 0.2139 C 0 0 -3.1752 -0.2832 -0.1377 C 0 0 -4.1841 0.6170 0.1442 C 0 0 -3.4956 -1.5824 -0.8308 C 0 0 -4.8992 -1.6503 -1.0904 O 0 0 -0.8706 -0.8705 -0.0662 O 0 0 0.4524 -0.5032 0.3297 C 0 0 1 0 0 0 0.4628 -0.2751 1.3955 H 0 0 1.4106 -1.6631 0.0465 C 0 0 1 0 0 0 1.3704 -1.9185 -1.0124 H 0 0 2.8354 -1.2402 0.4171 C 0 0 2 0 0 0 2.8877 -1.0325 1.4858 H 0 0 3.2024 0.0224 -0.3688 C 0 0 1 0 0 0 3.1991 -0.1980 -1.4362 H 0 0 2.1750 1.1171 -0.0693 C 0 0 2 0 0 0 2.2080 1.3663 0.9914 H 0 0 0.8684 0.6478 -0.4080 O 0 0 2.5003 2.3624 -0.8966 C 0 0 1.6123 3.4212 -0.5329 O 0 0 4.5025 0.4677 0.0229 O 0 0 3.7481 -2.2897 0.0888 O 0 0 1.0307 -2.7979 0.8275 O 0 0 -4.6825 2.5075 1.0086 H 0 0 -2.3624 3.0311 1.6409 H 0 0 -0.5570 1.4361 1.1348 H 0 0 -5.2030 0.3894 -0.1323 H 0 0 -2.9490 -1.6364 -1.7723 H 0 0 -3.2034 -2.4164 -0.1927 H 0 0 -5.1780 -2.4619 -1.5361 H 0 0 3.5286 2.6682 -0.7039 H 0 0 2.3810 2.1360 -1.9561 H 0 0 1.7612 4.2438 -1.0190 H 0 0 5.2045 -0.1776 -0.1385 H 0 0 3.5744 -3.1209 0.5514 H 0 0 0.1358 -3.1173 0.6478 H 0 0 1 6 1 0 1 2 2 0 1 26 1 0 2 3 1 0 2 27 1 0 3 4 2 0 3 28 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 6 29 1 0 7 8 1 0 7 30 1 0 7 31 1 0 8 32 1 0 9 10 1 0 10 11 1 0 10 20 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 25 1 0 14 15 1 0 14 16 1 0 14 24 1 0 16 17 1 0 16 18 1 0 16 23 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 21 33 1 0 21 34 1 0 22 35 1 0 23 36 1 0 24 37 1 0 25 38 1 0 M END > Phyto_00812 > Salicin $$$$ Phyto_00813 SciTegic07211614013D 15 15 0 0 0 0 999 V2000 -1.3152 -1.6733 -0.0143 C 0 0 -2.2255 -0.6285 -0.0022 C 0 0 -1.7876 0.6811 0.0185 C 0 0 -0.4296 0.9605 0.0175 C 0 0 0.4973 -0.0950 0.0057 C 0 0 0.0380 -1.4172 -0.0103 C 0 0 1.9379 0.1867 0.0106 C 0 0 2.7347 -0.7278 0.0004 O 0 0 0.0016 2.2460 0.0335 O 0 0 -1.6687 -2.6937 -0.0266 H 0 0 -3.2846 -0.8398 -0.0051 H 0 0 -2.5043 1.4890 0.0317 H 0 0 0.7434 -2.2349 -0.0191 H 0 0 2.2884 1.2082 0.0233 H 0 0 0.1276 2.6296 -0.8452 H 0 0 1 6 1 0 1 2 2 0 1 10 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 6 13 1 0 7 8 2 0 7 14 1 0 9 15 1 0 M END > Phyto_00813 > Salicylaldehyde $$$$ Phyto_00814 SciTegic07211614013D 16 16 0 0 0 0 999 V2000 -1.8977 -1.4954 -0.0109 C 0 0 -2.6123 -0.3088 0.0008 C 0 0 -1.9525 0.9043 0.0183 C 0 0 -0.5664 0.9418 0.0145 C 0 0 0.1609 -0.2571 0.0032 C 0 0 -0.5198 -1.4773 -0.0095 C 0 0 1.6347 -0.2303 0.0052 C 0 0 2.2229 0.8329 0.0166 O 0 0 2.3296 -1.3847 -0.0057 O 0 0 0.0830 2.1326 0.0273 O 0 0 -2.4229 -2.4390 -0.0207 H 0 0 -3.6921 -0.3325 0.0000 H 0 0 -2.5169 1.8250 0.0315 H 0 0 0.0332 -2.4050 -0.0179 H 0 0 3.2942 -1.3165 -0.0039 H 0 0 0.2724 2.4868 -0.8523 H 0 0 1 6 1 0 1 2 2 0 1 11 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 9 1 0 9 15 1 0 10 16 1 0 M END > Phyto_00814 > Salicylic acid $$$$ Phyto_00815 SciTegic07211614013D 41 42 0 0 0 0 999 V2000 -3.8796 -0.3267 1.1492 C 0 0 -5.0753 -0.9166 0.7875 C 0 0 -5.7755 -0.4443 -0.3131 C 0 0 -5.2728 0.6198 -1.0477 C 0 0 -4.0767 1.2063 -0.6819 C 0 0 -3.3807 0.7336 0.4154 C 0 0 -2.0759 1.3750 0.8119 C 0 0 -0.9224 0.6690 0.0963 C 0 0 0.3148 1.2772 0.4723 O 0 0 1.4623 0.6893 -0.1438 C 0 0 1 0 0 0 1.3370 0.6958 -1.2266 H 0 0 2.7107 1.4925 0.2305 C 0 0 1 0 0 0 2.8140 1.5207 1.3152 H 0 0 3.9432 0.8216 -0.3837 C 0 0 2 0 0 0 3.8633 0.8379 -1.4706 H 0 0 4.0174 -0.6289 0.1031 C 0 0 1 0 0 0 4.1470 -0.6438 1.1852 H 0 0 2.7185 -1.3500 -0.2666 C 0 0 2 0 0 0 2.6099 -1.3702 -1.3509 H 0 0 1.6098 -0.6575 0.3107 O 0 0 2.7600 -2.7827 0.2688 C 0 0 1.6003 -3.4905 -0.1741 O 0 0 5.1227 -1.2868 -0.5194 O 0 0 5.1217 1.5221 0.0196 O 0 0 2.5906 2.8242 -0.2736 O 0 0 -6.9491 -1.0265 -0.6742 O 0 0 -3.3339 -0.6943 2.0056 H 0 0 -5.4647 -1.7447 1.3612 H 0 0 -5.8159 0.9891 -1.9050 H 0 0 -3.6851 2.0349 -1.2532 H 0 0 -2.0882 2.4279 0.5302 H 0 0 -1.9416 1.2889 1.8901 H 0 0 -0.9101 -0.3839 0.3780 H 0 0 -1.0567 0.7551 -0.9820 H 0 0 3.6546 -3.2833 -0.1017 H 0 0 2.7796 -2.7630 1.3584 H 0 0 1.5599 -4.4080 0.1286 H 0 0 5.9798 -0.8821 -0.3280 H 0 0 5.1420 2.4488 -0.2557 H 0 0 1.8270 3.3077 0.0704 H 0 0 -7.7281 -0.6328 -0.2579 H 0 0 1 6 1 0 1 2 2 0 1 27 1 0 2 3 1 0 2 28 1 0 3 4 2 0 3 26 1 0 4 5 1 0 4 29 1 0 5 6 2 0 5 30 1 0 6 7 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 10 11 1 0 10 20 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 25 1 0 14 15 1 0 14 16 1 0 14 24 1 0 16 17 1 0 16 18 1 0 16 23 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 21 35 1 0 21 36 1 0 22 37 1 0 23 38 1 0 24 39 1 0 25 40 1 0 26 41 1 0 M END > Phyto_00815 > Salidroside $$$$ Phyto_00816 SciTegic07211614013D 58 60 0 0 0 0 999 V2000 3.5819 -0.5824 -3.9323 O 0 0 4.0105 -1.4020 -3.1547 C 0 0 4.5581 -2.5389 -3.6120 O 0 0 3.9302 -1.1476 -1.6715 C 0 0 2 0 0 0 3.4159 -1.9781 -1.1878 H 0 0 3.2085 0.0627 -1.4342 O 0 0 1.8716 -0.0409 -1.2813 C 0 0 1.0944 1.1181 -1.0433 C 0 0 -0.2468 1.0142 -0.8900 C 0 0 -1.0512 2.2137 -0.6437 C 0 0 -2.4528 2.1098 -0.4828 C 0 0 -3.1120 0.7996 -0.5614 C 0 0 -3.9642 0.4158 0.4072 C 0 0 -4.6248 -0.8975 0.3284 C 0 0 -5.5111 -1.2979 1.3332 C 0 0 -6.1287 -2.5316 1.2536 C 0 0 -6.9956 -2.9218 2.2260 O 0 0 -5.8678 -3.3734 0.1742 C 0 0 -6.4765 -4.5864 0.0982 O 0 0 -4.9887 -2.9767 -0.8235 C 0 0 -4.3685 -1.7477 -0.7518 C 0 0 -3.2052 3.2641 -0.2426 C 0 0 -4.5520 3.1781 -0.0810 O 0 0 -2.5724 4.4996 -0.1700 C 0 0 -3.3040 5.6202 0.0634 O 0 0 -1.1946 4.5952 -0.3343 C 0 0 -0.4384 3.4694 -0.5719 C 0 0 1.3343 -1.1306 -1.3480 O 0 0 5.3431 -1.0197 -1.0988 C 0 0 5.2674 -0.8882 0.4006 C 0 0 5.1742 0.3638 0.9793 C 0 0 5.0996 0.4862 2.3575 C 0 0 5.0028 1.7169 2.9281 O 0 0 5.1289 -0.6526 3.1566 C 0 0 5.0612 -0.5373 4.5100 O 0 0 5.2277 -1.9042 2.5704 C 0 0 5.2969 -2.0196 1.1946 C 0 0 4.5873 -2.6573 -4.5713 H 0 0 1.5713 2.0853 -0.9841 H 0 0 -0.7237 0.0470 -0.9492 H 0 0 -2.9129 0.1442 -1.3964 H 0 0 -4.1633 1.0712 1.2422 H 0 0 -5.7128 -0.6444 2.1691 H 0 0 -6.5790 -3.4018 2.9548 H 0 0 -7.3226 -4.5733 -0.3698 H 0 0 -4.7897 -3.6326 -1.6581 H 0 0 -3.6850 -1.4413 -1.5299 H 0 0 -4.8305 3.0447 0.8354 H 0 0 -3.4042 5.8364 1.0005 H 0 0 -0.7141 5.5606 -0.2754 H 0 0 0.6308 3.5553 -0.6984 H 0 0 5.9215 -1.9067 -1.3569 H 0 0 5.8261 -0.1366 -1.5170 H 0 0 5.1555 1.2463 0.3569 H 0 0 5.8558 2.1236 3.1332 H 0 0 5.9227 -0.4531 4.9411 H 0 0 5.2510 -2.7896 3.1884 H 0 0 5.3739 -2.9957 0.7389 H 0 0 1 2 2 0 2 3 1 0 2 4 1 0 3 38 1 0 4 5 1 0 4 6 1 0 4 29 1 0 6 7 1 0 7 8 1 0 7 28 2 0 8 9 2 0 8 39 1 0 9 10 1 0 9 40 1 0 10 27 1 0 10 11 2 0 11 12 1 0 11 22 1 0 12 13 2 0 12 41 1 0 13 14 1 0 13 42 1 0 14 21 1 0 14 15 2 0 15 16 1 0 15 43 1 0 16 17 1 0 16 18 2 0 17 44 1 0 18 19 1 0 18 20 1 0 19 45 1 0 20 21 2 0 20 46 1 0 21 47 1 0 22 23 1 0 22 24 2 0 23 48 1 0 24 25 1 0 24 26 1 0 25 49 1 0 26 27 2 0 26 50 1 0 27 51 1 0 29 30 1 0 29 52 1 0 29 53 1 0 30 37 1 0 30 31 2 0 31 32 1 0 31 54 1 0 32 33 1 0 32 34 2 0 33 55 1 0 34 35 1 0 34 36 1 0 35 56 1 0 36 37 2 0 36 57 1 0 37 58 1 0 M END > Phyto_00816 > Salvianolic acid A $$$$ Phyto_00817 SciTegic07211614013D 82 86 0 0 0 0 999 V2000 5.3736 0.9908 1.5168 C 0 0 5.7887 -0.3181 1.3561 C 0 0 6.4077 -0.7090 0.1797 C 0 0 6.6050 0.2170 -0.8402 C 0 0 6.1814 1.5259 -0.6748 C 0 0 5.5645 1.9094 0.5014 C 0 0 5.1045 3.3333 0.6795 C 0 0 3.6653 3.4708 0.1788 C 0 0 2 0 0 0 3.6039 3.1199 -0.8513 H 0 0 3.2473 4.9173 0.2425 C 0 0 2.3621 5.2579 0.9911 O 0 0 3.8583 5.8272 -0.5323 O 0 0 2.7980 2.6877 1.0014 O 0 0 1.6922 2.1811 0.4172 C 0 0 1.4714 2.3991 -0.7590 O 0 0 0.7875 1.3946 1.1743 C 0 0 -0.3196 0.8874 0.5895 C 0 0 -1.2573 0.0722 1.3743 C 0 0 -2.4017 -0.4535 0.7728 C 0 0 -2.9470 -0.3520 -0.6383 C 0 0 2 0 0 0 -2.9161 0.6776 -0.9948 H 0 0 -4.4069 -0.8291 -0.4518 C 0 0 1 0 0 0 -4.7376 -1.4077 -1.3143 H 0 0 -4.3209 -1.6577 0.7202 O 0 0 -3.2853 -1.2321 1.4969 C 0 0 -3.0270 -1.4679 2.8527 C 0 0 -1.8924 -0.9452 3.4545 C 0 0 -1.0058 -0.1807 2.7289 C 0 0 -3.8916 -2.2191 3.5826 O 0 0 -5.3251 0.3416 -0.2123 C 0 0 -6.0830 0.8475 -1.2519 C 0 0 -6.9321 1.9203 -1.0321 C 0 0 -7.0109 2.4933 0.2336 C 0 0 -6.2442 1.9849 1.2698 C 0 0 -5.4034 0.9109 1.0451 C 0 0 -7.8389 3.5496 0.4531 O 0 0 -7.6829 2.4154 -2.0522 O 0 0 -2.1963 -1.2654 -1.5728 C 0 0 -2.7793 -2.1555 -2.1454 O 0 0 -0.8801 -1.0902 -1.7691 O 0 0 -0.2220 -2.0071 -2.6827 C 0 0 2 0 0 0 -0.7306 -2.9708 -2.6593 H 0 0 1.2368 -2.1899 -2.2590 C 0 0 1.2879 -2.8638 -0.9120 C 0 0 1.2955 -2.1011 0.2409 C 0 0 1.3376 -2.7193 1.4803 C 0 0 1.3826 -4.1078 1.5606 C 0 0 1.3801 -4.8662 0.4010 C 0 0 1.3330 -4.2433 -0.8322 C 0 0 1.4293 -4.7190 2.7746 O 0 0 1.3399 -1.9706 2.6156 O 0 0 -0.2726 -1.4462 -4.0805 C 0 0 -0.7270 -0.3433 -4.2728 O 0 0 0.1872 -2.1718 -5.1119 O 0 0 7.2116 -0.1620 -1.9968 O 0 0 6.8221 -1.9947 0.0223 O 0 0 4.8955 1.2954 2.4361 H 0 0 5.6348 -1.0347 2.1493 H 0 0 6.3336 2.2466 -1.4646 H 0 0 5.7527 3.9986 0.1091 H 0 0 5.1489 3.6001 1.7354 H 0 0 3.5557 6.7425 -0.4566 H 0 0 0.9835 1.2010 2.2186 H 0 0 -0.5156 1.0810 -0.4548 H 0 0 -1.7024 -1.1393 4.4998 H 0 0 -0.1218 0.2212 3.2015 H 0 0 -4.5924 -1.7082 4.0102 H 0 0 -6.0164 0.4040 -2.2344 H 0 0 -6.3033 2.4280 2.2530 H 0 0 -4.8061 0.5158 1.8536 H 0 0 -7.4250 4.4110 0.3059 H 0 0 -7.2468 3.1145 -2.5582 H 0 0 1.7540 -2.8068 -2.9938 H 0 0 1.7218 -1.2157 -2.1965 H 0 0 1.2643 -1.0235 0.1758 H 0 0 1.4145 -5.9440 0.4605 H 0 0 1.3311 -4.8355 -1.7354 H 0 0 2.3255 -4.8681 3.1056 H 0 0 2.2233 -1.7266 2.9241 H 0 0 0.1338 -1.7699 -5.9898 H 0 0 8.1733 -0.0606 -1.9881 H 0 0 7.7278 -2.1554 0.3205 H 0 0 1 6 1 0 1 2 2 0 1 57 1 0 2 3 1 0 2 58 1 0 3 4 2 0 3 56 1 0 4 5 1 0 4 55 1 0 5 6 2 0 5 59 1 0 6 7 1 0 7 8 1 0 7 60 1 0 7 61 1 0 8 9 1 0 8 10 1 0 8 13 1 0 10 11 2 0 10 12 1 0 12 62 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 63 1 0 17 18 1 0 17 64 1 0 18 28 1 0 18 19 2 0 19 25 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 38 1 0 22 23 1 0 22 24 1 0 22 30 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 27 65 1 0 28 66 1 0 29 67 1 0 30 35 1 0 30 31 2 0 31 32 1 0 31 68 1 0 32 33 2 0 32 37 1 0 33 34 1 0 33 36 1 0 34 35 2 0 34 69 1 0 35 70 1 0 36 71 1 0 37 72 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 52 1 0 43 44 1 0 43 73 1 0 43 74 1 0 44 49 1 0 44 45 2 0 45 46 1 0 45 75 1 0 46 47 2 0 46 51 1 0 47 48 1 0 47 50 1 0 48 49 2 0 48 76 1 0 49 77 1 0 50 78 1 0 51 79 1 0 52 53 2 0 52 54 1 0 54 80 1 0 55 81 1 0 56 82 1 0 M END > Phyto_00817 > Salvianolic acid B $$$$ Phyto_00818 SciTegic07211614013D 39 44 0 0 0 0 999 V2000 0.4915 2.3851 0.9889 C 0 0 -0.2676 1.2595 0.4373 N 0 3 0.3213 0.0896 0.1899 C 0 0 -0.4792 -1.0790 0.1782 C 0 0 -1.9259 -0.9256 0.0271 C 0 0 -2.7879 -2.0042 -0.1596 C 0 0 -4.1279 -1.7881 -0.3238 C 0 0 -4.6505 -0.4979 -0.3153 C 0 0 -3.8192 0.5967 -0.1300 C 0 0 -2.4460 0.3947 0.0661 C 0 0 -1.5588 1.4557 0.3156 C 0 0 -4.5997 1.7081 -0.1851 O 0 0 -5.9406 1.2965 0.1112 C 0 0 -5.9187 -0.0190 -0.4549 O 0 0 0.1152 -2.3411 0.3327 C 0 0 1.4589 -2.4835 0.3777 C 0 0 2.3116 -1.3745 0.1976 C 0 0 3.7048 -1.5390 0.2381 C 0 0 4.5263 -0.4850 -0.0767 C 0 0 3.9746 0.7575 -0.4252 C 0 0 2.6090 0.9400 -0.4368 C 0 0 1.7584 -0.0861 -0.0203 C 0 0 5.0170 1.5856 -0.7148 O 0 0 6.1746 1.0438 -0.0641 C 0 0 5.8798 -0.3551 -0.1487 O 0 0 0.4465 2.3551 2.0775 H 0 0 1.5303 2.3157 0.6662 H 0 0 0.0624 3.3218 0.6332 H 0 0 -2.3998 -3.0122 -0.1839 H 0 0 -4.7921 -2.6281 -0.4660 H 0 0 -1.9449 2.4608 0.4059 H 0 0 -6.6682 1.9300 -0.3962 H 0 0 -6.1160 1.2674 1.1852 H 0 0 -0.5105 -3.2168 0.4076 H 0 0 1.8855 -3.4585 0.5585 H 0 0 4.1301 -2.4905 0.5215 H 0 0 2.2237 1.8972 -0.7558 H 0 0 7.0849 1.2945 -0.6071 H 0 0 6.2341 1.3681 0.9749 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 11 1 0 2 3 2 0 3 22 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 10 1 0 5 6 1 0 6 7 2 0 6 29 1 0 7 8 1 0 7 30 1 0 8 14 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 11 31 1 0 12 13 1 0 13 14 1 0 13 32 1 0 13 33 1 0 15 16 2 0 15 34 1 0 16 17 1 0 16 35 1 0 17 22 1 0 17 18 2 0 18 19 1 0 18 36 1 0 19 25 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 21 37 1 0 23 24 1 0 24 25 1 0 24 38 1 0 24 39 1 0 M CHG 1 2 1 M END > Phyto_00818 > Sanguinarine $$$$ Phyto_00819 SciTegic07211614013D 36 38 0 0 0 0 999 V2000 -3.6799 0.5401 1.4998 C 0 0 -2.8700 0.5109 0.2021 C 0 0 1 0 0 0 -3.2970 1.1904 -0.5354 H 0 0 -1.4065 0.8559 0.4709 C 0 0 2 0 0 0 -1.1217 0.5494 1.4774 H 0 0 -0.9265 2.2625 0.1926 C 0 0 0.5471 2.3277 0.5167 C 0 0 1.3682 1.3254 -0.2890 C 0 0 1 0 0 0 2.7906 1.3169 0.1531 C 0 0 3.4699 0.2223 0.4553 C 0 0 2.8167 -1.0952 0.3729 C 0 0 3.4396 -2.1150 0.6028 O 0 0 1.3927 -1.1485 0.0053 C 0 0 0.7266 -0.0401 -0.2725 C 0 0 -0.7342 -0.0660 -0.5943 C 0 0 1 0 0 0 -0.9006 0.3383 -1.5928 H 0 0 -1.4782 -1.2885 -0.4310 O 0 0 -2.7916 -0.9108 -0.3543 C 0 0 -3.7352 -1.5910 -0.6810 O 0 0 0.6824 -2.4769 -0.0392 C 0 0 1.3557 1.8065 -1.7414 C 0 0 -3.6278 1.5367 1.9382 H 0 0 -4.7193 0.2915 1.2851 H 0 0 -3.2697 -0.1870 2.2006 H 0 0 -1.0687 2.5007 -0.8614 H 0 0 -1.4783 2.9712 0.8102 H 0 0 0.6719 2.1169 1.5788 H 0 0 0.9125 3.3337 0.3104 H 0 0 3.3007 2.2657 0.2317 H 0 0 4.5027 0.2949 0.7626 H 0 0 1.3797 -3.2708 0.2282 H 0 0 -0.1475 -2.4690 0.6673 H 0 0 0.3014 -2.6517 -1.0454 H 0 0 1.9462 1.1259 -2.3547 H 0 0 1.7825 2.8079 -1.7960 H 0 0 0.3294 1.8284 -2.1080 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 18 1 0 2 4 1 0 4 5 1 0 4 15 1 0 4 6 1 0 6 7 1 0 6 25 1 0 6 26 1 0 7 8 1 0 7 27 1 0 7 28 1 0 8 14 1 0 8 9 1 0 8 21 1 0 9 10 2 0 9 29 1 0 10 11 1 0 10 30 1 0 11 12 2 0 11 13 1 0 13 14 2 0 13 20 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 20 31 1 0 20 32 1 0 20 33 1 0 21 34 1 0 21 35 1 0 21 36 1 0 M END > Phyto_00819 > a-Santonin $$$$ Phyto_00820 SciTegic07211614013D 72 76 0 0 0 0 999 V2000 -5.7913 2.8652 -0.1457 C 0 0 -7.1613 2.7436 -0.2173 C 0 0 -7.7433 1.4894 -0.3569 C 0 0 -6.9462 0.3533 -0.4297 C 0 0 -5.5752 0.4662 -0.3643 C 0 0 -4.9856 1.7257 -0.2243 C 0 0 -3.5176 1.8516 -0.1538 C 0 0 -2.9730 3.0911 -0.0232 C 0 0 -1.5664 3.2319 0.0405 C 0 0 -1.0436 4.3285 0.1574 O 0 0 -0.7579 2.0036 -0.0410 C 0 0 0.6405 2.0490 0.0124 C 0 0 1.3636 0.8728 -0.0671 C 0 0 0.7048 -0.3443 -0.2000 C 0 0 -0.6797 -0.3964 -0.2539 C 0 0 -1.4215 0.7716 -0.1753 C 0 0 -2.7701 0.7388 -0.2266 O 0 0 1.4242 -1.4930 -0.2772 O 0 0 0.6891 -2.7110 -0.4124 C 0 0 1 0 0 0 0.0266 -2.6418 -1.2752 H 0 0 1.6628 -3.8759 -0.6084 C 0 0 1 0 0 0 2.3519 -3.9205 0.2350 H 0 0 0.8710 -5.1845 -0.6921 C 0 0 2 0 0 0 0.2176 -5.1601 -1.5642 H 0 0 0.0268 -5.3396 0.5766 C 0 0 1 0 0 0 0.6828 -5.4138 1.4439 H 0 0 -0.8838 -4.1181 0.7268 C 0 0 2 0 0 0 -1.5671 -4.0677 -0.1209 H 0 0 -0.0861 -2.9332 0.7674 O 0 0 -1.6872 -4.2370 2.0234 C 0 0 -2.6200 -3.1576 2.1065 O 0 0 -0.7713 -6.5209 0.4776 O 0 0 1.7761 -6.2846 -0.8036 O 0 0 2.3997 -3.6840 -1.8176 O 0 0 2.8690 0.9106 -0.0102 C 0 0 1 0 0 0 3.2508 -0.0924 0.1805 H 0 0 3.4178 1.4205 -1.3452 C 0 0 1 0 0 0 3.0044 2.4068 -1.5561 H 0 0 4.9444 1.5134 -1.2588 C 0 0 2 0 0 0 5.3614 0.5194 -1.0974 H 0 0 5.3242 2.4247 -0.0877 C 0 0 1 0 0 0 4.9493 3.4313 -0.2730 H 0 0 4.7017 1.8757 1.1987 C 0 0 2 0 0 0 5.1077 0.8854 1.4051 H 0 0 3.2844 1.7862 1.0400 O 0 0 5.0266 2.8131 2.3635 C 0 0 4.5451 2.2432 3.5822 O 0 0 6.7463 2.4609 0.0475 O 0 0 5.4615 2.0571 -2.4749 O 0 0 3.0526 0.5152 -2.3888 O 0 0 1.2815 3.2381 0.1421 O 0 0 -9.0944 1.3736 -0.4218 O 0 0 -5.3400 3.8399 -0.0327 H 0 0 -7.7845 3.6240 -0.1611 H 0 0 -7.4026 -0.6196 -0.5382 H 0 0 -4.9565 -0.4173 -0.4206 H 0 0 -3.6096 3.9618 0.0312 H 0 0 -1.1804 -1.3478 -0.3569 H 0 0 -2.2262 -5.1844 2.0313 H 0 0 -1.0091 -4.1977 2.8759 H 0 0 -3.1649 -3.1693 2.9053 H 0 0 -0.2587 -7.3344 0.3752 H 0 0 2.3469 -6.2469 -1.5832 H 0 0 2.9219 -2.8703 -1.8350 H 0 0 6.1058 2.9514 2.4285 H 0 0 4.5460 3.7775 2.1986 H 0 0 4.7167 2.7849 4.3646 H 0 0 7.2071 2.7991 -0.7325 H 0 0 6.4241 2.1494 -2.4865 H 0 0 3.3681 0.7767 -3.2647 H 0 0 1.4989 3.6616 -0.6996 H 0 0 -9.5211 1.2589 0.4383 H 0 0 1 6 1 0 1 2 2 0 1 53 1 0 2 3 1 0 2 54 1 0 3 4 2 0 3 52 1 0 4 5 1 0 4 55 1 0 5 6 2 0 5 56 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 57 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 51 1 0 13 14 2 0 13 35 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 58 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 29 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 34 1 0 23 24 1 0 23 25 1 0 23 33 1 0 25 26 1 0 25 27 1 0 25 32 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 1 0 30 59 1 0 30 60 1 0 31 61 1 0 32 62 1 0 33 63 1 0 34 64 1 0 35 36 1 0 35 45 1 0 35 37 1 0 37 38 1 0 37 39 1 0 37 50 1 0 39 40 1 0 39 41 1 0 39 49 1 0 41 42 1 0 41 43 1 0 41 48 1 0 43 44 1 0 43 45 1 0 43 46 1 0 46 47 1 0 46 65 1 0 46 66 1 0 47 67 1 0 48 68 1 0 49 69 1 0 50 70 1 0 51 71 1 0 52 72 1 0 M END > Phyto_00820 > Saponarin $$$$ Phyto_00821 SciTegic07211614013D 74 79 0 0 0 0 999 V2000 -7.1261 0.3781 -0.5200 C 0 0 -6.3105 -0.9153 -0.4689 C 0 0 1 0 0 0 -6.9764 -1.7709 -0.5811 H 0 0 -5.2796 -0.9158 -1.6011 C 0 0 -4.3331 0.2725 -1.4023 C 0 0 -3.6975 0.1771 -0.0167 C 0 0 2 0 0 0 -2.7640 1.3669 0.2293 C 0 0 2 0 0 0 -2.3897 1.7612 -0.7155 H 0 0 -1.6179 0.7733 1.0560 C 0 0 1 0 0 0 -1.4519 1.2807 2.0064 H 0 0 -2.0003 -0.7061 1.2103 C 0 0 1 0 0 0 -2.5107 -0.9095 2.1517 H 0 0 -2.8193 -0.9579 0.0560 O 0 0 -0.7004 -1.4998 1.0687 C 0 0 0.3954 -0.4472 0.8763 C 0 0 2 0 0 0 0.7593 -0.1109 1.8472 H 0 0 -0.3573 0.6936 0.1835 C 0 0 2 0 0 0 0.5548 1.9211 0.2031 C 0 0 1.7905 1.5896 -0.6367 C 0 0 2.5168 0.3735 -0.0636 C 0 0 1 0 0 0 2.8665 0.5896 0.9460 H 0 0 1.5780 -0.8338 -0.0118 C 0 0 1 0 0 0 1.2258 -1.0736 -1.0151 H 0 0 2.3248 -2.0312 0.5792 C 0 0 3.5341 -2.3626 -0.2975 C 0 0 4.4714 -1.1539 -0.3505 C 0 0 1 0 0 0 5.3342 -1.3890 -0.9737 H 0 0 3.7231 0.0421 -0.9434 C 0 0 2 0 0 0 4.6607 1.2506 -0.9976 C 0 0 5.1259 1.5961 0.4185 C 0 0 5.8712 0.4011 1.0161 C 0 0 1 0 0 0 6.2014 0.6467 2.0254 H 0 0 4.9382 -0.8104 1.0657 C 0 0 7.0071 0.0943 0.2050 O 0 0 3.2467 -0.3018 -2.3560 C 0 0 -0.7180 0.3129 -1.2539 C 0 0 -3.4852 2.4609 1.0192 C 0 0 -4.6905 0.1038 1.0045 O 0 0 -5.5804 -1.0074 0.8732 C 0 0 -6.4588 1.2330 -0.4107 H 0 0 -7.6456 0.4426 -1.4762 H 0 0 -7.8551 0.3803 0.2903 H 0 0 -4.7103 -1.8451 -1.5775 H 0 0 -5.7891 -0.8231 -2.5602 H 0 0 -4.8945 1.2033 -1.4827 H 0 0 -3.5534 0.2490 -2.1636 H 0 0 -0.7508 -2.1562 0.2000 H 0 0 -0.5120 -2.0810 1.9714 H 0 0 0.0337 2.7767 -0.2263 H 0 0 0.8525 2.1449 1.2275 H 0 0 1.4832 1.3980 -1.6647 H 0 0 2.4729 2.4394 -0.6193 H 0 0 2.6624 -1.7875 1.5866 H 0 0 1.6576 -2.8923 0.6182 H 0 0 3.1968 -2.6053 -1.3052 H 0 0 4.0655 -3.2163 0.1233 H 0 0 5.5257 1.0123 -1.6165 H 0 0 4.1315 2.1026 -1.4245 H 0 0 4.2605 1.8314 1.0380 H 0 0 5.7918 2.4583 0.3820 H 0 0 4.0732 -0.5775 1.6868 H 0 0 5.4707 -1.6619 1.4892 H 0 0 7.6430 0.8188 0.1286 H 0 0 2.7135 0.5505 -2.7773 H 0 0 4.1071 -0.5378 -2.9822 H 0 0 2.5800 -1.1632 -2.3150 H 0 0 -1.3537 -0.5725 -1.2466 H 0 0 -1.2505 1.1387 -1.7257 H 0 0 0.1933 0.1013 -1.8132 H 0 0 -2.7804 3.2544 1.2676 H 0 0 -4.2955 2.8703 0.4160 H 0 0 -3.8936 2.0373 1.9367 H 0 0 -5.0114 -1.9362 0.9148 H 0 0 -6.3074 -0.9894 1.6852 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 2 39 1 0 2 4 1 0 4 5 1 0 4 43 1 0 4 44 1 0 5 6 1 0 5 45 1 0 5 46 1 0 6 13 1 0 6 7 1 0 6 38 1 0 7 8 1 0 7 9 1 0 7 37 1 0 9 10 1 0 9 17 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 14 47 1 0 14 48 1 0 15 16 1 0 15 22 1 0 15 17 1 0 17 18 1 0 17 36 1 0 18 19 1 0 18 49 1 0 18 50 1 0 19 20 1 0 19 51 1 0 19 52 1 0 20 21 1 0 20 28 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 53 1 0 24 54 1 0 25 26 1 0 25 55 1 0 25 56 1 0 26 27 1 0 26 33 1 0 26 28 1 0 28 29 1 0 28 35 1 0 29 30 1 0 29 57 1 0 29 58 1 0 30 31 1 0 30 59 1 0 30 60 1 0 31 32 1 0 31 33 1 0 31 34 1 0 33 61 1 0 33 62 1 0 34 63 1 0 35 64 1 0 35 65 1 0 35 66 1 0 36 67 1 0 36 68 1 0 36 69 1 0 37 70 1 0 37 71 1 0 37 72 1 0 38 39 1 0 39 73 1 0 39 74 1 0 M END > Phyto_00821 > Sarsasapogenin $$$$ Phyto_00822 SciTegic07211614013D 52 54 0 0 0 0 999 V2000 -4.6274 -3.6469 0.1803 C 0 0 -3.8972 -2.4583 -0.1299 O 0 0 -3.0069 -2.0291 0.7886 C 0 0 -2.8554 -2.6485 1.8249 O 0 0 -2.2448 -0.8615 0.5441 C 0 0 -1.3720 -0.4773 1.4785 C 0 0 -0.6061 0.6188 1.3038 O 0 0 -0.2863 0.9398 -0.0789 C 0 0 2 0 0 0 0.2913 1.8635 -0.1145 H 0 0 -1.5827 1.1165 -0.8613 C 0 0 1 0 0 0 -1.3595 1.3302 -1.9066 H 0 0 -2.4641 -0.1392 -0.7480 C 0 0 2 0 0 0 -2.3213 -0.8043 -1.5996 H 0 0 -3.8826 0.4955 -0.7245 C 0 0 1 0 0 0 -4.5392 -0.0643 -0.0585 H 0 0 -3.6661 1.8955 -0.1973 C 0 0 -2.4066 2.2354 -0.2716 C 0 0 -1.8515 3.5643 0.1722 C 0 0 -2.9115 4.3782 0.6782 O 0 0 -4.4314 0.5388 -2.0432 O 0 0 0.4769 -0.1236 -0.6522 O 0 0 1.7622 -0.3045 -0.0545 C 0 0 1 0 0 0 1.6470 -0.4416 1.0207 H 0 0 2.4363 -1.5397 -0.6573 C 0 0 1 0 0 0 2.5141 -1.4213 -1.7380 H 0 0 3.8367 -1.6923 -0.0557 C 0 0 2 0 0 0 3.7558 -1.8623 1.0179 H 0 0 4.6341 -0.4103 -0.3146 C 0 0 1 0 0 0 4.7573 -0.2685 -1.3883 H 0 0 3.8751 0.7814 0.2750 C 0 0 2 0 0 0 3.7877 0.6585 1.3545 H 0 0 2.5704 0.8472 -0.3043 O 0 0 4.6356 2.0731 -0.0317 C 0 0 3.9904 3.1710 0.6166 O 0 0 5.9176 -0.5128 0.3051 O 0 0 4.5013 -2.8001 -0.6664 O 0 0 1.6593 -2.7013 -0.3589 O 0 0 -5.2008 -3.4930 1.0944 H 0 0 -5.3065 -3.8805 -0.6397 H 0 0 -3.9317 -4.4739 0.3226 H 0 0 -1.2776 -1.0530 2.3873 H 0 0 -4.4489 2.5307 0.1902 H 0 0 -1.1101 3.4052 0.9552 H 0 0 -1.3830 4.0638 -0.6758 H 0 0 -2.6265 5.2506 0.9828 H 0 0 -5.2948 0.9712 -2.0960 H 0 0 5.6595 1.9870 0.3322 H 0 0 4.6456 2.2419 -1.1085 H 0 0 4.4196 4.0243 0.4656 H 0 0 6.4524 -1.2510 -0.0177 H 0 0 4.0469 -3.6454 -0.5478 H 0 0 0.7573 -2.6710 -0.7062 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 12 1 0 5 6 2 0 6 7 1 0 6 41 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 21 1 0 10 11 1 0 10 17 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 20 1 0 16 17 2 0 16 42 1 0 17 18 1 0 18 19 1 0 18 43 1 0 18 44 1 0 19 45 1 0 20 46 1 0 21 22 1 0 22 23 1 0 22 32 1 0 22 24 1 0 24 25 1 0 24 26 1 0 24 37 1 0 26 27 1 0 26 28 1 0 26 36 1 0 28 29 1 0 28 30 1 0 28 35 1 0 30 31 1 0 30 32 1 0 30 33 1 0 33 34 1 0 33 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 37 52 1 0 M END > Phyto_00822 > Scandoside methyl ester $$$$ Phyto_00823 SciTegic07211614013D 68 72 0 0 0 0 999 V2000 1.6012 -3.8687 -2.0711 C 0 0 1.6368 -4.8312 -0.8811 C 0 0 1 0 0 0 2.2656 -5.6878 -1.1242 H 0 0 2.2124 -4.1031 0.3374 C 0 0 1 0 0 0 3.2408 -3.8056 0.1323 H 0 0 1.3660 -2.8585 0.6216 C 0 0 2 0 0 0 0.3494 -3.1584 0.8759 H 0 0 1.3408 -1.9722 -0.6264 C 0 0 1 0 0 0 2.3528 -1.6386 -0.8558 H 0 0 0.8238 -2.7194 -1.7294 O 0 0 0.4616 -0.7744 -0.3746 C 0 0 -0.9173 -0.9160 -0.3700 C 0 0 -1.7417 0.1801 -0.1391 C 0 0 -1.1909 1.4275 0.0888 C 0 0 0.2016 1.5777 0.0856 C 0 0 1.0324 0.4673 -0.1420 C 0 0 2.3733 0.6233 -0.1478 O 0 0 2.9577 1.8125 0.0681 C 0 0 2.2436 2.9460 0.3034 C 0 0 0.8299 2.8881 0.3244 C 0 0 0.1575 3.8853 0.5319 O 0 0 4.4305 1.8928 0.0501 C 0 0 5.0683 3.1176 0.2663 C 0 0 6.4437 3.1871 0.2538 C 0 0 7.1971 2.0438 0.0158 C 0 0 6.5670 0.8250 -0.2053 C 0 0 5.1921 0.7454 -0.1889 C 0 0 8.5526 2.1176 -0.0004 O 0 0 -1.9936 2.4985 0.3134 O 0 0 -3.2388 0.0076 -0.1378 C 0 0 1 0 0 0 -3.4946 -0.9514 -0.5881 H 0 0 -3.7562 0.0496 1.3024 C 0 0 1 0 0 0 -3.4655 0.9920 1.7666 H 0 0 -5.2836 -0.0658 1.2915 C 0 0 2 0 0 0 -5.5735 -1.0294 0.8726 H 0 0 -5.8637 1.0618 0.4322 C 0 0 1 0 0 0 -5.6155 2.0246 0.8789 H 0 0 -5.2648 0.9807 -0.9743 C 0 0 2 0 0 0 -5.5474 0.0345 -1.4357 H 0 0 -3.8407 1.0631 -0.8900 O 0 0 -5.7939 2.1396 -1.8217 C 0 0 -5.3278 1.9989 -3.1652 O 0 0 -7.2837 0.9215 0.3555 O 0 0 -5.7809 0.0441 2.6267 O 0 0 -3.2003 -1.0397 2.0415 O 0 0 -1.4684 -2.1365 -0.5926 O 0 0 1.9363 -2.1318 1.7119 O 0 0 2.1814 -4.9715 1.4719 O 0 0 0.3116 -5.2791 -0.5894 O 0 0 2.6167 -3.5600 -2.3194 H 0 0 1.1529 -4.3686 -2.9297 H 0 0 2.7520 3.8837 0.4726 H 0 0 4.4835 4.0074 0.4472 H 0 0 6.9375 4.1322 0.4251 H 0 0 7.1562 -0.0610 -0.3899 H 0 0 4.7032 -0.2022 -0.3601 H 0 0 8.9259 2.3064 -0.8722 H 0 0 -2.2065 2.6418 1.2457 H 0 0 -6.8838 2.1287 -1.8122 H 0 0 -5.4363 3.0835 -1.4101 H 0 0 -5.6254 2.7006 -3.7603 H 0 0 -7.7295 0.9585 1.2128 H 0 0 -6.7433 -0.0204 2.6945 H 0 0 -3.4859 -1.0751 2.9647 H 0 0 -1.6080 -2.6573 0.2101 H 0 0 1.9836 -2.6337 2.5371 H 0 0 2.6921 -5.7848 1.3587 H 0 0 -0.1151 -5.7475 -1.3199 H 0 0 1 10 1 0 1 2 1 0 1 50 1 0 1 51 1 0 2 3 1 0 2 4 1 0 2 49 1 0 4 5 1 0 4 6 1 0 4 48 1 0 6 7 1 0 6 8 1 0 6 47 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 46 1 0 13 14 2 0 13 30 1 0 14 15 1 0 14 29 1 0 15 20 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 19 52 1 0 20 21 2 0 22 27 1 0 22 23 2 0 23 24 1 0 23 53 1 0 24 25 2 0 24 54 1 0 25 26 1 0 25 28 1 0 26 27 2 0 26 55 1 0 27 56 1 0 28 57 1 0 29 58 1 0 30 31 1 0 30 40 1 0 30 32 1 0 32 33 1 0 32 34 1 0 32 45 1 0 34 35 1 0 34 36 1 0 34 44 1 0 36 37 1 0 36 38 1 0 36 43 1 0 38 39 1 0 38 40 1 0 38 41 1 0 41 42 1 0 41 59 1 0 41 60 1 0 42 61 1 0 43 62 1 0 44 63 1 0 45 64 1 0 46 65 1 0 47 66 1 0 48 67 1 0 49 68 1 0 M END > Phyto_00823 > Schaftoside $$$$ Phyto_00824 SciTegic07211614013D 63 65 0 0 0 0 999 V2000 1.2472 -3.5378 -1.6907 C 0 0 0.0351 -2.9235 -0.9876 C 0 0 -0.1090 -1.4350 -1.4068 C 0 0 -1.3206 -0.7740 -0.7438 C 0 0 -2.6243 -1.0558 -0.8286 C 0 0 -3.5409 -0.1749 -0.2412 C 0 0 -3.0837 0.9641 0.4131 C 0 0 -1.7220 1.2376 0.5212 C 0 0 -0.8120 0.3598 -0.0338 C 0 0 0.6571 0.4409 0.0295 C 0 0 1.4582 1.4495 -0.4687 C 0 0 2.8429 1.3169 -0.3905 C 0 0 3.4284 0.1911 0.1788 C 0 0 2.6203 -0.8231 0.7067 C 0 0 1.2913 -0.6801 0.6470 C 0 0 0.1641 -1.5692 1.1729 C 0 0 0.2370 -3.0038 0.5865 C 0 0 -0.8669 -3.8662 1.2019 C 0 0 1.5138 -3.5759 0.8772 O 0 0 4.7827 0.0755 0.2223 O 0 0 5.3139 -1.1079 0.8218 C 0 0 3.6373 2.3072 -0.8808 O 0 0 4.0056 3.3508 0.0231 C 0 0 0.9029 2.5576 -1.0278 O 0 0 0.6681 2.5250 -2.4370 C 0 0 -1.2940 2.3561 1.1652 O 0 0 -1.0662 2.2476 2.5718 C 0 0 -3.9835 1.8280 0.9576 O 0 0 -4.4480 2.8916 0.1240 C 0 0 -4.8744 -0.4327 -0.3099 O 0 0 -5.2709 -1.6209 -0.9976 C 0 0 1.3511 -4.5807 -1.3910 H 0 0 2.1462 -2.9883 -1.4117 H 0 0 1.1077 -3.4823 -2.7703 H 0 0 -0.8649 -3.4709 -1.2680 H 0 0 0.7928 -0.8955 -1.1174 H 0 0 -0.2223 -1.3801 -2.4895 H 0 0 -2.9640 -1.9447 -1.3393 H 0 0 3.0606 -1.7025 1.1532 H 0 0 -0.7938 -1.1241 0.9037 H 0 0 0.2359 -1.6258 2.2591 H 0 0 -0.8220 -4.8699 0.7792 H 0 0 -0.7266 -3.9200 2.2815 H 0 0 -1.8385 -3.4230 0.9834 H 0 0 1.7034 -3.6549 1.8221 H 0 0 6.4030 -1.0732 0.7914 H 0 0 4.9812 -1.1711 1.8578 H 0 0 4.9628 -1.9820 0.2734 H 0 0 3.1065 3.8022 0.4426 H 0 0 4.6137 2.9370 0.8275 H 0 0 4.5776 4.1094 -0.5113 H 0 0 0.2954 3.4951 -2.7658 H 0 0 1.5998 2.2990 -2.9555 H 0 0 -0.0702 1.7561 -2.6647 H 0 0 -1.9737 1.8934 3.0607 H 0 0 -0.2556 1.5423 2.7552 H 0 0 -0.7953 3.2245 2.9723 H 0 0 -5.2062 3.4659 0.6564 H 0 0 -3.6127 3.5431 -0.1330 H 0 0 -4.8793 2.4773 -0.7873 H 0 0 -4.9280 -1.5740 -2.0312 H 0 0 -4.8296 -2.4888 -0.5074 H 0 0 -6.3574 -1.7063 -0.9787 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 17 1 0 2 3 1 0 2 35 1 0 3 4 1 0 3 36 1 0 3 37 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 38 1 0 6 7 2 0 6 30 1 0 7 8 1 0 7 28 1 0 8 9 2 0 8 26 1 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 24 1 0 12 13 2 0 12 22 1 0 13 14 1 0 13 20 1 0 14 15 2 0 14 39 1 0 15 16 1 0 16 17 1 0 16 40 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 18 43 1 0 18 44 1 0 19 45 1 0 20 21 1 0 21 46 1 0 21 47 1 0 21 48 1 0 22 23 1 0 23 49 1 0 23 50 1 0 23 51 1 0 24 25 1 0 25 52 1 0 25 53 1 0 25 54 1 0 26 27 1 0 27 55 1 0 27 56 1 0 27 57 1 0 28 29 1 0 29 58 1 0 29 59 1 0 29 60 1 0 30 31 1 0 31 61 1 0 31 62 1 0 31 63 1 0 M END > Phyto_00824 > Schisandrol A $$$$ Phyto_00825 SciTegic07211614013D 58 61 0 0 0 0 999 V2000 0.3011 4.4024 -1.4446 C 0 0 0.5192 3.1832 -0.5464 C 0 0 2 0 0 0 1.4509 3.3068 0.0058 H 0 0 0.6121 1.9293 -1.4147 C 0 0 1.5458 0.9284 -0.7640 C 0 0 2.9092 1.0779 -0.8525 C 0 0 3.7487 0.1014 -0.3304 C 0 0 3.2068 -1.0243 0.2827 C 0 0 1.8307 -1.1638 0.3933 C 0 0 0.9848 -0.1736 -0.1209 C 0 0 -0.4770 -0.3028 0.0267 C 0 0 -1.1391 -1.4076 -0.5238 C 0 0 -2.5190 -1.5060 -0.4229 C 0 0 -3.2466 -0.5130 0.2233 C 0 0 -2.5887 0.5756 0.7824 C 0 0 -1.2192 0.6694 0.6924 C 0 0 -0.4830 1.8344 1.3213 C 0 0 -0.6396 3.0738 0.4422 C 0 0 2 0 0 0 -1.9561 2.9798 -0.3318 C 0 0 -0.6633 4.2383 1.2700 O 0 0 -4.6006 -0.6073 0.3085 O 0 0 -5.2831 0.4493 0.9867 C 0 0 -3.1632 -2.5784 -0.9589 O 0 0 -3.3121 -3.7291 -0.1248 C 0 0 -0.4308 -2.3810 -1.1560 O 0 0 -0.2983 -2.2696 -2.5744 C 0 0 1.3044 -2.2611 0.9998 O 0 0 1.1851 -2.2209 2.4233 C 0 0 4.2304 -1.8335 0.6896 O 0 0 5.4021 -0.9966 0.6936 C 0 0 5.1099 0.0047 -0.2988 O 0 0 -0.6240 4.2782 -2.0075 H 0 0 0.2342 5.2997 -0.8293 H 0 0 1.1376 4.4981 -2.1368 H 0 0 0.9961 2.1971 -2.3991 H 0 0 -0.3785 1.4867 -1.5196 H 0 0 3.3275 1.9532 -1.3270 H 0 0 -3.1516 1.3468 1.2871 H 0 0 -0.8979 2.0353 2.3090 H 0 0 0.5744 1.5873 1.4153 H 0 0 -2.7874 2.9228 0.3710 H 0 0 -2.0717 3.8626 -0.9606 H 0 0 -1.9470 2.0870 -0.9570 H 0 0 -1.3854 4.2490 1.9132 H 0 0 -4.9284 0.5095 2.0156 H 0 0 -5.0867 1.3935 0.4788 H 0 0 -6.3549 0.2508 0.9829 H 0 0 -2.3333 -4.0464 0.2348 H 0 0 -3.9487 -3.4821 0.7248 H 0 0 -3.7680 -4.5366 -0.6977 H 0 0 0.2809 -1.3785 -2.8164 H 0 0 0.2123 -3.1511 -2.9620 H 0 0 -1.2871 -2.1941 -3.0269 H 0 0 0.8273 -3.1848 2.7852 H 0 0 2.1588 -2.0061 2.8636 H 0 0 0.4781 -1.4412 2.7068 H 0 0 5.5413 -0.5370 1.6722 H 0 0 6.2841 -1.5710 0.4102 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 2 18 1 0 2 4 1 0 4 5 1 0 4 35 1 0 4 36 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 37 1 0 7 31 1 0 7 8 2 0 8 9 1 0 8 29 1 0 9 10 2 0 9 27 1 0 10 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 25 1 0 13 14 2 0 13 23 1 0 14 15 1 0 14 21 1 0 15 16 2 0 15 38 1 0 16 17 1 0 17 18 1 0 17 39 1 0 17 40 1 0 18 19 1 0 18 20 1 0 19 41 1 0 19 42 1 0 19 43 1 0 20 44 1 0 21 22 1 0 22 45 1 0 22 46 1 0 22 47 1 0 23 24 1 0 24 48 1 0 24 49 1 0 24 50 1 0 25 26 1 0 26 51 1 0 26 52 1 0 26 53 1 0 27 28 1 0 28 54 1 0 28 55 1 0 28 56 1 0 29 30 1 0 30 31 1 0 30 57 1 0 30 58 1 0 M END > Phyto_00825 > Schisandrol B $$$$ Phyto_00826 SciTegic07211614013D 71 75 0 0 0 0 999 V2000 0.5805 4.0440 -2.4090 C 0 0 0.2347 2.8957 -1.4589 C 0 0 1 0 0 0 -0.8116 2.9773 -1.1645 H 0 0 0.4528 1.5650 -2.1777 C 0 0 -0.5454 0.5446 -1.6701 C 0 0 -1.8561 0.5771 -2.0846 C 0 0 -2.7501 -0.3859 -1.6336 C 0 0 -2.3173 -1.3819 -0.7633 C 0 0 -0.9974 -1.4087 -0.3360 C 0 0 -0.0995 -0.4310 -0.7808 C 0 0 1.2851 -0.4166 -0.2726 C 0 0 2.1276 -1.5095 -0.5121 C 0 0 3.4473 -1.4702 -0.0868 C 0 0 3.9316 -0.3577 0.5919 C 0 0 3.0901 0.7178 0.8489 C 0 0 1.7825 0.6822 0.4251 C 0 0 0.8376 1.8254 0.7340 C 0 0 1 0 0 0 0.9875 2.1524 1.7629 H 0 0 1.1154 2.9896 -0.2156 C 0 0 2 0 0 0 0.8287 4.3078 0.5063 C 0 0 2.4887 2.9580 -0.6094 O 0 0 -0.5336 1.3792 0.5633 O 0 0 -1.1759 0.9420 1.6637 C 0 0 -0.5759 0.8333 2.7143 O 0 0 -2.6101 0.5949 1.5929 C 0 0 -3.3413 0.8680 0.4352 C 0 0 -4.6790 0.5364 0.3739 C 0 0 -5.2987 -0.0554 1.4602 C 0 0 -4.5814 -0.3236 2.6126 C 0 0 -3.2418 -0.0025 2.6854 C 0 0 5.2286 -0.3197 0.9989 O 0 0 5.6590 0.8573 1.6855 C 0 0 4.2696 -2.5271 -0.3300 O 0 0 4.3148 -3.5554 0.6612 C 0 0 1.6544 -2.6044 -1.1650 O 0 0 1.7773 -2.6142 -2.5887 C 0 0 -0.5764 -2.3839 0.5129 O 0 0 -0.6664 -2.1091 1.9123 C 0 0 -3.3739 -2.2008 -0.4784 O 0 0 -4.3524 -1.9351 -1.5006 C 0 0 -4.0769 -0.5768 -1.8913 O 0 0 1.6292 3.9735 -2.6977 H 0 0 -0.0462 3.9809 -3.2985 H 0 0 0.4050 4.9958 -1.9076 H 0 0 0.3157 1.7049 -3.2500 H 0 0 1.4650 1.2096 -1.9844 H 0 0 -2.1901 1.3504 -2.7605 H 0 0 3.4626 1.5805 1.3813 H 0 0 1.4717 4.3894 1.3827 H 0 0 1.0257 5.1414 -0.1677 H 0 0 -0.2154 4.3316 0.8183 H 0 0 3.1109 3.0328 0.1270 H 0 0 -2.8599 1.3340 -0.4118 H 0 0 -5.2447 0.7430 -0.5226 H 0 0 -6.3473 -0.3089 1.4086 H 0 0 -5.0713 -0.7857 3.4569 H 0 0 -2.6829 -0.2130 3.5852 H 0 0 5.5301 1.7238 1.0370 H 0 0 5.0644 0.9885 2.5896 H 0 0 6.7107 0.7575 1.9536 H 0 0 3.3197 -3.9817 0.7881 H 0 0 5.0066 -4.3357 0.3439 H 0 0 4.6526 -3.1332 1.6076 H 0 0 1.2339 -1.7666 -3.0061 H 0 0 2.8298 -2.5417 -2.8630 H 0 0 1.3621 -3.5418 -2.9828 H 0 0 -0.2844 -2.9609 2.4751 H 0 0 -0.0755 -1.2239 2.1475 H 0 0 -1.7078 -1.9331 2.1818 H 0 0 -4.2179 -2.6114 -2.3449 H 0 0 -5.3612 -2.0232 -1.0975 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 3 1 0 2 19 1 0 2 4 1 0 4 5 1 0 4 45 1 0 4 46 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 47 1 0 7 41 1 0 7 8 2 0 8 9 1 0 8 39 1 0 9 10 2 0 9 37 1 0 10 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 35 1 0 13 14 2 0 13 33 1 0 14 15 1 0 14 31 1 0 15 16 2 0 15 48 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 22 1 0 19 20 1 0 19 21 1 0 20 49 1 0 20 50 1 0 20 51 1 0 21 52 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 30 1 0 25 26 2 0 26 27 1 0 26 53 1 0 27 28 2 0 27 54 1 0 28 29 1 0 28 55 1 0 29 30 2 0 29 56 1 0 30 57 1 0 31 32 1 0 32 58 1 0 32 59 1 0 32 60 1 0 33 34 1 0 34 61 1 0 34 62 1 0 34 63 1 0 35 36 1 0 36 64 1 0 36 65 1 0 36 66 1 0 37 38 1 0 38 67 1 0 38 68 1 0 38 69 1 0 39 40 1 0 40 41 1 0 40 70 1 0 40 71 1 0 M END > Phyto_00826 > Schisantherin A $$$$ Phyto_00827 SciTegic07211614013D 62 64 0 0 0 0 999 V2000 0.5159 -4.6482 0.7702 C 0 0 0.6220 -3.3015 0.0519 C 0 0 0.5910 -2.1762 1.0856 C 0 0 1.4338 -1.0169 0.5948 C 0 0 2.8052 -1.0584 0.6873 C 0 0 3.5590 0.0440 0.3037 C 0 0 2.9247 1.1855 -0.1736 C 0 0 1.5425 1.2227 -0.2839 C 0 0 0.7829 0.1074 0.0901 C 0 0 -0.6846 0.1315 -0.0602 C 0 0 -1.4437 1.0841 0.6302 C 0 0 -2.8279 1.0593 0.5419 C 0 0 -3.4634 0.0930 -0.2297 C 0 0 -2.7100 -0.8432 -0.9272 C 0 0 -1.3373 -0.8133 -0.8501 C 0 0 -0.4965 -1.8044 -1.6283 C 0 0 -0.5365 -3.1643 -0.9319 C 0 0 -1.8591 -3.3045 -0.1757 C 0 0 -4.8211 0.0638 -0.3014 O 0 0 -5.4062 -0.9567 -1.1126 C 0 0 -3.5667 1.9842 1.2136 O 0 0 -3.8470 3.2091 0.5331 C 0 0 -0.8256 2.0314 1.3849 O 0 0 -0.6839 1.7583 2.7804 C 0 0 0.9265 2.3398 -0.7545 O 0 0 0.6269 2.3758 -2.1513 C 0 0 3.6630 2.2704 -0.5344 O 0 0 4.2065 2.2749 -1.8560 C 0 0 4.9153 0.0063 0.3946 O 0 0 5.4989 -1.1991 0.8932 C 0 0 0.5604 -5.4548 0.0384 H 0 0 1.3417 -4.7505 1.4743 H 0 0 -0.4298 -4.6988 1.3097 H 0 0 1.5640 -3.2605 -0.4950 H 0 0 -0.4368 -1.8431 1.2294 H 0 0 0.9906 -2.5410 2.0319 H 0 0 3.2956 -1.9466 1.0573 H 0 0 -3.2017 -1.5930 -1.5292 H 0 0 0.5332 -1.4499 -1.6743 H 0 0 -0.8926 -1.9020 -2.6390 H 0 0 -0.4663 -3.9528 -1.6813 H 0 0 -1.9288 -2.5241 0.5821 H 0 0 -2.6896 -3.2072 -0.8749 H 0 0 -1.9012 -4.2821 0.3046 H 0 0 -6.4921 -0.8670 -1.0824 H 0 0 -5.0610 -0.8463 -2.1406 H 0 0 -5.1119 -1.9354 -0.7337 H 0 0 -4.3728 3.8864 1.2061 H 0 0 -2.9121 3.6687 0.2124 H 0 0 -4.4699 3.0064 -0.3381 H 0 0 -0.1018 2.5520 3.2486 H 0 0 -1.6696 1.7093 3.2430 H 0 0 -0.1720 0.8052 2.9139 H 0 0 0.2397 3.3601 -2.4146 H 0 0 1.5337 2.1773 -2.7226 H 0 0 -0.1213 1.6175 -2.3821 H 0 0 4.7788 1.3612 -2.0166 H 0 0 3.3953 2.3279 -2.5822 H 0 0 4.8598 3.1389 -1.9773 H 0 0 6.5838 -1.0959 0.9143 H 0 0 5.1324 -1.3901 1.9018 H 0 0 5.2256 -2.0308 0.2438 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 17 1 0 2 3 1 0 2 34 1 0 3 4 1 0 3 35 1 0 3 36 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 37 1 0 6 7 2 0 6 29 1 0 7 8 1 0 7 27 1 0 8 9 2 0 8 25 1 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 23 1 0 12 13 2 0 12 21 1 0 13 14 1 0 13 19 1 0 14 15 2 0 14 38 1 0 15 16 1 0 16 17 1 0 16 39 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 42 1 0 18 43 1 0 18 44 1 0 19 20 1 0 20 45 1 0 20 46 1 0 20 47 1 0 21 22 1 0 22 48 1 0 22 49 1 0 22 50 1 0 23 24 1 0 24 51 1 0 24 52 1 0 24 53 1 0 25 26 1 0 26 54 1 0 26 55 1 0 26 56 1 0 27 28 1 0 28 57 1 0 28 58 1 0 28 59 1 0 29 30 1 0 30 60 1 0 30 61 1 0 30 62 1 0 M END > Phyto_00827 > Schizandrin A $$$$ Phyto_00828 SciTegic07211614013D 57 60 0 0 0 0 999 V2000 0.5063 -4.4968 1.4831 C 0 0 0.6301 -3.2781 0.5664 C 0 0 0.6614 -2.0087 1.4177 C 0 0 1.5291 -0.9688 0.7399 C 0 0 2.9003 -1.0451 0.8088 C 0 0 3.6810 -0.0451 0.2427 C 0 0 3.0740 1.0336 -0.3935 C 0 0 1.6908 1.1030 -0.4788 C 0 0 0.9044 0.0888 0.0801 C 0 0 -0.5658 0.1459 -0.0359 C 0 0 -1.2686 1.2318 0.4994 C 0 0 -2.6544 1.2535 0.4419 C 0 0 -3.3477 0.2004 -0.1441 C 0 0 -2.6506 -0.8719 -0.6870 C 0 0 -1.2764 -0.8890 -0.6440 C 0 0 -0.4954 -2.0135 -1.2921 C 0 0 -0.5522 -3.2518 -0.3972 C 0 0 -0.5171 -4.5069 -1.2715 C 0 0 -4.7069 0.2196 -0.1854 O 0 0 -5.3530 -0.8958 -0.8022 C 0 0 -3.3380 2.3095 0.9614 O 0 0 -3.5746 3.4196 0.0933 C 0 0 -0.5942 2.2632 1.0742 O 0 0 -0.4135 2.2110 2.4907 C 0 0 1.0996 2.1556 -1.1044 O 0 0 0.9547 2.0688 -2.5234 C 0 0 4.0490 1.8787 -0.8445 O 0 0 5.2416 1.5077 -0.1284 C 0 0 5.0351 0.1167 0.1810 O 0 0 -0.4136 -4.4230 2.0632 H 0 0 0.4836 -5.4043 0.8799 H 0 0 1.3605 -4.5311 2.1592 H 0 0 1.5564 -3.3510 -0.0036 H 0 0 1.0722 -2.2402 2.4004 H 0 0 -0.3511 -1.6207 1.5291 H 0 0 3.3704 -1.8824 1.3031 H 0 0 -3.1874 -1.6908 -1.1425 H 0 0 -0.9317 -2.2465 -2.2634 H 0 0 0.5423 -1.7070 -1.4233 H 0 0 -1.4804 -3.2386 0.1741 H 0 0 -0.5806 -5.3923 -0.6389 H 0 0 -1.3604 -4.4925 -1.9619 H 0 0 0.4147 -4.5302 -1.8366 H 0 0 -5.0295 -0.9748 -1.8401 H 0 0 -5.0891 -1.8090 -0.2688 H 0 0 -6.4333 -0.7544 -0.7681 H 0 0 -4.2234 3.1087 -0.7255 H 0 0 -4.0548 4.2225 0.6527 H 0 0 -2.6259 3.7744 -0.3096 H 0 0 -1.3828 2.1010 2.9769 H 0 0 0.2191 1.3605 2.7452 H 0 0 0.0612 3.1314 2.8306 H 0 0 1.9290 1.8887 -2.9778 H 0 0 0.2813 1.2481 -2.7703 H 0 0 0.5433 3.0035 -2.9044 H 0 0 5.3373 2.0934 0.7859 H 0 0 6.1218 1.6334 -0.7589 H 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 17 1 0 2 3 1 0 2 33 1 0 3 4 1 0 3 34 1 0 3 35 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 36 1 0 6 29 1 0 6 7 2 0 7 8 1 0 7 27 1 0 8 9 2 0 8 25 1 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 23 1 0 12 13 2 0 12 21 1 0 13 14 1 0 13 19 1 0 14 15 2 0 14 37 1 0 15 16 1 0 16 17 1 0 16 38 1 0 16 39 1 0 17 18 1 0 17 40 1 0 18 41 1 0 18 42 1 0 18 43 1 0 19 20 1 0 20 44 1 0 20 45 1 0 20 46 1 0 21 22 1 0 22 47 1 0 22 48 1 0 22 49 1 0 23 24 1 0 24 50 1 0 24 51 1 0 24 52 1 0 25 26 1 0 26 53 1 0 26 54 1 0 26 55 1 0 27 28 1 0 28 29 1 0 28 56 1 0 28 57 1 0 M END > Phyto_00828 > Schizandrin B $$$$ Phyto_00829 SciTegic07211614013D 58 59 0 0 0 0 999 V2000 1.0851 -0.6884 1.5432 C 0 0 1.2155 -0.4542 0.0386 C 0 0 2 0 0 0 1.3286 -1.8230 -0.6522 C 0 0 2.6151 -2.5176 -0.2111 C 0 0 3.8240 -1.6958 -0.6378 C 0 0 3.7713 -0.2726 -0.0833 C 0 0 2.4300 0.3844 -0.3295 C 0 0 2 0 0 0 2.3615 0.5652 -1.4301 H 0 0 2.3240 1.7583 0.3282 C 0 0 1.1246 2.4893 -0.2732 C 0 0 -0.1692 1.7064 -0.1333 C 0 0 1 0 0 0 -0.0551 0.2310 -0.4700 C 0 0 2 0 0 0 -0.0881 0.1148 -1.5641 H 0 0 -1.2786 -0.4990 0.1092 C 0 0 -2.5455 -0.0087 -0.5947 C 0 0 -3.7626 -0.7349 -0.0184 C 0 0 2 0 0 0 -3.5519 -2.2466 -0.1246 C 0 0 -4.9944 -0.3437 -0.7935 C 0 0 -5.9970 0.2358 -0.1811 C 0 0 -3.9281 -0.3722 1.3538 O 0 0 -0.7566 1.9103 1.2680 C 0 0 -1.1193 2.2842 -1.0639 O 0 0 4.8476 0.5330 -0.8539 C 0 0 4.1794 -0.2673 1.3885 C 0 0 1.1504 0.2656 2.0664 H 0 0 0.1232 -1.1546 1.7564 H 0 0 1.8889 -1.3432 1.8800 H 0 0 1.3445 -1.6750 -1.7321 H 0 0 0.4766 -2.4442 -0.3816 H 0 0 2.6654 -3.4997 -0.7028 H 0 0 2.6230 -2.6850 0.8613 H 0 0 3.8648 -1.6507 -1.7305 H 0 0 4.7374 -2.1827 -0.2821 H 0 0 3.2232 2.3455 0.1234 H 0 0 2.2039 1.6765 1.4040 H 0 0 1.3223 2.6796 -1.3343 H 0 0 1.0179 3.4603 0.2246 H 0 0 -1.1686 -1.5722 -0.0465 H 0 0 -1.3530 -0.2925 1.1769 H 0 0 -2.6554 1.0646 -0.4390 H 0 0 -2.4710 -0.2151 -1.6623 H 0 0 -2.6610 -2.5295 0.4360 H 0 0 -4.4190 -2.7640 0.2859 H 0 0 -3.4257 -2.5232 -1.1713 H 0 0 -5.0506 -0.5412 -1.8538 H 0 0 -6.8798 0.5161 -0.7365 H 0 0 -5.9408 0.4332 0.8792 H 0 0 -4.0665 0.5741 1.4966 H 0 0 -1.7667 1.5023 1.3015 H 0 0 -0.7872 2.9754 1.4976 H 0 0 -0.1334 1.3984 2.0013 H 0 0 -1.2800 3.2278 -0.9267 H 0 0 4.8600 1.5612 -0.4923 H 0 0 5.8255 0.0793 -0.6928 H 0 0 4.6143 0.5250 -1.9186 H 0 0 3.5192 -0.9275 1.9509 H 0 0 5.2078 -0.6165 1.4816 H 0 0 4.1025 0.7458 1.7832 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 7 1 0 2 12 1 0 2 3 1 0 3 4 1 0 3 28 1 0 3 29 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 23 1 0 6 24 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 34 1 0 9 35 1 0 10 11 1 0 10 36 1 0 10 37 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 38 1 0 14 39 1 0 15 16 1 0 15 40 1 0 15 41 1 0 16 17 1 0 16 18 1 0 16 20 1 0 17 42 1 0 17 43 1 0 17 44 1 0 18 19 2 0 18 45 1 0 19 46 1 0 19 47 1 0 20 48 1 0 21 49 1 0 21 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 23 54 1 0 23 55 1 0 24 56 1 0 24 57 1 0 24 58 1 0 M END > Phyto_00829 > Sclareol $$$$ Phyto_00830 SciTegic07211614013D 25 26 0 0 0 0 999 V2000 3.0917 -2.5514 -0.0006 C 0 0 2.9795 -1.1268 -0.0007 O 0 0 1.7227 -0.6063 -0.0002 C 0 0 1.5425 0.7798 -0.0002 C 0 0 0.2696 1.3227 -0.0001 C 0 0 -0.8396 0.4899 0.0004 C 0 0 -0.6603 -0.9057 0.0005 C 0 0 0.6307 -1.4473 -0.0005 C 0 0 -1.8401 -1.7729 0.0010 C 0 0 -3.0666 -1.1884 0.0015 C 0 0 -3.1732 0.2174 0.0014 C 0 0 -4.2787 0.7287 -0.0033 O 0 0 -2.0879 1.0067 0.0009 O 0 0 2.6249 1.6001 0.0001 O 0 0 2.3729 3.0067 0.0006 C 0 0 2.6084 -2.9539 0.8896 H 0 0 2.6076 -2.9540 -0.8903 H 0 0 4.1447 -2.8329 -0.0011 H 0 0 0.1398 2.3949 -0.0002 H 0 0 0.7702 -2.5183 -0.0001 H 0 0 -1.7382 -2.8481 0.0007 H 0 0 -3.9575 -1.7990 0.0016 H 0 0 3.3204 3.5455 0.0008 H 0 0 1.8032 3.2740 -0.8894 H 0 0 1.8030 3.2735 0.8906 H 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 5 19 1 0 6 13 1 0 6 7 1 0 7 8 2 0 7 9 1 0 8 20 1 0 9 10 2 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 23 1 0 15 24 1 0 15 25 1 0 M END > Phyto_00830 > Scoparone $$$$ Phyto_00831 SciTegic07211614013D 43 46 0 0 0 0 999 V2000 -5.1382 0.1324 -0.8915 C 0 0 -4.0403 0.7620 -0.1457 N 0 0 -3.4771 -0.1730 0.8643 C 0 0 2 0 0 0 -4.2477 -0.7030 1.4240 H 0 0 -2.5566 0.6479 1.7816 C 0 0 -1.3862 1.1877 0.9547 C 0 0 1 0 0 0 -0.7855 1.8573 1.5704 H 0 0 -0.5636 0.0803 0.5015 O 0 0 0.7449 0.3240 0.3285 C 0 0 1.6610 -0.7771 -0.1400 C 0 0 1 0 0 0 1.3289 -1.1361 -1.1142 H 0 0 3.0671 -0.2469 -0.2526 C 0 0 3.7202 -0.2730 -1.4707 C 0 0 5.0098 0.2138 -1.5741 C 0 0 5.6470 0.7254 -0.4591 C 0 0 4.9938 0.7519 0.7589 C 0 0 3.7037 0.2660 0.8621 C 0 0 1.6295 -1.9294 0.8660 C 0 0 0.3229 -2.5078 0.8870 O 0 0 1.1884 1.4262 0.5484 O 0 0 -1.9205 1.9550 -0.2581 C 0 0 -2.8842 1.0455 -1.0372 C 0 0 1 0 0 0 -3.1933 1.4793 -1.9882 H 0 0 -2.1973 -0.3278 -1.2168 C 0 0 1 0 0 0 -1.1917 -0.3455 -1.6371 H 0 0 -2.5889 -1.1329 0.0397 C 0 0 2 0 0 0 -1.8820 -1.7646 0.5777 H 0 0 -3.0275 -1.4896 -1.2728 O 0 0 -5.9305 -0.1534 -0.1996 H 0 0 -5.5318 0.8378 -1.6233 H 0 0 -4.7668 -0.7545 -1.4050 H 0 0 -2.1762 0.0118 2.5809 H 0 0 -3.1143 1.4800 2.2114 H 0 0 3.2244 -0.6778 -2.3406 H 0 0 5.5202 0.1932 -2.5257 H 0 0 6.6547 1.1054 -0.5398 H 0 0 5.4911 1.1526 1.6298 H 0 0 3.1934 0.2867 1.8137 H 0 0 2.3574 -2.6865 0.5742 H 0 0 1.8757 -1.5520 1.8585 H 0 0 0.2296 -3.2463 1.5042 H 0 0 -2.4509 2.8459 0.0782 H 0 0 -1.0900 2.2438 -0.9023 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 22 1 0 2 3 1 0 3 4 1 0 3 26 1 0 3 5 1 0 5 6 1 0 5 32 1 0 5 33 1 0 6 7 1 0 6 8 1 0 6 21 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 10 12 1 0 10 18 1 0 12 17 1 0 12 13 2 0 13 14 1 0 13 34 1 0 14 15 2 0 14 35 1 0 15 16 1 0 15 36 1 0 16 17 2 0 16 37 1 0 17 38 1 0 18 19 1 0 18 39 1 0 18 40 1 0 19 41 1 0 21 22 1 0 21 42 1 0 21 43 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 28 1 0 24 26 1 0 26 27 1 0 26 28 1 0 M END > Phyto_00831 > Scopolamine $$$$ Phyto_00832 SciTegic07211614013D 22 23 0 0 0 0 999 V2000 3.5426 -1.8619 0.0000 C 0 0 3.2403 -0.4653 -0.0090 O 0 0 1.9251 -0.1181 -0.0081 C 0 0 1.5606 1.2313 -0.0166 C 0 0 0.2264 1.5987 -0.0162 C 0 0 -0.7611 0.6247 -0.0068 C 0 0 -0.3962 -0.7343 0.0018 C 0 0 0.9558 -1.0978 0.0004 C 0 0 -1.4491 -1.7518 0.0116 C 0 0 -2.7429 -1.3370 0.0120 C 0 0 -3.0370 0.0417 0.0031 C 0 0 -4.2011 0.4001 -0.0016 O 0 0 -2.0674 0.9694 -0.0059 O 0 0 2.5233 2.1893 -0.0249 O 0 0 3.1195 -2.3195 0.8943 H 0 0 3.1149 -2.3320 -0.8856 H 0 0 4.6238 -1.9997 -0.0019 H 0 0 -0.0459 2.6437 -0.0228 H 0 0 1.2376 -2.1404 0.0073 H 0 0 -1.2039 -2.8035 0.0180 H 0 0 -3.5438 -2.0615 0.0187 H 0 0 2.8039 2.4726 0.8561 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 5 18 1 0 6 13 1 0 6 7 1 0 7 8 2 0 7 9 1 0 8 19 1 0 9 10 2 0 9 20 1 0 10 11 1 0 10 21 1 0 11 12 2 0 11 13 1 0 14 22 1 0 M END > Phyto_00832 > Scopoletin $$$$ Phyto_00833 SciTegic07211614013D 43 45 0 0 0 0 999 V2000 2.4916 4.2669 -1.0433 C 0 0 1.4157 3.3907 -0.7017 O 0 0 1.7419 2.1127 -0.3690 C 0 0 0.7371 1.2042 -0.0245 C 0 0 1.0553 -0.0974 0.3215 C 0 0 2.3788 -0.5123 0.3172 C 0 0 3.3919 0.4009 -0.0288 C 0 0 3.0623 1.7176 -0.3722 C 0 0 4.7853 -0.0489 -0.0223 C 0 0 5.0422 -1.3383 0.3201 C 0 0 3.9780 -2.1998 0.6558 C 0 0 4.2222 -3.3535 0.9609 O 0 0 2.7030 -1.7816 0.6476 O 0 0 -0.5611 1.6034 -0.0239 O 0 0 -1.5399 0.6270 0.3375 C 0 0 1 0 0 0 -1.2920 0.2074 1.3125 H 0 0 -2.9199 1.2868 0.4013 C 0 0 1 0 0 0 -3.1504 1.7428 -0.5616 H 0 0 -3.9725 0.2233 0.7291 C 0 0 2 0 0 0 -3.7709 -0.1964 1.7147 H 0 0 -3.9056 -0.8870 -0.3240 C 0 0 1 0 0 0 -4.1570 -0.4769 -1.3021 H 0 0 -2.4876 -1.4629 -0.3598 C 0 0 2 0 0 0 -2.2524 -1.9100 0.6061 H 0 0 -1.5565 -0.4156 -0.6397 O 0 0 -2.3979 -2.5307 -1.4518 C 0 0 -1.1105 -3.1495 -1.4084 O 0 0 -4.8326 -1.9211 0.0128 O 0 0 -5.2727 0.8160 0.7169 O 0 0 -2.9226 2.2909 1.4180 O 0 0 2.0943 5.2522 -1.2871 H 0 0 3.1751 4.3496 -0.1983 H 0 0 3.0260 3.8672 -1.9052 H 0 0 0.2727 -0.7913 0.5905 H 0 0 3.8386 2.4197 -0.6384 H 0 0 5.5872 0.6262 -0.2823 H 0 0 6.0589 -1.7024 0.3346 H 0 0 -3.1687 -3.2838 -1.2878 H 0 0 -2.5452 -2.0665 -2.4269 H 0 0 -0.9826 -3.8385 -2.0747 H 0 0 -5.7525 -1.6261 0.0554 H 0 0 -5.3861 1.5286 1.3608 H 0 0 -2.2760 2.9958 1.2764 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 5 34 1 0 6 13 1 0 6 7 1 0 7 8 2 0 7 9 1 0 8 35 1 0 9 10 2 0 9 36 1 0 10 11 1 0 10 37 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 30 1 0 19 20 1 0 19 21 1 0 19 29 1 0 21 22 1 0 21 23 1 0 21 28 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 26 38 1 0 26 39 1 0 27 40 1 0 28 41 1 0 29 42 1 0 30 43 1 0 M END > Phyto_00833 > Scopolin $$$$ Phyto_00834 SciTegic07211614013D 31 33 0 0 0 0 999 V2000 3.3948 -1.1197 0.0032 C 0 0 4.7541 -0.8982 -0.0082 C 0 0 5.2485 0.4005 -0.0196 C 0 0 4.3745 1.4810 -0.0254 C 0 0 3.0137 1.2686 -0.0195 C 0 0 2.5121 -0.0360 -0.0080 C 0 0 1.0555 -0.2684 -0.0017 C 0 0 0.5975 -1.5493 0.0094 C 0 0 -0.7963 -1.7919 0.0152 C 0 0 -1.2420 -2.9281 0.0256 O 0 0 -1.6885 -0.6201 0.0086 C 0 0 -3.0804 -0.7670 0.0189 C 0 0 -3.8854 0.3610 0.0070 C 0 0 -3.3096 1.6298 -0.0044 C 0 0 -1.9317 1.7794 -0.0093 C 0 0 -1.1116 0.6621 -0.0029 C 0 0 0.2327 0.7921 -0.0086 O 0 0 -4.1060 2.7303 -0.0103 O 0 0 -5.2405 0.2293 0.0122 O 0 0 -3.6379 -2.0056 0.0353 O 0 0 6.5891 0.6144 -0.0246 O 0 0 3.0114 -2.1293 0.0165 H 0 0 5.4368 -1.7350 -0.0036 H 0 0 4.7629 2.4887 -0.0343 H 0 0 2.3352 2.1088 -0.0234 H 0 0 1.2931 -2.3754 0.0142 H 0 0 -1.4965 2.7677 -0.0185 H 0 0 -4.3339 3.0556 0.8713 H 0 0 -5.6347 0.1846 -0.8697 H 0 0 -3.8013 -2.3750 -0.8432 H 0 0 6.9797 0.6830 0.8574 H 0 0 1 6 1 0 1 2 2 0 1 22 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 21 1 0 4 5 1 0 4 24 1 0 5 6 2 0 5 25 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 26 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 20 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 27 1 0 16 17 1 0 18 28 1 0 19 29 1 0 20 30 1 0 21 31 1 0 M END > Phyto_00834 > Scutellarein $$$$ Phyto_00835 SciTegic07211614013D 51 54 0 0 0 0 999 V2000 -5.5688 0.6227 0.1313 C 0 0 -6.4116 1.7002 0.2911 C 0 0 -5.8904 2.9559 0.5792 C 0 0 -4.5179 3.1293 0.7116 C 0 0 -3.6682 2.0564 0.5577 C 0 0 -4.1881 0.7916 0.2684 C 0 0 -3.2818 -0.3603 0.1022 C 0 0 -3.8175 -1.5788 -0.1790 C 0 0 -2.9641 -2.6953 -0.3418 C 0 0 -3.4103 -3.8029 -0.5942 O 0 0 -1.5162 -2.4692 -0.1946 C 0 0 -0.5997 -3.5179 -0.3336 C 0 0 0.7552 -3.2628 -0.1929 C 0 0 1.1967 -1.9731 0.0960 C 0 0 0.2917 -0.9332 0.2399 C 0 0 -1.0665 -1.1693 0.0968 C 0 0 -1.9602 -0.1660 0.2337 O 0 0 2.5261 -1.7327 0.2374 O 0 0 2.9147 -0.3897 0.5327 C 0 0 1 0 0 0 2.3896 -0.0470 1.4243 H 0 0 4.4250 -0.3374 0.7779 C 0 0 1 0 0 0 4.9496 -0.7182 -0.0984 H 0 0 4.8428 1.1138 1.0342 C 0 0 2 0 0 0 4.3564 1.4790 1.9388 H 0 0 4.4175 1.9745 -0.1594 C 0 0 1 0 0 0 4.9420 1.6404 -1.0546 H 0 0 2.9075 1.8329 -0.3684 C 0 0 2 0 0 0 2.3824 2.2050 0.5113 H 0 0 2.5830 0.4559 -0.5705 O 0 0 2.4906 2.6302 -1.5773 C 0 0 2.0513 2.0657 -2.5511 O 0 0 2.6071 3.9674 -1.5722 O 0 0 4.7387 3.3426 0.0998 O 0 0 6.2615 1.1821 1.1915 O 0 0 4.7520 -1.1379 1.9156 O 0 0 1.6556 -4.2746 -0.3315 O 0 0 -1.0345 -4.7747 -0.6101 O 0 0 -6.7244 4.0162 0.7312 O 0 0 -5.9743 -0.3521 -0.0962 H 0 0 -7.4788 1.5698 0.1887 H 0 0 -4.1170 4.1069 0.9351 H 0 0 -2.6017 2.1921 0.6607 H 0 0 -4.8869 -1.6929 -0.2775 H 0 0 0.6453 0.0623 0.4641 H 0 0 2.3268 4.4355 -2.3706 H 0 0 4.4965 3.9459 -0.6161 H 0 0 6.6016 0.6539 1.9266 H 0 0 4.5105 -2.0697 1.8235 H 0 0 1.8547 -4.7396 0.4926 H 0 0 -1.0984 -4.9698 -1.5550 H 0 0 -6.9044 4.4958 -0.0889 H 0 0 1 6 1 0 1 2 2 0 1 39 1 0 2 3 1 0 2 40 1 0 3 4 2 0 3 38 1 0 4 5 1 0 4 41 1 0 5 6 2 0 5 42 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 43 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 37 1 0 13 14 2 0 13 36 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 44 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 29 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 35 1 0 23 24 1 0 23 25 1 0 23 34 1 0 25 26 1 0 25 27 1 0 25 33 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 2 0 30 32 1 0 32 45 1 0 33 46 1 0 34 47 1 0 35 48 1 0 36 49 1 0 37 50 1 0 38 51 1 0 M END > Phyto_00835 > Scutellarin $$$$ Phyto_00836 SciTegic07211614013D 52 53 0 0 0 0 999 V2000 -4.9732 2.4453 1.7104 C 0 0 -5.6823 1.3290 1.1690 O 0 0 -4.9367 0.2977 0.6894 C 0 0 -5.5614 -0.8196 0.1434 C 0 0 -4.7974 -1.8700 -0.3391 C 0 0 -3.4176 -1.8022 -0.2871 C 0 0 -2.7969 -0.6901 0.2510 C 0 0 -3.5533 0.3591 0.7389 C 0 0 -1.2925 -0.6214 0.3052 C 0 0 -0.7647 0.0216 -0.9789 C 0 0 1 0 0 0 -1.1440 -0.5258 -1.8418 H 0 0 -1.2340 1.4761 -1.0511 C 0 0 -0.7987 2.0565 -2.2822 O 0 0 0.7647 -0.0214 -0.9795 C 0 0 1 0 0 0 1.1432 0.5268 -1.8422 H 0 0 1.2935 0.6205 0.3048 C 0 0 2.7979 0.6893 0.2494 C 0 0 3.5547 -0.3578 0.7413 C 0 0 4.9380 -0.2985 0.6860 C 0 0 5.5623 0.8210 0.1446 C 0 0 4.7979 1.8695 -0.3416 C 0 0 3.4181 1.8018 -0.2881 C 0 0 6.9197 0.8863 0.0932 O 0 0 5.6839 -1.3303 1.1641 O 0 0 4.9753 -2.4469 1.7055 C 0 0 1.2339 -1.4758 -1.0534 C 0 0 0.7895 -2.0579 -2.2804 O 0 0 -6.9187 -0.8823 0.0879 O 0 0 -5.6850 3.1947 2.0564 H 0 0 -4.3587 2.1141 2.5475 H 0 0 -4.3350 2.8785 0.9402 H 0 0 -5.2798 -2.7398 -0.7600 H 0 0 -2.8233 -2.6198 -0.6673 H 0 0 -3.0660 1.2268 1.1584 H 0 0 -0.9868 -0.0230 1.1634 H 0 0 -0.8860 -1.6282 0.4010 H 0 0 -2.3222 1.5098 -0.9982 H 0 0 -0.8122 2.0358 -0.2163 H 0 0 -1.0615 2.9801 -2.3962 H 0 0 0.8870 1.6272 0.4018 H 0 0 0.9885 0.0213 1.1627 H 0 0 3.0678 -1.2237 1.1650 H 0 0 5.2799 2.7397 -0.7620 H 0 0 2.8234 2.6197 -0.6674 H 0 0 7.3243 1.2839 0.8762 H 0 0 4.3363 -2.8795 0.9357 H 0 0 5.6874 -3.1967 2.0502 H 0 0 4.3617 -2.1162 2.5435 H 0 0 2.3225 -1.5090 -1.0088 H 0 0 0.8187 -2.0346 -0.2147 H 0 0 1.0516 -2.9816 -2.3952 H 0 0 -7.3265 -1.2783 0.8702 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 28 1 0 5 6 2 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 2 0 7 9 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 10 14 1 0 12 13 1 0 12 37 1 0 12 38 1 0 13 39 1 0 14 15 1 0 14 16 1 0 14 26 1 0 16 17 1 0 16 40 1 0 16 41 1 0 17 22 1 0 17 18 2 0 18 19 1 0 18 42 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 23 1 0 21 22 2 0 21 43 1 0 22 44 1 0 23 45 1 0 24 25 1 0 25 46 1 0 25 47 1 0 25 48 1 0 26 27 1 0 26 49 1 0 26 50 1 0 27 51 1 0 28 52 1 0 M END > Phyto_00836 > (-)-Secoisolariciresinol $$$$ Phyto_00837 SciTegic07211614013D 94 97 0 0 0 0 999 V2000 3.3664 3.6508 -4.2009 C 0 0 4.5030 3.1484 -3.4954 O 0 0 4.2992 2.7221 -2.2202 C 0 0 5.3779 2.3189 -1.4389 C 0 0 6.6381 2.3499 -1.9491 O 0 0 5.1657 1.8916 -0.1380 C 0 0 3.8834 1.8553 0.3772 C 0 0 2.8117 2.2555 -0.3991 C 0 0 1.4165 2.2198 0.1695 C 0 0 0.7187 0.9317 -0.2719 C 0 0 2 0 0 0 0.7641 0.8476 -1.3577 H 0 0 -0.7438 0.9648 0.1763 C 0 0 2 0 0 0 -0.7893 1.0489 1.2621 H 0 0 -1.4417 -0.3233 -0.2651 C 0 0 -2.7734 -0.3451 0.2528 O 0 0 -3.5165 -1.5126 -0.1033 C 0 0 2 0 0 0 -2.9642 -2.4017 0.2008 H 0 0 -3.7173 -1.5366 -1.5179 O 0 0 -4.8745 -1.4886 0.6032 C 0 0 2 0 0 0 -5.4106 -0.5794 0.3312 H 0 0 -4.6773 -1.5230 2.0181 O 0 0 -5.6883 -2.7118 0.1699 C 0 0 1 0 0 0 -5.1773 -3.6208 0.4871 H 0 0 -6.9853 -2.6592 0.7675 O 0 0 -5.8265 -2.7051 -1.3557 C 0 0 2 0 0 0 -6.3818 -1.8205 -1.6672 H 0 0 -6.5219 -3.8801 -1.7773 O 0 0 -4.4317 -2.6821 -1.9865 C 0 0 1 0 0 0 -3.8915 -3.5867 -1.7072 H 0 0 -4.5616 -2.6150 -3.5095 C 0 0 -3.2651 -2.7108 -4.1027 O 0 0 -1.4447 2.1677 -0.4582 C 0 0 -2.8492 2.2713 0.0781 C 0 0 -3.1001 3.0171 1.2148 C 0 0 -4.3909 3.1134 1.7093 C 0 0 -4.6395 3.8470 2.8271 O 0 0 -3.5223 4.4924 3.4413 C 0 0 -5.4324 2.4581 1.0593 C 0 0 -6.7010 2.5500 1.5405 O 0 0 -5.1740 1.7123 -0.0795 C 0 0 -3.8847 1.6250 -0.5708 C 0 0 1.4195 -0.2712 0.3627 C 0 0 2.7391 -0.3907 -0.1726 O 0 0 3.5059 -1.4504 0.4026 C 0 0 2 0 0 0 2.9192 -2.3690 0.3954 H 0 0 3.8489 -1.1143 1.7485 O 0 0 4.7854 -1.6555 -0.4126 C 0 0 2 0 0 0 5.3529 -0.7253 -0.4398 H 0 0 4.4456 -2.0482 -1.7439 O 0 0 5.6301 -2.7514 0.2446 C 0 0 1 0 0 0 5.0829 -3.6939 0.2260 H 0 0 6.8601 -2.8986 -0.4678 O 0 0 5.9222 -2.3549 1.6950 C 0 0 2 0 0 0 6.5127 -1.4388 1.7103 H 0 0 6.6482 -3.4033 2.3397 O 0 0 4.5988 -2.1228 2.4288 C 0 0 1 0 0 0 4.0265 -3.0502 2.4483 H 0 0 4.8828 -1.6683 3.8618 C 0 0 3.6525 -1.5640 4.5812 O 0 0 3.0171 2.6886 -1.6958 C 0 0 3.6497 3.8833 -5.2275 H 0 0 2.5782 2.8979 -4.2032 H 0 0 3.0045 4.5543 -3.7103 H 0 0 7.1005 3.1867 -1.8046 H 0 0 6.0017 1.5830 0.4722 H 0 0 3.7189 1.5179 1.3899 H 0 0 1.4669 2.2511 1.2579 H 0 0 0.8543 3.0803 -0.1931 H 0 0 -1.4746 -0.3639 -1.3538 H 0 0 -0.8903 -1.1836 0.1141 H 0 0 -4.1642 -0.7790 2.3619 H 0 0 -6.9728 -2.6535 1.7344 H 0 0 -7.4130 -3.9625 -1.4109 H 0 0 -5.1825 -3.4403 -3.8579 H 0 0 -5.0221 -1.6688 -3.7935 H 0 0 -3.2712 -2.6752 -5.0691 H 0 0 -0.8953 3.0775 -0.2162 H 0 0 -1.4774 2.0400 -1.5402 H 0 0 -2.2900 3.5244 1.7176 H 0 0 -3.0673 5.1840 2.7322 H 0 0 -3.8585 5.0422 4.3204 H 0 0 -2.7889 3.7433 3.7397 H 0 0 -7.2058 3.2916 1.1797 H 0 0 -5.9805 1.2027 -0.5858 H 0 0 -3.6854 1.0469 -1.4611 H 0 0 1.4766 -0.1307 1.4421 H 0 0 0.8551 -1.1777 0.1436 H 0 0 3.9057 -1.4017 -2.2189 H 0 0 6.7498 -3.1429 -1.3969 H 0 0 7.4970 -3.6074 1.9237 H 0 0 5.5298 -2.3956 4.3522 H 0 0 5.3766 -0.6967 3.8437 H 0 0 3.7567 -1.2797 5.4996 H 0 0 2.1781 3.0007 -2.3001 H 0 0 1 2 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 3 1 0 3 60 1 0 3 4 2 0 4 5 1 0 4 6 1 0 5 64 1 0 6 7 2 0 6 65 1 0 7 8 1 0 7 66 1 0 8 9 1 0 8 60 2 0 9 10 1 0 9 67 1 0 9 68 1 0 10 11 1 0 10 12 1 0 10 42 1 0 12 13 1 0 12 14 1 0 12 32 1 0 14 15 1 0 14 69 1 0 14 70 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 18 28 1 0 19 20 1 0 19 21 1 0 19 22 1 0 21 71 1 0 22 23 1 0 22 24 1 0 22 25 1 0 24 72 1 0 25 26 1 0 25 27 1 0 25 28 1 0 27 73 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 74 1 0 30 75 1 0 31 76 1 0 32 33 1 0 32 77 1 0 32 78 1 0 33 41 1 0 33 34 2 0 34 35 1 0 34 79 1 0 35 36 1 0 35 38 2 0 36 37 1 0 37 80 1 0 37 81 1 0 37 82 1 0 38 39 1 0 38 40 1 0 39 83 1 0 40 41 2 0 40 84 1 0 41 85 1 0 42 43 1 0 42 86 1 0 42 87 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 46 56 1 0 47 48 1 0 47 49 1 0 47 50 1 0 49 88 1 0 50 51 1 0 50 52 1 0 50 53 1 0 52 89 1 0 53 54 1 0 53 55 1 0 53 56 1 0 55 90 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 91 1 0 58 92 1 0 59 93 1 0 60 94 1 0 M END > Phyto_00837 > Secoisolariciresinol diglucoside $$$$ Phyto_00838 SciTegic07211614013D 37 41 0 0 0 0 999 V2000 -5.0722 1.5174 -0.3992 C 0 0 -5.4843 0.2900 0.4215 C 0 0 -4.6425 -0.9015 -0.0314 C 0 0 -3.1778 -0.5494 -0.0146 C 0 0 -2.2760 -1.5686 -0.0266 C 0 0 -0.9393 -1.3305 -0.0194 N 0 0 -0.0691 -2.3851 -0.0323 C 0 0 1.2663 -2.2147 -0.0288 C 0 0 1.8224 -0.9226 -0.0110 C 0 0 3.1740 -0.3771 -0.0029 C 0 0 4.4566 -0.9291 -0.0104 C 0 0 5.5472 -0.1090 0.0021 C 0 0 5.3949 1.2746 0.0218 C 0 0 4.1586 1.8456 0.0291 C 0 0 3.0112 1.0336 0.0175 C 0 0 1.7019 1.3098 0.0164 N 0 0 0.9604 0.2026 0.0044 C 0 0 -0.4806 -0.0457 0.0002 C 0 0 -1.3804 1.0192 0.0155 C 0 0 -2.7307 0.7696 0.0099 C 0 0 -3.6716 1.9439 0.0375 C 0 0 -5.0638 1.2634 -1.4591 H 0 0 -5.7774 2.3296 -0.2228 H 0 0 -6.5402 0.0764 0.2557 H 0 0 -5.3109 0.4792 1.4808 H 0 0 -4.9332 -1.1834 -1.0434 H 0 0 -4.8182 -1.7419 0.6401 H 0 0 -2.6311 -2.5884 -0.0425 H 0 0 -0.4667 -3.3891 -0.0455 H 0 0 1.9162 -3.0772 -0.0394 H 0 0 4.5851 -2.0013 -0.0263 H 0 0 6.5384 -0.5376 -0.0037 H 0 0 6.2715 1.9054 0.0311 H 0 0 4.0598 2.9209 0.0444 H 0 0 -1.0170 2.0361 0.0321 H 0 0 -3.7166 2.3457 1.0497 H 0 0 -3.3034 2.7165 -0.6375 H 0 0 1 21 1 0 1 2 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 24 1 0 2 25 1 0 3 4 1 0 3 26 1 0 3 27 1 0 4 20 1 0 4 5 2 0 5 6 1 0 5 28 1 0 6 18 1 0 6 7 1 0 7 8 2 0 7 29 1 0 8 9 1 0 8 30 1 0 9 17 1 0 9 10 2 0 10 15 1 0 10 11 1 0 11 12 2 0 11 31 1 0 12 13 1 0 12 32 1 0 13 14 2 0 13 33 1 0 14 15 1 0 14 34 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 35 1 0 20 21 1 0 21 36 1 0 21 37 1 0 M END > Phyto_00838 > Sempervirine $$$$ Phyto_00839 SciTegic07211614013D 49 51 0 0 0 0 999 V2000 1.7111 -4.2717 -0.3395 C 0 0 2.4049 -2.9773 -0.0014 C 0 0 1.6784 -1.8900 0.3364 C 0 0 2.4114 -0.6640 0.6534 C 0 0 2.7452 0.2399 -0.5679 C 0 0 2 0 0 0 3.8438 0.2066 -0.6783 H 0 0 2.4143 1.6598 -0.3514 C 0 0 1 0 0 0 1.4367 1.8642 0.8139 C 0 0 1.9313 2.0771 1.9112 O 0 0 0.1386 1.7800 0.8219 O 0 0 -0.5956 1.6501 -0.4771 C 0 0 -2.0014 1.3662 -0.1541 C 0 0 -2.9480 1.9265 -0.8332 C 0 0 -4.3743 1.4183 -0.3000 C 0 0 -3.9492 0.0788 0.4266 N 0 0 -2.6323 0.4290 0.8330 C 0 0 1 0 0 0 -2.6080 0.8551 1.8697 H 0 0 -1.8467 -0.9313 0.8174 C 0 0 1 0 0 0 -2.1099 -1.5009 1.6546 H 0 0 -2.5768 -1.6462 -0.4106 C 0 0 -3.7883 -0.8225 -0.7838 C 0 0 -0.4959 -0.8457 0.6719 O 0 0 0.2896 -1.9450 0.3932 C 0 0 -0.3551 -3.0419 0.1467 O 0 0 3.6812 2.4425 -0.0824 C 0 0 1.7864 2.1480 -1.5115 O 0 0 2.1192 -0.3080 -1.7714 C 0 0 2.4552 -5.0296 -0.5846 H 0 0 1.1233 -4.6032 0.5165 H 0 0 1.0529 -4.1186 -1.1947 H 0 0 3.4829 -2.9192 -0.0293 H 0 0 3.3850 -0.9632 1.1690 H 0 0 1.8399 -0.1119 1.4189 H 0 0 -0.1233 0.8342 -1.0087 H 0 0 -0.5408 2.5455 -0.9791 H 0 0 -2.8998 2.5727 -1.6260 H 0 0 -5.0218 1.2159 -1.1136 H 0 0 -4.7532 2.1035 0.4533 H 0 0 -1.7948 -1.7267 -1.2632 H 0 0 -2.8650 -2.7136 -0.1374 H 0 0 -3.5745 -0.2346 -1.6518 H 0 0 -4.6352 -1.4597 -0.8822 H 0 0 4.1366 2.0897 0.8429 H 0 0 4.3785 2.3000 -0.9079 H 0 0 3.4409 3.5015 0.0116 H 0 0 1.5543 3.0857 -1.4682 H 0 0 2.4581 0.2508 -2.6437 H 0 0 2.3975 -1.3562 -1.8806 H 0 0 1.0355 -0.2267 -1.6864 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 2 0 2 31 1 0 3 23 1 0 3 4 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 7 1 0 5 27 1 0 7 8 1 0 7 25 1 0 7 26 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 34 1 0 11 35 1 0 12 16 1 0 12 13 2 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 14 38 1 0 15 21 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 22 1 0 20 21 1 0 20 39 1 0 20 40 1 0 21 41 1 0 21 42 1 0 22 23 1 0 23 24 2 0 25 43 1 0 25 44 1 0 25 45 1 0 26 46 1 0 27 47 1 0 27 48 1 0 27 49 1 0 M END > Phyto_00839 > Senecionine $$$$ Phyto_00840 SciTegic07211614013D 50 52 0 0 0 0 999 V2000 -1.8771 3.7286 1.2419 C 0 0 -2.3796 2.6483 0.3191 C 0 0 -1.5242 1.7837 -0.2211 C 0 0 -2.0246 0.7029 -1.1440 C 0 0 -3.2902 0.0709 -0.5629 C 0 0 2 0 0 0 -3.5918 0.6155 0.3318 H 0 0 -3.0004 -1.3884 -0.2007 C 0 0 1 0 0 0 -1.8230 -1.4494 0.7366 C 0 0 -1.9569 -1.9465 1.8297 O 0 0 -0.6279 -0.9593 0.3749 O 0 0 0.4356 -1.0569 1.3584 C 0 0 1.7728 -1.1282 0.6670 C 0 0 2.2416 -2.1861 0.0627 C 0 0 3.6125 -1.9028 -0.4938 C 0 0 3.9325 -0.5034 -0.1555 N 0 3 2.7693 -0.0033 0.5893 C 0 0 1 0 0 0 3.0669 0.3004 1.5931 H 0 0 2.1804 1.1842 -0.1726 C 0 0 1 0 0 0 2.3060 2.0964 0.4161 H 0 0 2.9624 1.2892 -1.4898 C 0 0 4.1148 0.2842 -1.3794 C 0 0 0.7677 0.9771 -0.4397 O 0 0 -0.0880 1.8812 0.0810 C 0 0 0.3261 2.7723 0.7961 O 0 0 5.1349 -0.4396 0.6765 O 0 5 -4.2271 -1.9978 0.4812 C 0 0 -2.7018 -2.1238 -1.3890 O 0 0 -4.4130 0.1271 -1.6008 C 0 0 -2.7165 4.3347 1.5828 H 0 0 -1.3855 3.2726 2.1013 H 0 0 -1.1659 4.3598 0.7092 H 0 0 -3.4338 2.5758 0.0962 H 0 0 -1.2563 -0.0621 -1.2564 H 0 0 -2.2503 1.1358 -2.1185 H 0 0 0.2910 -1.9545 1.9597 H 0 0 0.4093 -0.1801 2.0054 H 0 0 1.7217 -3.1287 -0.0252 H 0 0 4.3439 -2.5720 -0.0408 H 0 0 3.6092 -2.0330 -1.5760 H 0 0 2.3183 1.0307 -2.3303 H 0 0 3.3552 2.2984 -1.6137 H 0 0 5.0639 0.8183 -1.3337 H 0 0 4.1077 -0.3773 -2.2456 H 0 0 -4.4548 -1.4371 1.3877 H 0 0 -5.0792 -1.9536 -0.1971 H 0 0 -4.0210 -3.0367 0.7386 H 0 0 -2.5079 -3.0585 -1.2348 H 0 0 -5.3125 -0.3297 -1.1881 H 0 0 -4.6184 1.1663 -1.8579 H 0 0 -4.1079 -0.4151 -2.4958 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 2 0 2 32 1 0 3 23 1 0 3 4 1 0 4 5 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 7 1 0 5 28 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 35 1 0 11 36 1 0 12 16 1 0 12 13 2 0 13 14 1 0 13 37 1 0 14 15 1 0 14 38 1 0 14 39 1 0 15 21 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 22 1 0 20 21 1 0 20 40 1 0 20 41 1 0 21 42 1 0 21 43 1 0 22 23 1 0 23 24 2 0 26 44 1 0 26 45 1 0 26 46 1 0 27 47 1 0 28 48 1 0 28 49 1 0 28 50 1 0 M CHG 2 15 1 25 -1 M END > Phyto_00840 > Senecionine N-oxide $$$$ Phyto_00841 SciTegic07211614013D 82 86 0 0 0 0 999 V2000 5.8274 -1.7316 1.1768 C 0 0 5.1356 -0.5429 1.8480 C 0 0 5.2804 -0.6935 3.3712 C 0 0 5.7999 0.7620 1.4203 C 0 0 5.5476 1.0519 -0.0556 C 0 0 4.0449 1.0919 -0.3346 C 0 0 2 0 0 0 3.8376 1.3821 -1.7969 C 0 0 4.3070 2.5220 -2.3281 O 0 0 3.2486 0.5890 -2.4927 O 0 0 3.3846 2.1681 0.5212 C 0 0 1.8887 2.2115 0.2813 C 0 0 1.2857 0.9169 -0.1935 C 0 0 1.9311 -0.2099 -0.2791 C 0 0 1.3265 -1.5101 -0.7465 C 0 0 1 0 0 0 1.9524 -1.9169 -1.5488 H 0 0 1.2973 -2.5305 0.3928 C 0 0 0.7647 -4.1300 -0.2464 Cl 0 0 -0.0935 -1.3637 -1.2919 C 0 0 -0.8226 -0.3420 -0.4258 C 0 0 1 0 0 0 -0.6431 -0.6324 0.6379 H 0 0 -0.1793 1.0126 -0.6143 C 0 0 2 0 0 0 -0.1550 1.4580 -2.0798 C 0 0 -0.8810 2.0904 0.2043 C 0 0 -2.3874 2.0736 -0.0985 C 0 0 -2.9378 0.7033 0.2855 C 0 0 2 0 0 0 -2.5337 0.5035 1.3126 H 0 0 -2.3400 -0.3798 -0.6049 C 0 0 1 0 0 0 -2.7103 -0.2271 -2.0744 C 0 0 -2.8368 -1.7472 -0.1121 C 0 0 -4.3532 -1.8196 -0.0742 C 0 0 2 0 0 0 -4.6223 -2.7831 0.4131 H 0 0 -4.9203 -1.8598 -1.3806 O 0 0 -4.9697 -0.7103 0.7586 C 0 0 2 0 0 0 -4.7672 -0.9079 1.8211 H 0 0 -6.3941 -0.7205 0.5809 O 0 0 -4.4419 0.6812 0.4202 C 0 0 1 0 0 0 -4.8256 1.5756 1.5974 C 0 0 -6.1173 1.7358 1.9255 O 0 0 -3.9664 2.1388 2.2334 O 0 0 -5.1619 1.2397 -0.8072 C 0 0 3.4222 -0.2564 0.0197 C 0 0 2 0 0 0 3.8816 -1.0320 -0.5919 H 0 0 3.6475 -0.5407 1.5017 C 0 0 6.8774 -1.7530 1.4686 H 0 0 5.3444 -2.6572 1.4898 H 0 0 5.7532 -1.6312 0.0940 H 0 0 4.7968 0.1481 3.8672 H 0 0 4.8094 -1.6231 3.6909 H 0 0 6.3377 -0.7123 3.6356 H 0 0 6.8796 0.6898 1.5931 H 0 0 5.4139 1.5845 2.0280 H 0 0 6.0117 0.2924 -0.6787 H 0 0 5.9739 2.0262 -0.3078 H 0 0 4.1495 2.6642 -3.2715 H 0 0 3.5817 1.9785 1.5800 H 0 0 3.8199 3.1456 0.2701 H 0 0 1.3978 2.5000 1.2206 H 0 0 1.6715 2.9985 -0.4481 H 0 0 2.2949 -2.6246 0.8219 H 0 0 0.6010 -2.1964 1.1619 H 0 0 -0.5965 -2.3367 -1.2125 H 0 0 -0.0606 -1.0791 -2.3370 H 0 0 0.5032 2.3203 -2.1866 H 0 0 0.2121 0.6415 -2.7017 H 0 0 -1.1629 1.7291 -2.3939 H 0 0 -0.4747 3.0699 -0.0494 H 0 0 -0.7281 1.8984 1.2680 H 0 0 -2.5573 2.2857 -1.1479 H 0 0 -2.8591 2.8572 0.4977 H 0 0 -2.5024 0.7930 -2.3973 H 0 0 -2.1225 -0.9242 -2.6716 H 0 0 -3.7710 -0.4408 -2.2058 H 0 0 -2.4353 -1.9223 0.8901 H 0 0 -2.4503 -2.5212 -0.7800 H 0 0 -5.8824 -1.9573 -1.3889 H 0 0 -6.8177 -1.5482 0.8465 H 0 0 -6.3110 2.3114 2.6780 H 0 0 -6.2358 1.2577 -0.6215 H 0 0 -4.8104 2.2523 -1.0052 H 0 0 -4.9530 0.6073 -1.6701 H 0 0 3.1404 0.2182 2.1027 H 0 0 3.2359 -1.5173 1.7658 H 0 0 1 2 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 43 1 0 2 3 1 0 2 4 1 0 3 47 1 0 3 48 1 0 3 49 1 0 4 5 1 0 4 50 1 0 4 51 1 0 5 6 1 0 5 52 1 0 5 53 1 0 6 41 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 2 0 8 54 1 0 10 11 1 0 10 55 1 0 10 56 1 0 11 12 1 0 11 57 1 0 11 58 1 0 12 21 1 0 12 13 2 0 13 14 1 0 13 41 1 0 14 15 1 0 14 16 1 0 14 18 1 0 16 17 1 0 16 59 1 0 16 60 1 0 18 19 1 0 18 61 1 0 18 62 1 0 19 20 1 0 19 27 1 0 19 21 1 0 21 22 1 0 21 23 1 0 22 63 1 0 22 64 1 0 22 65 1 0 23 24 1 0 23 66 1 0 23 67 1 0 24 25 1 0 24 68 1 0 24 69 1 0 25 26 1 0 25 36 1 0 25 27 1 0 27 28 1 0 27 29 1 0 28 70 1 0 28 71 1 0 28 72 1 0 29 30 1 0 29 73 1 0 29 74 1 0 30 31 1 0 30 32 1 0 30 33 1 0 32 75 1 0 33 34 1 0 33 35 1 0 33 36 1 0 35 76 1 0 36 37 1 0 36 40 1 0 37 38 1 0 37 39 2 0 38 77 1 0 40 78 1 0 40 79 1 0 40 80 1 0 41 42 1 0 41 43 1 0 43 81 1 0 43 82 1 0 M END > Phyto_00841 > Senegenin $$$$ Phyto_00842 SciTegic07211614013D 53 54 0 0 0 0 999 V2000 3.5240 2.9391 -1.1073 C 0 0 2.1105 2.5842 -0.7239 C 0 0 1.8828 1.7333 0.2924 C 0 0 3.0378 1.1706 1.0539 C 0 0 3.1608 -0.3286 1.1324 C 0 0 1 0 0 0 4.2799 -0.5099 1.1997 H 0 0 2.6450 -0.8539 2.4730 C 0 0 2.7109 -1.1567 -0.0431 C 0 0 1 0 0 0 3.0928 -0.4905 -1.3718 C 0 0 3.4533 -2.4059 0.0007 O 0 0 1.2546 -1.5307 -0.0702 C 0 0 0.6468 -1.6814 -1.2661 O 0 0 -0.6681 -2.2982 -1.2920 C 0 0 -1.7153 -1.3201 -0.8064 C 0 0 -2.8276 -1.8558 -0.4032 C 0 0 -4.0737 -1.2447 0.1106 C 0 0 -3.8270 0.0975 0.7216 N 0 0 -4.9301 0.2548 1.7348 C 0 0 -4.1692 1.0730 -0.3788 C 0 0 -2.9152 1.9514 -0.5467 C 0 0 -1.7293 1.1709 -0.0007 C 0 0 2 0 0 0 -0.5444 2.0396 0.0219 O 0 0 0.4975 1.4179 0.6291 C 0 0 0.2404 0.6003 1.4906 O 0 0 -1.9161 0.8244 1.0116 H 0 0 -1.3331 0.0421 -0.8806 C 0 0 -0.5956 0.3439 -1.8050 O 0 0 0.6039 -1.7433 0.9219 O 0 0 4.0601 2.0349 -1.3957 H 0 0 3.5091 3.6357 -1.9455 H 0 0 4.0252 3.4033 -0.2579 H 0 0 1.2802 3.0131 -1.2653 H 0 0 3.9760 1.5718 0.6289 H 0 0 3.0128 1.5815 2.0834 H 0 0 1.5955 -0.5836 2.5896 H 0 0 2.7460 -1.9388 2.5013 H 0 0 3.2257 -0.4136 3.2835 H 0 0 4.1755 -0.3754 -1.4224 H 0 0 2.7544 -1.1124 -2.2005 H 0 0 2.6198 0.4894 -1.4361 H 0 0 3.2380 -3.0167 -0.7174 H 0 0 -0.9005 -2.6000 -2.3164 H 0 0 -0.6679 -3.1801 -0.6488 H 0 0 -2.8395 -2.9347 -0.4403 H 0 0 -4.7875 -1.1174 -0.6945 H 0 0 -4.4977 -1.8829 0.8832 H 0 0 -4.9078 -0.5847 2.4296 H 0 0 -4.7885 1.1853 2.2846 H 0 0 -5.8925 0.2778 1.2235 H 0 0 -4.3855 0.5252 -1.2880 H 0 0 -5.0177 1.6698 -0.0590 H 0 0 -2.7518 2.1650 -1.6056 H 0 0 -3.0398 2.8853 0.0058 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 2 0 2 32 1 0 3 23 1 0 3 4 1 0 4 5 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 7 1 0 5 8 1 0 7 35 1 0 7 36 1 0 7 37 1 0 8 9 1 0 8 10 1 0 8 11 1 0 9 38 1 0 9 39 1 0 9 40 1 0 10 41 1 0 11 12 1 0 11 28 2 0 12 13 1 0 13 14 1 0 13 42 1 0 13 43 1 0 14 26 1 0 14 15 2 0 15 16 1 0 15 44 1 0 16 17 1 0 16 45 1 0 16 46 1 0 17 18 1 0 17 19 1 0 18 47 1 0 18 48 1 0 18 49 1 0 19 20 1 0 19 50 1 0 19 51 1 0 20 21 1 0 20 52 1 0 20 53 1 0 21 22 1 0 21 25 1 0 21 26 1 0 22 23 1 0 23 24 2 0 26 27 2 0 M END > Phyto_00842 > Senkirkin $$$$ Phyto_00843 SciTegic07211614013D 55 55 0 0 0 0 999 V2000 2.3537 -1.2029 1.3470 C 0 0 2.5767 -1.4502 -0.1227 C 0 0 1.7987 -2.2799 -0.7728 C 0 0 0.6850 -2.9921 -0.0494 C 0 0 -0.6323 -2.7702 -0.7952 C 0 0 -1.7310 -2.4932 0.1984 C 0 0 -1.8445 -1.3032 0.7341 C 0 0 -0.8762 -0.2116 0.3570 C 0 0 -1.5924 1.1399 0.3927 C 0 0 1 0 0 0 -0.6325 2.2124 0.9114 C 0 0 0.3211 2.6292 -0.2102 C 0 0 1.6976 2.0851 0.0731 C 0 0 2.2801 1.2936 -0.7930 C 0 0 3.6563 0.7491 -0.5075 C 0 0 3.6943 -0.7428 -0.8450 C 0 0 2.4040 2.4519 1.3527 C 0 0 -2.0553 1.5091 -1.0181 C 0 0 -3.1344 0.5252 -1.4746 C 0 0 -2.6283 2.9278 -1.0118 C 0 0 -2.7257 1.0557 1.2591 O 0 0 -2.6985 -3.5851 0.5760 C 0 0 1.5936 -0.4321 1.4745 H 0 0 2.0202 -2.1245 1.8240 H 0 0 3.2859 -0.8732 1.8055 H 0 0 1.9568 -2.4548 -1.8267 H 0 0 0.9033 -4.0592 -0.0072 H 0 0 0.5997 -2.5984 0.9634 H 0 0 -0.5294 -1.9201 -1.4696 H 0 0 -0.8790 -3.6627 -1.3704 H 0 0 -2.6314 -1.1044 1.4466 H 0 0 -0.0464 -0.2019 1.0637 H 0 0 -0.4956 -0.3948 -0.6478 H 0 0 -1.2025 3.0797 1.2447 H 0 0 -0.0579 1.8124 1.7469 H 0 0 -0.0385 2.2317 -1.1593 H 0 0 0.3645 3.7169 -0.2648 H 0 0 1.7743 1.0314 -1.7105 H 0 0 3.8915 0.8890 0.5476 H 0 0 4.3894 1.2781 -1.1164 H 0 0 4.6509 -1.1616 -0.5329 H 0 0 3.5732 -0.8752 -1.9201 H 0 0 2.1563 1.7247 2.1259 H 0 0 3.4812 2.4522 1.1859 H 0 0 2.0856 3.4443 1.6719 H 0 0 -1.2081 1.4625 -1.7023 H 0 0 -3.9816 0.5719 -0.7903 H 0 0 -3.4642 0.7882 -2.4796 H 0 0 -2.7261 -0.4854 -1.4790 H 0 0 -1.8596 3.6287 -0.6866 H 0 0 -2.9582 3.1908 -2.0169 H 0 0 -3.4755 2.9744 -0.3276 H 0 0 -2.5064 0.8248 2.1721 H 0 0 -2.3102 -4.1339 1.4339 H 0 0 -3.6619 -3.1443 0.8324 H 0 0 -2.8233 -4.2669 -0.2653 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 15 1 0 2 3 2 0 3 4 1 0 3 25 1 0 4 5 1 0 4 26 1 0 4 27 1 0 5 6 1 0 5 28 1 0 5 29 1 0 6 7 2 0 6 21 1 0 7 8 1 0 7 30 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 1 0 9 17 1 0 9 20 1 0 10 11 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 35 1 0 11 36 1 0 12 13 2 0 12 16 1 0 13 14 1 0 13 37 1 0 14 15 1 0 14 38 1 0 14 39 1 0 15 40 1 0 15 41 1 0 16 42 1 0 16 43 1 0 16 44 1 0 17 18 1 0 17 19 1 0 17 45 1 0 18 46 1 0 18 47 1 0 18 48 1 0 19 49 1 0 19 50 1 0 19 51 1 0 20 52 1 0 21 53 1 0 21 54 1 0 21 55 1 0 M END > Phyto_00843 > Serratol $$$$ Phyto_00844 SciTegic07211614013D 44 49 0 0 0 0 999 V2000 0.2013 -1.9003 -1.5486 C 0 0 0.6200 -0.8711 -0.4747 C 0 0 1 0 0 0 0.8653 0.1122 -0.8759 H 0 0 -0.6194 -0.8665 0.4775 C 0 0 2 0 0 0 -0.8706 0.1139 0.8824 H 0 0 -0.2013 -1.8884 1.5620 C 0 0 1.2194 -1.6833 1.7036 O 0 0 1.7458 -1.4756 0.3829 C 0 0 2 0 0 0 2.0649 -2.4272 -0.0423 H 0 0 2.9127 -0.5238 0.4407 C 0 0 3.9696 -0.6744 -0.4375 C 0 0 5.0415 0.2022 -0.3891 C 0 0 5.0554 1.2280 0.5527 C 0 0 3.9949 1.3699 1.4328 C 0 0 2.9265 0.4946 1.3756 C 0 0 6.2084 1.9429 0.4021 O 0 0 6.7073 1.5973 -0.9036 C 0 0 6.1858 0.2743 -1.1297 O 0 0 -1.7460 -1.4796 -0.3728 C 0 0 2 0 0 0 -2.0641 -2.4273 0.0619 H 0 0 -1.2196 -1.6971 -1.6918 O 0 0 -2.9136 -0.5290 -0.4378 C 0 0 -3.9667 -0.6686 0.4467 C 0 0 -5.0392 0.2068 0.3915 C 0 0 -5.0575 1.2205 -0.5633 C 0 0 -4.0007 1.3514 -1.4497 C 0 0 -2.9318 0.4772 -1.3857 C 0 0 -6.2101 1.9369 -0.4170 O 0 0 -6.7033 1.6079 0.8951 C 0 0 -6.1803 0.2881 1.1360 O 0 0 0.4102 -2.9145 -1.2084 H 0 0 0.7128 -1.7011 -2.4903 H 0 0 -0.4096 -2.9054 1.2295 H 0 0 -0.7130 -1.6823 2.5021 H 0 0 3.9583 -1.4735 -1.1638 H 0 0 4.0030 2.1646 2.1641 H 0 0 2.1010 0.6063 2.0629 H 0 0 6.3293 2.2914 -1.6542 H 0 0 7.7972 1.5849 -0.9063 H 0 0 -3.9520 -1.4584 1.1832 H 0 0 -4.0123 2.1366 -2.1911 H 0 0 -2.1092 0.5804 -2.0779 H 0 0 -6.3224 2.3118 1.6351 H 0 0 -7.7932 1.5952 0.9026 H 0 0 1 21 1 0 1 2 1 0 1 31 1 0 1 32 1 0 2 3 1 0 2 8 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 19 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 35 1 0 12 18 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 14 36 1 0 15 37 1 0 16 17 1 0 17 18 1 0 17 38 1 0 17 39 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 27 1 0 22 23 2 0 23 24 1 0 23 40 1 0 24 30 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 26 41 1 0 27 42 1 0 28 29 1 0 29 30 1 0 29 43 1 0 29 44 1 0 M END > Phyto_00844 > Sesamin $$$$ Phyto_00845 SciTegic07211614013D 16 17 0 0 0 0 999 V2000 -2.6671 0.3645 0.2583 C 0 0 -2.0978 -0.9042 -0.1154 O 0 0 -0.7445 -0.7265 -0.0612 C 0 0 -0.4749 0.6397 -0.0667 C 0 0 -1.6582 1.3179 -0.1242 O 0 0 0.8361 1.0847 -0.0185 C 0 0 1.8769 0.1701 0.0355 C 0 0 1.6059 -1.1901 0.0414 C 0 0 0.2986 -1.6364 -0.0071 C 0 0 3.1637 0.6069 0.0832 O 0 0 -3.5921 0.5453 -0.2891 H 0 0 -2.8431 0.4036 1.3333 H 0 0 1.0476 2.1438 -0.0233 H 0 0 2.4174 -1.9015 0.0834 H 0 0 0.0901 -2.6961 -0.0024 H 0 0 3.5724 0.7222 -0.7855 H 0 0 1 5 1 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 3 9 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 7 10 1 0 8 9 2 0 8 14 1 0 9 15 1 0 10 16 1 0 M END > Phyto_00845 > Sesamol $$$$ Phyto_00846 SciTegic07211614013D 45 50 0 0 0 0 999 V2000 0.4781 2.1031 -1.1314 C 0 0 0.0762 0.6472 -0.7935 C 0 0 1 0 0 0 0.0767 -0.0130 -1.6608 H 0 0 1.1318 0.2571 0.2874 C 0 0 2 0 0 0 1.4648 -0.7784 0.2170 H 0 0 0.3481 0.5817 1.6085 C 0 0 -1.0167 0.2298 1.3012 O 0 0 -1.2681 0.6656 -0.0446 C 0 0 2 0 0 0 -1.6736 1.6774 -0.0365 H 0 0 -2.1893 -0.2239 -0.6788 O 0 0 -3.4842 -0.1678 -0.2675 C 0 0 -4.4303 -1.0035 -0.8411 C 0 0 -5.7495 -0.9465 -0.4221 C 0 0 -6.1225 -0.0491 0.5754 C 0 0 -5.1738 0.7844 1.1449 C 0 0 -3.8569 0.7213 0.7297 C 0 0 -7.4616 -0.1866 0.8072 O 0 0 -7.9803 -0.8853 -0.3399 C 0 0 -6.8539 -1.6458 -0.8153 O 0 0 2.2585 1.2886 0.1009 C 0 0 2 0 0 0 2.3381 1.9148 0.9896 H 0 0 1.9174 2.1006 -1.0358 O 0 0 3.5657 0.5802 -0.1447 C 0 0 4.4234 0.3300 0.9102 C 0 0 5.6259 -0.3208 0.6867 C 0 0 5.9673 -0.7220 -0.6025 C 0 0 5.1028 -0.4678 -1.6549 C 0 0 3.9020 0.1767 -1.4235 C 0 0 7.1862 -1.3350 -0.5603 O 0 0 7.4011 -1.6684 0.8239 C 0 0 6.6310 -0.6824 1.5366 O 0 0 0.1624 2.3621 -2.1420 H 0 0 0.0481 2.7960 -0.4082 H 0 0 0.4246 1.6419 1.8496 H 0 0 0.7229 -0.0248 2.4329 H 0 0 -4.1388 -1.6989 -1.6142 H 0 0 -5.4625 1.4806 1.9184 H 0 0 -3.1183 1.3686 1.1788 H 0 0 -8.3137 -0.1788 -1.1001 H 0 0 -8.7957 -1.5484 -0.0510 H 0 0 4.1562 0.6424 1.9089 H 0 0 5.3649 -0.7779 -2.6556 H 0 0 3.2271 0.3697 -2.2444 H 0 0 7.0316 -2.6712 1.0382 H 0 0 8.4582 -1.5886 1.0774 H 0 0 1 22 1 0 1 2 1 0 1 32 1 0 1 33 1 0 2 3 1 0 2 8 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 20 1 0 6 7 1 0 6 34 1 0 6 35 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 36 1 0 13 19 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 15 37 1 0 16 38 1 0 17 18 1 0 18 19 1 0 18 39 1 0 18 40 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 28 1 0 23 24 2 0 24 25 1 0 24 41 1 0 25 31 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 27 42 1 0 28 43 1 0 29 30 1 0 30 31 1 0 30 44 1 0 30 45 1 0 M END > Phyto_00846 > Sesamolin $$$$ Phyto_00847 SciTegic07211614013D 53 56 0 0 0 0 999 V2000 -1.6594 -2.9939 -1.3242 C 0 0 -2.2448 -2.3755 -0.0530 C 0 0 1 0 0 0 -1.4172 -1.3028 0.6755 C 0 0 1 0 0 0 -1.2155 -1.5956 1.7058 H 0 0 -0.1100 -1.0521 -0.0716 C 0 0 1 0 0 0 0.4981 -1.9566 -0.0559 H 0 0 -0.4061 -0.6906 -1.4468 O 0 0 -1.3067 0.2894 -1.6352 C 0 0 -2.1999 0.6298 -0.7050 C 0 0 -2.2924 -0.0333 0.6380 C 0 0 1 0 0 0 -3.7264 -0.5958 0.8092 C 0 0 1 0 0 0 -4.4586 0.0929 0.3877 H 0 0 -3.7138 -1.9220 0.0214 C 0 0 2 0 0 0 -4.4110 -2.0225 -0.8104 H 0 0 -3.2344 -3.0935 0.6856 O 0 0 -4.0065 -0.8375 2.1895 O 0 0 -1.9611 0.8770 1.6885 O 0 0 -3.1096 1.6734 -1.0005 C 0 0 -3.0631 2.2336 -2.0796 O 0 0 -4.0283 2.0468 -0.0856 O 0 0 -4.9143 3.1067 -0.4510 C 0 0 0.6033 0.0135 0.5590 O 0 0 1.8958 0.2581 0.0007 C 0 0 1 0 0 0 1.8019 0.4321 -1.0712 H 0 0 2.5142 1.4906 0.6658 C 0 0 1 0 0 0 2.5710 1.3333 1.7429 H 0 0 3.9228 1.7107 0.1055 C 0 0 2 0 0 0 3.8619 1.9187 -0.9627 H 0 0 4.7557 0.4461 0.3363 C 0 0 1 0 0 0 4.8580 0.2678 1.4068 H 0 0 4.0506 -0.7461 -0.3158 C 0 0 2 0 0 0 3.9849 -0.5855 -1.3919 H 0 0 2.7353 -0.8757 0.2278 O 0 0 4.8456 -2.0235 -0.0381 C 0 0 4.2523 -3.1163 -0.7421 O 0 0 6.0495 0.6131 -0.2470 O 0 0 4.5357 2.8153 0.7735 O 0 0 1.7058 2.6369 0.3926 O 0 0 -1.4981 -2.2128 -2.0672 H 0 0 -0.7095 -3.4745 -1.0903 H 0 0 -2.3536 -3.7348 -1.7208 H 0 0 -1.3071 0.8210 -2.5753 H 0 0 -4.8914 -1.1905 2.3553 H 0 0 -2.5288 1.6590 1.7249 H 0 0 -5.6002 3.3070 0.3721 H 0 0 -4.3362 4.0047 -0.6689 H 0 0 -5.4824 2.8169 -1.3350 H 0 0 4.8359 -2.2322 1.0317 H 0 0 5.8744 -1.8911 -0.3731 H 0 0 4.7055 -3.9605 -0.6119 H 0 0 6.5537 1.3524 0.1195 H 0 0 4.0566 3.6495 0.6750 H 0 0 0.7976 2.5639 0.7165 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 13 1 0 2 15 1 0 2 3 1 0 3 4 1 0 3 10 1 0 3 5 1 0 5 6 1 0 5 7 1 0 5 22 1 0 7 8 1 0 8 9 2 0 8 42 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 13 1 0 11 16 1 0 13 14 1 0 13 15 1 0 16 43 1 0 17 44 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 45 1 0 21 46 1 0 21 47 1 0 22 23 1 0 23 24 1 0 23 33 1 0 23 25 1 0 25 26 1 0 25 27 1 0 25 38 1 0 27 28 1 0 27 29 1 0 27 37 1 0 29 30 1 0 29 31 1 0 29 36 1 0 31 32 1 0 31 33 1 0 31 34 1 0 34 35 1 0 34 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 37 52 1 0 38 53 1 0 M END > Phyto_00847 > Sesamoside $$$$ Phyto_00848 SciTegic07211614013D 54 56 0 0 0 0 999 V2000 -1.9215 -2.3990 -1.4732 C 0 0 -2.3409 -2.3302 -0.0034 C 0 0 2 0 0 0 -3.8173 -1.8636 0.1039 C 0 0 -3.8129 -0.5654 0.9368 C 0 0 2 0 0 0 -4.5526 0.1376 0.5538 H 0 0 -2.3821 0.0024 0.7569 C 0 0 1 0 0 0 -2.1079 0.6574 1.5839 H 0 0 -1.5072 -1.2675 0.7334 C 0 0 2 0 0 0 -1.2851 -1.5953 1.7490 H 0 0 -0.2150 -0.9917 -0.0306 C 0 0 1 0 0 0 0.3919 -1.8967 -0.0579 H 0 0 -0.5378 -0.5824 -1.3862 O 0 0 -1.4406 0.4042 -1.5224 C 0 0 -2.3153 0.7120 -0.5637 C 0 0 -3.2297 1.7653 -0.8048 C 0 0 -3.2041 2.3626 -1.8644 O 0 0 -4.1298 2.1069 0.1406 O 0 0 -5.0219 3.1791 -0.1703 C 0 0 0.5121 0.0509 0.6223 O 0 0 1.7955 0.3108 0.0502 C 0 0 1 0 0 0 1.6837 0.5192 -1.0138 H 0 0 2.4282 1.5201 0.7437 C 0 0 1 0 0 0 2.5030 1.3282 1.8141 H 0 0 3.8276 1.7552 0.1669 C 0 0 2 0 0 0 3.7493 1.9959 -0.8933 H 0 0 4.6611 0.4822 0.3431 C 0 0 1 0 0 0 4.7809 0.2694 1.4054 H 0 0 3.9421 -0.6870 -0.3350 C 0 0 2 0 0 0 3.8588 -0.4918 -1.4041 H 0 0 2.6360 -0.8315 0.2265 O 0 0 4.7386 -1.9742 -0.1119 C 0 0 4.1311 -3.0426 -0.8409 O 0 0 5.9453 0.6654 -0.2564 O 0 0 4.4537 2.8381 0.8579 O 0 0 1.6189 2.6764 0.5199 O 0 0 -4.0661 -0.8544 2.3131 O 0 0 -2.1660 -3.6059 0.6164 O 0 0 -0.8408 -2.5262 -1.5371 H 0 0 -2.4157 -3.2438 -1.9529 H 0 0 -2.2091 -1.4761 -1.9767 H 0 0 -4.4042 -2.6300 0.6101 H 0 0 -4.2303 -1.6706 -0.8862 H 0 0 -1.4584 0.9688 -2.4428 H 0 0 -5.6076 2.9202 -1.0524 H 0 0 -5.6912 3.3509 0.6727 H 0 0 -4.4474 4.0840 -0.3683 H 0 0 5.7620 -1.8330 -0.4594 H 0 0 4.7459 -2.2174 0.9506 H 0 0 4.5844 -3.8914 -0.7457 H 0 0 6.4555 1.3946 0.1219 H 0 0 3.9746 3.6755 0.7930 H 0 0 0.7159 2.5954 0.8561 H 0 0 -4.9478 -1.2127 2.4841 H 0 0 -2.6668 -4.3189 0.1970 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 8 1 0 2 3 1 0 2 37 1 0 3 4 1 0 3 41 1 0 3 42 1 0 4 5 1 0 4 6 1 0 4 36 1 0 6 7 1 0 6 14 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 19 1 0 12 13 1 0 13 14 2 0 13 43 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 44 1 0 18 45 1 0 18 46 1 0 19 20 1 0 20 21 1 0 20 30 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 35 1 0 24 25 1 0 24 26 1 0 24 34 1 0 26 27 1 0 26 28 1 0 26 33 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 31 47 1 0 31 48 1 0 32 49 1 0 33 50 1 0 34 51 1 0 35 52 1 0 36 53 1 0 37 54 1 0 M END > Phyto_00848 > Shanzhiside methyl ester $$$$ Phyto_00849 SciTegic07211614013D 22 22 0 0 0 0 999 V2000 -0.3271 -1.2589 0.0090 C 0 0 1.1419 -1.0107 0.3580 C 0 0 2 0 0 0 1.2187 -0.6505 1.3839 H 0 0 1.6984 0.0474 -0.6026 C 0 0 1 0 0 0 1.4867 -0.2443 -1.6313 H 0 0 1.0243 1.3859 -0.2944 C 0 0 1 0 0 0 1.2703 2.1032 -1.0774 H 0 0 -0.4653 1.2121 -0.2327 C 0 0 -1.0611 0.0462 -0.0949 C 0 0 -2.5295 0.0205 -0.0461 C 0 0 -3.1585 1.0573 -0.1272 O 0 0 -3.1790 -1.1530 0.0887 O 0 0 1.4964 1.8759 0.9622 O 0 0 3.1105 0.1675 -0.4187 O 0 0 1.8811 -2.2252 0.2149 O 0 0 -0.7849 -1.8700 0.7868 H 0 0 -0.3862 -1.7837 -0.9445 H 0 0 -1.0841 2.0942 -0.3055 H 0 0 -4.1450 -1.1195 0.1160 H 0 0 1.1113 2.7235 1.2237 H 0 0 3.5281 0.8211 -0.9960 H 0 0 1.5716 -2.9434 0.7838 H 0 0 1 9 1 0 1 2 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 4 1 0 2 15 1 0 4 5 1 0 4 6 1 0 4 14 1 0 6 7 1 0 6 8 1 0 6 13 1 0 8 9 2 0 8 18 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 19 1 0 13 20 1 0 14 21 1 0 15 22 1 0 M END > Phyto_00849 > Shikimic acid $$$$ Phyto_00850 SciTegic07211614013D 37 38 0 0 0 0 999 V2000 4.3460 0.7745 2.1662 C 0 0 4.9246 0.2184 0.8907 C 0 0 4.1391 -0.3426 0.0051 C 0 0 2.6456 -0.3268 0.2052 C 0 0 1.9726 0.2849 -1.0251 C 0 0 2 0 0 0 2.3956 1.2707 -1.2182 H 0 0 0.4919 0.4138 -0.7758 C 0 0 -0.0706 1.6310 -0.7164 C 0 0 -1.5196 1.7743 -0.4727 C 0 0 -2.0729 2.8405 -0.6616 O 0 0 -2.2876 0.6093 0.0018 C 0 0 -3.5788 0.7490 0.5082 C 0 0 -4.2745 -0.3810 0.9504 C 0 0 -3.7023 -1.6180 0.8912 C 0 0 -2.4084 -1.7823 0.3859 C 0 0 -1.6962 -0.6703 -0.0607 C 0 0 -0.3305 -0.7998 -0.5993 C 0 0 0.1142 -1.8929 -0.8926 O 0 0 -1.8501 -3.0159 0.3313 O 0 0 -4.1591 1.9723 0.5664 O 0 0 2.1933 -0.5583 -2.1575 O 0 0 6.4069 0.3078 0.6339 C 0 0 3.7849 -0.0055 2.6810 H 0 0 5.1535 1.1255 2.8088 H 0 0 3.6811 1.6057 1.9315 H 0 0 4.5619 -0.8165 -0.8685 H 0 0 2.4032 0.2684 1.0856 H 0 0 2.2871 -1.3465 0.3461 H 0 0 0.5409 2.5115 -0.8475 H 0 0 -5.2747 -0.2730 1.3432 H 0 0 -4.2542 -2.4793 1.2376 H 0 0 -2.0191 -3.4879 -0.4956 H 0 0 -4.0004 2.4438 1.3956 H 0 0 1.8421 -1.4535 -2.0557 H 0 0 6.6301 1.2396 0.1143 H 0 0 6.9422 0.2839 1.5831 H 0 0 6.7205 -0.5355 0.0185 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 4 28 1 0 5 6 1 0 5 7 1 0 5 21 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 29 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 20 1 0 13 14 2 0 13 30 1 0 14 15 1 0 14 31 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 19 32 1 0 20 33 1 0 21 34 1 0 22 35 1 0 22 36 1 0 22 37 1 0 M END > Phyto_00850 > Shikonin $$$$ Phyto_00851 SciTegic07211614013D 44 44 0 0 0 0 999 V2000 -9.2653 -0.7380 -1.0763 C 0 0 -8.0248 -0.8224 -0.1848 C 0 0 -6.9246 0.0747 -0.7554 C 0 0 -5.6841 -0.0097 0.1361 C 0 0 -4.5839 0.8874 -0.4346 C 0 0 -3.3620 0.8043 0.4436 C 0 0 -2.1829 0.4682 -0.0837 C 0 0 -0.9970 0.3875 0.7686 C 0 0 -1.0852 0.6261 1.9549 O 0 0 0.3343 0.0081 0.1732 C 0 0 1.3997 -0.0026 1.2713 C 0 0 2.7310 -0.3820 0.6759 C 0 0 3.5735 0.5997 0.1884 C 0 0 4.7978 0.2524 -0.3597 C 0 0 5.1762 -1.0854 -0.4180 C 0 0 4.3271 -2.0644 0.0724 C 0 0 3.1046 -1.7117 0.6128 C 0 0 6.3766 -1.4313 -0.9555 O 0 0 5.6279 1.2170 -0.8393 O 0 0 5.1738 2.5687 -0.7465 C 0 0 -10.0491 -1.3771 -0.6698 H 0 0 -9.6184 0.2927 -1.1109 H 0 0 -9.0122 -1.0693 -2.0834 H 0 0 -7.6717 -1.8530 -0.1502 H 0 0 -8.2779 -0.4910 0.8223 H 0 0 -7.2777 1.1054 -0.7900 H 0 0 -6.6715 -0.2566 -1.7625 H 0 0 -5.3310 -1.0403 0.1707 H 0 0 -5.9372 0.3217 1.1432 H 0 0 -4.9370 1.9181 -0.4692 H 0 0 -4.3308 0.5561 -1.4417 H 0 0 -3.4405 1.0166 1.4996 H 0 0 -2.1045 0.2559 -1.1397 H 0 0 0.6095 0.7328 -0.5930 H 0 0 0.2632 -0.9836 -0.2736 H 0 0 1.1245 -0.7274 2.0375 H 0 0 1.4708 0.9891 1.7181 H 0 0 3.2772 1.6372 0.2345 H 0 0 4.6185 -3.1035 0.0284 H 0 0 2.4416 -2.4761 0.9903 H 0 0 6.3469 -1.6029 -1.9067 H 0 0 5.0023 2.8233 0.2994 H 0 0 5.9287 3.2351 -1.1637 H 0 0 4.2438 2.6787 -1.3044 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 24 1 0 2 25 1 0 3 4 1 0 3 26 1 0 3 27 1 0 4 5 1 0 4 28 1 0 4 29 1 0 5 6 1 0 5 30 1 0 5 31 1 0 6 7 2 0 6 32 1 0 7 8 1 0 7 33 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 36 1 0 11 37 1 0 12 17 1 0 12 13 2 0 13 14 1 0 13 38 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 18 1 0 16 17 2 0 16 39 1 0 17 40 1 0 18 41 1 0 19 20 1 0 20 42 1 0 20 43 1 0 20 44 1 0 M END > Phyto_00851 > 6-Shogaol $$$$ Phyto_00852 SciTegic07211614013D 57 61 0 0 0 0 999 V2000 7.8215 1.0923 1.8676 C 0 0 7.8185 1.4536 0.4850 O 0 0 6.6808 1.2024 -0.2164 C 0 0 6.6078 1.5291 -1.5670 C 0 0 5.4462 1.2716 -2.2772 C 0 0 4.3650 0.6862 -1.6451 C 0 0 4.4355 0.3668 -0.3018 C 0 0 5.5915 0.6211 0.4125 C 0 0 3.2518 -0.2655 0.3838 C 0 0 2 0 0 0 3.2832 -0.0448 1.4507 H 0 0 3.2797 -1.7847 0.1684 C 0 0 2 0 0 0 3.2419 -2.0055 -0.8983 H 0 0 2.1371 -2.3509 0.8194 O 0 0 0.9442 -1.7292 0.6123 C 0 0 0.8950 -0.4317 0.1169 C 0 0 2.0383 0.2447 -0.1794 O 0 0 -0.3317 0.1828 -0.0867 C 0 0 -1.5013 -0.4905 0.2112 C 0 0 -1.4523 -1.7818 0.7027 C 0 0 -0.2335 -2.4015 0.9033 C 0 0 -2.8324 0.1818 -0.0059 C 0 0 2 0 0 0 -2.7297 0.9544 -0.7679 H 0 0 -3.3061 0.8184 1.3088 C 0 0 2 0 0 0 -3.3992 0.0531 2.0794 H 0 0 -4.6609 1.4487 1.0399 C 0 0 -4.9679 2.5255 1.5085 O 0 0 -5.5800 0.6894 0.1851 C 0 0 -6.9307 1.0567 0.0820 C 0 0 -7.7733 0.3314 -0.7418 C 0 0 -7.2835 -0.7560 -1.4542 C 0 0 -5.9474 -1.1239 -1.3565 C 0 0 -5.0880 -0.4138 -0.5373 C 0 0 -3.7904 -0.7857 -0.4346 O 0 0 -8.1174 -1.4628 -2.2578 O 0 0 -7.4066 2.1143 0.7850 O 0 0 -2.3764 1.8196 1.7274 O 0 0 4.5590 -2.3680 0.7717 C 0 0 4.6227 -3.7678 0.4915 O 0 0 7.6741 2.1003 -2.1886 O 0 0 7.0315 1.6351 2.3866 H 0 0 7.6490 0.0203 1.9633 H 0 0 8.7860 1.3458 2.3073 H 0 0 5.3869 1.5242 -3.3256 H 0 0 3.4617 0.4820 -2.2008 H 0 0 5.6454 0.3669 1.4608 H 0 0 -0.3729 1.1900 -0.4742 H 0 0 -2.3681 -2.3072 0.9298 H 0 0 -0.1980 -3.4103 1.2875 H 0 0 -8.8137 0.6081 -0.8275 H 0 0 -5.5793 -1.9694 -1.9187 H 0 0 -8.1594 -1.1350 -3.1666 H 0 0 -7.7415 1.8846 1.6625 H 0 0 -2.6185 2.2605 2.5533 H 0 0 5.4257 -1.8705 0.3363 H 0 0 4.5553 -2.2132 1.8507 H 0 0 5.4098 -4.2043 0.8451 H 0 0 8.2891 1.4641 -2.5787 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 39 1 0 5 6 2 0 5 43 1 0 6 7 1 0 6 44 1 0 7 8 2 0 7 9 1 0 8 45 1 0 9 10 1 0 9 16 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 37 1 0 13 14 1 0 14 20 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 17 46 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 47 1 0 20 48 1 0 21 22 1 0 21 33 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 36 1 0 25 26 2 0 25 27 1 0 27 32 1 0 27 28 2 0 28 29 1 0 28 35 1 0 29 30 2 0 29 49 1 0 30 31 1 0 30 34 1 0 31 32 2 0 31 50 1 0 32 33 1 0 34 51 1 0 35 52 1 0 36 53 1 0 37 38 1 0 37 54 1 0 37 55 1 0 38 56 1 0 39 57 1 0 M END > Phyto_00852 > Silybin A $$$$ Phyto_00853 SciTegic07211614013D 57 61 0 0 0 0 999 V2000 -7.5969 -0.5486 2.6588 C 0 0 -7.6910 0.6209 1.8429 O 0 0 -6.6308 0.8990 1.0379 C 0 0 -6.6547 2.0219 0.2164 C 0 0 -5.5722 2.3007 -0.6024 C 0 0 -4.4693 1.4672 -0.5978 C 0 0 -4.4479 0.3484 0.2142 C 0 0 -5.5246 0.0645 1.0335 C 0 0 -3.2456 -0.5602 0.2107 C 0 0 1 0 0 0 -3.2368 -1.1615 1.1198 H 0 0 -3.2941 -1.4793 -1.0173 C 0 0 1 0 0 0 -3.2969 -0.8781 -1.9265 H 0 0 -2.1333 -2.3172 -0.9960 O 0 0 -0.9436 -1.7051 -0.7458 C 0 0 -0.9014 -0.4410 -0.1699 C 0 0 -2.0490 0.2227 0.1381 O 0 0 0.3223 0.1587 0.0884 C 0 0 1.4961 -0.5007 -0.2235 C 0 0 1.4541 -1.7594 -0.7939 C 0 0 0.2383 -2.3631 -1.0527 C 0 0 2.8241 0.1532 0.0591 C 0 0 2 0 0 0 2.7089 0.8766 0.8662 H 0 0 3.3215 0.8701 -1.2046 C 0 0 2 0 0 0 3.4251 0.1550 -2.0206 H 0 0 4.6724 1.4786 -0.8735 C 0 0 4.9890 2.5820 -1.2677 O 0 0 5.5754 0.6647 -0.0523 C 0 0 6.9253 1.0196 0.0946 C 0 0 7.7527 0.2409 0.8843 C 0 0 7.2475 -0.8844 1.5233 C 0 0 5.9135 -1.2439 1.3768 C 0 0 5.0692 -0.4803 0.5909 C 0 0 3.7730 -0.8419 0.4424 O 0 0 8.0654 -1.6404 2.2980 O 0 0 7.4152 2.1173 -0.5332 O 0 0 2.4016 1.8994 -1.5740 O 0 0 -4.5560 -2.3430 -0.9659 C 0 0 -4.6561 -3.1118 -2.1663 O 0 0 -7.7379 2.8441 0.2175 O 0 0 -7.4734 -1.4257 2.0236 H 0 0 -6.7389 -0.4588 3.3250 H 0 0 -8.5066 -0.6533 3.2500 H 0 0 -5.5881 3.1718 -1.2407 H 0 0 -3.6242 1.6882 -1.2329 H 0 0 -5.5037 -0.8078 1.6699 H 0 0 0.3578 1.1421 0.5335 H 0 0 2.3731 -2.2718 -1.0373 H 0 0 0.2082 -3.3464 -1.4984 H 0 0 8.7923 0.5081 1.0038 H 0 0 5.5346 -2.1223 1.8781 H 0 0 8.0928 -1.3667 3.2251 H 0 0 7.3509 2.9297 -0.0125 H 0 0 2.6587 2.3910 -2.3661 H 0 0 -4.5026 -3.0136 -0.1083 H 0 0 -5.4319 -1.7012 -0.8714 H 0 0 -5.4346 -3.6843 -2.2029 H 0 0 -7.6862 3.5620 0.8634 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 39 1 0 5 6 2 0 5 43 1 0 6 7 1 0 6 44 1 0 7 8 2 0 7 9 1 0 8 45 1 0 9 10 1 0 9 16 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 37 1 0 13 14 1 0 14 20 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 17 46 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 47 1 0 20 48 1 0 21 22 1 0 21 33 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 36 1 0 25 26 2 0 25 27 1 0 27 32 1 0 27 28 2 0 28 29 1 0 28 35 1 0 29 30 2 0 29 49 1 0 30 31 1 0 30 34 1 0 31 32 2 0 31 50 1 0 32 33 1 0 34 51 1 0 35 52 1 0 36 53 1 0 37 38 1 0 37 54 1 0 37 55 1 0 38 56 1 0 39 57 1 0 M END > Phyto_00853 > Silybin B $$$$ Phyto_00854 SciTegic07211614013D 57 61 0 0 0 0 999 V2000 -7.9769 -0.0835 1.5513 C 0 0 -7.3071 -1.3282 1.3416 O 0 0 -6.0865 -1.2795 0.7440 C 0 0 -5.3776 -2.4537 0.5092 C 0 0 -4.1341 -2.3987 -0.0996 C 0 0 -3.6028 -1.1797 -0.4774 C 0 0 -4.3046 -0.0126 -0.2391 C 0 0 -5.5457 -0.0604 0.3679 C 0 0 -3.7180 1.3141 -0.6474 C 0 0 1 0 0 0 -4.5041 2.0568 -0.7837 H 0 0 -2.6806 1.7984 0.3931 C 0 0 1 0 0 0 -2.8819 1.3671 1.3737 H 0 0 -1.3850 1.2582 -0.1810 C 0 0 -1.6388 0.9078 -1.4987 C 0 0 -2.9295 1.1766 -1.8418 O 0 0 -0.6037 0.3630 -2.2629 C 0 0 0.6525 0.1914 -1.7095 C 0 0 0.8896 0.5467 -0.3943 C 0 0 -0.1326 1.0824 0.3681 C 0 0 2.2593 0.3567 0.2047 C 0 0 2 0 0 0 2.1728 0.2597 1.2869 H 0 0 3.1389 1.5696 -0.1324 C 0 0 2 0 0 0 3.2204 1.6799 -1.2138 H 0 0 4.5099 1.3098 0.4657 C 0 0 5.1479 2.1902 1.0054 O 0 0 5.0243 -0.0598 0.3574 C 0 0 6.3674 -0.3454 0.6476 C 0 0 6.8239 -1.6480 0.5492 C 0 0 5.9562 -2.6622 0.1639 C 0 0 4.6269 -2.3846 -0.1295 C 0 0 4.1501 -1.0891 -0.0396 C 0 0 2.8555 -0.8234 -0.3333 O 0 0 6.4116 -3.9370 0.0735 O 0 0 7.2115 0.6477 1.0220 O 0 0 2.5755 2.7528 0.4375 O 0 0 -0.8301 0.0059 -3.5554 O 0 0 -2.6510 3.3264 0.4665 C 0 0 -1.6682 3.7386 1.4185 O 0 0 -5.9040 -3.6525 0.8769 O 0 0 -7.3648 0.5559 2.1874 H 0 0 -8.1399 0.4076 0.5920 H 0 0 -8.9370 -0.2645 2.0346 H 0 0 -3.5819 -3.3086 -0.2829 H 0 0 -2.6354 -1.1386 -0.9559 H 0 0 -6.0940 0.8524 0.5486 H 0 0 1.4505 -0.2253 -2.3060 H 0 0 0.0506 1.3635 1.3947 H 0 0 7.8555 -1.8765 0.7726 H 0 0 3.9636 -3.1828 -0.4283 H 0 0 6.3281 -4.4435 0.8929 H 0 0 7.2440 0.7972 1.9768 H 0 0 3.0847 3.5555 0.2605 H 0 0 -0.6643 0.7131 -4.1937 H 0 0 -2.4004 3.7324 -0.5135 H 0 0 -3.6303 3.6944 0.7727 H 0 0 -1.5944 4.6977 1.5174 H 0 0 -6.4409 -4.0732 0.1914 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 39 1 0 5 6 2 0 5 43 1 0 6 7 1 0 6 44 1 0 7 8 2 0 7 9 1 0 8 45 1 0 9 10 1 0 9 15 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 37 1 0 13 19 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 16 36 1 0 17 18 1 0 17 46 1 0 18 19 2 0 18 20 1 0 19 47 1 0 20 21 1 0 20 32 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 35 1 0 24 25 2 0 24 26 1 0 26 31 1 0 26 27 2 0 27 28 1 0 27 34 1 0 28 29 2 0 28 48 1 0 29 30 1 0 29 33 1 0 30 31 2 0 30 49 1 0 31 32 1 0 33 50 1 0 34 51 1 0 35 52 1 0 36 53 1 0 37 38 1 0 37 54 1 0 37 55 1 0 38 56 1 0 39 57 1 0 M END > Phyto_00854 > Silychristin $$$$ Phyto_00855 SciTegic07211614013D 57 62 0 0 0 0 999 V2000 -6.5764 -2.0550 0.7250 C 0 0 -5.4638 -2.9517 0.7157 O 0 0 -4.2494 -2.4255 0.4028 C 0 0 -3.1224 -3.2412 0.3747 C 0 0 -1.8873 -2.7003 0.0553 C 0 0 -1.7767 -1.3532 -0.2345 C 0 0 -2.8964 -0.5427 -0.2062 C 0 0 -4.1307 -1.0749 0.1168 C 0 0 -2.7700 0.9254 -0.5220 C 0 0 2 0 0 0 -3.7249 1.2996 -0.8913 H 0 0 -1.6955 1.1240 -1.5972 C 0 0 1 0 0 0 -1.4948 0.2083 -2.1534 H 0 0 -2.1541 2.2954 -2.5022 C 0 0 -1.5862 3.4968 -1.9619 O 0 0 -0.8923 3.1796 -0.7329 C 0 0 2 0 0 0 -0.4176 1.7165 -0.9557 C 0 0 1 0 0 0 0.4360 1.6544 -1.6308 H 0 0 -0.1224 1.0587 0.3630 C 0 0 -1.0992 1.0313 1.2610 C 0 0 -2.3821 1.6889 0.7557 C 0 0 1 0 0 0 -3.1764 1.6778 1.5021 H 0 0 -1.9793 3.0977 0.3377 C 0 0 -2.4850 4.0827 0.8199 O 0 0 1.2272 0.4544 0.6535 C 0 0 2 0 0 0 1.2013 -0.0453 1.6218 H 0 0 2.2904 1.5622 0.6768 C 0 0 2 0 0 0 2.3134 2.0750 -0.2847 H 0 0 3.6286 0.8947 0.9390 C 0 0 4.4556 1.3908 1.6759 O 0 0 3.8706 -0.3810 0.2561 C 0 0 5.1552 -0.9456 0.2275 C 0 0 5.3542 -2.1545 -0.4157 C 0 0 4.2877 -2.8008 -1.0279 C 0 0 3.0148 -2.2445 -1.0065 C 0 0 2.7941 -1.0356 -0.3713 C 0 0 1.5539 -0.4927 -0.3633 O 0 0 4.4914 -3.9873 -1.6536 O 0 0 6.1939 -0.3107 0.8250 O 0 0 1.9991 2.4944 1.7200 O 0 0 0.1664 4.0807 -0.4025 O 0 0 -3.2329 -4.5664 0.6596 O 0 0 -6.4015 -1.2665 1.4570 H 0 0 -6.6949 -1.6127 -0.2642 H 0 0 -7.4816 -2.6018 0.9893 H 0 0 -1.0109 -3.3312 0.0331 H 0 0 -0.8135 -0.9329 -0.4833 H 0 0 -5.0031 -0.4388 0.1423 H 0 0 -1.7951 2.1405 -3.5197 H 0 0 -3.2419 2.3644 -2.4969 H 0 0 -0.9980 0.5922 2.2426 H 0 0 6.3395 -2.5960 -0.4418 H 0 0 2.1950 -2.7577 -1.4871 H 0 0 4.7245 -3.9041 -2.5883 H 0 0 6.3236 -0.5549 1.7516 H 0 0 2.6346 3.2201 1.7878 H 0 0 -0.1227 4.9928 -0.2627 H 0 0 -3.1191 -4.7781 1.5963 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 41 1 0 5 6 2 0 5 45 1 0 6 7 1 0 6 46 1 0 7 8 2 0 7 9 1 0 8 47 1 0 9 10 1 0 9 20 1 0 9 11 1 0 11 12 1 0 11 16 1 0 11 13 1 0 13 14 1 0 13 48 1 0 13 49 1 0 14 15 1 0 15 22 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 50 1 0 20 21 1 0 20 22 1 0 22 23 2 0 24 25 1 0 24 36 1 0 24 26 1 0 26 27 1 0 26 28 1 0 26 39 1 0 28 29 2 0 28 30 1 0 30 35 1 0 30 31 2 0 31 32 1 0 31 38 1 0 32 33 2 0 32 51 1 0 33 34 1 0 33 37 1 0 34 35 2 0 34 52 1 0 35 36 1 0 37 53 1 0 38 54 1 0 39 55 1 0 40 56 1 0 41 57 1 0 M END > Phyto_00855 > Silydianin $$$$ Phyto_00856 SciTegic07211614013D 46 47 0 0 0 0 999 V2000 -3.7794 0.0854 0.2539 C 0 0 -4.5370 0.6779 1.2457 C 0 0 -4.7147 2.0537 1.2527 C 0 0 -4.1261 2.8318 0.2663 C 0 0 -3.3648 2.2351 -0.7200 C 0 0 -3.1893 0.8637 -0.7247 C 0 0 -2.3583 0.2154 -1.8019 C 0 0 -0.9212 0.1451 -1.3537 C 0 0 -0.4257 -0.9770 -0.9448 N 0 0 -1.1954 -2.1627 -1.0270 O 0 0 -0.4803 -3.4022 -0.5086 S 0 0 -1.3022 -4.5107 -0.8473 O 0 0 0.8748 -3.2850 -0.9199 O 0 0 -0.4770 -3.3179 1.0111 O 0 0 0.0838 1.5920 -1.3868 S 0 0 1.6389 0.9089 -0.7612 C 0 0 1 0 0 0 1.9358 0.0590 -1.3757 H 0 0 2.7274 1.9840 -0.8161 C 0 0 1 0 0 0 2.4125 2.8512 -0.2357 H 0 0 4.0240 1.4172 -0.2296 C 0 0 2 0 0 0 4.3653 0.5811 -0.8400 H 0 0 3.7565 0.9332 1.1989 C 0 0 1 0 0 0 3.4628 1.7787 1.8209 H 0 0 2.6282 -0.1013 1.1759 C 0 0 2 0 0 0 2.9383 -0.9644 0.5869 H 0 0 1.4617 0.4809 0.5906 O 0 0 2.3140 -0.5455 2.6060 C 0 0 1.3437 -1.5941 2.5767 O 0 0 4.9409 0.3362 1.7305 O 0 0 5.0252 2.4365 -0.2093 O 0 0 2.9471 2.3722 -2.1737 O 0 0 -5.4637 2.6384 2.2243 O 0 0 -3.6444 -0.9861 0.2456 H 0 0 -4.9942 0.0700 2.0124 H 0 0 -4.2633 3.9031 0.2694 H 0 0 -2.9062 2.8405 -1.4878 H 0 0 -2.4252 0.8046 -2.7164 H 0 0 -2.7297 -0.7918 -1.9905 H 0 0 -0.0422 -4.0645 1.4454 H 0 0 3.2252 -0.9068 3.0826 H 0 0 1.9192 0.2993 3.1703 H 0 0 1.0963 -1.9255 3.4508 H 0 0 5.6981 0.9361 1.7743 H 0 0 5.2448 2.7896 -1.0824 H 0 0 2.1648 2.7364 -2.6102 H 0 0 -6.4019 2.7172 2.0037 H 0 0 1 6 1 0 1 2 2 0 1 33 1 0 2 3 1 0 2 34 1 0 3 4 2 0 3 32 1 0 4 5 1 0 4 35 1 0 5 6 2 0 5 36 1 0 6 7 1 0 7 8 1 0 7 37 1 0 7 38 1 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 39 1 0 15 16 1 0 16 17 1 0 16 26 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 31 1 0 20 21 1 0 20 22 1 0 20 30 1 0 22 23 1 0 22 24 1 0 22 29 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 1 0 27 40 1 0 27 41 1 0 28 42 1 0 29 43 1 0 30 44 1 0 31 45 1 0 32 46 1 0 M END > Phyto_00856 > Sinalbin $$$$ Phyto_00857 SciTegic07211614013D 28 28 0 0 0 0 999 V2000 -2.6308 3.2901 0.0052 C 0 0 -3.0357 1.9197 0.0083 O 0 0 -2.0486 0.9842 0.0076 C 0 0 -0.7243 1.3785 0.0041 C 0 0 0.2909 0.4150 0.0034 C 0 0 -0.0397 -0.9450 0.0005 C 0 0 -1.3662 -1.3318 0.0089 C 0 0 -2.3737 -0.3701 0.0100 C 0 0 -3.6774 -0.7542 0.0130 O 0 0 -1.6884 -2.6530 0.0108 O 0 0 -0.6051 -3.5850 0.0095 C 0 0 1.7006 0.8304 -0.0003 C 0 0 2.6792 -0.1010 -0.0009 C 0 0 4.0392 0.2997 -0.0045 C 0 0 4.3248 1.4822 -0.0069 O 0 0 5.0166 -0.6305 -0.0051 O 0 0 -2.0371 3.4915 -0.8864 H 0 0 -3.5135 3.9297 0.0061 H 0 0 -2.0332 3.4944 0.8935 H 0 0 -0.4729 2.4289 0.0022 H 0 0 0.7410 -1.6912 -0.0046 H 0 0 -4.0563 -0.8666 -0.8695 H 0 0 -0.9999 -4.6010 0.0113 H 0 0 0.0036 -3.4332 -0.8819 H 0 0 0.0073 -3.4315 0.8981 H 0 0 1.9542 1.8802 -0.0025 H 0 0 2.4256 -1.1508 0.0058 H 0 0 5.9105 -0.2618 -0.0076 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 20 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 21 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 22 1 0 10 11 1 0 11 23 1 0 11 24 1 0 11 25 1 0 12 13 2 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 2 0 14 16 1 0 16 28 1 0 M END > Phyto_00857 > trans-Sinapic acid $$$$ Phyto_00858 SciTegic07211614013D 47 49 0 0 0 0 999 V2000 7.2325 -1.3013 0.1044 C 0 0 6.4677 -0.0957 0.0438 O 0 0 5.1152 -0.2228 0.0412 C 0 0 4.3101 0.9136 -0.0168 C 0 0 2.9344 0.7863 -0.0191 C 0 0 2.3533 -0.4836 0.0364 C 0 0 3.1666 -1.6187 0.0939 C 0 0 4.5381 -1.4841 0.0959 C 0 0 0.8851 -0.6255 0.0347 C 0 0 0.3485 -1.8746 0.0838 C 0 0 -1.0576 -2.0303 0.0883 C 0 0 -1.5730 -3.1356 0.1362 O 0 0 -1.8754 -0.8069 0.0266 C 0 0 -3.2737 -0.8678 0.0207 C 0 0 -4.0073 0.3065 -0.0382 C 0 0 -3.3540 1.5361 -0.0915 C 0 0 -1.9695 1.6004 -0.0854 C 0 0 -1.2201 0.4360 -0.0267 C 0 0 0.1296 0.4827 -0.0208 O 0 0 -4.0807 2.6823 -0.1496 O 0 0 -3.3520 3.9104 -0.2019 C 0 0 -5.3680 0.2586 -0.0445 O 0 0 -6.0218 0.2254 1.2257 C 0 0 -3.9068 -2.0685 0.0728 O 0 0 -4.3133 -2.6420 -1.1712 C 0 0 4.8789 2.1477 -0.0712 O 0 0 3.9937 3.2680 -0.1289 C 0 0 6.9985 -1.9238 -0.7593 H 0 0 8.2950 -1.0582 0.0998 H 0 0 6.9873 -1.8416 1.0187 H 0 0 2.3095 1.6658 -0.0682 H 0 0 2.7202 -2.6012 0.1365 H 0 0 5.1655 -2.3621 0.1404 H 0 0 0.9916 -2.7414 0.1236 H 0 0 -1.4740 2.5591 -0.1267 H 0 0 -2.7307 4.0025 0.6889 H 0 0 -2.7189 3.9198 -1.0891 H 0 0 -4.0508 4.7459 -0.2454 H 0 0 -7.0950 0.1036 1.0788 H 0 0 -5.6379 -0.6107 1.8102 H 0 0 -5.8313 1.1579 1.7569 H 0 0 -5.0693 -2.0076 -1.6340 H 0 0 -3.4513 -2.7220 -1.8334 H 0 0 -4.7296 -3.6339 -0.9952 H 0 0 4.5753 4.1890 -0.1685 H 0 0 3.3706 3.1932 -1.0201 H 0 0 3.3599 3.2764 0.7579 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 26 1 0 5 6 2 0 5 31 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 32 1 0 8 33 1 0 9 19 1 0 9 10 2 0 10 11 1 0 10 34 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 2 0 15 22 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 35 1 0 18 19 1 0 20 21 1 0 21 36 1 0 21 37 1 0 21 38 1 0 22 23 1 0 23 39 1 0 23 40 1 0 23 41 1 0 24 25 1 0 25 42 1 0 25 43 1 0 25 44 1 0 26 27 1 0 27 45 1 0 27 46 1 0 27 47 1 0 M END > Phyto_00858 > Sinensetin $$$$ Phyto_00859 SciTegic07211614013D 38 38 0 0 0 0 999 V2000 -2.7662 -4.1341 -1.7770 C 0 0 -2.7453 -2.8711 -1.4297 C 0 0 -2.5893 -2.4908 0.0201 C 0 0 -1.3721 -1.6171 0.1821 C 0 0 -1.5088 -0.3416 0.3437 N 0 0 -2.8007 0.2192 0.4901 O 0 0 -2.8027 1.7303 0.6717 S 0 0 -4.1244 2.0923 1.1598 O 0 0 -1.7605 2.0379 1.6387 O 0 0 -2.5250 2.3100 -0.6332 O 0 5 0.2372 -2.3339 0.1513 S 0 0 1.2467 -0.8499 0.3850 C 0 0 1 0 0 0 0.9286 -0.3325 1.2901 H 0 0 2.7188 -1.2493 0.5159 C 0 0 1 0 0 0 3.0266 -1.8021 -0.3717 H 0 0 3.5726 0.0151 0.6529 C 0 0 2 0 0 0 3.2990 0.5425 1.5667 H 0 0 3.3213 0.9211 -0.5564 C 0 0 1 0 0 0 3.6412 0.4121 -1.4656 H 0 0 1.8260 1.2367 -0.6458 C 0 0 2 0 0 0 1.5153 1.7815 0.2457 H 0 0 1.0878 0.0166 -0.7402 O 0 0 1.5583 2.0921 -1.8858 C 0 0 0.1838 2.4826 -1.9074 O 0 0 4.0575 2.1363 -0.4038 O 0 0 4.9547 -0.3445 0.7040 O 0 0 2.8902 -2.0690 1.6738 O 0 0 -2.8780 -4.4067 -2.8160 H 0 0 -2.6715 -4.9027 -1.0242 H 0 0 -2.8400 -2.1025 -2.1825 H 0 0 -2.4722 -3.3922 0.6217 H 0 0 -3.4740 -1.9462 0.3501 H 0 0 1.7860 1.5146 -2.7817 H 0 0 2.1882 2.9812 -1.8567 H 0 0 -0.0580 3.0287 -2.6679 H 0 0 5.0143 2.0113 -0.3405 H 0 0 5.1832 -0.9239 1.4437 H 0 0 2.3737 -2.8863 1.6570 H 0 0 1 2 2 0 1 28 1 0 1 29 1 0 2 3 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 2 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 11 12 1 0 12 13 1 0 12 22 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 27 1 0 16 17 1 0 16 18 1 0 16 26 1 0 18 19 1 0 18 20 1 0 18 25 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 23 33 1 0 23 34 1 0 24 35 1 0 25 36 1 0 26 37 1 0 27 38 1 0 M CHG 1 10 -1 M END > Phyto_00859 > Sinigrin $$$$ Phyto_00860 SciTegic07211614013D 45 48 0 0 0 0 999 V2000 -0.2828 -4.3919 0.8280 C 0 0 -0.8157 -3.0236 0.8688 N 0 0 -0.0034 -2.1697 1.7380 C 0 0 -0.6436 -0.7836 1.8825 C 0 0 -0.6810 -0.1496 0.4772 C 0 0 2 0 0 0 -1.2012 1.2407 0.5379 C 0 0 -2.3057 1.6460 -0.0811 C 0 0 -3.0929 0.6942 -0.8896 C 0 0 -4.1145 1.0476 -1.4481 O 0 0 -2.6124 -0.6938 -1.0039 C 0 0 -1.5138 -1.0665 -0.3818 C 0 0 -0.9785 -2.4830 -0.4832 C 0 0 1 0 0 0 -1.6821 -3.1006 -1.0415 H 0 0 0.3551 -2.4219 -1.2164 C 0 0 1.1941 -1.2405 -0.8123 C 0 0 0.7355 -0.1867 -0.0537 C 0 0 1.5728 0.8786 0.2519 C 0 0 2.8892 0.8853 -0.1937 C 0 0 3.3573 -0.1819 -0.9436 C 0 0 2.5175 -1.2309 -1.2485 C 0 0 3.7094 1.9287 0.1028 O 0 0 5.0486 1.8619 -0.3912 C 0 0 1.1024 1.9196 0.9898 O 0 0 -2.7107 2.9390 0.0304 O 0 0 -1.9016 3.8058 0.8280 C 0 0 -0.2200 -4.7878 1.8416 H 0 0 0.7107 -4.3816 0.3798 H 0 0 -0.9437 -5.0216 0.2323 H 0 0 0.0784 -2.6322 2.7216 H 0 0 0.9922 -2.0621 1.3075 H 0 0 -1.6567 -0.8816 2.2726 H 0 0 -0.0451 -0.1663 2.5524 H 0 0 -0.6493 1.9649 1.1187 H 0 0 -3.1626 -1.4071 -1.5997 H 0 0 0.9121 -3.3354 -1.0082 H 0 0 0.1642 -2.3645 -2.2880 H 0 0 4.3805 -0.1914 -1.2891 H 0 0 2.8905 -2.0580 -1.8342 H 0 0 5.5414 0.9778 0.0134 H 0 0 5.0319 1.8025 -1.4794 H 0 0 5.5940 2.7543 -0.0843 H 0 0 1.2187 1.8099 1.9435 H 0 0 -2.3360 4.8055 0.8331 H 0 0 -1.8563 3.4241 1.8479 H 0 0 -0.8954 3.8490 0.4112 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 12 1 0 2 3 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 11 1 0 5 16 1 0 5 6 1 0 6 7 2 0 6 33 1 0 7 8 1 0 7 24 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 34 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 35 1 0 14 36 1 0 15 20 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 37 1 0 20 38 1 0 21 22 1 0 22 39 1 0 22 40 1 0 22 41 1 0 23 42 1 0 24 25 1 0 25 43 1 0 25 44 1 0 25 45 1 0 M END > Phyto_00860 > Sinoacutine $$$$ Phyto_00861 SciTegic07211614013D 47 50 0 0 0 0 999 V2000 2.6722 -3.5576 -0.5402 C 0 0 2.3742 -2.3923 0.3031 N 0 0 1.1715 -2.6206 1.1082 C 0 0 0.9257 -1.4207 2.0335 C 0 0 0.7545 -0.1849 1.1417 C 0 0 1 0 0 0 0.4172 1.0492 1.9758 C 0 0 0.2439 2.2068 1.0112 C 0 0 -0.6333 3.0288 1.1735 O 0 0 1.1711 2.3037 -0.1262 C 0 0 2.0018 1.3032 -0.4195 C 0 0 2.0654 0.0468 0.3918 C 0 0 2 0 0 0 2.8759 0.1378 1.1148 H 0 0 2.3234 -1.1705 -0.4924 C 0 0 2 0 0 0 3.3004 -1.0311 -0.9550 H 0 0 1.2886 -1.2415 -1.6008 C 0 0 -0.1027 -0.9642 -1.0986 C 0 0 -0.3550 -0.4656 0.1601 C 0 0 -1.6624 -0.2094 0.5578 C 0 0 -2.7203 -0.4658 -0.3058 C 0 0 -2.4637 -0.9801 -1.5668 C 0 0 -1.1639 -1.2257 -1.9575 C 0 0 -3.9986 -0.2134 0.0835 O 0 0 -5.0330 -0.5026 -0.8591 C 0 0 -1.9069 0.2938 1.7973 O 0 0 1.1773 3.4272 -0.8926 O 0 0 2.0997 3.4633 -1.9835 C 0 0 1.8063 -3.7879 -1.1609 H 0 0 3.5277 -3.3352 -1.1781 H 0 0 2.9039 -4.4143 0.0926 H 0 0 1.3038 -3.5201 1.7094 H 0 0 0.3137 -2.7507 0.4485 H 0 0 1.7791 -1.2835 2.6975 H 0 0 0.0211 -1.5835 2.6194 H 0 0 1.2305 1.2623 2.6694 H 0 0 -0.5080 0.8843 2.5280 H 0 0 2.6563 1.4046 -1.2726 H 0 0 1.5406 -0.5088 -2.3674 H 0 0 1.3117 -2.2376 -2.0429 H 0 0 -3.2801 -1.1879 -2.2426 H 0 0 -0.9685 -1.6253 -2.9416 H 0 0 -4.8790 0.0902 -1.7608 H 0 0 -5.0078 -1.5625 -1.1123 H 0 0 -6.0011 -0.2560 -0.4231 H 0 0 -2.1206 -0.3778 2.4594 H 0 0 1.8849 2.6429 -2.6682 H 0 0 3.1162 3.3626 -1.6032 H 0 0 2.0014 4.4120 -2.5111 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 13 1 0 2 3 1 0 3 4 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 11 1 0 5 17 1 0 5 6 1 0 6 7 1 0 6 34 1 0 6 35 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 25 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 37 1 0 15 38 1 0 16 21 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 22 1 0 20 21 2 0 20 39 1 0 21 40 1 0 22 23 1 0 23 41 1 0 23 42 1 0 23 43 1 0 24 44 1 0 25 26 1 0 26 45 1 0 26 46 1 0 26 47 1 0 M END > Phyto_00861 > Sinomenine $$$$ Phyto_00862 SciTegic07211614013D 74 79 0 0 0 0 999 V2000 -6.2219 2.4301 0.5604 C 0 0 -6.3252 1.0587 1.2308 C 0 0 1 0 0 0 -7.0586 1.0997 2.0361 H 0 0 -6.7550 0.0123 0.1970 C 0 0 -5.6956 -0.0502 -0.9039 C 0 0 -4.3317 -0.3992 -0.2988 C 0 0 1 0 0 0 -4.3638 -1.3917 0.1506 H 0 0 -3.2962 -0.3786 -1.4284 C 0 0 1 0 0 0 -1.9016 -0.6502 -0.8839 C 0 0 2 0 0 0 -1.1734 -0.5546 -1.6893 H 0 0 -1.8148 -2.0599 -0.2912 C 0 0 -0.3445 -2.3624 -0.0345 C 0 0 0.3303 -1.3487 0.8660 C 0 0 2 0 0 0 0.3004 -1.7219 1.8897 H 0 0 -0.2201 0.0628 0.8365 C 0 0 2 0 0 0 -0.3367 0.3346 1.8856 H 0 0 -1.5587 0.3355 0.2293 C 0 0 2 0 0 0 -1.5448 1.3370 -0.2005 H 0 0 -2.6483 0.2856 1.3028 C 0 0 -3.9635 0.5920 0.7201 N 0 0 -4.9638 0.6579 1.7975 C 0 0 0.8922 1.0050 0.3251 C 0 0 2.1562 0.2567 0.7748 C 0 0 1 0 0 0 2.3046 0.3636 1.8493 H 0 0 1.7969 -1.2130 0.4247 C 0 0 1 0 0 0 1.8736 -1.3650 -0.6519 H 0 0 2.7860 -2.1137 1.1427 C 0 0 4.1627 -1.7068 0.6386 C 0 0 4.9409 -2.5456 0.2522 O 0 0 4.5549 -0.2532 0.6542 C 0 0 2 0 0 0 4.7102 0.0612 1.6863 H 0 0 3.4305 0.5975 0.0358 C 0 0 2 0 0 0 3.7997 2.0721 0.1801 C 0 0 5.0997 2.3353 -0.5863 C 0 0 6.2232 1.4619 -0.0278 C 0 0 1 0 0 0 6.3934 1.7165 1.0183 H 0 0 5.8396 -0.0174 -0.1351 C 0 0 7.4206 1.6965 -0.7716 O 0 0 3.2807 0.2495 -1.4466 C 0 0 -3.6528 -1.4519 -2.4588 C 0 0 -3.3130 0.9035 -2.0592 O 0 0 -7.1920 2.7064 0.1471 H 0 0 -5.9162 3.1727 1.2974 H 0 0 -5.4842 2.3882 -0.2409 H 0 0 -7.7146 0.2970 -0.2344 H 0 0 -6.8415 -0.9623 0.6772 H 0 0 -5.6337 0.9175 -1.4017 H 0 0 -5.9753 -0.8134 -1.6301 H 0 0 -2.3700 -2.1018 0.6459 H 0 0 -2.2234 -2.7834 -0.9966 H 0 0 0.1796 -2.3845 -0.9900 H 0 0 -0.2658 -3.3468 0.4269 H 0 0 -2.6737 -0.7112 1.7431 H 0 0 -2.4211 1.0158 2.0796 H 0 0 -5.0448 -0.3185 2.2752 H 0 0 -4.6497 1.3943 2.5372 H 0 0 0.8262 1.9830 0.8018 H 0 0 0.8578 1.0976 -0.7604 H 0 0 2.7136 -1.9649 2.2201 H 0 0 2.5895 -3.1570 0.8956 H 0 0 3.9425 2.3112 1.2340 H 0 0 3.0023 2.6917 -0.2300 H 0 0 5.3733 3.3855 -0.4843 H 0 0 4.9498 2.1015 -1.6403 H 0 0 6.6394 -0.6328 0.2769 H 0 0 5.6790 -0.2798 -1.1808 H 0 0 7.7243 2.6143 -0.7490 H 0 0 3.1637 -0.8286 -1.5567 H 0 0 2.4029 0.7534 -1.8512 H 0 0 4.1687 0.5758 -1.9879 H 0 0 -4.6429 -1.2490 -2.8670 H 0 0 -2.9185 -1.4406 -3.2642 H 0 0 -3.6512 -2.4308 -1.9793 H 0 0 -4.1665 1.1397 -2.4474 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 3 1 0 2 21 1 0 2 4 1 0 4 5 1 0 4 45 1 0 4 46 1 0 5 6 1 0 5 47 1 0 5 48 1 0 6 7 1 0 6 20 1 0 6 8 1 0 8 9 1 0 8 40 1 0 8 41 1 0 9 10 1 0 9 17 1 0 9 11 1 0 11 12 1 0 11 49 1 0 11 50 1 0 12 13 1 0 12 51 1 0 12 52 1 0 13 14 1 0 13 25 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 22 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 53 1 0 19 54 1 0 20 21 1 0 21 55 1 0 21 56 1 0 22 23 1 0 22 57 1 0 22 58 1 0 23 24 1 0 23 32 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 59 1 0 27 60 1 0 28 29 2 0 28 30 1 0 30 31 1 0 30 37 1 0 30 32 1 0 32 33 1 0 32 39 1 0 33 34 1 0 33 61 1 0 33 62 1 0 34 35 1 0 34 63 1 0 34 64 1 0 35 36 1 0 35 37 1 0 35 38 1 0 37 65 1 0 37 66 1 0 38 67 1 0 39 68 1 0 39 69 1 0 39 70 1 0 40 71 1 0 40 72 1 0 40 73 1 0 41 74 1 0 M END > Phyto_00862 > Sipeimine $$$$ Phyto_00863 SciTegic07211614013D 80 83 0 0 0 0 999 V2000 -6.8509 -1.9162 -0.9858 C 0 0 -6.7384 -0.4125 -1.2448 C 0 0 -6.3556 0.3013 0.0532 C 0 0 2 0 0 0 -6.3171 1.3766 -0.1213 H 0 0 -4.9834 -0.1892 0.5194 C 0 0 -3.9202 0.2258 -0.4995 C 0 0 -2.5480 -0.2647 -0.0332 C 0 0 1 0 0 0 -2.3529 0.1047 0.9735 H 0 0 -2.5281 -1.7946 -0.0278 C 0 0 -1.4696 0.2559 -0.9855 C 0 0 1 0 0 0 -1.6133 -0.1592 -1.9831 H 0 0 -1.5023 1.8038 -1.0385 C 0 0 -0.0868 2.2863 -0.6192 C 0 0 0.7984 1.0794 -0.9491 C 0 0 2 0 0 0 0.9609 1.0116 -2.0248 H 0 0 -0.0829 -0.1006 -0.4593 C 0 0 2 0 0 0 0.5375 -1.3745 -1.0009 C 0 0 1.9179 -1.5233 -0.3423 C 0 0 2.8040 -0.3088 -0.6049 C 0 0 1 0 0 0 3.0096 -0.2707 -1.6747 H 0 0 2.1152 1.0010 -0.1977 C 0 0 1 0 0 0 1.9372 1.0153 0.8775 H 0 0 3.0065 2.1802 -0.6032 C 0 0 4.3882 1.9866 -0.0334 C 0 0 4.8663 0.8248 0.3039 C 0 0 4.1243 -0.4671 0.1306 C 0 0 2 0 0 0 5.0229 -1.4590 -0.6135 C 0 0 6.3467 -1.6081 0.1387 C 0 0 7.0807 -0.2660 0.1317 C 0 0 1 0 0 0 7.2118 0.0711 -0.8966 H 0 0 6.2597 0.7684 0.9073 C 0 0 8.3600 -0.4194 0.7496 O 0 0 3.8316 -1.0393 1.5191 C 0 0 -0.1029 -0.1425 1.0700 C 0 0 -7.3991 -0.0036 1.1298 C 0 0 -7.0753 0.7944 2.3944 C 0 0 -8.7873 0.3893 0.6203 C 0 0 -5.8953 -2.2949 -0.6232 H 0 0 -7.6219 -2.0993 -0.2374 H 0 0 -7.1157 -2.4257 -1.9124 H 0 0 -7.6963 -0.0323 -1.5997 H 0 0 -5.9731 -0.2300 -1.9992 H 0 0 -4.9969 -1.2755 0.6085 H 0 0 -4.7499 0.2519 1.4884 H 0 0 -3.9067 1.3121 -0.5886 H 0 0 -4.1538 -0.2153 -1.4685 H 0 0 -1.5717 -2.1442 0.3610 H 0 0 -3.3349 -2.1662 0.6040 H 0 0 -2.6637 -2.1633 -1.0445 H 0 0 -1.7271 2.1388 -2.0511 H 0 0 -2.2499 2.1862 -0.3436 H 0 0 0.2132 3.1559 -1.2039 H 0 0 -0.0550 2.5078 0.4475 H 0 0 -0.0890 -2.2297 -0.7475 H 0 0 0.6480 -1.3030 -2.0829 H 0 0 1.7874 -1.6404 0.7335 H 0 0 2.4064 -2.4135 -0.7385 H 0 0 3.0976 2.2114 -1.6889 H 0 0 2.5638 3.1105 -0.2473 H 0 0 4.9963 2.8628 0.1361 H 0 0 4.5313 -2.4307 -0.6601 H 0 0 5.2068 -1.0954 -1.6245 H 0 0 6.9621 -2.3606 -0.3544 H 0 0 6.1571 -1.9124 1.1681 H 0 0 6.7336 1.7468 0.8289 H 0 0 6.1943 0.4751 1.9551 H 0 0 8.8819 0.3941 0.7805 H 0 0 3.3410 -2.0072 1.4171 H 0 0 4.7665 -1.1616 2.0660 H 0 0 3.1790 -0.3566 2.0632 H 0 0 0.9154 -0.2488 1.4439 H 0 0 -0.5360 0.7814 1.4532 H 0 0 -0.7023 -0.9900 1.4025 H 0 0 -7.3842 -1.0692 1.3587 H 0 0 -7.8187 0.5771 3.1614 H 0 0 -6.0863 0.5145 2.7573 H 0 0 -7.0902 1.8599 2.1655 H 0 0 -9.0622 -0.2525 -0.2168 H 0 0 -9.5155 0.2716 1.4228 H 0 0 -8.7731 1.4286 0.2920 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 2 41 1 0 2 42 1 0 3 4 1 0 3 5 1 0 3 35 1 0 5 6 1 0 5 43 1 0 5 44 1 0 6 7 1 0 6 45 1 0 6 46 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 47 1 0 9 48 1 0 9 49 1 0 10 11 1 0 10 16 1 0 10 12 1 0 12 13 1 0 12 50 1 0 12 51 1 0 13 14 1 0 13 52 1 0 13 53 1 0 14 15 1 0 14 21 1 0 14 16 1 0 16 17 1 0 16 34 1 0 17 18 1 0 17 54 1 0 17 55 1 0 18 19 1 0 18 56 1 0 18 57 1 0 19 20 1 0 19 26 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 58 1 0 23 59 1 0 24 25 2 0 24 60 1 0 25 31 1 0 25 26 1 0 26 27 1 0 26 33 1 0 27 28 1 0 27 61 1 0 27 62 1 0 28 29 1 0 28 63 1 0 28 64 1 0 29 30 1 0 29 31 1 0 29 32 1 0 31 65 1 0 31 66 1 0 32 67 1 0 33 68 1 0 33 69 1 0 33 70 1 0 34 71 1 0 34 72 1 0 34 73 1 0 35 36 1 0 35 37 1 0 35 74 1 0 36 75 1 0 36 76 1 0 36 77 1 0 37 78 1 0 37 79 1 0 37 80 1 0 M END > Phyto_00863 > beta-Sitosterol $$$$ Phyto_00864 SciTegic07211614013D 101105 0 0 0 0 999 V2000 11.9891 0.4145 -0.0247 C 0 0 10.6211 1.0956 0.0508 C 0 0 9.5191 0.0387 -0.0474 C 0 0 2 0 0 0 9.6591 -0.5490 -0.9547 H 0 0 8.1539 0.7280 -0.0919 C 0 0 7.0631 -0.3163 -0.3374 C 0 0 5.7167 0.3865 -0.5229 C 0 0 1 0 0 0 5.5197 1.0270 0.3367 H 0 0 5.7563 1.2369 -1.7942 C 0 0 4.6074 -0.6603 -0.6439 C 0 0 1 0 0 0 4.7319 -1.2375 -1.5602 H 0 0 4.6192 -1.5995 0.5878 C 0 0 3.2091 -1.4964 1.2307 C 0 0 2.3310 -1.0421 0.0597 C 0 0 2 0 0 0 2.1300 -1.8784 -0.6099 H 0 0 3.2314 0.0094 -0.6423 C 0 0 2 0 0 0 2.6035 0.3038 -1.9914 C 0 0 1.2425 0.9648 -1.7230 C 0 0 0.3426 0.0795 -0.8653 C 0 0 1 0 0 0 0.0998 -0.8178 -1.4346 H 0 0 1.0356 -0.3460 0.4366 C 0 0 1 0 0 0 1.2418 0.5169 1.0698 H 0 0 0.1179 -1.3322 1.1674 C 0 0 -1.2217 -0.6916 1.3859 C 0 0 -1.6920 0.2465 0.6173 C 0 0 -0.9569 0.8069 -0.5639 C 0 0 2 0 0 0 -1.8715 0.7780 -1.7919 C 0 0 -3.1791 1.5031 -1.4674 C 0 0 -3.9115 0.7683 -0.3435 C 0 0 1 0 0 0 -4.0747 -0.2696 -0.6339 H 0 0 -3.0657 0.8142 0.9326 C 0 0 -5.1708 1.3994 -0.1032 O 0 0 -6.1856 0.5109 0.3688 C 0 0 1 0 0 0 -5.8309 -0.0047 1.2612 H 0 0 -7.4466 1.3100 0.7078 C 0 0 1 0 0 0 -7.7786 1.8581 -0.1739 H 0 0 -8.5484 0.3447 1.1555 C 0 0 2 0 0 0 -8.2368 -0.1675 2.0658 H 0 0 -8.7925 -0.6837 0.0468 C 0 0 1 0 0 0 -9.1523 -0.1768 -0.8486 H 0 0 -7.4795 -1.4058 -0.2667 C 0 0 2 0 0 0 -7.1420 -1.9465 0.6175 H 0 0 -6.4894 -0.4479 -0.6464 O 0 0 -7.7016 -2.3928 -1.4145 C 0 0 -6.5084 -3.1492 -1.6298 O 0 0 -9.7676 -1.6332 0.4824 O 0 0 -9.7516 1.0747 1.4038 O 0 0 -7.1597 2.2298 1.7632 O 0 0 -0.6267 2.2715 -0.2693 C 0 0 3.2909 1.2864 0.1982 C 0 0 9.5858 -0.8825 1.1724 C 0 0 8.7511 -0.2866 2.3077 C 0 0 9.0331 -2.2602 0.8018 C 0 0 12.7732 1.1566 0.1254 H 0 0 12.0581 -0.3489 0.7503 H 0 0 12.1105 -0.0494 -1.0035 H 0 0 10.5212 1.8023 -0.7730 H 0 0 10.5315 1.6269 0.9983 H 0 0 8.1432 1.4611 -0.8985 H 0 0 7.9692 1.2300 0.8578 H 0 0 7.0063 -0.9903 0.5174 H 0 0 7.3018 -0.8870 -1.2348 H 0 0 5.8687 0.5875 -2.6624 H 0 0 4.8290 1.8031 -1.8816 H 0 0 6.5994 1.9260 -1.7443 H 0 0 5.3791 -1.2749 1.2986 H 0 0 4.8137 -2.6255 0.2752 H 0 0 3.2024 -0.7539 2.0287 H 0 0 2.8831 -2.4675 1.6033 H 0 0 3.2410 0.9830 -2.5575 H 0 0 2.4641 -0.6238 -2.5466 H 0 0 1.4030 1.9123 -1.2086 H 0 0 0.7476 1.1582 -2.6747 H 0 0 0.5576 -1.5940 2.1299 H 0 0 -0.0029 -2.2323 0.5647 H 0 0 -1.8228 -1.0249 2.2190 H 0 0 -1.3767 1.2760 -2.6257 H 0 0 -2.0859 -0.2562 -2.0614 H 0 0 -3.8101 1.5279 -2.3559 H 0 0 -2.9594 2.5228 -1.1511 H 0 0 -2.9678 1.8457 1.2713 H 0 0 -3.5409 0.2156 1.7098 H 0 0 -8.5188 -3.0678 -1.1603 H 0 0 -7.9526 -1.8440 -2.3222 H 0 0 -6.5768 -3.7965 -2.3449 H 0 0 -10.6261 -1.2443 0.6988 H 0 0 -9.6694 1.7447 2.0961 H 0 0 -6.4660 2.8689 1.5502 H 0 0 -0.0035 2.3311 0.6230 H 0 0 -0.0910 2.7006 -1.1160 H 0 0 -1.5505 2.8262 -0.1049 H 0 0 3.7676 1.0702 1.1543 H 0 0 3.8677 2.0440 -0.3323 H 0 0 2.2798 1.6548 0.3715 H 0 0 10.6218 -0.9818 1.4965 H 0 0 7.6981 -0.2918 2.0260 H 0 0 8.8886 -0.8815 3.2107 H 0 0 9.0719 0.7381 2.4954 H 0 0 9.6542 -2.7036 0.0235 H 0 0 9.0395 -2.9030 1.6820 H 0 0 8.0117 -2.1555 0.4358 H 0 0 1 2 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 3 1 0 2 57 1 0 2 58 1 0 3 4 1 0 3 5 1 0 3 51 1 0 5 6 1 0 5 59 1 0 5 60 1 0 6 7 1 0 6 61 1 0 6 62 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 63 1 0 9 64 1 0 9 65 1 0 10 11 1 0 10 16 1 0 10 12 1 0 12 13 1 0 12 66 1 0 12 67 1 0 13 14 1 0 13 68 1 0 13 69 1 0 14 15 1 0 14 21 1 0 14 16 1 0 16 17 1 0 16 50 1 0 17 18 1 0 17 70 1 0 17 71 1 0 18 19 1 0 18 72 1 0 18 73 1 0 19 20 1 0 19 26 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 74 1 0 23 75 1 0 24 25 2 0 24 76 1 0 25 31 1 0 25 26 1 0 26 27 1 0 26 49 1 0 27 28 1 0 27 77 1 0 27 78 1 0 28 29 1 0 28 79 1 0 28 80 1 0 29 30 1 0 29 31 1 0 29 32 1 0 31 81 1 0 31 82 1 0 32 33 1 0 33 34 1 0 33 43 1 0 33 35 1 0 35 36 1 0 35 37 1 0 35 48 1 0 37 38 1 0 37 39 1 0 37 47 1 0 39 40 1 0 39 41 1 0 39 46 1 0 41 42 1 0 41 43 1 0 41 44 1 0 44 45 1 0 44 83 1 0 44 84 1 0 45 85 1 0 46 86 1 0 47 87 1 0 48 88 1 0 49 89 1 0 49 90 1 0 49 91 1 0 50 92 1 0 50 93 1 0 50 94 1 0 51 52 1 0 51 53 1 0 51 95 1 0 52 96 1 0 52 97 1 0 52 98 1 0 53 99 1 0 53100 1 0 53101 1 0 M END > Phyto_00864 > beta-Sitosterol D-glucoside $$$$ Phyto_00865 SciTegic07211614013D 32 34 0 0 0 0 999 V2000 4.7818 1.1865 -0.0554 C 0 0 3.9058 0.0665 -0.1979 O 0 0 2.5723 0.3076 -0.0853 C 0 0 1.6783 -0.7347 -0.2137 C 0 0 0.2957 -0.4842 -0.1024 C 0 0 -0.1433 0.8396 0.1509 C 0 0 0.7956 1.8772 0.2765 C 0 0 2.1242 1.6083 0.1595 C 0 0 -1.5261 1.0923 0.2675 C 0 0 -2.3948 0.0136 0.1307 C 0 0 -3.8546 -0.1388 0.1831 C 0 0 -4.1006 -1.4378 -0.0242 C 0 0 -2.9477 -2.1095 -0.1999 O 0 0 -1.8860 -1.2800 -0.1161 C 0 0 -0.5860 -1.4823 -0.2206 N 0 0 -1.9928 2.3426 0.5043 O 0 0 -2.2831 3.1535 -0.6360 C 0 0 2.1280 -1.9962 -0.4520 O 0 0 2.4103 -2.8105 0.6879 C 0 0 4.5524 1.9271 -0.8216 H 0 0 4.6467 1.6303 0.9309 H 0 0 5.8146 0.8564 -0.1669 H 0 0 0.4630 2.8872 0.4655 H 0 0 2.8413 2.4101 0.2567 H 0 0 -4.5827 0.6402 0.3546 H 0 0 -5.0840 -1.8836 -0.0474 H 0 0 -2.6477 4.1265 -0.3066 H 0 0 -1.3773 3.2861 -1.2276 H 0 0 -3.0458 2.6664 -1.2435 H 0 0 3.1817 -2.3339 1.2927 H 0 0 1.5045 -2.9298 1.2824 H 0 0 2.7599 -3.7888 0.3580 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 18 1 0 5 15 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 7 23 1 0 8 24 1 0 9 10 2 0 9 16 1 0 10 14 1 0 10 11 1 0 11 12 2 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 14 15 2 0 16 17 1 0 17 27 1 0 17 28 1 0 17 29 1 0 18 19 1 0 19 30 1 0 19 31 1 0 19 32 1 0 M END > Phyto_00865 > Skimmianine $$$$ Phyto_00866 SciTegic07211614013D 120119 0 0 0 0 999 V2000 -16.5997 -2.0864 0.6132 C 0 0 -17.3961 -0.8223 0.4164 C 0 0 -16.7847 0.3349 0.3593 C 0 0 -15.2794 0.3945 0.3985 C 0 0 -14.7615 1.0541 -0.8812 C 0 0 -13.2562 1.1137 -0.8420 C 0 0 -12.5483 0.1713 -1.4138 C 0 0 -11.0477 0.1672 -1.2754 C 0 0 -10.6003 -1.1362 -0.6106 C 0 0 -9.0997 -1.1403 -0.4723 C 0 0 -8.5440 -0.7449 0.6462 C 0 0 -7.0441 -0.6377 0.7455 C 0 0 -6.6571 0.8030 1.0854 C 0 0 -5.1572 0.9102 1.1848 C 0 0 -4.4581 1.2981 0.1471 C 0 0 -2.9524 1.2976 0.2101 C 0 0 -2.3966 0.3788 -0.8797 C 0 0 -0.8909 0.3783 -0.8166 C 0 0 -0.2637 -0.5562 -0.1462 C 0 0 1.2415 -0.6228 -0.1750 C 0 0 1.7803 -0.6049 1.2569 C 0 0 3.2856 -0.6715 1.2281 C 0 0 3.9911 0.4309 1.2818 C 0 0 5.4900 0.3741 1.1355 C 0 0 5.9282 1.3106 0.0078 C 0 0 7.4270 1.2538 -0.1384 C 0 0 7.9692 0.4492 -1.0186 C 0 0 9.4680 0.3080 -1.0877 C 0 0 9.8477 -1.1685 -0.9585 C 0 0 11.3465 -1.3096 -1.0276 C 0 0 12.0517 -1.3546 0.0754 C 0 0 13.5569 -1.3822 0.0069 C 0 0 14.1235 -0.1698 0.7485 C 0 0 15.6287 -0.1974 0.6799 C 0 0 16.2543 0.4748 -0.2543 C 0 0 17.7524 0.3725 -0.3814 C 0 0 18.3121 1.6831 -0.4870 O 0 0 16.4143 -0.9984 1.6861 C 0 0 12.0340 -1.3990 -2.3657 C 0 0 8.3021 2.1227 0.7278 C 0 0 3.9791 -2.0064 1.1376 C 0 0 -0.1068 1.4529 -1.5248 C 0 0 -4.4616 0.5712 2.4779 C 0 0 -8.2384 -1.5993 -1.6205 C 0 0 -12.5653 2.2573 -0.1450 C 0 0 -18.8959 -0.8893 0.2852 C 0 0 -16.4222 -2.2421 1.6773 H 0 0 -17.1558 -2.9327 0.2099 H 0 0 -15.6450 -1.9988 0.0946 H 0 0 -17.3594 1.2462 0.2841 H 0 0 -14.8776 -0.6159 0.4746 H 0 0 -14.9612 0.9780 1.2624 H 0 0 -15.1633 2.0645 -0.9574 H 0 0 -15.0797 0.4705 -1.7451 H 0 0 -13.0401 -0.6027 -1.9843 H 0 0 -10.7370 1.0131 -0.6621 H 0 0 -10.5916 0.2470 -2.2622 H 0 0 -10.9110 -1.9821 -1.2239 H 0 0 -11.0564 -1.2159 0.3762 H 0 0 -9.1607 -0.4957 1.4970 H 0 0 -6.5958 -0.9192 -0.2073 H 0 0 -6.6832 -1.3051 1.5281 H 0 0 -7.1054 1.0845 2.0382 H 0 0 -7.0180 1.4704 0.3028 H 0 0 -4.9608 1.6182 -0.7536 H 0 0 -2.6298 0.9387 1.1874 H 0 0 -2.5820 2.3109 0.0548 H 0 0 -2.7192 0.7377 -1.8570 H 0 0 -2.7671 -0.6345 -0.7243 H 0 0 -0.8254 -1.2788 0.4271 H 0 0 1.6328 0.2355 -0.7212 H 0 0 1.5552 -1.5420 -0.6697 H 0 0 1.3890 -1.4632 1.8031 H 0 0 1.4667 0.3143 1.7516 H 0 0 3.4987 1.3805 1.4308 H 0 0 5.7936 -0.6458 0.8995 H 0 0 5.9582 0.6858 2.0692 H 0 0 5.6245 2.3305 0.2438 H 0 0 5.4600 0.9990 -0.9259 H 0 0 7.3422 -0.1130 -1.6947 H 0 0 9.9240 0.8729 -0.2746 H 0 0 9.8256 0.6929 -2.0427 H 0 0 9.3917 -1.7334 -1.7716 H 0 0 9.4902 -1.5534 -0.0035 H 0 0 11.5544 -1.3719 1.0340 H 0 0 13.8737 -1.3512 -1.0356 H 0 0 13.9251 -2.2970 0.4714 H 0 0 13.8067 -0.2009 1.7909 H 0 0 13.7554 0.7449 0.2839 H 0 0 15.6963 1.1024 -0.9335 H 0 0 18.1585 -0.1261 0.4987 H 0 0 18.0030 -0.2025 -1.2728 H 0 0 19.2753 1.6938 -0.5719 H 0 0 16.7285 -0.3482 2.5026 H 0 0 15.7895 -1.8001 2.0799 H 0 0 17.2930 -1.4263 1.2036 H 0 0 12.5010 -2.3784 -2.4695 H 0 0 11.3014 -1.2597 -3.1606 H 0 0 12.7969 -0.6236 -2.4347 H 0 0 8.8332 2.8408 0.1031 H 0 0 7.6835 2.6565 1.4493 H 0 0 9.0223 1.4993 1.2576 H 0 0 4.6839 -2.1063 1.9631 H 0 0 3.2392 -2.8048 1.1929 H 0 0 4.5160 -2.0735 0.1914 H 0 0 0.6125 0.9916 -2.2015 H 0 0 -0.7885 2.0843 -2.0946 H 0 0 0.4228 2.0599 -0.7905 H 0 0 -3.9888 1.4664 2.8817 H 0 0 -5.1904 0.1910 3.1937 H 0 0 -3.7025 -0.1890 2.2937 H 0 0 -7.5769 -2.3968 -1.2824 H 0 0 -8.8732 -1.9704 -2.4252 H 0 0 -7.6422 -0.7626 -1.9846 H 0 0 -11.8736 2.7393 -0.8359 H 0 0 -13.3084 2.9812 0.1893 H 0 0 -12.0141 1.8785 0.7157 H 0 0 -19.2941 0.1164 0.1503 H 0 0 -19.1582 -1.5026 -0.5768 H 0 0 -19.3201 -1.3300 1.1874 H 0 0 1 2 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 3 2 0 2 46 1 0 3 4 1 0 3 50 1 0 4 5 1 0 4 51 1 0 4 52 1 0 5 6 1 0 5 53 1 0 5 54 1 0 6 7 2 0 6 45 1 0 7 8 1 0 7 55 1 0 8 9 1 0 8 56 1 0 8 57 1 0 9 10 1 0 9 58 1 0 9 59 1 0 10 11 2 0 10 44 1 0 11 12 1 0 11 60 1 0 12 13 1 0 12 61 1 0 12 62 1 0 13 14 1 0 13 63 1 0 13 64 1 0 14 15 2 0 14 43 1 0 15 16 1 0 15 65 1 0 16 17 1 0 16 66 1 0 16 67 1 0 17 18 1 0 17 68 1 0 17 69 1 0 18 19 2 0 18 42 1 0 19 20 1 0 19 70 1 0 20 21 1 0 20 71 1 0 20 72 1 0 21 22 1 0 21 73 1 0 21 74 1 0 22 23 2 0 22 41 1 0 23 24 1 0 23 75 1 0 24 25 1 0 24 76 1 0 24 77 1 0 25 26 1 0 25 78 1 0 25 79 1 0 26 27 2 0 26 40 1 0 27 28 1 0 27 80 1 0 28 29 1 0 28 81 1 0 28 82 1 0 29 30 1 0 29 83 1 0 29 84 1 0 30 31 2 0 30 39 1 0 31 32 1 0 31 85 1 0 32 33 1 0 32 86 1 0 32 87 1 0 33 34 1 0 33 88 1 0 33 89 1 0 34 35 2 0 34 38 1 0 35 36 1 0 35 90 1 0 36 37 1 0 36 91 1 0 36 92 1 0 37 93 1 0 38 94 1 0 38 95 1 0 38 96 1 0 39 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 40102 1 0 41103 1 0 41104 1 0 41105 1 0 42106 1 0 42107 1 0 42108 1 0 43109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 44114 1 0 45115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 46120 1 0 M END > Phyto_00866 > Solanesol $$$$ Phyto_00867 SciTegic07211614013D 73 78 0 0 0 0 999 V2000 6.4320 3.0462 -0.3740 C 0 0 5.6537 1.8067 -0.8203 C 0 0 2 0 0 0 5.9069 1.5807 -1.8543 H 0 0 4.1513 2.0735 -0.7032 C 0 0 3.3933 0.7976 -1.0894 C 0 0 3.8244 -0.3279 -0.1582 C 0 0 2 0 0 0 5.2653 -0.5699 -0.3365 N 0 0 6.0391 0.6174 0.0608 C 0 0 3.0382 -1.6179 -0.4335 C 0 0 1 0 0 0 2.7242 -1.6536 -1.4657 H 0 0 3.9739 -2.8261 -0.2050 C 0 0 1.9396 -1.6485 0.6139 C 0 0 1 0 0 0 1.9709 -2.6117 1.1779 H 0 0 2.2642 -0.4778 1.5503 C 0 0 2 0 0 0 2.2266 -0.7955 2.6073 H 0 0 1.1951 0.5860 1.2663 C 0 0 -0.0243 -0.3125 1.0494 C 0 0 2 0 0 0 -0.2955 -0.7774 2.0100 H 0 0 0.5245 -1.3948 0.1178 C 0 0 1 0 0 0 0.5158 -0.8853 -1.3137 C 0 0 -0.4774 -2.5587 0.2033 C 0 0 -1.8265 -2.0746 -0.3223 C 0 0 -2.3276 -0.8022 0.3447 C 0 0 1 0 0 0 -2.5879 -1.0696 1.3865 H 0 0 -1.2743 0.3078 0.4332 C 0 0 1 0 0 0 -1.0953 0.7884 -0.5226 H 0 0 -1.8334 1.3506 1.4164 C 0 0 -3.1464 1.8588 0.9017 C 0 0 -3.9394 1.1487 0.1479 C 0 0 -3.6056 -0.2597 -0.2850 C 0 0 1 0 0 0 -3.4359 -0.2283 -1.8029 C 0 0 -4.7872 -1.1709 0.0475 C 0 0 -6.0942 -0.5930 -0.4861 C 0 0 -6.3653 0.7909 0.1071 C 0 0 2 0 0 0 -6.3928 0.7201 1.1947 H 0 0 -7.6199 1.2782 -0.3762 O 0 0 -5.2483 1.7530 -0.3136 C 0 0 3.5685 0.0097 1.2094 O 0 0 7.5014 2.8567 -0.4671 H 0 0 6.1571 3.8935 -1.0021 H 0 0 6.1920 3.2712 0.6652 H 0 0 3.8678 2.8870 -1.3709 H 0 0 3.9143 2.3377 0.3278 H 0 0 3.6487 0.5272 -2.1157 H 0 0 2.3299 0.9804 -1.0173 H 0 0 5.4498 -0.7703 -1.3126 H 0 0 5.8212 0.8554 1.0997 H 0 0 7.1016 0.4080 -0.0461 H 0 0 4.3488 -2.8068 0.8183 H 0 0 3.4211 -3.7505 -0.3720 H 0 0 4.8119 -2.7732 -0.9000 H 0 0 1.0451 1.2333 2.1425 H 0 0 1.4200 1.1908 0.3953 H 0 0 1.0562 0.0598 -1.3662 H 0 0 0.9983 -1.6163 -1.9624 H 0 0 -0.5134 -0.7340 -1.6392 H 0 0 -0.1161 -3.3927 -0.3995 H 0 0 -0.5711 -2.8718 1.2433 H 0 0 -1.7749 -1.9912 -1.4012 H 0 0 -2.5628 -2.8726 -0.1115 H 0 0 -1.1255 2.1733 1.5005 H 0 0 -1.9766 0.8821 2.3907 H 0 0 -3.4516 2.8629 1.1649 H 0 0 -3.2452 -1.2374 -2.1681 H 0 0 -4.3455 0.1586 -2.2622 H 0 0 -2.5958 0.4165 -2.0613 H 0 0 -4.6172 -2.1566 -0.3930 H 0 0 -4.8591 -1.2824 1.1333 H 0 0 -6.0738 -0.5342 -1.5737 H 0 0 -6.9152 -1.2612 -0.1972 H 0 0 -7.8576 2.1534 -0.0406 H 0 0 -5.2491 1.8833 -1.3951 H 0 0 -5.4013 2.7197 0.1700 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 3 1 0 2 8 1 0 2 4 1 0 4 5 1 0 4 42 1 0 4 43 1 0 5 6 1 0 5 44 1 0 5 45 1 0 6 38 1 0 6 7 1 0 6 9 1 0 7 8 1 0 7 46 1 0 8 47 1 0 8 48 1 0 9 10 1 0 9 11 1 0 9 12 1 0 11 49 1 0 11 50 1 0 11 51 1 0 12 13 1 0 12 19 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 38 1 0 16 17 1 0 16 52 1 0 16 53 1 0 17 18 1 0 17 25 1 0 17 19 1 0 19 20 1 0 19 21 1 0 20 54 1 0 20 55 1 0 20 56 1 0 21 22 1 0 21 57 1 0 21 58 1 0 22 23 1 0 22 59 1 0 22 60 1 0 23 24 1 0 23 30 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 61 1 0 27 62 1 0 28 29 2 0 28 63 1 0 29 37 1 0 29 30 1 0 30 31 1 0 30 32 1 0 31 64 1 0 31 65 1 0 31 66 1 0 32 33 1 0 32 67 1 0 32 68 1 0 33 34 1 0 33 69 1 0 33 70 1 0 34 35 1 0 34 36 1 0 34 37 1 0 36 71 1 0 37 72 1 0 37 73 1 0 M END > Phyto_00867 > Solasodine $$$$ Phyto_00868 SciTegic07211614013D 51 54 0 0 0 0 999 V2000 0.5618 -2.2499 1.0867 C 0 0 -0.8050 -2.3874 1.2109 C 0 0 -1.6554 -1.5336 0.5220 C 0 0 -1.1335 -0.5317 -0.2847 C 0 0 0.2324 -0.3890 -0.4131 C 0 0 1.0889 -1.2485 0.2728 C 0 0 2.5583 -1.0982 0.1366 C 0 0 3.3091 -2.0699 -0.4427 C 0 0 4.6336 -1.9869 -0.5718 O 0 0 5.2788 -0.8138 -0.4266 C 0 0 6.5845 -0.6696 -0.8747 C 0 0 7.2465 0.5371 -0.7130 C 0 0 6.6186 1.6169 -0.1017 C 0 0 5.3169 1.4962 0.3494 C 0 0 4.6404 0.2822 0.1821 C 0 0 3.2457 0.1151 0.6215 C 0 0 2.6941 0.9269 1.3448 O 0 0 4.7004 2.5460 0.9488 O 0 0 8.5228 0.6666 -1.1566 O 0 0 -3.0018 -1.6755 0.6417 O 0 0 -3.8183 -0.7629 -0.0949 C 0 0 1 0 0 0 -3.5446 -0.7999 -1.1493 H 0 0 -5.2904 -1.1520 0.0644 C 0 0 1 0 0 0 -5.5540 -1.1548 1.1221 H 0 0 -6.1625 -0.1347 -0.6776 C 0 0 2 0 0 0 -5.9355 -0.1666 -1.7432 H 0 0 -5.8692 1.2666 -0.1330 C 0 0 1 0 0 0 -6.1446 1.3140 0.9206 H 0 0 -4.3748 1.5622 -0.2849 C 0 0 2 0 0 0 -4.1084 1.5558 -1.3418 H 0 0 -3.6205 0.5620 0.4027 O 0 0 -4.0632 2.9362 0.3116 C 0 0 -2.6933 3.2618 0.0678 O 0 0 -6.6240 2.2322 -0.8677 O 0 0 -7.5417 -0.4480 -0.4731 O 0 0 -5.5023 -2.4540 -0.4852 O 0 0 1.2229 -2.9176 1.6191 H 0 0 -1.2141 -3.1631 1.8413 H 0 0 -1.7977 0.1337 -0.8162 H 0 0 0.6378 0.3880 -1.0441 H 0 0 2.8099 -2.9514 -0.8169 H 0 0 7.0859 -1.4997 -1.3500 H 0 0 7.1477 2.5504 0.0204 H 0 0 4.8190 2.5764 1.9081 H 0 0 9.1931 0.4341 -0.4995 H 0 0 -4.7031 3.6871 -0.1518 H 0 0 -4.2462 2.9159 1.3859 H 0 0 -2.4248 4.1218 0.4193 H 0 0 -7.5813 2.1054 -0.8159 H 0 0 -7.7981 -1.3230 -0.7950 H 0 0 -4.9770 -3.1486 -0.0650 H 0 0 1 6 1 0 1 2 2 0 1 37 1 0 2 3 1 0 2 38 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 39 1 0 5 6 2 0 5 40 1 0 6 7 1 0 7 16 1 0 7 8 2 0 8 9 1 0 8 41 1 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 42 1 0 12 13 2 0 12 19 1 0 13 14 1 0 13 43 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 18 44 1 0 19 45 1 0 20 21 1 0 21 22 1 0 21 31 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 36 1 0 25 26 1 0 25 27 1 0 25 35 1 0 27 28 1 0 27 29 1 0 27 34 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 1 0 32 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 M END > Phyto_00868 > Sophoricoside $$$$ Phyto_00869 SciTegic07211614013D 16 15 0 0 0 0 999 V2000 -4.1176 -0.1884 0.0000 C 0 0 -2.7403 0.4232 0.0000 C 0 0 -1.6615 -0.3622 0.0000 C 0 0 -0.3244 0.2316 0.0000 C 0 0 0.7693 -0.5647 0.0000 C 0 0 2.0651 0.0108 0.0000 C 0 0 2.1935 1.2204 0.0000 O 0 0 3.1560 -0.7834 0.0000 O 0 0 -4.2411 -0.8055 -0.8900 H 0 0 -4.2411 -0.8055 0.8900 H 0 0 -4.8668 0.6034 0.0000 H 0 0 -2.6264 1.4972 0.0000 H 0 0 -1.7754 -1.4361 0.0000 H 0 0 -0.2105 1.3056 0.0000 H 0 0 0.6554 -1.6386 0.0000 H 0 0 3.9939 -0.3007 0.0000 H 0 0 1 2 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 15 1 0 6 7 2 0 6 8 1 0 8 16 1 0 M END > Phyto_00869 > Sorbic acid $$$$ Phyto_00870 SciTegic07211614013D 84 88 0 0 0 0 999 V2000 3.1640 -0.1597 -1.9417 C 0 0 2.8182 0.5127 -0.6196 C 0 0 2 0 0 0 3.3188 1.9682 -0.6823 C 0 0 4.8396 1.9811 -0.8029 C 0 0 5.4700 1.3503 0.4316 C 0 0 1 0 0 0 5.2224 1.9552 1.3110 H 0 0 4.9720 -0.0776 0.6597 C 0 0 2 0 0 0 3.4665 -0.1749 0.5756 C 0 0 2 0 0 0 3.0653 0.3531 1.4789 H 0 0 2.9525 -1.6095 0.6817 C 0 0 1.4596 -1.5425 1.0412 C 0 0 0.6764 -0.7812 -0.0205 C 0 0 2 0 0 0 1.3060 0.5535 -0.3806 C 0 0 2 0 0 0 1.1636 1.2544 0.4680 H 0 0 0.5818 1.1618 -1.5816 C 0 0 -0.9042 1.0776 -1.3963 C 0 0 -1.5066 0.3284 -0.5114 C 0 0 -0.7654 -0.5389 0.4587 C 0 0 1 0 0 0 -1.4702 -1.8539 0.7443 C 0 0 -2.9826 -1.6851 0.8795 C 0 0 -3.5732 -1.0361 -0.3672 C 0 0 2 0 0 0 -3.0246 0.3804 -0.5080 C 0 0 1 0 0 0 -3.3586 0.7986 -1.4679 H 0 0 -3.5107 1.2620 0.6353 C 0 0 -5.0362 1.3194 0.6800 C 0 0 -5.6221 -0.0846 0.7796 C 0 0 2 0 0 0 -5.3812 -0.4973 1.7688 H 0 0 -5.0967 -1.0245 -0.2919 C 0 0 1 0 0 0 -5.4272 -2.0477 -0.0439 H 0 0 -5.6414 -0.6991 -1.5720 O 0 0 -7.0514 -0.0036 0.6776 O 0 0 -5.4503 2.1071 1.9368 C 0 0 -5.5787 2.0544 -0.5442 C 0 0 -3.1730 -1.8504 -1.6063 C 0 0 -0.6841 0.2298 1.7877 C 0 0 0.5766 -1.6702 -1.2738 C 0 0 5.4007 -0.4636 2.0969 C 0 0 5.6850 -1.0367 -0.2927 C 0 0 7.0735 -1.0938 0.0402 O 0 0 6.8932 1.3295 0.2812 O 0 0 2.5497 0.2638 -2.7363 H 0 0 4.2171 0.0061 -2.1691 H 0 0 2.9728 -1.2301 -1.8659 H 0 0 2.8769 2.4576 -1.5500 H 0 0 3.0146 2.4861 0.2257 H 0 0 5.1691 1.4746 -1.7045 H 0 0 5.1721 3.0283 -0.8696 H 0 0 3.0894 -2.1601 -0.2388 H 0 0 3.4661 -2.1364 1.4896 H 0 0 1.3813 -1.0824 2.0224 H 0 0 1.0791 -2.5677 1.1041 H 0 0 0.8614 2.2210 -1.6638 H 0 0 0.8475 0.6704 -2.5133 H 0 0 -1.5301 1.6823 -2.0422 H 0 0 -1.0946 -2.2367 1.7144 H 0 0 -1.2568 -2.6273 0.0164 H 0 0 -3.2125 -1.0790 1.7552 H 0 0 -3.4381 -2.6717 1.0181 H 0 0 -3.1611 0.8683 1.5919 H 0 0 -3.1177 2.2741 0.5070 H 0 0 -6.6078 -0.6747 -1.5935 H 0 0 -7.5025 -0.8512 0.7922 H 0 0 -5.0386 3.1151 1.8859 H 0 0 -6.5377 2.1611 1.9899 H 0 0 -5.0678 1.6028 2.8242 H 0 0 -5.2699 1.5306 -1.4489 H 0 0 -6.6671 2.0861 -0.4962 H 0 0 -5.1860 3.0711 -0.5611 H 0 0 -3.5931 -1.3852 -2.4980 H 0 0 -2.0864 -1.8773 -1.6880 H 0 0 -3.5556 -2.8668 -1.5122 H 0 0 -0.0343 -0.3070 2.4788 H 0 0 -0.2790 1.2255 1.6072 H 0 0 -1.6813 0.3160 2.2192 H 0 0 0.0810 -1.1180 -2.0723 H 0 0 1.5775 -1.9564 -1.5969 H 0 0 0.0006 -2.5654 -1.0394 H 0 0 4.9482 0.2268 2.8088 H 0 0 5.0692 -1.4789 2.3146 H 0 0 6.4863 -0.4103 2.1789 H 0 0 5.2482 -2.0311 -0.2012 H 0 0 5.5713 -0.6827 -1.3173 H 0 0 7.5894 -1.6851 -0.5248 H 0 0 7.2901 2.2046 0.1731 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 8 1 0 2 13 1 0 2 3 1 0 3 4 1 0 3 44 1 0 3 45 1 0 4 5 1 0 4 46 1 0 4 47 1 0 5 6 1 0 5 7 1 0 5 40 1 0 7 8 1 0 7 37 1 0 7 38 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 48 1 0 10 49 1 0 11 12 1 0 11 50 1 0 11 51 1 0 12 18 1 0 12 13 1 0 12 36 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 52 1 0 15 53 1 0 16 17 2 0 16 54 1 0 17 22 1 0 17 18 1 0 18 19 1 0 18 35 1 0 19 20 1 0 19 55 1 0 19 56 1 0 20 21 1 0 20 57 1 0 20 58 1 0 21 28 1 0 21 22 1 0 21 34 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 59 1 0 24 60 1 0 25 26 1 0 25 32 1 0 25 33 1 0 26 27 1 0 26 28 1 0 26 31 1 0 28 29 1 0 28 30 1 0 30 61 1 0 31 62 1 0 32 63 1 0 32 64 1 0 32 65 1 0 33 66 1 0 33 67 1 0 33 68 1 0 34 69 1 0 34 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 35 74 1 0 36 75 1 0 36 76 1 0 36 77 1 0 37 78 1 0 37 79 1 0 37 80 1 0 38 39 1 0 38 81 1 0 38 82 1 0 39 83 1 0 40 84 1 0 M END > Phyto_00870 > Soyasapogenol A $$$$ Phyto_00871 SciTegic07211614013D 83 87 0 0 0 0 999 V2000 -2.8993 -0.1875 1.9343 C 0 0 -2.5598 0.5016 0.6189 C 0 0 2 0 0 0 -3.0547 1.9557 0.7047 C 0 0 -4.5734 1.9699 0.8548 C 0 0 -5.2305 1.3520 -0.3721 C 0 0 1 0 0 0 -5.0137 1.9740 -1.2476 H 0 0 -4.7305 -0.0678 -0.6420 C 0 0 2 0 0 0 -3.2250 -0.1660 -0.5785 C 0 0 2 0 0 0 -2.8363 0.3742 -1.4790 H 0 0 -2.7111 -1.5995 -0.7078 C 0 0 -1.2244 -1.5127 -1.0971 C 0 0 -0.4253 -0.7928 -0.0165 C 0 0 2 0 0 0 -1.0485 0.5393 0.3784 C 0 0 2 0 0 0 -0.8997 1.2593 -0.4540 H 0 0 -0.3155 1.1117 1.5902 C 0 0 1.1675 1.0655 1.3623 C 0 0 1.7593 0.3216 0.4650 C 0 0 1.0117 -0.5442 -0.5032 C 0 0 1 0 0 0 1.7199 -1.8558 -0.7986 C 0 0 3.2320 -1.6868 -0.9360 C 0 0 3.8240 -1.0379 0.3100 C 0 0 2 0 0 0 3.2767 0.3799 0.4486 C 0 0 1 0 0 0 3.6188 0.8071 1.4009 H 0 0 3.7503 1.2517 -0.7069 C 0 0 5.2762 1.3120 -0.7632 C 0 0 5.8659 -0.0897 -0.8466 C 0 0 5.3476 -1.0216 0.2352 C 0 0 1 0 0 0 5.6819 -2.0455 0.0003 H 0 0 5.8902 -0.6763 1.5106 O 0 0 5.6773 2.0838 -2.0347 C 0 0 5.8239 2.0672 0.4456 C 0 0 3.4240 -1.8482 1.5513 C 0 0 0.9230 0.2294 -1.8282 C 0 0 -0.3296 -1.7142 1.2104 C 0 0 -5.1754 -0.4177 -2.0841 C 0 0 -5.4311 -1.0549 0.2920 C 0 0 -6.8385 -1.0261 0.0465 O 0 0 -6.6506 1.3187 -0.1836 O 0 0 -3.9461 -0.0075 2.1791 H 0 0 -2.7278 -1.2595 1.8377 H 0 0 -2.2669 0.2116 2.7273 H 0 0 -2.7682 2.4822 -0.2041 H 0 0 -2.5962 2.4360 1.5686 H 0 0 -4.9039 3.0164 0.9386 H 0 0 -4.8874 1.4561 1.7577 H 0 0 -3.2373 -2.1166 -1.5126 H 0 0 -2.8267 -2.1586 0.2078 H 0 0 -1.1756 -1.0022 -2.0563 H 0 0 -0.8427 -2.5298 -1.2148 H 0 0 -0.6106 2.1604 1.7251 H 0 0 -0.5475 0.5745 2.5056 H 0 0 1.7972 1.6737 2.0001 H 0 0 1.5120 -2.6359 -0.0757 H 0 0 1.3440 -2.2317 -1.7710 H 0 0 3.4622 -1.0857 -1.8136 H 0 0 3.6887 -2.6744 -1.0688 H 0 0 3.3965 0.8441 -1.6569 H 0 0 3.3536 2.2632 -0.5914 H 0 0 5.6384 -0.5164 -1.8317 H 0 0 6.9586 -0.0193 -0.7665 H 0 0 6.8552 -0.7213 1.5528 H 0 0 5.2626 3.0911 -1.9944 H 0 0 6.7640 2.1406 -2.0977 H 0 0 5.2890 1.5659 -2.9117 H 0 0 5.5223 1.5567 1.3602 H 0 0 6.9120 2.1012 0.3903 H 0 0 5.4284 3.0830 0.4491 H 0 0 2.3373 -1.8786 1.6307 H 0 0 3.8103 -2.8636 1.4625 H 0 0 3.8403 -1.3777 2.4421 H 0 0 0.5021 1.2179 -1.6443 H 0 0 1.9202 0.3329 -2.2559 H 0 0 0.2838 -0.3140 -2.5241 H 0 0 -1.3326 -1.9757 1.5475 H 0 0 0.2117 -2.6214 0.9421 H 0 0 0.2001 -1.1986 2.0115 H 0 0 -4.7335 0.2924 -2.7830 H 0 0 -4.8436 -1.4259 -2.3321 H 0 0 -6.2620 -0.3659 -2.1518 H 0 0 -5.0509 -2.0600 0.1096 H 0 0 -5.2371 -0.7754 1.3276 H 0 0 -7.3476 -1.6294 0.6050 H 0 0 -7.0442 2.1842 -0.0070 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 8 1 0 2 13 1 0 2 3 1 0 3 4 1 0 3 42 1 0 3 43 1 0 4 5 1 0 4 44 1 0 4 45 1 0 5 6 1 0 5 7 1 0 5 38 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 46 1 0 10 47 1 0 11 12 1 0 11 48 1 0 11 49 1 0 12 18 1 0 12 13 1 0 12 34 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 50 1 0 15 51 1 0 16 17 2 0 16 52 1 0 17 22 1 0 17 18 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 53 1 0 19 54 1 0 20 21 1 0 20 55 1 0 20 56 1 0 21 27 1 0 21 22 1 0 21 32 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 57 1 0 24 58 1 0 25 26 1 0 25 30 1 0 25 31 1 0 26 27 1 0 26 59 1 0 26 60 1 0 27 28 1 0 27 29 1 0 29 61 1 0 30 62 1 0 30 63 1 0 30 64 1 0 31 65 1 0 31 66 1 0 31 67 1 0 32 68 1 0 32 69 1 0 32 70 1 0 33 71 1 0 33 72 1 0 33 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 35 77 1 0 35 78 1 0 35 79 1 0 36 37 1 0 36 80 1 0 36 81 1 0 37 82 1 0 38 83 1 0 M END > Phyto_00871 > Soyasapogenol B $$$$ Phyto_00872 SciTegic07211614013D 43 46 0 0 0 0 999 V2000 3.8547 -0.8627 -0.5567 C 0 0 3.4161 0.1545 -1.6152 C 0 0 2.6396 1.2683 -0.9366 C 0 0 1.4560 0.7310 -0.2472 N 0 0 0.6741 1.8421 0.3165 C 0 0 -0.6061 1.3175 0.9636 C 0 0 2 0 0 0 -1.1688 2.1501 1.3859 H 0 0 -0.2396 0.3299 2.0761 C 0 0 0.5556 -0.8167 1.4451 C 0 0 2 0 0 0 0.8271 -1.5523 2.2022 H 0 0 1.8302 -0.2441 0.7839 C 0 0 1 0 0 0 2.4454 0.2420 1.5411 H 0 0 2.6110 -1.4012 0.1519 C 0 0 -0.2992 -1.4805 0.3643 C 0 0 -1.6072 -0.8132 0.2709 N 0 0 -1.4606 0.6024 -0.0883 C 0 0 1 0 0 0 -0.9860 0.6833 -1.0662 H 0 0 -2.8352 1.2776 -0.1282 C 0 0 -3.7362 0.5594 -1.1341 C 0 0 -3.8520 -0.9131 -0.7269 C 0 0 -2.4534 -1.5291 -0.6966 C 0 0 4.5073 -0.3770 0.1688 H 0 0 4.3861 -1.6842 -1.0372 H 0 0 4.2945 0.5675 -2.1110 H 0 0 2.7763 -0.3352 -2.3493 H 0 0 2.3236 1.9983 -1.6818 H 0 0 3.2911 1.7546 -0.2105 H 0 0 0.4158 2.5413 -0.4788 H 0 0 1.2734 2.3563 1.0680 H 0 0 0.3697 0.8311 2.8282 H 0 0 -1.1473 -0.0605 2.5364 H 0 0 2.9125 -2.1024 0.9301 H 0 0 1.9768 -1.9137 -0.5714 H 0 0 -0.4467 -2.5310 0.6149 H 0 0 0.2123 -1.4087 -0.5956 H 0 0 -3.2896 1.2332 0.8615 H 0 0 -2.7185 2.3197 -0.4258 H 0 0 -4.7250 1.0182 -1.1319 H 0 0 -3.3017 0.6322 -2.1312 H 0 0 -4.3036 -0.9838 0.2626 H 0 0 -4.4713 -1.4442 -1.4497 H 0 0 -2.0064 -1.4602 -1.6884 H 0 0 -2.5263 -2.5774 -0.4070 H 0 0 1 13 1 0 1 2 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 24 1 0 2 25 1 0 3 4 1 0 3 26 1 0 3 27 1 0 4 11 1 0 4 5 1 0 5 6 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 16 1 0 6 8 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 11 1 0 9 14 1 0 11 12 1 0 11 13 1 0 13 32 1 0 13 33 1 0 14 15 1 0 14 34 1 0 14 35 1 0 15 21 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 19 38 1 0 19 39 1 0 20 21 1 0 20 40 1 0 20 41 1 0 21 42 1 0 21 43 1 0 M END > Phyto_00872 > (-)-Sparteine $$$$ Phyto_00873 SciTegic07211614013D 90 93 0 0 0 0 999 V2000 -0.2344 -0.2776 -2.5362 C 0 0 1.2375 0.0210 -2.4120 C 0 0 1.6995 0.5996 -1.3313 C 0 0 3.1741 0.9190 -1.1630 C 0 0 1 0 0 0 3.7101 0.6915 -2.0845 H 0 0 3.2791 2.3394 -0.8675 O 0 0 2.4059 2.8748 -0.0046 C 0 0 1.2454 2.3217 0.3490 C 0 0 0.7908 0.9862 -0.1811 C 0 0 0.8820 -0.0666 0.9253 C 0 0 0.2900 -1.3629 0.4351 C 0 0 0.9618 -2.1244 -0.2197 O 0 0 -0.9835 -1.6716 0.7260 O 0 0 -1.4517 -2.9858 0.3235 C 0 0 -2.9441 -3.1131 0.6354 C 0 0 2 0 0 0 -3.1107 -2.9303 1.6969 H 0 0 -3.4217 -4.5234 0.2791 C 0 0 2 0 0 0 -3.2184 -4.7218 -0.7732 H 0 0 -4.9281 -4.6244 0.5374 C 0 0 1 0 0 0 -5.1270 -4.4750 1.5986 H 0 0 -5.6479 -3.5441 -0.2758 C 0 0 2 0 0 0 -5.4897 -3.7228 -1.3393 H 0 0 -5.0844 -2.1717 0.1019 C 0 0 1 0 0 0 -5.2790 -1.9763 1.1564 H 0 0 -3.6750 -2.1557 -0.1336 O 0 0 -5.7119 -1.1637 -0.6933 O 0 0 -5.4294 0.1712 -0.2685 C 0 0 -6.0526 1.1624 -1.2533 C 0 0 -5.6567 2.5656 -0.8719 C 0 0 -6.4956 3.3284 -0.0806 C 0 0 -6.1323 4.6130 0.2750 C 0 0 -4.9302 5.1416 -0.1722 C 0 0 -4.0929 4.3761 -0.9708 C 0 0 -4.4579 3.0900 -1.3186 C 0 0 -4.5736 6.4072 0.1709 O 0 0 -7.0470 -3.5818 0.0130 O 0 0 -5.3957 -5.9150 0.1405 O 0 0 -2.7333 -5.4792 1.0882 O 0 0 0.4086 3.0151 1.2562 C 0 0 0.7154 4.1293 1.6368 O 0 0 -0.7291 2.4405 1.6987 O 0 0 -1.5819 3.2393 2.5214 C 0 0 3.7164 0.1564 -0.0830 O 0 0 5.1373 0.2487 0.0376 C 0 0 1 0 0 0 5.4360 1.2968 0.0235 H 0 0 5.5802 -0.3907 1.3563 C 0 0 1 0 0 0 5.2463 -1.4278 1.3885 H 0 0 7.1083 -0.3418 1.4504 C 0 0 2 0 0 0 7.4395 0.6965 1.4697 H 0 0 7.7069 -1.0499 0.2311 C 0 0 1 0 0 0 7.4159 -2.1003 0.2406 H 0 0 7.1818 -0.3851 -1.0441 C 0 0 2 0 0 0 7.5077 0.6547 -1.0726 H 0 0 5.7538 -0.4374 -1.0539 O 0 0 7.7279 -1.1247 -2.2671 C 0 0 7.3335 -0.4360 -3.4555 O 0 0 9.1317 -0.9474 0.2711 O 0 0 7.5351 -1.0019 2.6438 O 0 0 5.0111 0.3298 2.4512 O 0 0 -0.8003 0.6517 -2.4726 H 0 0 -0.4283 -0.7562 -3.4961 H 0 0 -0.5391 -0.9445 -1.7296 H 0 0 1.9114 -0.2420 -3.2139 H 0 0 2.6609 3.8265 0.4379 H 0 0 -0.2379 1.0612 -0.5335 H 0 0 0.3300 0.2770 1.8002 H 0 0 1.9269 -0.2227 1.1931 H 0 0 -0.8998 -3.7510 0.8695 H 0 0 -1.2917 -3.1165 -0.7467 H 0 0 -5.8489 0.3330 0.7244 H 0 0 -4.3502 0.3213 -0.2358 H 0 0 -5.6973 0.9458 -2.2607 H 0 0 -7.1383 1.0704 -1.2233 H 0 0 -7.4337 2.9183 0.2630 H 0 0 -6.7861 5.2070 0.8965 H 0 0 -3.1567 4.7855 -1.3205 H 0 0 -3.8064 2.4937 -1.9402 H 0 0 -4.8753 7.0833 -0.4512 H 0 0 -7.5652 -2.9198 -0.4648 H 0 0 -6.3437 -6.0488 0.2764 H 0 0 -2.9871 -6.3962 0.9154 H 0 0 -2.4588 2.6585 2.8074 H 0 0 -1.0406 3.5449 3.4168 H 0 0 -1.8967 4.1237 1.9676 H 0 0 8.8159 -1.1623 -2.2130 H 0 0 7.3297 -2.1392 -2.2859 H 0 0 7.6456 -0.8499 -4.2718 H 0 0 9.5327 -1.3445 1.0564 H 0 0 7.2555 -0.5618 3.4582 H 0 0 4.0442 0.3444 2.4523 H 0 0 1 2 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 3 2 0 2 63 1 0 3 9 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 43 1 0 6 7 1 0 7 8 2 0 7 64 1 0 8 9 1 0 8 39 1 0 9 10 1 0 9 65 1 0 10 11 1 0 10 66 1 0 10 67 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 68 1 0 14 69 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 38 1 0 19 20 1 0 19 21 1 0 19 37 1 0 21 22 1 0 21 23 1 0 21 36 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 27 70 1 0 27 71 1 0 28 29 1 0 28 72 1 0 28 73 1 0 29 34 1 0 29 30 2 0 30 31 1 0 30 74 1 0 31 32 2 0 31 75 1 0 32 33 1 0 32 35 1 0 33 34 2 0 33 76 1 0 34 77 1 0 35 78 1 0 36 79 1 0 37 80 1 0 38 81 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 82 1 0 42 83 1 0 42 84 1 0 43 44 1 0 44 45 1 0 44 54 1 0 44 46 1 0 46 47 1 0 46 48 1 0 46 59 1 0 48 49 1 0 48 50 1 0 48 58 1 0 50 51 1 0 50 52 1 0 50 57 1 0 52 53 1 0 52 54 1 0 52 55 1 0 55 56 1 0 55 85 1 0 55 86 1 0 56 87 1 0 57 88 1 0 58 89 1 0 59 90 1 0 M END > Phyto_00873 > Specnuezhenide $$$$ Phyto_00874 SciTegic07211614013D 75 79 0 0 0 0 999 V2000 0.1279 -0.6842 -4.3403 C 0 0 0.8179 -1.0307 -3.1379 O 0 0 0.0793 -1.0975 -2.0009 C 0 0 0.6954 -1.4239 -0.7980 C 0 0 -0.0486 -1.5003 0.3653 C 0 0 -1.4228 -1.2349 0.3235 C 0 0 -2.0421 -0.8992 -0.8930 C 0 0 -1.2811 -0.8336 -2.0494 C 0 0 -3.3675 -0.6448 -0.9227 O 0 0 -4.1329 -0.6995 0.1790 C 0 0 -3.6307 -1.0145 1.4032 C 0 0 -2.2512 -1.2985 1.5395 C 0 0 -1.7667 -1.5844 2.6225 O 0 0 -5.5733 -0.4062 0.0572 C 0 0 -6.3974 -0.4601 1.1849 C 0 0 -7.7410 -0.1812 1.0675 C 0 0 -8.2795 0.1439 -0.1717 C 0 0 -7.4648 0.1934 -1.2966 C 0 0 -6.1193 -0.0792 -1.1873 C 0 0 -9.6054 0.4134 -0.2839 O 0 0 0.5497 -1.8246 1.5394 O 0 0 2.1763 -1.7011 -0.7627 C 0 0 1 0 0 0 2.5411 -1.8571 -1.7779 H 0 0 2.9040 -0.5088 -0.1362 C 0 0 1 0 0 0 2.5102 -0.3261 0.8636 H 0 0 4.4008 -0.8227 -0.0488 C 0 0 2 0 0 0 4.8046 -0.9559 -1.0525 H 0 0 4.5949 -2.1109 0.7568 C 0 0 1 0 0 0 4.2371 -1.9609 1.7754 H 0 0 3.8018 -3.2413 0.0958 C 0 0 2 0 0 0 4.1881 -3.4176 -0.9081 H 0 0 2.4234 -2.8723 0.0178 O 0 0 3.9423 -4.5175 0.9280 C 0 0 3.2998 -5.6002 0.2519 O 0 0 5.9821 -2.4530 0.7835 O 0 0 5.0779 0.2546 0.6016 O 0 0 2.7059 0.6513 -0.9468 O 0 0 2.7151 1.8793 -0.2162 C 0 0 1 0 0 0 3.6402 1.9555 0.3552 H 0 0 2.6198 3.0548 -1.1923 C 0 0 1 0 0 0 1.7156 2.9569 -1.7932 H 0 0 2.5695 4.3643 -0.3991 C 0 0 2 0 0 0 3.4955 4.4860 0.1628 H 0 0 1.3845 4.3161 0.5702 C 0 0 1 0 0 0 0.4548 4.2442 0.0057 H 0 0 1.5275 3.0918 1.4783 C 0 0 2 0 0 0 2.4370 3.1839 2.0720 H 0 0 1.5996 1.9112 0.6764 O 0 0 0.3169 3.0032 2.4097 C 0 0 0.5051 1.9302 3.3346 O 0 0 1.3696 5.5031 1.3657 O 0 0 2.4066 5.4623 -1.2990 O 0 0 3.7640 3.0587 -2.0484 O 0 0 0.8328 -0.6663 -5.1715 H 0 0 -0.6493 -1.4222 -4.5389 H 0 0 -0.3262 0.3003 -4.2278 H 0 0 -1.7478 -0.5765 -2.9888 H 0 0 -4.2805 -1.0481 2.2652 H 0 0 -5.9804 -0.7166 2.1476 H 0 0 -8.3778 -0.2193 1.9389 H 0 0 -7.8876 0.4458 -2.2578 H 0 0 -5.4868 -0.0401 -2.0619 H 0 0 -10.1502 -0.3634 -0.4705 H 0 0 0.5626 -2.7735 1.7253 H 0 0 4.9989 -4.7490 1.0626 H 0 0 3.4758 -4.3693 1.9020 H 0 0 3.3494 -6.4431 0.7232 H 0 0 6.1786 -3.2605 1.2780 H 0 0 6.0316 0.1226 0.6914 H 0 0 0.2101 3.9399 2.9568 H 0 0 -0.5821 2.8218 1.8208 H 0 0 -0.2256 1.8151 3.9574 H 0 0 1.2855 6.3189 0.8534 H 0 0 3.1193 5.5491 -1.9468 H 0 0 3.8615 2.2557 -2.5782 H 0 0 1 2 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 22 1 0 5 6 2 0 5 21 1 0 6 12 1 0 6 7 1 0 7 8 2 0 7 9 1 0 8 57 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 11 58 1 0 12 13 2 0 14 19 1 0 14 15 2 0 15 16 1 0 15 59 1 0 16 17 2 0 16 60 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 61 1 0 19 62 1 0 20 63 1 0 21 64 1 0 22 23 1 0 22 32 1 0 22 24 1 0 24 25 1 0 24 26 1 0 24 37 1 0 26 27 1 0 26 28 1 0 26 36 1 0 28 29 1 0 28 30 1 0 28 35 1 0 30 31 1 0 30 32 1 0 30 33 1 0 33 34 1 0 33 65 1 0 33 66 1 0 34 67 1 0 35 68 1 0 36 69 1 0 37 38 1 0 38 39 1 0 38 48 1 0 38 40 1 0 40 41 1 0 40 42 1 0 40 53 1 0 42 43 1 0 42 44 1 0 42 52 1 0 44 45 1 0 44 46 1 0 44 51 1 0 46 47 1 0 46 48 1 0 46 49 1 0 49 50 1 0 49 70 1 0 49 71 1 0 50 72 1 0 51 73 1 0 52 74 1 0 53 75 1 0 M END > Phyto_00874 > Spinosine $$$$ Phyto_00875 SciTegic07211614013D 53 56 0 0 0 0 999 V2000 -0.0879 -0.0345 -0.4823 C 0 0 1.2674 0.1845 -0.3592 C 0 0 1.7354 1.2586 0.3848 C 0 0 0.8374 2.1210 1.0112 C 0 0 -0.5226 1.9078 0.8923 C 0 0 -0.9943 0.8262 0.1431 C 0 0 -2.4446 0.5941 0.0123 C 0 0 -3.2509 1.6449 -0.3072 C 0 0 -4.6487 1.4378 -0.4372 C 0 0 -5.4019 2.3551 -0.7225 O 0 0 -5.1548 0.0739 -0.2151 C 0 0 -6.5199 -0.2212 -0.3233 C 0 0 -6.9559 -1.5153 -0.1077 C 0 0 -6.0447 -2.5151 0.2146 C 0 0 -4.6923 -2.2305 0.3234 C 0 0 -4.2355 -0.9390 0.1104 C 0 0 -2.9214 -0.6473 0.2073 O 0 0 -6.4837 -3.7825 0.4243 O 0 0 -7.4078 0.7561 -0.6370 O 0 0 -2.7200 2.8830 -0.5004 O 0 0 1.2998 3.1721 1.7398 O 0 0 3.0725 1.4700 0.5029 O 0 0 3.9364 0.5479 -0.1645 C 0 0 1 0 0 0 3.6709 0.5003 -1.2206 H 0 0 5.3877 1.0145 -0.0235 C 0 0 1 0 0 0 5.6410 1.1025 1.0330 H 0 0 6.3120 -0.0097 -0.6892 C 0 0 2 0 0 0 6.0918 -0.0607 -1.7555 H 0 0 6.0782 -1.3826 -0.0514 C 0 0 1 0 0 0 6.3468 -1.3443 1.0043 H 0 0 4.6002 -1.7565 -0.1913 C 0 0 2 0 0 0 4.3435 -1.8347 -1.2478 H 0 0 3.7949 -0.7476 0.4216 O 0 0 4.3464 -3.0996 0.4962 C 0 0 2.9955 -3.5046 0.2663 O 0 0 6.8829 -2.3602 -0.7138 O 0 0 7.6735 0.3803 -0.4986 O 0 0 5.5451 2.2843 -0.6598 O 0 0 -0.4493 -0.8709 -1.0622 H 0 0 1.9669 -0.4839 -0.8391 H 0 0 -1.2195 2.5752 1.3775 H 0 0 -8.0069 -1.7504 -0.1897 H 0 0 -3.9941 -3.0154 0.5740 H 0 0 -6.7177 -3.9707 1.3435 H 0 0 -7.5585 0.8606 -1.5864 H 0 0 -3.3730 3.5606 -0.7229 H 0 0 1.4500 2.9680 2.6730 H 0 0 5.0248 -3.8497 0.0898 H 0 0 4.5177 -2.9973 1.5678 H 0 0 2.7635 -4.3501 0.6743 H 0 0 7.8326 -2.1834 -0.6693 H 0 0 7.8909 1.2453 -0.8724 H 0 0 4.9848 2.9810 -0.2913 H 0 0 1 6 1 0 1 2 2 0 1 39 1 0 2 3 1 0 2 40 1 0 3 4 2 0 3 22 1 0 4 5 1 0 4 21 1 0 5 6 2 0 5 41 1 0 6 7 1 0 7 17 1 0 7 8 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 42 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 43 1 0 16 17 1 0 18 44 1 0 19 45 1 0 20 46 1 0 21 47 1 0 22 23 1 0 23 24 1 0 23 33 1 0 23 25 1 0 25 26 1 0 25 27 1 0 25 38 1 0 27 28 1 0 27 29 1 0 27 37 1 0 29 30 1 0 29 31 1 0 29 36 1 0 31 32 1 0 31 33 1 0 31 34 1 0 34 35 1 0 34 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 37 52 1 0 38 53 1 0 M END > Phyto_00875 > Spiraeoside $$$$ Phyto_00876 SciTegic07211614013D 23 23 0 0 0 0 999 V2000 1.3170 -1.4990 1.0971 C 0 0 0.7306 -0.6787 0.0288 N 0 3 1.8060 0.0063 -0.7196 C 0 0 1.9073 1.4146 -0.0712 C 0 0 0.4169 1.7222 0.2309 C 0 0 -0.1558 0.3422 0.6170 C 0 0 1 0 0 0 -0.1726 0.2381 1.7019 H 0 0 -1.5506 0.1937 0.0662 C 0 0 -1.7337 0.1975 -1.1391 O 0 0 -2.4960 0.0697 0.8261 O 0 5 -0.0388 -1.5349 -0.8838 C 0 0 0.5209 -1.9903 1.6564 H 0 0 1.9715 -2.2525 0.6589 H 0 0 1.8937 -0.8630 1.7686 H 0 0 2.7478 -0.5311 -0.6079 H 0 0 1.5407 0.0904 -1.7735 H 0 0 2.3219 2.1410 -0.7702 H 0 0 2.4929 1.3807 0.8475 H 0 0 -0.0833 2.1128 -0.6553 H 0 0 0.3286 2.4223 1.0616 H 0 0 -0.3166 -0.9642 -1.7699 H 0 0 0.5690 -2.3904 -1.1785 H 0 0 -0.9397 -1.8855 -0.3802 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 6 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 11 21 1 0 11 22 1 0 11 23 1 0 M CHG 2 2 1 10 -1 M END > Phyto_00876 > Stachydrine $$$$ Phyto_00877 SciTegic07211614013D 56 55 0 0 0 0 999 V2000 11.8091 -0.2822 -0.0031 C 0 0 10.5423 0.5758 0.0063 C 0 0 9.3111 -0.3325 -0.0036 C 0 0 8.0443 0.5254 0.0057 C 0 0 6.8131 -0.3829 -0.0042 C 0 0 5.5463 0.4751 0.0052 C 0 0 4.3152 -0.4332 -0.0047 C 0 0 3.0484 0.4247 0.0046 C 0 0 1.8172 -0.4836 -0.0053 C 0 0 0.5504 0.3744 0.0041 C 0 0 -0.6808 -0.5339 -0.0058 C 0 0 -1.9476 0.3240 0.0035 C 0 0 -3.1788 -0.5843 -0.0064 C 0 0 -4.4455 0.2737 0.0030 C 0 0 -5.6767 -0.6346 -0.0069 C 0 0 -6.9435 0.2233 0.0024 C 0 0 -8.1747 -0.6849 -0.0074 C 0 0 -9.4224 0.1601 0.0017 C 0 0 -9.3359 1.3652 0.0148 O 0 0 -10.6300 -0.4260 -0.0046 O 0 0 12.6862 0.3649 0.0040 H 0 0 11.8218 -0.9210 0.8800 H 0 0 11.8218 -0.9016 -0.8998 H 0 0 10.5296 1.2146 -0.8768 H 0 0 10.5296 1.1952 0.9030 H 0 0 9.3238 -0.9713 0.8795 H 0 0 9.3238 -0.9520 -0.9004 H 0 0 8.0316 1.1642 -0.8774 H 0 0 8.0316 1.1449 0.9025 H 0 0 6.8258 -1.0217 0.8789 H 0 0 6.8258 -1.0023 -0.9009 H 0 0 5.5337 1.1139 -0.8779 H 0 0 5.5337 1.0946 0.9019 H 0 0 4.3278 -1.0720 0.8784 H 0 0 4.3278 -1.0527 -0.9015 H 0 0 3.0357 1.0636 -0.8785 H 0 0 3.0357 1.0442 0.9014 H 0 0 1.8299 -1.1224 0.8778 H 0 0 1.8299 -1.1030 -0.9020 H 0 0 0.5377 1.0132 -0.8790 H 0 0 0.5377 0.9939 0.9008 H 0 0 -0.6681 -1.1727 0.8773 H 0 0 -0.6681 -1.1534 -0.9026 H 0 0 -1.9603 0.9629 -0.8796 H 0 0 -1.9603 0.9435 0.9003 H 0 0 -3.1661 -1.2231 0.8767 H 0 0 -3.1661 -1.2037 -0.9031 H 0 0 -4.4582 0.9125 -0.8801 H 0 0 -4.4582 0.8932 0.8997 H 0 0 -5.6640 -1.2734 0.8762 H 0 0 -5.6640 -1.2541 -0.9037 H 0 0 -6.9562 0.8622 -0.8807 H 0 0 -6.9562 0.8428 0.8992 H 0 0 -8.1620 -1.3238 0.8756 H 0 0 -8.1620 -1.3044 -0.9042 H 0 0 -11.4012 0.1574 0.0017 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 24 1 0 2 25 1 0 3 4 1 0 3 26 1 0 3 27 1 0 4 5 1 0 4 28 1 0 4 29 1 0 5 6 1 0 5 30 1 0 5 31 1 0 6 7 1 0 6 32 1 0 6 33 1 0 7 8 1 0 7 34 1 0 7 35 1 0 8 9 1 0 8 36 1 0 8 37 1 0 9 10 1 0 9 38 1 0 9 39 1 0 10 11 1 0 10 40 1 0 10 41 1 0 11 12 1 0 11 42 1 0 11 43 1 0 12 13 1 0 12 44 1 0 12 45 1 0 13 14 1 0 13 46 1 0 13 47 1 0 14 15 1 0 14 48 1 0 14 49 1 0 15 16 1 0 15 50 1 0 15 51 1 0 16 17 1 0 16 52 1 0 16 53 1 0 17 18 1 0 17 54 1 0 17 55 1 0 18 19 2 0 18 20 1 0 20 56 1 0 M END > Phyto_00877 > Stearic acid $$$$ Phyto_00878 SciTegic07211614013D 45 48 0 0 0 0 999 V2000 -6.4773 0.9313 0.6574 C 0 0 -5.8100 -0.2804 0.2989 O 0 0 -4.4660 -0.2106 0.1038 C 0 0 -3.7494 -1.3505 -0.2478 C 0 0 -2.3829 -1.2691 -0.4453 C 0 0 -1.7204 -0.0579 -0.2952 C 0 0 -0.2323 -0.0321 -0.5247 C 0 0 2 0 0 0 -0.0291 -0.1276 -1.5913 H 0 0 0.4015 -1.2105 0.2209 C 0 0 1.9035 -1.1081 0.1676 C 0 0 2.5335 0.0762 -0.1500 C 0 0 1.7602 1.3229 -0.4850 C 0 0 0.3663 1.2126 -0.0312 N 0 0 -0.4018 2.3820 -0.4873 C 0 0 -1.7505 2.4020 0.2303 C 0 0 -2.4325 1.0689 0.0546 C 0 0 -3.8023 0.9947 0.2534 C 0 0 3.9228 0.1323 -0.1744 C 0 0 4.6742 -1.0020 0.1071 C 0 0 4.0338 -2.1890 0.4252 C 0 0 2.6544 -2.2389 0.4522 C 0 0 6.0326 -0.9461 0.0761 O 0 0 4.5483 1.3004 -0.4803 O 0 0 4.8555 2.1759 0.6065 C 0 0 -4.3906 -2.5404 -0.3972 O 0 0 -7.5424 0.7362 0.7826 H 0 0 -6.0650 1.3102 1.5925 H 0 0 -6.3336 1.6717 -0.1295 H 0 0 -1.8271 -2.1539 -0.7185 H 0 0 0.0861 -2.1445 -0.2441 H 0 0 0.0750 -1.1981 1.2608 H 0 0 2.2293 2.1775 0.0026 H 0 0 1.7748 1.4745 -1.5643 H 0 0 -0.5621 2.3160 -1.5634 H 0 0 0.1481 3.2942 -0.2557 H 0 0 -2.3755 3.1884 -0.1927 H 0 0 -1.5945 2.5932 1.2919 H 0 0 -4.3545 1.8819 0.5259 H 0 0 4.6121 -3.0738 0.6471 H 0 0 2.1563 -3.1656 0.6963 H 0 0 6.4360 -0.7107 0.9228 H 0 0 3.9345 2.4613 1.1147 H 0 0 5.3516 3.0684 0.2251 H 0 0 5.5149 1.6658 1.3088 H 0 0 -4.7100 -2.7052 -1.2949 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 3 17 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 2 0 5 29 1 0 6 16 1 0 6 7 1 0 7 8 1 0 7 13 1 0 7 9 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 21 1 0 10 11 2 0 11 12 1 0 11 18 1 0 12 13 1 0 12 32 1 0 12 33 1 0 13 14 1 0 14 15 1 0 14 34 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 17 2 0 17 38 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 22 1 0 20 21 2 0 20 39 1 0 21 40 1 0 22 41 1 0 23 24 1 0 24 42 1 0 24 43 1 0 24 44 1 0 25 45 1 0 M END > Phyto_00878 > L-Stepholidine $$$$ Phyto_00879 SciTegic07211614013D 53 56 0 0 0 0 999 V2000 -0.5411 -0.8160 1.3438 C 0 0 -0.5530 -0.7914 -0.1807 C 0 0 1 0 0 0 -1.1137 -2.1339 -0.6812 C 0 0 -2.5578 -2.2903 -0.2131 C 0 0 -3.4312 -1.1943 -0.8067 C 0 0 -2.9036 0.2055 -0.4964 C 0 0 1 0 0 0 -1.4185 0.3286 -0.7469 C 0 0 1 0 0 0 -1.2855 0.2798 -1.8580 H 0 0 -0.8549 1.6874 -0.3344 C 0 0 0.4979 1.8613 -1.0433 C 0 0 1.4460 0.7594 -0.6166 C 0 0 2 0 0 0 0.8632 -0.6344 -0.7245 C 0 0 1 0 0 0 0.7589 -0.8253 -1.8260 H 0 0 1.8187 -1.7094 -0.2406 C 0 0 2.6627 -1.3219 0.9624 C 0 0 3.2259 0.0959 0.8150 C 0 0 2 0 0 0 1.9983 1.0484 0.7951 C 0 0 3.8294 0.2477 -0.5725 C 0 0 5.0626 -0.0293 -0.9189 C 0 0 2.7346 0.7839 -1.4782 C 0 0 4.1539 0.4246 1.8511 O 0 0 -3.6364 1.1693 -1.4636 C 0 0 -3.2976 0.6059 0.9004 C 0 0 -2.4460 0.8659 1.7173 O 0 0 -4.5948 0.6742 1.2383 O 0 0 -0.2445 0.1628 1.7207 H 0 0 -1.5380 -1.0598 1.7110 H 0 0 0.1675 -1.5685 1.6896 H 0 0 -1.0758 -2.1489 -1.7699 H 0 0 -0.5107 -2.9471 -0.2819 H 0 0 -2.9307 -3.2647 -0.5647 H 0 0 -2.6230 -2.2900 0.8709 H 0 0 -3.4863 -1.3213 -1.8926 H 0 0 -4.4467 -1.2858 -0.4043 H 0 0 -1.5180 2.4902 -0.6503 H 0 0 -0.7082 1.7423 0.7389 H 0 0 0.9233 2.8291 -0.7774 H 0 0 0.3490 1.8138 -2.1223 H 0 0 1.2539 -2.6140 0.0022 H 0 0 2.4921 -1.9696 -1.0682 H 0 0 2.0712 -1.3876 1.8754 H 0 0 3.4988 -2.0260 1.0522 H 0 0 2.3329 2.0951 0.8649 H 0 0 1.3031 0.8411 1.5937 H 0 0 5.3838 0.1214 -1.9390 H 0 0 5.7577 -0.4084 -0.1844 H 0 0 2.6031 0.1415 -2.3452 H 0 0 2.9492 1.8066 -1.7781 H 0 0 4.9201 -0.1637 1.8940 H 0 0 -4.7111 1.1087 -1.2917 H 0 0 -3.2970 2.1897 -1.2861 H 0 0 -3.4167 0.8872 -2.4932 H 0 0 -4.7987 0.9359 2.1466 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 7 1 0 2 12 1 0 2 3 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 7 1 0 6 22 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 17 1 0 11 20 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 39 1 0 14 40 1 0 15 16 1 0 15 41 1 0 15 42 1 0 16 17 1 0 16 18 1 0 16 21 1 0 17 43 1 0 17 44 1 0 18 19 2 0 18 20 1 0 19 45 1 0 19 46 1 0 20 47 1 0 20 48 1 0 21 49 1 0 22 50 1 0 22 51 1 0 22 52 1 0 23 24 2 0 23 25 1 0 25 53 1 0 M END > Phyto_00879 > Steviol $$$$ Phyto_00880 SciTegic07211614013D 94 99 0 0 0 0 999 V2000 -2.8370 -1.3336 -0.0700 C 0 0 -4.1522 -0.8944 -0.7036 C 0 0 1 0 0 0 -4.6254 -2.0081 -1.6535 C 0 0 -4.8964 -3.2800 -0.8551 C 0 0 -6.0134 -3.0496 0.1526 C 0 0 -5.7344 -1.8657 1.0771 C 0 0 1 0 0 0 -7.0866 -1.5107 1.7468 C 0 0 -4.7995 -2.2835 2.1808 C 0 0 -5.0063 -3.3150 2.7971 O 0 5 -3.8356 -1.5904 2.4583 O 0 0 -5.2503 -0.6483 0.3244 C 0 0 1 0 0 0 -6.1301 -0.2720 -0.2585 H 0 0 -4.8582 0.5047 1.2468 C 0 0 -4.8381 1.7873 0.4010 C 0 0 -3.8180 1.6507 -0.7117 C 0 0 1 0 0 0 -3.9524 0.3778 -1.5213 C 0 0 1 0 0 0 -4.9127 0.4923 -2.0940 H 0 0 -2.8841 0.2479 -2.5893 C 0 0 -1.5110 0.7636 -2.1912 C 0 0 -1.6089 2.1088 -1.4642 C 0 0 2 0 0 0 -2.5271 3.0315 -2.2508 C 0 0 -3.9291 2.8371 -1.7023 C 0 0 -2.1739 3.8432 -3.2177 C 0 0 -0.3276 2.6940 -1.2226 O 0 0 0.5035 1.9316 -0.3451 C 0 0 1.8232 2.6726 -0.1206 C 0 0 2 0 0 0 2.2881 2.8870 -1.0829 H 0 0 2.7621 1.8008 0.7172 C 0 0 1 0 0 0 2.2818 1.5515 1.6634 H 0 0 3.0628 0.6000 0.0033 O 0 0 3.3279 -0.5250 0.8437 C 0 0 3.6356 -1.7477 -0.0229 C 0 0 2 0 0 0 2.8167 -1.9123 -0.7232 H 0 0 3.7981 -2.9797 0.8712 C 0 0 1 0 0 0 4.5900 -2.8002 1.5984 H 0 0 2.5702 -3.2389 1.5548 O 0 0 4.1649 -4.1867 0.0024 C 0 0 2 0 0 0 3.3517 -4.3986 -0.6917 H 0 0 4.3904 -5.3251 0.8363 O 0 0 5.4398 -3.8671 -0.7842 C 0 0 1 0 0 0 6.2649 -3.7055 -0.0905 H 0 0 5.7521 -4.9590 -1.6516 O 0 0 5.2140 -2.6009 -1.6144 C 0 0 2 0 0 0 4.4157 -2.7766 -2.3355 H 0 0 6.4174 -2.2647 -2.3078 O 0 0 4.8461 -1.5248 -0.7490 O 0 0 4.0570 2.5730 0.9883 C 0 0 2 0 0 0 4.5641 2.7769 0.0453 H 0 0 4.9096 1.7955 1.8313 O 0 0 3.7146 3.8938 1.6843 C 0 0 1 0 0 0 3.2539 3.6878 2.6504 H 0 0 4.9082 4.6554 1.8771 O 0 0 2.7388 4.6848 0.8091 C 0 0 2 0 0 0 3.2158 4.9257 -0.1409 H 0 0 2.3711 5.8931 1.4775 O 0 0 1.5702 3.8979 0.5699 O 0 0 -2.3924 1.8334 -0.1511 C 0 0 -2.5245 -0.5946 0.6677 H 0 0 -2.9733 -2.2988 0.4179 H 0 0 -2.0731 -1.4216 -0.8424 H 0 0 -5.5405 -1.6830 -2.1488 H 0 0 -3.8547 -2.2000 -2.3976 H 0 0 -3.9975 -3.6327 -0.3590 H 0 0 -5.2157 -4.0661 -1.5574 H 0 0 -6.1391 -3.9515 0.7636 H 0 0 -6.9535 -2.8711 -0.3798 H 0 0 -7.8092 -1.2309 0.9803 H 0 0 -7.4573 -2.3753 2.2974 H 0 0 -6.9439 -0.6764 2.4336 H 0 0 -5.5898 0.6256 2.0440 H 0 0 -3.8771 0.3453 1.6807 H 0 0 -4.5759 2.6351 1.0335 H 0 0 -5.8264 1.9496 -0.0323 H 0 0 -2.7933 -0.8014 -2.8863 H 0 0 -3.2166 0.7990 -3.4797 H 0 0 -0.9031 0.8940 -3.0951 H 0 0 -1.0062 0.0385 -1.5520 H 0 0 -4.6236 2.5800 -2.4984 H 0 0 -4.2615 3.7236 -1.1677 H 0 0 -1.1571 3.8392 -3.5817 H 0 0 -2.8997 4.5158 -3.6503 H 0 0 0.7051 0.9575 -0.7907 H 0 0 -0.0042 1.7963 0.6099 H 0 0 2.4548 -0.7293 1.4634 H 0 0 4.1840 -0.3076 1.4824 H 0 0 2.5995 -4.0105 2.1369 H 0 0 4.6341 -6.1256 0.3517 H 0 0 6.5498 -4.8246 -2.1815 H 0 0 6.3472 -1.4706 -2.8552 H 0 0 5.7496 2.2247 2.0442 H 0 0 4.7656 5.5064 2.3138 H 0 0 1.7530 6.4456 0.9797 H 0 0 -2.0125 0.9747 0.3816 H 0 0 -2.3509 2.7170 0.5046 H 0 0 1 2 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 11 1 0 2 16 1 0 2 3 1 0 3 4 1 0 3 61 1 0 3 62 1 0 4 5 1 0 4 63 1 0 4 64 1 0 5 6 1 0 5 65 1 0 5 66 1 0 6 7 1 0 6 8 1 0 6 11 1 0 7 67 1 0 7 68 1 0 7 69 1 0 8 9 1 0 8 10 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 70 1 0 13 71 1 0 14 15 1 0 14 72 1 0 14 73 1 0 15 57 1 0 15 22 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 74 1 0 18 75 1 0 19 20 1 0 19 76 1 0 19 77 1 0 20 21 1 0 20 24 1 0 20 57 1 0 21 22 1 0 21 23 2 0 22 78 1 0 22 79 1 0 23 80 1 0 23 81 1 0 24 25 1 0 25 26 1 0 25 82 1 0 25 83 1 0 26 27 1 0 26 56 1 0 26 28 1 0 28 29 1 0 28 30 1 0 28 47 1 0 30 31 1 0 31 32 1 0 31 84 1 0 31 85 1 0 32 33 1 0 32 46 1 0 32 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 36 86 1 0 37 38 1 0 37 39 1 0 37 40 1 0 39 87 1 0 40 41 1 0 40 42 1 0 40 43 1 0 42 88 1 0 43 44 1 0 43 45 1 0 43 46 1 0 45 89 1 0 47 48 1 0 47 49 1 0 47 50 1 0 49 90 1 0 50 51 1 0 50 52 1 0 50 53 1 0 52 91 1 0 53 54 1 0 53 55 1 0 53 56 1 0 55 92 1 0 57 93 1 0 57 94 1 0 M CHG 1 9 -1 M END > Phyto_00880 > Steviolbioside $$$$ Phyto_00881 SciTegic07211614013D 78 81 0 0 0 0 999 V2000 8.6525 -0.6707 -0.4361 C 0 0 7.2190 -0.8336 -0.9453 C 0 0 6.2569 -0.1106 -0.0006 C 0 0 2 0 0 0 6.4108 -0.4674 1.0177 H 0 0 4.8366 -0.3883 -0.4209 C 0 0 4.0112 -0.9769 0.4087 C 0 0 2.5909 -1.2547 -0.0116 C 0 0 1 0 0 0 2.4370 -0.8979 -1.0299 H 0 0 2.3271 -2.7607 0.0465 C 0 0 1.6288 -0.5316 0.9331 C 0 0 1 0 0 0 1.7186 -0.9331 1.9425 H 0 0 1.9187 0.9900 0.9329 C 0 0 0.5939 1.6862 0.5099 C 0 0 -0.4727 0.6540 0.8914 C 0 0 2 0 0 0 -0.6378 0.6449 1.9688 H 0 0 0.1939 -0.6711 0.4345 C 0 0 2 0 0 0 -0.6191 -1.8064 1.0272 C 0 0 -2.0143 -1.7460 0.3861 C 0 0 -2.6849 -0.3946 0.6164 C 0 0 1 0 0 0 -2.8641 -0.2779 1.6852 H 0 0 -1.7963 0.7694 0.1568 C 0 0 1 0 0 0 -1.6491 0.7283 -0.9225 H 0 0 -2.5000 2.0827 0.5742 C 0 0 -3.8781 2.1104 -0.0197 C 0 0 -4.5463 1.0332 -0.3113 C 0 0 -4.0245 -0.3570 -0.1001 C 0 0 2 0 0 0 -5.0623 -1.1618 0.6877 C 0 0 -6.4042 -1.1151 -0.0454 C 0 0 -6.9070 0.3291 -0.0787 C 0 0 1 0 0 0 -6.9648 0.7174 0.9382 H 0 0 -5.9392 1.1874 -0.8988 C 0 0 -8.2037 0.3685 -0.6780 O 0 0 -3.8518 -1.0154 -1.4704 C 0 0 0.1819 -0.7662 -1.0925 C 0 0 6.5207 1.3954 -0.0587 C 0 0 6.1995 1.9157 -1.4612 C 0 0 5.6347 2.1082 0.9650 C 0 0 8.8844 0.3897 -0.3366 H 0 0 8.7507 -1.1567 0.5346 H 0 0 9.3437 -1.1289 -1.1435 H 0 0 6.9647 -1.8929 -0.9820 H 0 0 7.1375 -0.4056 -1.9444 H 0 0 4.4992 -0.1021 -1.4062 H 0 0 4.3486 -1.2631 1.3940 H 0 0 1.2811 -2.9557 -0.1901 H 0 0 2.9642 -3.2693 -0.6771 H 0 0 2.5481 -3.1299 1.0479 H 0 0 2.2116 1.3152 1.9312 H 0 0 2.7079 1.2204 0.2173 H 0 0 0.5819 1.8746 -0.5636 H 0 0 0.4492 2.6134 1.0644 H 0 0 -0.1460 -2.7612 0.7980 H 0 0 -0.7006 -1.6808 2.1068 H 0 0 -1.9203 -1.9178 -0.6862 H 0 0 -2.6374 -2.5298 0.8168 H 0 0 -1.9267 2.9325 0.2037 H 0 0 -2.5705 2.1357 1.6606 H 0 0 -4.3363 3.0690 -0.2136 H 0 0 -4.7367 -2.1993 0.7635 H 0 0 -5.1678 -0.7395 1.6870 H 0 0 -7.1272 -1.7388 0.4802 H 0 0 -6.2835 -1.4807 -1.0652 H 0 0 -6.2443 2.2327 -0.8505 H 0 0 -5.9393 0.8525 -1.9360 H 0 0 -8.5850 1.2555 -0.7326 H 0 0 -3.5258 -2.0472 -1.3392 H 0 0 -4.8024 -0.9996 -2.0034 H 0 0 -3.1041 -0.4683 -2.0447 H 0 0 0.6591 -1.6959 -1.4024 H 0 0 -0.8479 -0.7498 -1.4494 H 0 0 0.7259 0.0793 -1.5135 H 0 0 7.5686 1.5898 0.1699 H 0 0 5.1517 1.7214 -1.6897 H 0 0 6.3875 2.9886 -1.5025 H 0 0 6.8307 1.4080 -2.1905 H 0 0 5.7630 3.1863 0.8684 H 0 0 4.5913 1.8490 0.7855 H 0 0 5.9186 1.7971 1.9703 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 2 41 1 0 2 42 1 0 3 4 1 0 3 5 1 0 3 35 1 0 5 6 2 0 5 43 1 0 6 7 1 0 6 44 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 45 1 0 9 46 1 0 9 47 1 0 10 11 1 0 10 16 1 0 10 12 1 0 12 13 1 0 12 48 1 0 12 49 1 0 13 14 1 0 13 50 1 0 13 51 1 0 14 15 1 0 14 21 1 0 14 16 1 0 16 17 1 0 16 34 1 0 17 18 1 0 17 52 1 0 17 53 1 0 18 19 1 0 18 54 1 0 18 55 1 0 19 20 1 0 19 26 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 56 1 0 23 57 1 0 24 25 2 0 24 58 1 0 25 31 1 0 25 26 1 0 26 27 1 0 26 33 1 0 27 28 1 0 27 59 1 0 27 60 1 0 28 29 1 0 28 61 1 0 28 62 1 0 29 30 1 0 29 31 1 0 29 32 1 0 31 63 1 0 31 64 1 0 32 65 1 0 33 66 1 0 33 67 1 0 33 68 1 0 34 69 1 0 34 70 1 0 34 71 1 0 35 36 1 0 35 37 1 0 35 72 1 0 36 73 1 0 36 74 1 0 36 75 1 0 37 76 1 0 37 77 1 0 37 78 1 0 M END > Phyto_00881 > Stigmasterol $$$$ Phyto_00882 SciTegic07211614013D 61 65 0 0 0 0 999 V2000 -2.0932 0.4824 -1.5734 C 0 0 -1.5195 0.7646 -0.1834 C 0 0 2 0 0 0 -0.5752 1.9694 -0.1922 C 0 0 0.7322 1.6264 -0.9011 C 0 0 1.4312 0.5058 -0.1241 C 0 0 1 0 0 0 1.5842 0.8161 0.9096 H 0 0 0.5425 -0.7364 -0.1622 C 0 0 2 0 0 0 0.4114 -1.0350 -1.2022 H 0 0 -0.8308 -0.4745 0.4152 C 0 0 1 0 0 0 -0.7808 -0.1649 1.9227 C 0 0 -2.1449 0.5094 2.1971 C 0 0 -2.6322 1.0795 0.8519 C 0 0 2 0 0 0 -2.7759 2.1571 0.9310 H 0 0 -3.9216 0.4144 0.4444 C 0 0 -5.0430 1.0240 0.0687 C 0 0 -6.0641 0.0209 -0.2454 C 0 0 -7.1928 0.2687 -0.6218 O 0 0 -5.5651 -1.2157 -0.0610 O 0 0 -4.1872 -1.0718 0.3846 C 0 0 -1.6657 -1.6169 0.2148 O 0 0 1.2294 -1.8804 0.5869 C 0 0 2.5715 -2.1926 -0.0780 C 0 0 3.4616 -0.9488 -0.0383 C 0 0 1 0 0 0 2.7742 0.1936 -0.7886 C 0 0 2 0 0 0 3.6636 1.4377 -0.7493 C 0 0 3.8991 1.8512 0.7048 C 0 0 4.5868 0.7086 1.4549 C 0 0 1 0 0 0 4.7543 1.0030 2.4909 H 0 0 3.6972 -0.5356 1.4157 C 0 0 5.8404 0.4176 0.8338 O 0 0 2.5432 -0.2134 -2.2211 C 0 0 1.4207 -0.2501 -2.6649 O 0 0 4.7150 -1.2402 -0.6597 O 0 0 -2.7348 1.3098 -1.8765 H 0 0 -1.2774 0.3746 -2.2881 H 0 0 -2.6762 -0.4382 -1.5458 H 0 0 -1.0569 2.7991 -0.7094 H 0 0 -0.3599 2.2641 0.8349 H 0 0 0.5207 1.2908 -1.9164 H 0 0 1.3742 2.5068 -0.9305 H 0 0 -0.6838 -1.0841 2.5005 H 0 0 0.0394 0.5169 2.1477 H 0 0 -2.0245 1.3143 2.9221 H 0 0 -2.8569 -0.2267 2.5705 H 0 0 -5.1796 2.0934 0.0048 H 0 0 -4.0640 -1.5152 1.3727 H 0 0 -3.5111 -1.5456 -0.3271 H 0 0 -1.2980 -2.4393 0.5663 H 0 0 1.3970 -1.5872 1.6233 H 0 0 0.5950 -2.7663 0.5581 H 0 0 3.0610 -3.0069 0.4563 H 0 0 2.4039 -2.4867 -1.1141 H 0 0 3.1735 2.2517 -1.2835 H 0 0 4.6197 1.2159 -1.2233 H 0 0 2.9430 2.0734 1.1788 H 0 0 4.5330 2.7374 0.7325 H 0 0 2.7411 -0.3137 1.8898 H 0 0 4.1872 -1.3496 1.9499 H 0 0 6.4563 1.1630 0.8226 H 0 0 3.3815 -0.4723 -2.8508 H 0 0 5.2069 -1.9568 -0.2359 H 0 0 1 2 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 9 1 0 2 12 1 0 2 3 1 0 3 4 1 0 3 37 1 0 3 38 1 0 4 5 1 0 4 39 1 0 4 40 1 0 5 6 1 0 5 24 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 21 1 0 9 10 1 0 9 20 1 0 10 11 1 0 10 41 1 0 10 42 1 0 11 12 1 0 11 43 1 0 11 44 1 0 12 13 1 0 12 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 45 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 46 1 0 19 47 1 0 20 48 1 0 21 22 1 0 21 49 1 0 21 50 1 0 22 23 1 0 22 51 1 0 22 52 1 0 23 29 1 0 23 24 1 0 23 33 1 0 24 25 1 0 24 31 1 0 25 26 1 0 25 53 1 0 25 54 1 0 26 27 1 0 26 55 1 0 26 56 1 0 27 28 1 0 27 29 1 0 27 30 1 0 29 57 1 0 29 58 1 0 30 59 1 0 31 32 2 0 31 60 1 0 33 61 1 0 M END > Phyto_00882 > Strophanthidine $$$$ Phyto_00883 SciTegic07211614013D 85 90 0 0 0 0 999 V2000 6.2353 -3.2501 -0.6079 C 0 0 5.6800 -1.8545 -0.3167 C 0 0 1 0 0 0 4.9414 -1.9166 0.4825 H 0 0 6.8219 -0.9303 0.1140 C 0 0 1 0 0 0 7.5810 -0.9005 -0.6676 H 0 0 6.2681 0.4790 0.3454 C 0 0 2 0 0 0 5.5466 0.4577 1.1622 H 0 0 5.5808 0.9623 -0.9353 C 0 0 2 0 0 0 5.1356 1.9421 -0.7624 H 0 0 4.4868 -0.0350 -1.3256 C 0 0 1 0 0 0 4.0229 0.2814 -2.2598 H 0 0 5.0642 -1.3311 -1.4953 O 0 0 3.4978 -0.0848 -0.2953 O 0 0 2.3186 -0.8070 -0.6560 C 0 0 1 0 0 0 2.5868 -1.6385 -1.3078 H 0 0 1.6441 -1.3459 0.6072 C 0 0 1.2679 -0.1790 1.5223 C 0 0 2 0 0 0 0.7864 -0.5633 2.4214 H 0 0 0.3051 0.7563 0.7884 C 0 0 2 0 0 0 -0.9616 -0.0123 0.4060 C 0 0 2 0 0 0 -0.7006 -0.8512 -0.2393 H 0 0 -1.9242 0.9202 -0.3274 C 0 0 1 0 0 0 -2.1599 1.7605 0.3257 H 0 0 -1.2510 1.4587 -1.5919 C 0 0 0.0145 2.2281 -1.2089 C 0 0 0.9786 1.2937 -0.4756 C 0 0 2 0 0 0 1.3536 0.1261 -1.3904 C 0 0 2.1587 2.0150 -0.1163 O 0 0 -3.2195 0.2276 -0.6731 C 0 0 1 0 0 0 -3.0285 -0.9086 -1.6947 C 0 0 -4.3243 -1.7321 -1.5720 C 0 0 -4.8791 -1.4557 -0.1622 C 0 0 1 0 0 0 -4.9459 -2.3856 0.4026 H 0 0 -3.8752 -0.4886 0.5203 C 0 0 1 0 0 0 -2.8547 -1.3614 1.2549 C 0 0 -1.6504 -0.5173 1.6783 C 0 0 1 0 0 0 -1.9636 0.3315 2.2863 H 0 0 -0.7452 -1.3360 2.4213 O 0 0 -4.5578 0.4997 1.4680 C 0 0 -6.2369 -0.8090 -0.2580 C 0 0 -7.3427 -1.1914 0.3754 C 0 0 -8.4474 -0.2989 0.0142 C 0 0 -9.5841 -0.3905 0.4342 O 0 0 -8.0179 0.6347 -0.8555 O 0 0 -6.6033 0.3930 -1.0968 C 0 0 -4.1366 1.1858 -1.2052 O 0 0 -0.0669 1.9247 1.7035 C 0 0 1.1148 2.6437 2.0621 O 0 0 2.4477 0.5413 1.8848 O 0 0 6.5427 1.0539 -1.9881 O 0 0 7.3392 1.3651 0.6767 O 0 0 7.4019 -1.4202 1.3247 O 0 0 6.7058 -3.6487 0.2909 H 0 0 6.9735 -3.1878 -1.4074 H 0 0 5.4221 -3.9080 -0.9146 H 0 0 0.7445 -1.8964 0.3320 H 0 0 2.3312 -2.0110 1.1304 H 0 0 -0.9868 0.6270 -2.2451 H 0 0 -1.9378 2.1257 -2.1131 H 0 0 -0.2500 3.0610 -0.5574 H 0 0 0.4940 2.6102 -2.1101 H 0 0 1.8334 0.5095 -2.2909 H 0 0 0.4536 -0.4244 -1.6644 H 0 0 2.6381 2.3854 -0.8700 H 0 0 -2.9370 -0.5064 -2.7037 H 0 0 -2.1568 -1.5114 -1.4400 H 0 0 -4.0963 -2.7922 -1.6823 H 0 0 -5.0501 -1.4261 -2.3254 H 0 0 -3.3175 -1.7794 2.1489 H 0 0 -2.5402 -2.1741 0.6002 H 0 0 -1.1171 -1.6900 3.2408 H 0 0 -5.2652 1.1109 0.9076 H 0 0 -5.0887 -0.0499 2.2453 H 0 0 -3.8059 1.1421 1.9262 H 0 0 -7.4146 -2.0291 1.0532 H 0 0 -6.0168 1.2586 -0.7888 H 0 0 -6.4336 0.1801 -2.1522 H 0 0 -3.8187 1.6350 -2.0003 H 0 0 -0.7532 2.5911 1.1811 H 0 0 -0.5469 1.5422 2.6043 H 0 0 0.9540 3.4000 2.6428 H 0 0 3.1344 -0.0066 2.2890 H 0 0 6.1761 1.3548 -2.8308 H 0 0 7.0600 2.2770 0.8368 H 0 0 7.7690 -2.3118 1.2522 H 0 0 1 2 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 52 1 0 6 7 1 0 6 8 1 0 6 51 1 0 8 9 1 0 8 10 1 0 8 50 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 27 1 0 14 16 1 0 16 17 1 0 16 56 1 0 16 57 1 0 17 18 1 0 17 19 1 0 17 49 1 0 19 26 1 0 19 20 1 0 19 47 1 0 20 21 1 0 20 36 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 29 1 0 24 25 1 0 24 58 1 0 24 59 1 0 25 26 1 0 25 60 1 0 25 61 1 0 26 27 1 0 26 28 1 0 27 62 1 0 27 63 1 0 28 64 1 0 29 34 1 0 29 30 1 0 29 46 1 0 30 31 1 0 30 65 1 0 30 66 1 0 31 32 1 0 31 67 1 0 31 68 1 0 32 33 1 0 32 34 1 0 32 40 1 0 34 35 1 0 34 39 1 0 35 36 1 0 35 69 1 0 35 70 1 0 36 37 1 0 36 38 1 0 38 71 1 0 39 72 1 0 39 73 1 0 39 74 1 0 40 45 1 0 40 41 2 0 41 42 1 0 41 75 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 76 1 0 45 77 1 0 46 78 1 0 47 48 1 0 47 79 1 0 47 80 1 0 48 81 1 0 49 82 1 0 50 83 1 0 51 84 1 0 52 85 1 0 M END > Phyto_00883 > g-Strophanthin $$$$ Phyto_00884 SciTegic07211614013D 47 53 0 0 0 0 999 V2000 0.4847 -1.8331 1.6402 C 0 0 -0.4391 -3.0394 1.4109 C 0 0 -1.1022 -2.8320 0.0922 N 0 0 -2.3989 -2.2326 0.3638 C 0 0 -2.6590 -0.8902 -0.2094 C 0 0 -3.6695 -0.1708 0.2212 C 0 0 -3.8058 1.2587 -0.2250 C 0 0 -2.7452 2.0046 0.3803 O 0 0 -1.5663 2.1468 -0.4198 C 0 0 1 0 0 0 -1.8494 2.5939 -1.3726 H 0 0 -0.6059 3.0975 0.2923 C 0 0 0.8032 2.5913 0.4053 C 0 0 1.7167 3.3779 0.5391 O 0 0 1.0623 1.2668 0.3706 N 0 0 -0.0903 0.3187 0.4625 C 0 0 1 0 0 0 -0.6090 0.4131 1.4165 H 0 0 -0.9341 0.8084 -0.7034 C 0 0 1 0 0 0 -0.2073 1.0130 -1.4895 H 0 0 -1.8091 -0.2649 -1.2875 C 0 0 1 0 0 0 -2.4415 0.1499 -2.0724 H 0 0 -0.8681 -1.3462 -1.8497 C 0 0 -0.1659 -1.9981 -0.6761 C 0 0 1 0 0 0 0.5991 -2.6586 -1.0843 H 0 0 0.5128 -1.0596 0.2951 C 0 0 2 0 0 0 1.9610 -0.8083 -0.0270 C 0 0 2.9541 -1.7098 -0.3568 C 0 0 4.2321 -1.2017 -0.5576 C 0 0 4.4955 0.1461 -0.4268 C 0 0 3.5054 1.0580 -0.1019 C 0 0 2.2102 0.5641 0.0934 C 0 0 1.4876 -2.1716 1.9002 H 0 0 0.0859 -1.1977 2.4310 H 0 0 0.1463 -3.9587 1.3928 H 0 0 -1.1880 -3.0906 2.2011 H 0 0 -3.1662 -2.9107 -0.0097 H 0 0 -2.5161 -2.1634 1.4452 H 0 0 -4.3977 -0.6027 0.8917 H 0 0 -3.7257 1.3165 -1.3105 H 0 0 -4.7682 1.6565 0.0972 H 0 0 -0.5907 4.0430 -0.2499 H 0 0 -0.9869 3.2854 1.2961 H 0 0 -1.4461 -2.0919 -2.3955 H 0 0 -0.1343 -0.8889 -2.5134 H 0 0 2.7455 -2.7645 -0.4589 H 0 0 5.0343 -1.8750 -0.8213 H 0 0 5.5038 0.5005 -0.5821 H 0 0 3.7243 2.1109 -0.0026 H 0 0 1 24 1 0 1 2 1 0 1 31 1 0 1 32 1 0 2 3 1 0 2 33 1 0 2 34 1 0 3 22 1 0 3 4 1 0 4 5 1 0 4 35 1 0 4 36 1 0 5 19 1 0 5 6 2 0 6 7 1 0 6 37 1 0 7 8 1 0 7 38 1 0 7 39 1 0 8 9 1 0 9 10 1 0 9 17 1 0 9 11 1 0 11 12 1 0 11 40 1 0 11 41 1 0 12 13 2 0 12 14 1 0 14 30 1 0 14 15 1 0 15 16 1 0 15 24 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 42 1 0 21 43 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 30 1 0 25 26 2 0 26 27 1 0 26 44 1 0 27 28 2 0 27 45 1 0 28 29 1 0 28 46 1 0 29 30 2 0 29 47 1 0 M END > Phyto_00884 > Strychnin $$$$ Phyto_00885 SciTegic07211614013D 106111 0 0 0 0 999 V2000 0.7394 0.8350 -0.7978 C 0 0 0.4414 -0.6358 -0.4994 C 0 0 2 0 0 0 0.4850 -0.8043 0.5766 H 0 0 1.4793 -1.5179 -1.1962 C 0 0 2.8604 -1.2542 -0.5929 C 0 0 3.8982 -2.1364 -1.2897 C 0 0 1 0 0 0 3.8546 -1.9679 -2.3657 H 0 0 5.2952 -1.7843 -0.7745 C 0 0 5.3564 -2.0208 0.7359 C 0 0 6.3330 -2.6665 -1.4713 C 0 0 5.5735 -0.4107 -1.0532 O 0 0 6.8280 0.0437 -0.5415 C 0 0 1 0 0 0 7.6031 -0.6846 -0.7802 H 0 0 7.1805 1.3913 -1.1766 C 0 0 1 0 0 0 6.3860 2.1091 -0.9726 H 0 0 8.4959 1.9001 -0.5789 C 0 0 2 0 0 0 9.3005 1.2071 -0.8251 H 0 0 8.3494 1.9952 0.9429 C 0 0 1 0 0 0 7.5785 2.7252 1.1897 H 0 0 7.9517 0.6243 1.4962 C 0 0 2 0 0 0 8.7417 -0.0963 1.2845 H 0 0 6.7373 0.1960 0.8765 O 0 0 7.7448 0.7249 3.0088 C 0 0 7.4880 -0.5758 3.5420 O 0 0 9.5934 2.3997 1.5181 O 0 0 8.7952 3.1917 -1.1120 O 0 0 7.3272 1.2298 -2.5889 O 0 0 3.6199 -3.5100 -1.0110 O 0 0 -0.9555 -0.9878 -1.0146 C 0 0 1 0 0 0 -1.0418 -0.7356 -2.0715 H 0 0 -1.2425 -2.4935 -0.7981 C 0 0 -2.5226 -2.5750 0.0761 C 0 0 -3.2120 -1.2328 -0.1958 C 0 0 2 0 0 0 -2.0198 -0.2487 -0.2042 C 0 0 2 0 0 0 -2.5321 1.0407 -0.8231 C 0 0 -3.5235 1.6550 0.1630 C 0 0 -4.6003 0.6724 0.6414 C 0 0 2 0 0 0 -4.2199 -0.7892 0.8373 C 0 0 1 0 0 0 -3.7197 -0.8471 1.8040 H 0 0 -5.3706 -1.7629 0.8850 C 0 0 2 0 0 0 -5.4041 -2.2906 -0.0682 H 0 0 -6.7400 -1.1891 1.1471 C 0 0 -7.0701 -0.0810 0.1624 C 0 0 2 0 0 0 -7.0101 -0.4752 -0.8520 H 0 0 -6.0421 1.0390 0.3335 C 0 0 1 0 0 0 -5.5084 1.2537 1.7544 C 0 0 -6.3595 2.2850 -0.4614 C 0 0 -5.5196 2.8521 -1.1182 O 0 0 -7.7914 2.7847 -0.3899 C 0 0 -8.7382 1.6036 -0.6179 C 0 0 2 0 0 0 -9.7689 1.9426 -0.5137 H 0 0 -8.4647 0.4944 0.4010 C 0 0 -8.5437 1.0707 1.8162 C 0 0 -9.5082 -0.6132 0.2421 C 0 0 -8.5448 1.0910 -1.9377 O 0 0 -5.0931 -2.7232 1.9062 O 0 0 -1.5236 -0.0037 1.2222 C 0 0 -3.8668 -1.2591 -1.5784 C 0 0 0.0401 1.4659 -0.2491 H 0 0 1.7585 1.0690 -0.4900 H 0 0 0.6318 1.0178 -1.8670 H 0 0 1.2165 -2.5667 -1.0577 H 0 0 1.4976 -1.2855 -2.2610 H 0 0 3.1231 -0.2055 -0.7314 H 0 0 2.8421 -1.4866 0.4719 H 0 0 5.0313 -3.0372 0.9579 H 0 0 6.3799 -1.8825 1.0841 H 0 0 4.7015 -1.3112 1.2416 H 0 0 6.2895 -2.4980 -2.5473 H 0 0 7.3283 -2.4157 -1.1043 H 0 0 6.1208 -3.7143 -1.2587 H 0 0 8.6416 1.1367 3.4715 H 0 0 6.8964 1.3769 3.2168 H 0 0 7.3467 -0.5878 4.4985 H 0 0 9.9090 3.2595 1.2080 H 0 0 8.8949 3.2068 -2.0737 H 0 0 6.5316 0.9053 -3.0324 H 0 0 3.6416 -3.7327 -0.0702 H 0 0 -0.4058 -2.9631 -0.2809 H 0 0 -1.4126 -2.9835 -1.7569 H 0 0 -2.2637 -2.6687 1.1308 H 0 0 -3.1544 -3.4043 -0.2419 H 0 0 -1.7021 1.7271 -0.9907 H 0 0 -3.0318 0.8257 -1.7677 H 0 0 -2.9728 2.0187 1.0305 H 0 0 -4.0129 2.5026 -0.3166 H 0 0 -7.4828 -1.9816 1.0551 H 0 0 -6.7711 -0.7878 2.1600 H 0 0 -5.8536 0.5720 2.5317 H 0 0 -5.3204 2.2781 2.0758 H 0 0 -7.9783 3.2183 0.5925 H 0 0 -7.9538 3.5395 -1.1593 H 0 0 -9.5385 1.4825 1.9858 H 0 0 -8.3489 0.2808 2.5415 H 0 0 -7.7998 1.8594 1.9293 H 0 0 -9.4514 -1.0239 -0.7660 H 0 0 -9.3132 -1.4028 0.9677 H 0 0 -10.5033 -0.2018 0.4113 H 0 0 -8.7154 1.7349 -2.6387 H 0 0 -5.7536 -3.4261 1.9751 H 0 0 -1.1267 -0.9319 1.6333 H 0 0 -0.7388 0.7526 1.2090 H 0 0 -2.3517 0.3428 1.8405 H 0 0 -4.3575 -0.3041 -1.7662 H 0 0 -3.1046 -1.4316 -2.3382 H 0 0 -4.6049 -2.0603 -1.6156 H 0 0 1 2 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 3 1 0 2 4 1 0 2 29 1 0 4 5 1 0 4 62 1 0 4 63 1 0 5 6 1 0 5 64 1 0 5 65 1 0 6 7 1 0 6 8 1 0 6 28 1 0 8 9 1 0 8 10 1 0 8 11 1 0 9 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 10 71 1 0 11 12 1 0 12 13 1 0 12 22 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 27 1 0 16 17 1 0 16 18 1 0 16 26 1 0 18 19 1 0 18 20 1 0 18 25 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 23 72 1 0 23 73 1 0 24 74 1 0 25 75 1 0 26 76 1 0 27 77 1 0 28 78 1 0 29 30 1 0 29 34 1 0 29 31 1 0 31 32 1 0 31 79 1 0 31 80 1 0 32 33 1 0 32 81 1 0 32 82 1 0 33 38 1 0 33 34 1 0 33 58 1 0 34 35 1 0 34 57 1 0 35 36 1 0 35 83 1 0 35 84 1 0 36 37 1 0 36 85 1 0 36 86 1 0 37 45 1 0 37 46 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 40 56 1 0 42 43 1 0 42 87 1 0 42 88 1 0 43 44 1 0 43 52 1 0 43 45 1 0 45 46 1 0 45 47 1 0 46 89 1 0 46 90 1 0 47 48 2 0 47 49 1 0 49 50 1 0 49 91 1 0 49 92 1 0 50 51 1 0 50 52 1 0 50 55 1 0 52 53 1 0 52 54 1 0 53 93 1 0 53 94 1 0 53 95 1 0 54 96 1 0 54 97 1 0 54 98 1 0 55 99 1 0 56100 1 0 57101 1 0 57102 1 0 57103 1 0 58104 1 0 58105 1 0 58106 1 0 M END > Phyto_00885 > Sutherlandioside B $$$$ Phyto_00886 SciTegic07211614013D 103108 0 0 0 0 999 V2000 -0.4497 -0.7195 -0.6344 C 0 0 -0.1859 0.7500 -0.2999 C 0 0 2 0 0 0 -0.2455 0.8934 0.7790 H 0 0 -1.2337 1.6261 -0.9895 C 0 0 -2.6159 1.3206 -0.4089 C 0 0 -3.6637 2.1967 -1.0985 C 0 0 1 0 0 0 -3.6041 2.0533 -2.1774 H 0 0 -5.0589 1.8046 -0.6082 C 0 0 -5.1426 2.0059 0.9062 C 0 0 -6.1067 2.6807 -1.2978 C 0 0 -5.3053 0.4321 -0.9206 O 0 0 -6.5985 -0.0307 -0.5263 C 0 0 1 0 0 0 -7.3478 0.7158 -0.7902 H 0 0 -6.9118 -1.3450 -1.2460 C 0 0 1 0 0 0 -6.1399 -2.0794 -1.0157 H 0 0 -8.2726 -1.8653 -0.7730 C 0 0 2 0 0 0 -9.0509 -1.1535 -1.0482 H 0 0 -8.2432 -2.0291 0.7497 C 0 0 1 0 0 0 -7.4988 -2.7776 1.0212 H 0 0 -7.8785 -0.6883 1.3923 C 0 0 2 0 0 0 -8.6447 0.0494 1.1539 H 0 0 -6.6173 -0.2461 0.8862 O 0 0 -7.7881 -0.8578 2.9102 C 0 0 -7.5629 0.4152 3.5191 O 0 0 -9.5304 -2.4450 1.2103 O 0 0 -8.5402 -3.1289 -1.3846 O 0 0 -6.9508 -1.1196 -2.6566 O 0 0 -3.4173 3.5692 -0.7861 O 0 0 1.2094 1.1421 -0.7902 C 0 0 1 0 0 0 1.3017 0.9697 -1.8625 H 0 0 1.5172 2.6226 -0.4408 C 0 0 3.0142 2.6769 -0.0489 C 0 0 3.5361 1.2570 -0.2493 C 0 0 2 0 0 0 2.2916 0.3695 -0.0213 C 0 0 2 0 0 0 2.6380 -0.9899 -0.6103 C 0 0 3.7221 -1.6138 0.2639 C 0 0 4.9061 -0.6826 0.5584 C 0 0 2 0 0 0 4.6564 0.8155 0.6574 C 0 0 1 0 0 0 4.3269 1.0127 1.6775 H 0 0 5.8736 1.6764 0.4205 C 0 0 2 0 0 0 5.8432 2.0262 -0.6114 H 0 0 7.2066 1.0523 0.6571 C 0 0 7.3948 -0.2055 -0.1760 C 0 0 2 0 0 0 7.3356 0.0455 -1.2350 H 0 0 6.2844 -1.1970 0.1791 C 0 0 1 0 0 0 5.8577 -1.2492 1.6456 C 0 0 6.4109 -2.5125 -0.5579 C 0 0 5.4410 -3.1276 -0.9492 O 0 0 7.7838 -2.9994 -0.7711 C 0 0 8.8246 -2.2381 -0.4673 C 0 0 8.7426 -0.8627 0.1201 C 0 0 9.8597 0.0003 -0.4701 C 0 0 8.9311 -0.9559 1.6355 C 0 0 5.7787 2.8195 1.2728 O 0 0 1.9456 0.2685 1.4657 C 0 0 3.9998 1.0972 -1.6986 C 0 0 -1.4895 -0.9613 -0.4141 H 0 0 -0.2528 -0.8923 -1.6924 H 0 0 0.2052 -1.3518 -0.0349 H 0 0 -0.9944 2.6766 -0.8246 H 0 0 -1.2347 1.4173 -2.0593 H 0 0 -2.8552 0.2701 -0.5738 H 0 0 -2.6149 1.5295 0.6609 H 0 0 -4.8247 3.0181 1.1563 H 0 0 -6.1705 1.8559 1.2364 H 0 0 -4.4923 1.2872 1.4047 H 0 0 -6.0471 2.5372 -2.3767 H 0 0 -7.1007 2.4013 -0.9486 H 0 0 -5.9188 3.7276 -1.0595 H 0 0 -8.7207 -1.2798 3.2848 H 0 0 -6.9630 -1.5275 3.1525 H 0 0 -7.4948 0.3836 4.4832 H 0 0 -9.8279 -3.2868 0.8389 H 0 0 -8.5664 -3.1005 -2.3508 H 0 0 -6.1217 -0.7840 -3.0243 H 0 0 -3.4546 3.7703 0.1590 H 0 0 1.3341 3.2574 -1.3077 H 0 0 0.8992 2.9454 0.3971 H 0 0 3.1209 2.9747 0.9941 H 0 0 3.5504 3.3711 -0.6960 H 0 0 1.7517 -1.6241 -0.6268 H 0 0 3.0275 -0.8682 -1.6210 H 0 0 4.1003 -2.5145 -0.2198 H 0 0 3.2604 -1.8986 1.2093 H 0 0 7.2932 0.7954 1.7128 H 0 0 7.9876 1.7682 0.4008 H 0 0 6.3201 -0.5394 2.3314 H 0 0 5.6181 -2.2255 2.0671 H 0 0 7.9440 -3.9864 -1.1793 H 0 0 9.8086 -2.6402 -0.6584 H 0 0 9.8286 0.9926 -0.0201 H 0 0 10.8245 -0.4626 -0.2626 H 0 0 9.7220 0.0857 -1.5480 H 0 0 8.1284 -1.5551 2.0653 H 0 0 9.8909 -1.4239 1.8542 H 0 0 8.9082 0.0449 2.0668 H 0 0 6.5206 3.4342 1.1904 H 0 0 1.0085 -0.2754 1.5846 H 0 0 2.7419 -0.2610 1.9888 H 0 0 1.8400 1.2699 1.8830 H 0 0 3.1515 1.2358 -2.3689 H 0 0 4.7635 1.8428 -1.9200 H 0 0 4.4148 0.0992 -1.8394 H 0 0 1 2 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 3 1 0 2 4 1 0 2 29 1 0 4 5 1 0 4 60 1 0 4 61 1 0 5 6 1 0 5 62 1 0 5 63 1 0 6 7 1 0 6 8 1 0 6 28 1 0 8 9 1 0 8 10 1 0 8 11 1 0 9 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 10 69 1 0 11 12 1 0 12 13 1 0 12 22 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 27 1 0 16 17 1 0 16 18 1 0 16 26 1 0 18 19 1 0 18 20 1 0 18 25 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 23 70 1 0 23 71 1 0 24 72 1 0 25 73 1 0 26 74 1 0 27 75 1 0 28 76 1 0 29 30 1 0 29 34 1 0 29 31 1 0 31 32 1 0 31 77 1 0 31 78 1 0 32 33 1 0 32 79 1 0 32 80 1 0 33 38 1 0 33 34 1 0 33 56 1 0 34 35 1 0 34 55 1 0 35 36 1 0 35 81 1 0 35 82 1 0 36 37 1 0 36 83 1 0 36 84 1 0 37 45 1 0 37 46 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 40 54 1 0 42 43 1 0 42 85 1 0 42 86 1 0 43 44 1 0 43 51 1 0 43 45 1 0 45 46 1 0 45 47 1 0 46 87 1 0 46 88 1 0 47 48 2 0 47 49 1 0 49 50 2 0 49 89 1 0 50 51 1 0 50 90 1 0 51 52 1 0 51 53 1 0 52 91 1 0 52 92 1 0 52 93 1 0 53 94 1 0 53 95 1 0 53 96 1 0 54 97 1 0 55 98 1 0 55 99 1 0 55100 1 0 56101 1 0 56102 1 0 56103 1 0 M END > Phyto_00886 > Sutherlandioside D $$$$ Phyto_00887 SciTegic07211614013D 47 49 0 0 0 0 999 V2000 2.9598 3.6370 0.6572 C 0 0 2.6827 2.5178 0.0353 C 0 0 1.9035 1.4373 0.7399 C 0 0 2 0 0 0 1.6626 1.7605 1.7526 H 0 0 2.7377 0.1524 0.7939 C 0 0 2 0 0 0 2.2859 -0.5471 1.4972 H 0 0 4.1547 0.4910 1.2484 C 0 0 5.1454 -0.6244 0.9642 C 0 0 4.5666 -1.7325 0.2884 O 0 0 3.7944 -1.4564 -0.7950 C 0 0 3.9479 -2.0128 -1.8660 O 0 0 2.7819 -0.4702 -0.5809 C 0 0 1.9354 -0.1360 -1.5532 C 0 0 0.9674 0.7836 -1.3963 O 0 0 0.6088 1.1491 -0.0311 C 0 0 1 0 0 0 -0.0215 2.0384 -0.0364 H 0 0 -0.0895 0.0665 0.5873 O 0 0 -1.3675 -0.2066 0.0092 C 0 0 1 0 0 0 -1.2534 -0.3766 -1.0613 H 0 0 -1.9677 -1.4538 0.6634 C 0 0 1 0 0 0 -2.0444 -1.2995 1.7397 H 0 0 -3.3622 -1.7050 0.0816 C 0 0 2 0 0 0 -3.2807 -1.9084 -0.9862 H 0 0 -4.2270 -0.4600 0.3015 C 0 0 1 0 0 0 -4.3504 -0.2852 1.3703 H 0 0 -3.5396 0.7489 -0.3387 C 0 0 2 0 0 0 -3.4541 0.5914 -1.4138 H 0 0 -2.2360 0.9076 0.2249 O 0 0 -4.3676 2.0074 -0.0715 C 0 0 -3.7884 3.1147 -0.7647 O 0 0 -5.5078 -0.6556 -0.3013 O 0 0 -3.9610 -2.8248 0.7371 O 0 0 -1.1301 -2.5812 0.3998 O 0 0 2.6336 3.7835 1.6763 H 0 0 3.5144 4.4131 0.1508 H 0 0 3.0089 2.3712 -0.9838 H 0 0 4.4833 1.3932 0.7325 H 0 0 4.1432 0.6843 2.3211 H 0 0 5.9548 -0.2258 0.3527 H 0 0 5.5628 -0.9707 1.9097 H 0 0 2.0306 -0.6260 -2.5109 H 0 0 -5.3878 1.8524 -0.4226 H 0 0 -4.3791 2.2144 0.9986 H 0 0 -4.2627 3.9482 -0.6404 H 0 0 -6.0005 -1.4067 0.0568 H 0 0 -3.4651 -3.6492 0.6391 H 0 0 -0.2285 -2.4887 0.7368 H 0 0 1 2 2 0 1 34 1 0 1 35 1 0 2 3 1 0 2 36 1 0 3 4 1 0 3 15 1 0 3 5 1 0 5 6 1 0 5 12 1 0 5 7 1 0 7 8 1 0 7 37 1 0 7 38 1 0 8 9 1 0 8 39 1 0 8 40 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 41 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 28 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 33 1 0 22 23 1 0 22 24 1 0 22 32 1 0 24 25 1 0 24 26 1 0 24 31 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 29 42 1 0 29 43 1 0 30 44 1 0 31 45 1 0 32 46 1 0 33 47 1 0 M END > Phyto_00887 > Sweroside $$$$ Phyto_00888 SciTegic07211614013D 48 50 0 0 0 0 999 V2000 2.1096 -0.6245 -3.3243 C 0 0 2.1236 -0.7768 -2.0233 C 0 0 1.7337 0.3697 -1.1262 C 0 0 1 0 0 0 1.4555 1.2239 -1.7435 H 0 0 0.5351 -0.0450 -0.2851 C 0 0 2 0 0 0 0.2336 -1.0526 -0.5714 H 0 0 -0.5459 0.8532 -0.5437 O 0 0 -1.7668 0.4960 0.1074 C 0 0 1 0 0 0 -1.5913 0.3935 1.1783 H 0 0 -2.8134 1.5863 -0.1364 C 0 0 2 0 0 0 -2.9590 1.7182 -1.2086 H 0 0 -2.3660 2.8151 0.4395 O 0 0 -4.1360 1.1680 0.5134 C 0 0 1 0 0 0 -4.0021 1.0849 1.5919 H 0 0 -5.1388 2.1454 0.2283 O 0 0 -4.5654 -0.1877 -0.0557 C 0 0 2 0 0 0 -4.7480 -0.0933 -1.1261 H 0 0 -5.7607 -0.6222 0.5960 O 0 0 -3.4511 -1.2095 0.1851 C 0 0 1 0 0 0 -3.2977 -1.3343 1.2570 H 0 0 -3.8472 -2.5517 -0.4335 C 0 0 -2.8615 -3.5345 -0.1103 O 0 0 -2.2420 -0.7449 -0.4185 O 0 0 0.8299 -0.0294 1.1311 O 0 0 1.9816 -0.6294 1.5207 C 0 0 3.0954 -0.2657 0.8432 C 0 0 2.9330 0.7514 -0.2605 C 0 0 2 0 0 0 2.7283 2.0514 0.2965 O 0 0 4.1978 0.7557 -1.1266 C 0 0 5.4239 0.7892 -0.2073 C 0 0 5.4748 -0.4335 0.5330 O 0 0 4.3495 -0.8108 1.1711 C 0 0 4.4204 -1.6449 2.0540 O 0 0 2.3890 -1.4462 -3.9672 H 0 0 1.8187 0.3226 -3.7541 H 0 0 2.4145 -1.7239 -1.5935 H 0 0 -1.5292 3.1375 0.0776 H 0 0 -4.9288 3.0311 0.5547 H 0 0 -6.5099 -0.0210 0.4852 H 0 0 -4.8140 -2.8629 -0.0379 H 0 0 -3.9144 -2.4469 -1.5164 H 0 0 -3.0481 -4.4122 -0.4709 H 0 0 2.0086 -1.3526 2.3224 H 0 0 3.4534 2.3570 0.8586 H 0 0 4.2246 -0.1457 -1.7390 H 0 0 4.1969 1.6351 -1.7706 H 0 0 6.3282 0.8914 -0.8073 H 0 0 5.3420 1.6304 0.4811 H 0 0 1 2 2 0 1 34 1 0 1 35 1 0 2 3 1 0 2 36 1 0 3 4 1 0 3 27 1 0 3 5 1 0 5 6 1 0 5 7 1 0 5 24 1 0 7 8 1 0 8 9 1 0 8 23 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 12 37 1 0 13 14 1 0 13 15 1 0 13 16 1 0 15 38 1 0 16 17 1 0 16 18 1 0 16 19 1 0 18 39 1 0 19 20 1 0 19 21 1 0 19 23 1 0 21 22 1 0 21 40 1 0 21 41 1 0 22 42 1 0 24 25 1 0 25 26 2 0 25 43 1 0 26 32 1 0 26 27 1 0 27 28 1 0 27 29 1 0 28 44 1 0 29 30 1 0 29 45 1 0 29 46 1 0 30 31 1 0 30 47 1 0 30 48 1 0 31 32 1 0 32 33 2 0 M END > Phyto_00888 > Swertiamarine $$$$ Phyto_00889 SciTegic07211614013D 25 25 0 0 0 0 999 V2000 -4.3678 0.9868 -0.9114 C 0 0 -3.5094 0.3082 0.0687 N 0 0 -2.0961 0.3899 -0.3234 C 0 0 -1.2353 -0.3263 0.7192 C 0 0 0.2216 -0.1379 0.3830 C 0 0 0.8131 -0.9244 -0.5882 C 0 0 2.1470 -0.7497 -0.9022 C 0 0 2.8960 0.2081 -0.2341 C 0 0 2.3016 0.9921 0.7439 C 0 0 0.9659 0.8174 1.0503 C 0 0 4.2097 0.3784 -0.5376 O 0 0 -1.5478 -1.7207 0.7183 O 0 0 -4.0836 2.0371 -0.9776 H 0 0 -4.2479 0.5158 -1.8870 H 0 0 -5.4086 0.9112 -0.5968 H 0 0 -3.7945 -0.6513 0.1959 H 0 0 -1.7962 1.4360 -0.3855 H 0 0 -1.9605 -0.0852 -1.2950 H 0 0 -1.4374 0.0907 1.7058 H 0 0 0.2308 -1.6731 -1.1046 H 0 0 2.6075 -1.3613 -1.6640 H 0 0 2.8826 1.7382 1.2657 H 0 0 0.5025 1.4278 1.8113 H 0 0 4.8089 -0.1702 -0.0130 H 0 0 -1.3918 -2.1582 -0.1299 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 17 1 0 3 18 1 0 4 5 1 0 4 12 1 0 4 19 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 20 1 0 7 8 2 0 7 21 1 0 8 9 1 0 8 11 1 0 9 10 2 0 9 22 1 0 10 23 1 0 11 24 1 0 12 25 1 0 M END > Phyto_00889 > Synephrine $$$$ Phyto_00890 SciTegic07211614013D 23 23 0 0 0 0 999 V2000 -2.9880 -1.8929 0.0065 C 0 0 -1.5773 -2.1206 0.0088 O 0 0 -0.7746 -1.0227 0.0060 C 0 0 -1.3336 0.2403 0.0011 C 0 0 -0.5064 1.3700 -0.0018 C 0 0 0.8850 1.2145 0.0003 C 0 0 1.4366 -0.0518 0.0052 C 0 0 0.6103 -1.1734 0.0138 C 0 0 1.1564 -2.4172 0.0247 O 0 0 2.7881 -0.2038 0.0077 O 0 0 3.5752 0.9890 0.0050 C 0 0 -1.0969 2.7147 -0.0075 C 0 0 -2.3025 2.8476 -0.0097 O 0 0 -3.2639 -1.3307 -0.8857 H 0 0 -3.2658 -1.3247 0.8942 H 0 0 -3.5105 -2.8495 0.0091 H 0 0 -2.4073 0.3564 -0.0002 H 0 0 1.5262 2.0836 -0.0016 H 0 0 1.3189 -2.7831 -0.8555 H 0 0 4.6330 0.7262 0.0074 H 0 0 3.3477 1.5723 -0.8872 H 0 0 3.3451 1.5781 0.8927 H 0 0 -0.4576 3.5851 -0.0098 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 18 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 19 1 0 10 11 1 0 11 20 1 0 11 21 1 0 11 22 1 0 12 13 2 0 12 23 1 0 M END > Phyto_00890 > Syringaldehyde $$$$ Phyto_00891 SciTegic07211614013D 24 24 0 0 0 0 999 V2000 1.3786 -3.4252 0.0060 C 0 0 1.9587 -2.1192 0.0081 O 0 0 1.1019 -1.0630 0.0057 C 0 0 -0.2629 -1.2811 0.0014 C 0 0 -1.1428 -0.1953 -0.0006 C 0 0 -0.6396 1.1086 0.0017 C 0 0 0.7261 1.3209 0.0061 C 0 0 1.6004 0.2372 0.0134 C 0 0 2.9426 0.4487 0.0229 O 0 0 1.2164 2.5895 0.0084 O 0 0 0.2627 3.6536 0.0061 C 0 0 -2.5996 -0.4249 -0.0048 C 0 0 -3.0358 -1.5590 -0.0064 O 0 0 -3.4468 0.6229 -0.0067 O 0 0 0.7588 -3.5489 0.8940 H 0 0 2.1703 -4.1744 0.0083 H 0 0 0.7644 -3.5484 -0.8860 H 0 0 -0.6490 -2.2897 -0.0001 H 0 0 -1.3173 1.9495 0.0005 H 0 0 3.3369 0.5130 -0.8577 H 0 0 -0.3652 3.5807 0.8941 H 0 0 0.7855 4.6101 0.0083 H 0 0 -0.3597 3.5818 -0.8858 H 0 0 -4.3928 0.4225 -0.0094 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 18 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 19 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 20 1 0 10 11 1 0 11 21 1 0 11 22 1 0 11 23 1 0 12 13 2 0 12 14 1 0 14 24 1 0 M END > Phyto_00891 > Syringic acid $$$$ Phyto_00892 SciTegic07211614013D 49 53 0 0 0 0 999 V2000 -2.9802 -1.4305 -1.7683 C 0 0 -1.4664 -1.2090 -1.7526 C 0 0 -0.9151 -1.5520 -0.3672 C 0 0 2 0 0 0 -1.6973 -0.7134 0.6541 C 0 0 -1.4403 0.7628 0.4058 C 0 0 -0.1188 1.0517 0.3106 C 0 0 0.9262 -0.0259 0.4547 C 0 0 2 0 0 0 0.5669 -1.2509 -0.3991 C 0 0 1 0 0 0 0.8978 -1.0970 -1.4262 H 0 0 1.3775 -2.3060 0.2363 N 0 0 1.2650 -2.1024 1.6868 C 0 0 1.0049 -0.5862 1.8822 C 0 0 1.0925 -3.6420 -0.2445 C 0 0 -0.3695 -3.9509 -0.0464 C 0 0 -1.2416 -2.9906 -0.1083 C 0 0 2.1953 0.6348 0.0432 C 0 0 3.4725 0.1476 -0.1321 C 0 0 4.4494 1.0558 -0.5257 C 0 0 4.1531 2.3875 -0.7313 C 0 0 2.8714 2.8875 -0.5604 C 0 0 1.8807 1.9872 -0.1692 C 0 0 0.5291 2.2135 0.0507 N 0 0 -2.4640 1.7286 0.2927 C 0 0 -2.1804 2.8962 0.0985 O 0 0 -3.7572 1.3571 0.3999 O 0 0 -4.7404 2.3865 0.2752 C 0 0 -3.3729 -1.1862 -2.7553 H 0 0 -3.1971 -2.4738 -1.5390 H 0 0 -3.4489 -0.7893 -1.0218 H 0 0 -1.2494 -0.1657 -1.9819 H 0 0 -0.9976 -1.8502 -2.4991 H 0 0 -1.3752 -0.9725 1.6627 H 0 0 -2.7631 -0.9177 0.5518 H 0 0 2.1930 -2.3914 2.1801 H 0 0 0.4318 -2.6813 2.0854 H 0 0 1.8288 -0.1255 2.4273 H 0 0 0.0630 -0.4258 2.4068 H 0 0 1.3363 -3.7056 -1.3049 H 0 0 1.6939 -4.3629 0.3094 H 0 0 -0.6897 -4.9642 0.1461 H 0 0 -2.2801 -3.2488 0.0375 H 0 0 3.7049 -0.8947 0.0296 H 0 0 5.4623 0.7111 -0.6733 H 0 0 4.9422 3.0596 -1.0346 H 0 0 2.6493 3.9318 -0.7231 H 0 0 0.1053 3.0856 0.0221 H 0 0 -4.6512 2.8575 -0.7037 H 0 0 -5.7352 1.9535 0.3808 H 0 0 -4.5849 3.1336 1.0535 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 30 1 0 2 31 1 0 3 8 1 0 3 15 1 0 3 4 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 2 0 5 23 1 0 6 22 1 0 6 7 1 0 7 12 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 13 14 1 0 13 38 1 0 13 39 1 0 14 15 2 0 14 40 1 0 15 41 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 42 1 0 18 19 2 0 18 43 1 0 19 20 1 0 19 44 1 0 20 21 2 0 20 45 1 0 21 22 1 0 22 46 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 47 1 0 26 48 1 0 26 49 1 0 M END > Phyto_00892 > Tabersonine $$$$ Phyto_00893 SciTegic07211614013D 47 49 0 0 0 0 999 V2000 -7.8152 0.3650 -0.0379 C 0 0 -6.9080 -0.7383 -0.0793 O 0 0 -5.5824 -0.4483 -0.0355 C 0 0 -4.6469 -1.4753 -0.0722 C 0 0 -3.3012 -1.1857 -0.0275 C 0 0 -2.8769 0.1436 0.0549 C 0 0 -3.8213 1.1730 0.0973 C 0 0 -5.1650 0.8747 0.0463 C 0 0 -1.4366 0.4586 0.1029 C 0 0 -1.0543 1.7619 0.1829 C 0 0 0.3224 2.0837 0.2295 C 0 0 0.7006 3.2419 0.3018 O 0 0 1.2818 0.9668 0.1879 C 0 0 0.7813 -0.3441 0.1049 C 0 0 -0.5535 -0.5516 0.0712 O 0 0 1.6681 -1.4131 0.0644 C 0 0 3.0364 -1.1820 0.1058 C 0 0 3.5334 0.1170 0.1881 C 0 0 2.6623 1.1936 0.2298 C 0 0 3.1452 2.4616 0.3101 O 0 0 3.3100 3.1720 -0.9188 C 0 0 4.8777 0.3288 0.2280 O 0 0 5.5659 0.3668 -1.0238 C 0 0 3.8987 -2.2322 0.0662 O 0 0 4.2008 -2.8708 1.3084 C 0 0 1.1950 -2.6873 -0.0164 O 0 0 0.8959 -3.1868 -1.3215 C 0 0 -7.6677 0.9221 0.8873 H 0 0 -7.6303 1.0196 -0.8896 H 0 0 -8.8395 -0.0051 -0.0797 H 0 0 -4.9756 -2.5022 -0.1354 H 0 0 -2.5748 -1.9844 -0.0557 H 0 0 -3.4979 2.2012 0.1657 H 0 0 -5.8953 1.6698 0.0742 H 0 0 -1.7970 2.5455 0.2110 H 0 0 3.7833 4.1339 -0.7218 H 0 0 3.9373 2.5898 -1.5938 H 0 0 2.3349 3.3343 -1.3783 H 0 0 5.3612 -0.5487 -1.5790 H 0 0 5.2234 1.2258 -1.6008 H 0 0 6.6380 0.4522 -0.8466 H 0 0 4.5684 -2.1295 2.0180 H 0 0 3.2996 -3.3381 1.7054 H 0 0 4.9648 -3.6318 1.1494 H 0 0 0.4464 -4.1762 -1.2377 H 0 0 0.1987 -2.5118 -1.8178 H 0 0 1.8146 -3.2532 -1.9044 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 31 1 0 5 6 2 0 5 32 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 33 1 0 8 34 1 0 9 15 1 0 9 10 2 0 10 11 1 0 10 35 1 0 11 12 2 0 11 13 1 0 13 19 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 16 26 1 0 17 18 1 0 17 24 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 1 0 21 36 1 0 21 37 1 0 21 38 1 0 22 23 1 0 23 39 1 0 23 40 1 0 23 41 1 0 24 25 1 0 25 42 1 0 25 43 1 0 25 44 1 0 26 27 1 0 27 45 1 0 27 46 1 0 27 47 1 0 M END > Phyto_00893 > Tangeretin $$$$ Phyto_00894 SciTegic07211614013D 33 36 0 0 0 0 999 V2000 -4.8069 1.7964 -0.2072 C 0 0 -3.9411 0.5671 -0.1052 C 0 0 -4.5106 -0.6693 -0.0683 C 0 0 -3.7273 -1.8173 0.0247 C 0 0 -2.3673 -1.7341 0.0824 C 0 0 -1.7478 -0.4797 0.0478 C 0 0 -2.5422 0.6919 -0.0461 C 0 0 -1.9233 1.9537 -0.0775 C 0 0 -0.5677 2.0724 -0.0272 C 0 0 0.2614 0.9506 0.0560 C 0 0 -0.2968 -0.3424 0.1059 C 0 0 0.5686 -1.5264 0.2164 C 0 0 0.1459 -2.5775 0.6538 O 0 0 2.0066 -1.3850 -0.2367 C 0 0 2.6466 -2.3078 -0.6974 O 0 0 2.5637 -0.0325 -0.0642 C 0 0 1.7284 1.0839 0.0777 C 0 0 2.5102 2.1504 0.2176 O 0 0 3.8099 1.8031 0.1726 C 0 0 3.9197 0.4672 0.0000 C 0 0 5.1909 -0.3353 -0.1048 C 0 0 -4.9677 2.0414 -1.2571 H 0 0 -5.7669 1.6055 0.2725 H 0 0 -4.3123 2.6313 0.2891 H 0 0 -5.5858 -0.7612 -0.1129 H 0 0 -4.2034 -2.7864 0.0518 H 0 0 -1.7713 -2.6318 0.1541 H 0 0 -2.5325 2.8431 -0.1430 H 0 0 -0.1230 3.0563 -0.0526 H 0 0 4.6398 2.4887 0.2605 H 0 0 5.4981 -0.6608 0.8891 H 0 0 5.0191 -1.2074 -0.7357 H 0 0 5.9750 0.2818 -0.5435 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 25 1 0 4 5 2 0 4 26 1 0 5 6 1 0 5 27 1 0 6 11 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 28 1 0 9 10 1 0 9 29 1 0 10 17 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 16 1 0 16 20 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 30 1 0 20 21 1 0 21 31 1 0 21 32 1 0 21 33 1 0 M END > Phyto_00894 > Tanshinone I $$$$ Phyto_00895 SciTegic07211614013D 40 43 0 0 0 0 999 V2000 5.4381 -0.3310 -0.0798 C 0 0 4.1679 0.4735 0.0227 C 0 0 4.0602 1.8054 0.2119 C 0 0 2.7606 2.1571 0.2496 O 0 0 1.9762 1.0959 0.0884 C 0 0 2.8096 -0.0225 -0.0612 C 0 0 2.2532 -1.3691 -0.2547 C 0 0 2.8959 -2.2851 -0.7263 O 0 0 0.8113 -1.5183 0.1818 C 0 0 0.3860 -2.5733 0.6043 O 0 0 -0.0589 -0.3259 0.0731 C 0 0 0.5096 0.9665 0.0520 C 0 0 -0.3179 2.0792 -0.0158 C 0 0 -1.6877 1.9075 -0.0759 C 0 0 -2.2539 0.6368 -0.0677 C 0 0 -1.4484 -0.4790 0.0040 C 0 0 -2.0013 -1.8802 0.0128 C 0 0 -3.4870 -1.8700 0.3664 C 0 0 -4.1927 -0.8595 -0.5458 C 0 0 -3.7569 0.5452 -0.1355 C 0 0 -4.2778 1.5543 -1.1607 C 0 0 -4.3446 0.8744 1.2383 C 0 0 5.7345 -0.6699 0.9129 H 0 0 5.2703 -1.1944 -0.7235 H 0 0 6.2281 0.2896 -0.5027 H 0 0 4.8914 2.4870 0.3168 H 0 0 0.1061 3.0724 -0.0217 H 0 0 -2.3296 2.7744 -0.1298 H 0 0 -1.8698 -2.3246 -0.9738 H 0 0 -1.4612 -2.4749 0.7495 H 0 0 -3.9086 -2.8629 0.2101 H 0 0 -3.6146 -1.5760 1.4082 H 0 0 -3.9122 -1.0428 -1.5830 H 0 0 -5.2727 -0.9566 -0.4349 H 0 0 -5.3660 1.5057 -1.1979 H 0 0 -3.9686 2.5587 -0.8714 H 0 0 -3.8697 1.3176 -2.1433 H 0 0 -3.9842 0.1516 1.9703 H 0 0 -4.0356 1.8767 1.5349 H 0 0 -5.4325 0.8294 1.1883 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 6 1 0 2 3 2 0 3 4 1 0 3 26 1 0 4 5 1 0 5 12 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 27 1 0 14 15 1 0 14 28 1 0 15 20 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 29 1 0 17 30 1 0 18 19 1 0 18 31 1 0 18 32 1 0 19 20 1 0 19 33 1 0 19 34 1 0 20 21 1 0 20 22 1 0 21 35 1 0 21 36 1 0 21 37 1 0 22 38 1 0 22 39 1 0 22 40 1 0 M END > Phyto_00895 > Tanshinone IIA $$$$ Phyto_00896 SciTegic07211614013D 86 90 0 0 0 0 999 V2000 -4.4176 2.7811 0.8289 C 0 0 -4.6685 1.5665 -0.0903 C 0 0 1 0 0 0 -4.2764 1.8240 -1.0864 H 0 0 -3.9080 0.3696 0.4541 C 0 0 2 0 0 0 -3.7676 0.5346 1.5356 H 0 0 -2.5338 0.2491 -0.2089 C 0 0 1 0 0 0 -2.6876 0.0202 -1.2754 H 0 0 -1.7717 1.5678 -0.1409 C 0 0 -0.4018 1.4297 -0.8188 C 0 0 0.3762 0.3132 -0.1332 C 0 0 2 0 0 0 0.4282 0.5855 0.9465 H 0 0 1.8376 0.2768 -0.5852 C 0 0 1 0 0 0 1.9502 0.1943 -2.1019 C 0 0 2.5013 1.5904 -0.1321 C 0 0 3.9872 1.5497 -0.4833 C 0 0 4.6820 0.4184 0.2597 C 0 0 2 0 0 0 4.6502 0.6204 1.3341 H 0 0 6.0804 0.3570 -0.1497 O 0 0 6.9555 1.0876 0.5588 C 0 0 8.4186 1.0692 0.1982 C 0 0 6.5709 1.7562 1.4889 O 0 0 4.0306 -0.9414 -0.0019 C 0 0 4.4820 -1.4860 -1.3576 C 0 0 4.5732 -1.9000 1.0863 C 0 0 2.5246 -0.8811 0.1265 C 0 0 2 0 0 0 2.3172 -0.7204 1.2167 H 0 0 1.8398 -2.2015 -0.2195 C 0 0 0.4198 -2.1560 0.3699 C 0 0 -0.3656 -1.0076 -0.2597 C 0 0 2 0 0 0 -0.6304 -1.3675 -1.7300 C 0 0 -1.7324 -0.8768 0.4401 C 0 0 1 0 0 0 -1.5236 -0.5721 1.9286 C 0 0 -2.4911 -2.2004 0.3295 C 0 0 -3.8887 -2.0794 0.9282 C 0 0 -4.6701 -0.9387 0.2704 C 0 0 2 0 0 0 -4.8915 -1.2635 -1.2053 C 0 0 -6.0236 -0.8161 0.9766 C 0 0 -6.9074 0.1584 0.2070 C 0 0 -6.1568 1.3949 -0.1912 C 0 0 -6.8600 2.4270 -0.6531 C 0 0 -3.3508 3.0035 0.8540 H 0 0 -4.9600 3.6453 0.4454 H 0 0 -4.7648 2.5521 1.8365 H 0 0 -2.3277 2.3362 -0.6919 H 0 0 -1.6420 1.8875 0.8873 H 0 0 0.1354 2.3760 -0.6951 H 0 0 -0.5408 1.2427 -1.8811 H 0 0 2.9745 0.4141 -2.4027 H 0 0 1.6818 -0.8092 -2.4321 H 0 0 1.2746 0.9191 -2.5563 H 0 0 2.3756 1.6988 0.9417 H 0 0 2.0274 2.4235 -0.6515 H 0 0 4.4417 2.5042 -0.1716 H 0 0 4.1393 1.4569 -1.5580 H 0 0 8.9173 0.2684 0.7442 H 0 0 8.5267 0.9006 -0.8732 H 0 0 8.8701 2.0254 0.4629 H 0 0 5.5482 -1.7100 -1.3224 H 0 0 3.9270 -2.3957 -1.5868 H 0 0 4.2927 -0.7405 -2.1299 H 0 0 4.3039 -1.5204 2.0719 H 0 0 4.1394 -2.8902 0.9473 H 0 0 5.6583 -1.9641 1.0056 H 0 0 2.3705 -3.0370 0.2385 H 0 0 1.7969 -2.3526 -1.2885 H 0 0 0.5063 -2.0346 1.4484 H 0 0 -0.0768 -3.1039 0.1484 H 0 0 0.3145 -1.5913 -2.2252 H 0 0 -1.2818 -2.2401 -1.7789 H 0 0 -1.1117 -0.5264 -2.2290 H 0 0 -0.9725 0.3624 2.0343 H 0 0 -2.4921 -0.4802 2.4200 H 0 0 -0.9577 -1.3818 2.3892 H 0 0 -2.5788 -2.5303 -0.7024 H 0 0 -1.9380 -2.9703 0.8851 H 0 0 -3.8305 -1.9210 2.0040 H 0 0 -4.4278 -3.0203 0.7571 H 0 0 -3.9275 -1.3559 -1.7056 H 0 0 -5.4376 -2.2028 -1.2926 H 0 0 -5.4674 -0.4638 -1.6709 H 0 0 -5.8723 -0.4541 1.9954 H 0 0 -6.5045 -1.7960 1.0131 H 0 0 -7.7611 0.4434 0.8421 H 0 0 -7.3233 -0.3261 -0.6835 H 0 0 -6.3568 3.3395 -0.9369 H 0 0 -7.9335 2.3516 -0.7439 H 0 0 1 2 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 3 1 0 2 39 1 0 2 4 1 0 4 35 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 31 1 0 6 8 1 0 8 9 1 0 8 44 1 0 8 45 1 0 9 10 1 0 9 46 1 0 9 47 1 0 10 11 1 0 10 29 1 0 10 12 1 0 12 25 1 0 12 13 1 0 12 14 1 0 13 48 1 0 13 49 1 0 13 50 1 0 14 15 1 0 14 51 1 0 14 52 1 0 15 16 1 0 15 53 1 0 15 54 1 0 16 17 1 0 16 18 1 0 16 22 1 0 18 19 1 0 19 20 1 0 19 21 2 0 20 55 1 0 20 56 1 0 20 57 1 0 22 23 1 0 22 24 1 0 22 25 1 0 23 58 1 0 23 59 1 0 23 60 1 0 24 61 1 0 24 62 1 0 24 63 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 64 1 0 27 65 1 0 28 29 1 0 28 66 1 0 28 67 1 0 29 30 1 0 29 31 1 0 30 68 1 0 30 69 1 0 30 70 1 0 31 32 1 0 31 33 1 0 32 71 1 0 32 72 1 0 32 73 1 0 33 34 1 0 33 74 1 0 33 75 1 0 34 35 1 0 34 76 1 0 34 77 1 0 35 36 1 0 35 37 1 0 36 78 1 0 36 79 1 0 36 80 1 0 37 38 1 0 37 81 1 0 37 82 1 0 38 39 1 0 38 83 1 0 38 84 1 0 39 40 2 0 40 85 1 0 40 86 1 0 M END > Phyto_00896 > Taraxasterol acetate $$$$ Phyto_00897 SciTegic07211614013D 81 85 0 0 0 0 999 V2000 -5.2887 -1.4696 -0.2462 C 0 0 -3.8623 -1.1163 0.2328 C 0 0 2 0 0 0 -3.9488 -0.5341 1.6332 C 0 0 -4.3350 0.9223 1.6955 C 0 0 -4.6633 1.6326 0.4052 C 0 0 -3.9609 1.1532 -0.8440 C 0 0 -3.2233 -0.1659 -0.7534 C 0 0 1 0 0 0 -3.3307 -0.6498 -1.7579 H 0 0 -1.7105 0.0333 -0.5923 C 0 0 2 0 0 0 -1.1380 0.5780 -1.9004 C 0 0 0.3774 0.4594 -2.0335 C 0 0 1.0520 0.0055 -0.7552 C 0 0 2 0 0 0 0.7855 0.7486 0.0333 H 0 0 2.5810 0.1162 -0.7726 C 0 0 1 0 0 0 2.9436 1.5771 -1.0906 C 0 0 4.4528 1.7665 -0.9647 C 0 0 4.8957 1.5054 0.4690 C 0 0 1 0 0 0 4.4244 2.2403 1.1303 H 0 0 4.5033 0.1027 0.9374 C 0 0 3.0526 -0.2035 0.6408 C 0 0 2 0 0 0 2.4529 0.4692 1.3097 H 0 0 2.6420 -1.6205 1.0286 C 0 0 1.1083 -1.6989 1.0740 C 0 0 0.5273 -1.3373 -0.2913 C 0 0 1 0 0 0 -0.9862 -1.2038 -0.1662 C 0 0 -1.6244 -2.2611 0.2556 C 0 0 -3.1001 -2.4396 0.2882 C 0 0 0.7839 -2.4809 -1.2881 C 0 0 4.6993 0.0860 2.4736 C 0 0 5.4613 -0.9322 0.3515 C 0 0 6.3158 1.6502 0.5649 O 0 0 3.2046 -0.7688 -1.8380 C 0 0 -1.5139 1.1002 0.4867 C 0 0 -4.2955 3.1294 0.5954 C 0 0 -6.1903 1.6112 0.1817 C 0 0 -5.8120 -0.5574 -0.5331 H 0 0 -5.2285 -2.1391 -1.1043 H 0 0 -5.8317 -1.9613 0.5609 H 0 0 -4.6838 -1.1260 2.2091 H 0 0 -2.9864 -0.6876 2.1439 H 0 0 -5.2215 1.0080 2.3652 H 0 0 -3.5476 1.4868 2.2277 H 0 0 -3.2780 1.9432 -1.1985 H 0 0 -4.7149 1.0720 -1.6561 H 0 0 -1.6083 0.0495 -2.7382 H 0 0 -1.4114 1.6374 -1.9905 H 0 0 0.6060 -0.2302 -2.8480 H 0 0 0.7737 1.4412 -2.3175 H 0 0 2.6322 1.8067 -2.1102 H 0 0 2.4275 2.2321 -0.3913 H 0 0 4.9885 1.1200 -1.6527 H 0 0 4.6965 2.8060 -1.2245 H 0 0 3.0200 -1.8636 2.0263 H 0 0 3.0306 -2.3505 0.3264 H 0 0 0.7390 -1.0002 1.8253 H 0 0 0.8123 -2.7118 1.3454 H 0 0 -1.0157 -3.0774 0.6413 H 0 0 -3.3858 -2.9712 1.2042 H 0 0 -3.4110 -3.0594 -0.5628 H 0 0 0.4671 -2.1724 -2.2844 H 0 0 1.8475 -2.7185 -1.3024 H 0 0 0.2188 -3.3618 -0.9837 H 0 0 4.4379 -0.8981 2.8626 H 0 0 5.7408 0.3049 2.7094 H 0 0 4.0573 0.8394 2.9301 H 0 0 5.4356 -0.8760 -0.7367 H 0 0 6.4734 -0.7299 0.7020 H 0 0 5.1587 -1.9294 0.6710 H 0 0 6.6388 2.5288 0.3225 H 0 0 2.6299 -0.6868 -2.7605 H 0 0 4.2310 -0.4503 -2.0199 H 0 0 3.2004 -1.8045 -1.4982 H 0 0 -0.4754 1.4312 0.4854 H 0 0 -2.1661 1.9491 0.2814 H 0 0 -1.7603 0.6803 1.4620 H 0 0 -4.6279 3.6984 -0.2728 H 0 0 -4.7854 3.5130 1.4904 H 0 0 -3.2152 3.2274 0.7023 H 0 0 -6.5501 0.5834 0.2293 H 0 0 -6.6790 2.2035 0.9553 H 0 0 -6.4201 2.0317 -0.7973 H 0 0 1 2 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 7 1 0 2 27 1 0 2 3 1 0 3 4 1 0 3 39 1 0 3 40 1 0 4 5 1 0 4 41 1 0 4 42 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 43 1 0 6 44 1 0 7 8 1 0 7 9 1 0 9 25 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 45 1 0 10 46 1 0 11 12 1 0 11 47 1 0 11 48 1 0 12 13 1 0 12 24 1 0 12 14 1 0 14 20 1 0 14 15 1 0 14 32 1 0 15 16 1 0 15 49 1 0 15 50 1 0 16 17 1 0 16 51 1 0 16 52 1 0 17 18 1 0 17 19 1 0 17 31 1 0 19 20 1 0 19 29 1 0 19 30 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 53 1 0 22 54 1 0 23 24 1 0 23 55 1 0 23 56 1 0 24 25 1 0 24 28 1 0 25 26 2 0 26 27 1 0 26 57 1 0 27 58 1 0 27 59 1 0 28 60 1 0 28 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 29 65 1 0 30 66 1 0 30 67 1 0 30 68 1 0 31 69 1 0 32 70 1 0 32 71 1 0 32 72 1 0 33 73 1 0 33 74 1 0 33 75 1 0 34 76 1 0 34 77 1 0 34 78 1 0 35 79 1 0 35 80 1 0 35 81 1 0 M END > Phyto_00897 > 3beta-Taraxerol $$$$ Phyto_00898 SciTegic07211614013D 33 35 0 0 0 0 999 V2000 -2.1729 -0.9829 -0.9661 C 0 0 -3.4955 -1.2993 -1.2144 C 0 0 -4.4955 -0.7787 -0.4087 C 0 0 -4.1649 0.0623 0.6495 C 0 0 -2.8368 0.3715 0.8959 C 0 0 -1.8445 -0.1471 0.0851 C 0 0 -0.4011 0.1944 0.3513 C 0 0 2 0 0 0 -0.2782 0.4621 1.4008 H 0 0 0.0172 1.3789 -0.5320 C 0 0 2 0 0 0 -0.1166 1.1235 -1.5831 H 0 0 1.4827 1.6566 -0.2386 C 0 0 1.9148 2.7878 -0.1553 O 0 0 2.3509 0.4854 -0.0754 C 0 0 1.7644 -0.7848 0.0746 C 0 0 0.4191 -0.9339 0.0484 O 0 0 2.5788 -1.8899 0.2490 C 0 0 3.9601 -1.7455 0.2593 C 0 0 4.5434 -0.4943 0.0997 C 0 0 3.7479 0.6247 -0.0692 C 0 0 4.3132 1.8472 -0.2273 O 0 5 4.7480 -2.8372 0.4265 O 0 0 -0.7667 2.5288 -0.2073 O 0 0 -5.1427 0.5757 1.4431 O 0 0 -5.7971 -1.0885 -0.6520 O 0 0 -1.3945 -1.3894 -1.5948 H 0 0 -3.7495 -1.9519 -2.0366 H 0 0 -2.5773 1.0209 1.7189 H 0 0 2.1389 -2.8685 0.3731 H 0 0 5.6188 -0.3955 0.1073 H 0 0 4.9955 -3.2738 -0.4001 H 0 0 -0.5510 3.3125 -0.7311 H 0 0 -5.3586 0.0245 2.2077 H 0 0 -6.1070 -1.8780 -0.1874 H 0 0 1 6 1 0 1 2 2 0 1 25 1 0 2 3 1 0 2 26 1 0 3 4 2 0 3 24 1 0 4 5 1 0 4 23 1 0 5 6 2 0 5 27 1 0 6 7 1 0 7 8 1 0 7 15 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 22 1 0 11 12 2 0 11 13 1 0 13 19 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 16 28 1 0 17 18 1 0 17 21 1 0 18 19 2 0 18 29 1 0 19 20 1 0 21 30 1 0 22 31 1 0 23 32 1 0 24 33 1 0 M CHG 1 20 -1 M END > Phyto_00898 > (+)-Taxifolin $$$$ Phyto_00899 SciTegic07211614013D 55 58 0 0 0 0 999 V2000 -1.5380 3.9968 -1.6490 C 0 0 -1.0911 3.6213 -0.3446 O 0 0 -0.5098 2.3966 -0.2192 C 0 0 -1.2922 1.2797 0.0685 C 0 0 -0.7164 0.0268 0.2002 C 0 0 0.6529 -0.1327 0.0375 C 0 0 1.4442 0.9949 -0.2489 C 0 0 0.8595 2.2591 -0.3830 C 0 0 1.6271 3.3417 -0.6717 O 0 0 2.8971 0.8022 -0.3969 C 0 0 3.6216 1.6673 -0.8587 O 0 0 3.4210 -0.5038 0.0491 C 0 0 2.5306 -1.4981 0.2995 C 0 0 1.2145 -1.3527 0.1447 O 0 0 4.8781 -0.7238 0.2186 C 0 0 5.5829 -0.0159 1.1906 C 0 0 6.9366 -0.2273 1.3499 C 0 0 7.5994 -1.1348 0.5351 C 0 0 6.9014 -1.8372 -0.4377 C 0 0 5.5464 -1.6348 -0.5978 C 0 0 8.9345 -1.3365 0.6903 O 0 0 -2.6338 1.4221 0.2260 O 0 0 -3.3809 0.2411 0.5246 C 0 0 1 0 0 0 -2.9631 -0.2394 1.4093 H 0 0 -4.8420 0.6143 0.7884 C 0 0 1 0 0 0 -5.2482 1.1322 -0.0805 H 0 0 -5.6480 -0.6620 1.0482 C 0 0 2 0 0 0 -5.2735 -1.1533 1.9463 H 0 0 -5.4957 -1.6021 -0.1515 C 0 0 1 0 0 0 -5.9164 -1.1304 -1.0396 H 0 0 -4.0093 -1.8897 -0.3790 C 0 0 2 0 0 0 -3.5998 -2.3985 0.4937 H 0 0 -3.3131 -0.6587 -0.5835 O 0 0 -3.8448 -2.7800 -1.6124 C 0 0 -2.4705 -3.1439 -1.7573 O 0 0 -6.1843 -2.8264 0.1106 O 0 0 -7.0268 -0.3295 1.2229 O 0 0 -4.9179 1.4681 1.9318 O 0 0 -0.6912 4.0028 -2.3354 H 0 0 -2.2832 3.2818 -1.9976 H 0 0 -1.9803 4.9922 -1.6090 H 0 0 -1.3351 -0.8292 0.4259 H 0 0 1.7311 3.5090 -1.6184 H 0 0 2.9064 -2.4515 0.6404 H 0 0 5.0687 0.6939 1.8217 H 0 0 7.4823 0.3171 2.1063 H 0 0 7.4199 -2.5426 -1.0701 H 0 0 5.0038 -2.1818 -1.3546 H 0 0 9.4857 -0.7517 0.1526 H 0 0 -4.4484 -3.6798 -1.4941 H 0 0 -4.1722 -2.2368 -2.4989 H 0 0 -2.2919 -3.7097 -2.5209 H 0 0 -7.1321 -2.7184 0.2693 H 0 0 -7.1962 0.2697 1.9627 H 0 0 -4.4250 2.2948 1.8387 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 22 1 0 5 6 2 0 5 42 1 0 6 14 1 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 43 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 13 44 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 45 1 0 17 18 2 0 17 46 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 47 1 0 20 48 1 0 21 49 1 0 22 23 1 0 23 24 1 0 23 33 1 0 23 25 1 0 25 26 1 0 25 27 1 0 25 38 1 0 27 28 1 0 27 29 1 0 27 37 1 0 29 30 1 0 29 31 1 0 29 36 1 0 31 32 1 0 31 33 1 0 31 34 1 0 34 35 1 0 34 50 1 0 34 51 1 0 35 52 1 0 36 53 1 0 37 54 1 0 38 55 1 0 M END > Phyto_00899 > Tectoridin $$$$ Phyto_00900 SciTegic07211614013D 34 36 0 0 0 0 999 V2000 -5.2011 1.7408 -0.7942 C 0 0 -4.5213 1.3406 0.3973 O 0 0 -3.5029 0.4479 0.2576 C 0 0 -3.7608 -0.9201 0.3243 C 0 0 -2.7368 -1.8416 0.1793 C 0 0 -1.4347 -1.4103 -0.0339 C 0 0 -1.1716 -0.0293 -0.0906 C 0 0 -2.2092 0.8991 0.0486 C 0 0 -1.9509 2.2307 -0.0201 O 0 0 0.2222 0.4027 -0.2924 C 0 0 0.5091 1.5535 -0.5751 O 0 0 1.2496 -0.6449 -0.1315 C 0 0 0.8407 -1.9389 -0.0805 C 0 0 -0.4373 -2.3032 -0.1857 O 0 0 2.6872 -0.2943 -0.0281 C 0 0 3.1496 0.4431 1.0606 C 0 0 4.4880 0.7625 1.1568 C 0 0 5.3720 0.3604 0.1651 C 0 0 4.9136 -0.3691 -0.9232 C 0 0 3.5774 -0.6967 -1.0223 C 0 0 6.6892 0.6820 0.2597 O 0 0 -5.0305 -1.3547 0.5340 O 0 0 -5.6419 0.8661 -1.2724 H 0 0 -5.9877 2.4522 -0.5423 H 0 0 -4.4924 2.2096 -1.4769 H 0 0 -2.9521 -2.8986 0.2318 H 0 0 -2.0102 2.5973 -0.9130 H 0 0 1.5857 -2.7088 0.0562 H 0 0 2.4615 0.7601 1.8303 H 0 0 4.8477 1.3300 2.0024 H 0 0 5.6040 -0.6809 -1.6930 H 0 0 3.2213 -1.2640 -1.8695 H 0 0 6.9185 1.5261 -0.1524 H 0 0 -5.5366 -1.4970 -0.2777 H 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 22 1 0 5 6 2 0 5 26 1 0 6 14 1 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 27 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 13 28 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 29 1 0 17 18 2 0 17 30 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 31 1 0 20 32 1 0 21 33 1 0 22 34 1 0 M END > Phyto_00900 > Tectorigenin $$$$ Phyto_00901 SciTegic07211614013D 26 26 0 0 0 0 999 V2000 -3.6217 0.1510 0.1331 C 0 0 -2.1307 0.0227 -0.0451 C 0 0 -1.5762 -1.1807 -0.1419 C 0 0 -0.1196 -1.3024 -0.3138 C 0 0 0.6700 -0.2832 0.0070 C 0 0 0.0784 0.9916 0.5477 C 0 0 -1.2743 1.2590 -0.1191 C 0 0 2.1617 -0.4034 -0.1701 C 0 0 2.6481 0.6725 -1.1431 C 0 0 2.8525 -0.2179 1.1824 C 0 0 -4.0712 -0.8417 0.1595 H 0 0 -4.0397 0.7171 -0.6993 H 0 0 -3.8325 0.6703 1.0679 H 0 0 -2.1921 -2.0666 -0.0944 H 0 0 0.3060 -2.2172 -0.6991 H 0 0 -0.0571 0.8993 1.6253 H 0 0 0.7530 1.8215 0.3374 H 0 0 -1.1199 1.5305 -1.1634 H 0 0 -1.7757 2.0782 0.3962 H 0 0 2.4020 -1.3891 -0.5686 H 0 0 2.4079 1.6582 -0.7446 H 0 0 3.7271 0.5855 -1.2712 H 0 0 2.1560 0.5403 -2.1066 H 0 0 2.6123 0.7678 1.5809 H 0 0 2.5060 -0.9844 1.8756 H 0 0 3.9315 -0.3049 1.0542 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 8 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 7 19 1 0 8 9 1 0 8 10 1 0 8 20 1 0 9 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 M END > Phyto_00901 > a-Terpinene $$$$ Phyto_00902 SciTegic07211614013D 26 26 0 0 0 0 999 V2000 -3.5767 -0.2991 -0.2292 C 0 0 -2.1052 -0.1002 0.0280 C 0 0 -1.3592 -1.1473 0.2083 C 0 0 0.1142 -1.0602 0.4712 C 0 0 0.6646 0.2650 0.0374 C 0 0 -0.0818 1.3112 -0.1438 C 0 0 -1.5662 1.2982 0.0651 C 0 0 2.1479 0.3871 -0.1991 C 0 0 2.8991 0.0574 1.0924 C 0 0 2.5710 -0.5890 -1.2986 C 0 0 -3.7490 -0.3906 -1.3016 H 0 0 -3.9137 -1.2067 0.2717 H 0 0 -4.1318 0.5561 0.1563 H 0 0 -1.8199 -2.1232 0.1676 H 0 0 0.2950 -1.1902 1.5382 H 0 0 0.6224 -1.8538 -0.0765 H 0 0 0.3878 2.2318 -0.4575 H 0 0 -2.0426 1.8856 -0.7198 H 0 0 -1.7948 1.7436 1.0333 H 0 0 2.3841 1.4057 -0.5069 H 0 0 2.6628 -0.9612 1.4002 H 0 0 3.9719 0.1457 0.9213 H 0 0 2.5976 0.7528 1.8757 H 0 0 2.0359 -0.3542 -2.2187 H 0 0 3.6439 -0.5008 -1.4697 H 0 0 2.3348 -1.6076 -0.9908 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 1 0 4 15 1 0 4 16 1 0 5 6 2 0 5 8 1 0 6 7 1 0 6 17 1 0 7 18 1 0 7 19 1 0 8 9 1 0 8 10 1 0 8 20 1 0 9 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 M END > Phyto_00902 > p-Mentha 1,4-diene $$$$ Phyto_00903 SciTegic07211614013D 29 29 0 0 0 0 999 V2000 3.6113 0.2670 -0.2821 C 0 0 2.1179 0.0852 -0.1942 C 0 0 1.3635 1.0051 -0.7042 C 0 0 -0.1365 0.9594 -0.7018 C 0 0 -0.6311 -0.0613 0.3254 C 0 0 0.1303 -1.3752 0.1092 C 0 0 1.5980 -1.1508 0.4796 C 0 0 -2.1305 -0.2983 0.1342 C 0 0 -2.8708 1.0390 0.2011 C 0 0 -2.3743 -0.9485 -1.2291 C 0 0 -0.3822 0.4265 1.6454 O 0 0 3.9785 -0.1834 -1.2044 H 0 0 3.8488 1.3308 -0.2777 H 0 0 4.0869 -0.2150 0.5720 H 0 0 1.8434 1.8585 -1.1600 H 0 0 -0.4909 0.6754 -1.6928 H 0 0 -0.5277 1.9449 -0.4492 H 0 0 -0.2932 -2.1530 0.7447 H 0 0 0.0547 -1.6748 -0.9361 H 0 0 1.6845 -1.0368 1.5602 H 0 0 2.1867 -2.0109 0.1608 H 0 0 -2.4976 -0.9566 0.9216 H 0 0 -2.5036 1.6973 -0.5863 H 0 0 -3.9390 0.8702 0.0649 H 0 0 -2.6971 1.5023 1.1724 H 0 0 -1.8469 -1.9012 -1.2768 H 0 0 -3.4425 -1.1173 -1.3653 H 0 0 -2.0072 -0.2902 -2.0165 H 0 0 0.5519 0.5899 1.8347 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 8 1 0 5 11 1 0 6 7 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 8 9 1 0 8 10 1 0 8 22 1 0 9 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 29 1 0 M END > Phyto_00903 > Terpinen 4-ol $$$$ Phyto_00904 SciTegic07211614013D 29 29 0 0 0 0 999 V2000 3.8784 0.0832 0.0990 C 0 0 2.3728 0.0398 0.0511 C 0 0 1.7364 1.1620 -0.0549 C 0 0 0.2408 1.2800 -0.1193 C 0 0 -0.4103 -0.0169 0.3663 C 0 0 0.2557 -1.1977 -0.3514 C 0 0 1.7046 -1.3016 0.1298 C 0 0 -1.9053 0.0053 0.0416 C 0 0 -2.5403 1.2585 0.6476 C 0 0 -2.0974 0.0192 -1.4762 C 0 0 -2.5292 -1.1575 0.5900 O 0 0 4.2762 0.0162 -0.9136 H 0 0 4.2006 1.0194 0.5548 H 0 0 4.2474 -0.7548 0.6905 H 0 0 2.3172 2.0716 -0.0966 H 0 0 -0.0598 1.4715 -1.1494 H 0 0 -0.0875 2.1069 0.5104 H 0 0 -0.2706 -0.1163 1.4427 H 0 0 -0.2764 -2.1187 -0.1130 H 0 0 0.2384 -1.0291 -1.4281 H 0 0 1.7183 -1.6521 1.1618 H 0 0 2.2437 -2.0112 -0.4978 H 0 0 -2.0645 2.1454 0.2292 H 0 0 -3.6054 1.2742 0.4163 H 0 0 -2.4034 1.2485 1.7289 H 0 0 -1.6451 -0.8736 -1.9079 H 0 0 -3.1625 0.0350 -1.7075 H 0 0 -1.6216 0.9061 -1.8946 H 0 0 -2.4469 -1.2320 1.5506 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 8 1 0 5 18 1 0 6 7 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 9 1 0 8 10 1 0 8 11 1 0 9 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 29 1 0 M END > Phyto_00904 > Terpineol $$$$ Phyto_00905 SciTegic07211614013D 26 26 0 0 0 0 999 V2000 -3.4267 0.0237 0.5359 C 0 0 -1.9715 0.0284 0.1443 C 0 0 -1.4316 1.1757 -0.0998 C 0 0 -0.0018 1.3635 -0.5249 C 0 0 0.7354 0.0515 -0.3622 C 0 0 1.9546 0.0034 0.1145 C 0 0 2.7055 1.2798 0.3936 C 0 0 2.6063 -1.3284 0.3839 C 0 0 -0.0112 -1.2046 -0.7787 C 0 0 -1.2797 -1.2978 0.0733 C 0 0 -3.8028 1.0466 0.5487 H 0 0 -3.9952 -0.5634 -0.1854 H 0 0 -3.5347 -0.4156 1.5276 H 0 0 -2.0467 2.0569 0.0079 H 0 0 0.0310 1.6739 -1.5692 H 0 0 0.4672 2.1256 0.0975 H 0 0 2.5126 1.5983 1.4181 H 0 0 3.7739 1.1093 0.2612 H 0 0 2.3731 2.0553 -0.2965 H 0 0 2.7436 -1.8626 -0.5563 H 0 0 3.5756 -1.1697 0.8565 H 0 0 1.9711 -1.9164 1.0464 H 0 0 0.6150 -2.0799 -0.6060 H 0 0 -0.2784 -1.1439 -1.8337 H 0 0 -1.0126 -1.6174 1.0806 H 0 0 -1.9545 -2.0311 -0.3683 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 10 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 1 0 4 15 1 0 4 16 1 0 5 6 2 0 5 9 1 0 6 7 1 0 6 8 1 0 7 17 1 0 7 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 8 22 1 0 9 10 1 0 9 23 1 0 9 24 1 0 10 25 1 0 10 26 1 0 M END > Phyto_00905 > Terpinolene $$$$ Phyto_00906 SciTegic07211614013D 34 34 0 0 0 0 999 V2000 -4.6903 0.6319 0.0346 C 0 0 -3.2208 0.2987 0.0148 C 0 0 -2.5514 0.5698 -1.0594 C 0 0 -1.0836 0.3013 -1.2282 C 0 0 -0.6031 -0.6840 -0.1605 C 0 0 -1.0998 -0.2028 1.2087 C 0 0 -2.6246 -0.3272 1.2416 C 0 0 0.9259 -0.7394 -0.1626 C 0 0 1.4173 -1.2096 -1.5331 C 0 0 1.4022 -1.7175 0.9132 C 0 0 1.4585 0.5825 0.1152 O 0 0 2.7946 0.7064 0.1491 C 0 0 3.4959 -0.2578 -0.0468 O 0 0 3.4200 2.0481 0.4315 C 0 0 -4.8280 1.6457 0.4104 H 0 0 -5.0926 0.5612 -0.9760 H 0 0 -5.2134 -0.0704 0.6838 H 0 0 -3.0823 1.0142 -1.8882 H 0 0 -0.5341 1.2375 -1.1294 H 0 0 -0.9010 -0.1198 -2.2168 H 0 0 -1.0059 -1.6752 -0.3688 H 0 0 -0.6647 -0.8208 1.9942 H 0 0 -0.8138 0.8385 1.3570 H 0 0 -2.9004 -1.3810 1.2799 H 0 0 -3.0092 0.1773 2.1279 H 0 0 2.5066 -1.2491 -1.5346 H 0 0 1.0175 -2.2020 -1.7416 H 0 0 1.0779 -0.5128 -2.2995 H 0 0 1.0522 -1.3825 1.8895 H 0 0 1.0024 -2.7099 0.7047 H 0 0 2.4915 -1.7570 0.9117 H 0 0 3.5770 2.5805 -0.5066 H 0 0 2.7580 2.6298 1.0730 H 0 0 4.3774 1.9045 0.9324 H 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 1 0 4 19 1 0 4 20 1 0 5 6 1 0 5 8 1 0 5 21 1 0 6 7 1 0 6 22 1 0 6 23 1 0 7 24 1 0 7 25 1 0 8 9 1 0 8 10 1 0 8 11 1 0 9 26 1 0 9 27 1 0 9 28 1 0 10 29 1 0 10 30 1 0 10 31 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 32 1 0 14 33 1 0 14 34 1 0 M END > Phyto_00906 > (+/-)-a-Terpinyl acetate $$$$ Phyto_00907 SciTegic07211614013D 75 74 0 0 0 0 999 V2000 15.0705 -0.4151 -0.0045 C 0 0 13.8206 0.4674 0.0051 C 0 0 12.5720 -0.4168 -0.0046 C 0 0 11.3222 0.4657 0.0051 C 0 0 10.0735 -0.4184 -0.0046 C 0 0 8.8237 0.4640 0.0051 C 0 0 7.5750 -0.4201 -0.0046 C 0 0 6.3252 0.4623 0.0051 C 0 0 5.0766 -0.4218 -0.0046 C 0 0 3.8267 0.4607 0.0050 C 0 0 2.5781 -0.4235 -0.0046 C 0 0 1.3283 0.4590 0.0050 C 0 0 0.0796 -0.4251 -0.0047 C 0 0 -1.1702 0.4573 0.0050 C 0 0 -2.4189 -0.4268 -0.0047 C 0 0 -3.6687 0.4556 0.0050 C 0 0 -4.9174 -0.4285 -0.0047 C 0 0 -6.1672 0.4539 0.0050 C 0 0 -7.4158 -0.4302 -0.0047 C 0 0 -8.6657 0.4523 0.0050 C 0 0 -9.9143 -0.4319 -0.0047 C 0 0 -11.1641 0.4506 0.0049 C 0 0 -12.4128 -0.4335 -0.0047 C 0 0 -13.6626 0.4489 0.0049 C 0 0 -14.8288 -0.3769 -0.0041 O 0 0 15.0709 -1.0541 0.8785 H 0 0 15.0709 -1.0346 -0.9014 H 0 0 15.9600 0.2148 0.0024 H 0 0 13.8202 1.1064 -0.8779 H 0 0 13.8202 1.0869 0.9019 H 0 0 12.5724 -1.0558 0.8785 H 0 0 12.5724 -1.0363 -0.9014 H 0 0 11.3217 1.1047 -0.8779 H 0 0 11.3217 1.0852 0.9019 H 0 0 10.0739 -1.0575 0.8785 H 0 0 10.0739 -1.0380 -0.9014 H 0 0 8.8233 1.1030 -0.8780 H 0 0 8.8233 1.0835 0.9019 H 0 0 7.5755 -1.0591 0.8784 H 0 0 7.5755 -1.0396 -0.9014 H 0 0 6.3248 1.1014 -0.8780 H 0 0 6.3248 1.0819 0.9019 H 0 0 5.0770 -1.0608 0.8784 H 0 0 5.0770 -1.0413 -0.9014 H 0 0 3.8263 1.0997 -0.8780 H 0 0 3.8263 1.0802 0.9019 H 0 0 2.5785 -1.0625 0.8784 H 0 0 2.5785 -1.0430 -0.9015 H 0 0 1.3278 1.0980 -0.8780 H 0 0 1.3278 1.0785 0.9018 H 0 0 0.0800 -1.0642 0.8784 H 0 0 0.0800 -1.0447 -0.9015 H 0 0 -1.1707 1.0963 -0.8780 H 0 0 -1.1707 1.0768 0.9018 H 0 0 -2.4184 -1.0658 0.8784 H 0 0 -2.4185 -1.0464 -0.9015 H 0 0 -3.6691 1.0946 -0.8780 H 0 0 -3.6691 1.0752 0.9018 H 0 0 -4.9169 -1.0675 0.8783 H 0 0 -4.9169 -1.0480 -0.9015 H 0 0 -6.1676 1.0930 -0.8781 H 0 0 -6.1676 1.0735 0.9018 H 0 0 -7.4154 -1.0692 0.8783 H 0 0 -7.4154 -1.0497 -0.9015 H 0 0 -8.6661 1.0913 -0.8781 H 0 0 -8.6661 1.0718 0.9018 H 0 0 -9.9139 -1.0709 0.8783 H 0 0 -9.9139 -1.0514 -0.9016 H 0 0 -11.1646 1.0896 -0.8781 H 0 0 -11.1646 1.0701 0.9018 H 0 0 -12.4124 -1.0726 0.8783 H 0 0 -12.4124 -1.0531 -0.9016 H 0 0 -13.6630 1.0879 -0.8781 H 0 0 -13.6630 1.0684 0.9017 H 0 0 -15.6603 0.1168 0.0013 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 29 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 35 1 0 5 36 1 0 6 7 1 0 6 37 1 0 6 38 1 0 7 8 1 0 7 39 1 0 7 40 1 0 8 9 1 0 8 41 1 0 8 42 1 0 9 10 1 0 9 43 1 0 9 44 1 0 10 11 1 0 10 45 1 0 10 46 1 0 11 12 1 0 11 47 1 0 11 48 1 0 12 13 1 0 12 49 1 0 12 50 1 0 13 14 1 0 13 51 1 0 13 52 1 0 14 15 1 0 14 53 1 0 14 54 1 0 15 16 1 0 15 55 1 0 15 56 1 0 16 17 1 0 16 57 1 0 16 58 1 0 17 18 1 0 17 59 1 0 17 60 1 0 18 19 1 0 18 61 1 0 18 62 1 0 19 20 1 0 19 63 1 0 19 64 1 0 20 21 1 0 20 65 1 0 20 66 1 0 21 22 1 0 21 67 1 0 21 68 1 0 22 23 1 0 22 69 1 0 22 70 1 0 23 24 1 0 23 71 1 0 23 72 1 0 24 25 1 0 24 73 1 0 24 74 1 0 25 75 1 0 M END > Phyto_00907 > Tetracosanol $$$$ Phyto_00908 SciTegic07211614013D 51 52 0 0 0 0 999 V2000 7.1730 2.8260 -0.3880 C 0 0 7.7479 1.5590 -0.7138 O 0 0 7.0082 0.4538 -0.4294 C 0 0 7.5063 -0.8125 -0.7205 C 0 0 6.7485 -1.9355 -0.4293 C 0 0 5.5031 -1.7966 0.1544 C 0 0 5.0059 -0.5382 0.4385 C 0 0 5.7567 0.5863 0.1504 C 0 0 3.6450 -0.3922 1.0691 C 0 0 2.5843 -0.2777 -0.0276 C 0 0 1.2234 -0.1318 0.6030 C 0 0 1.1132 -0.1205 1.8055 O 0 0 0.0000 0.0001 -0.2670 C 0 0 -1.2234 0.1312 0.6031 C 0 0 -1.1133 0.1187 1.8056 O 0 0 -2.5843 0.2777 -0.0274 C 0 0 -3.6450 0.3912 1.0694 C 0 0 -5.0059 0.5378 0.4389 C 0 0 -5.7567 -0.5864 0.1498 C 0 0 -7.0082 -0.4534 -0.4300 C 0 0 -7.5063 0.8132 -0.7198 C 0 0 -6.7485 1.9359 -0.4275 C 0 0 -5.5031 1.7964 0.1561 C 0 0 -8.7338 0.9489 -1.2892 O 0 0 -7.7479 -1.5583 -0.7155 O 0 0 -7.1730 -2.8256 -0.3908 C 0 0 8.7338 -0.9477 -1.2900 O 0 0 6.2375 2.9514 -0.9331 H 0 0 6.9781 2.8717 0.6835 H 0 0 7.8648 3.6211 -0.6657 H 0 0 7.1328 -2.9194 -0.6542 H 0 0 4.9153 -2.6728 0.3850 H 0 0 5.3680 1.5679 0.3777 H 0 0 3.6257 0.5046 1.6882 H 0 0 3.4355 -1.2652 1.6874 H 0 0 2.6036 -1.1746 -0.6468 H 0 0 2.7937 0.5952 -0.6459 H 0 0 0.0951 0.8853 -0.8959 H 0 0 -0.0951 -0.8844 -0.8967 H 0 0 -2.6035 1.1752 -0.6456 H 0 0 -2.7937 -0.5945 -0.6465 H 0 0 -3.6258 -0.5063 1.6877 H 0 0 -3.4356 1.2635 1.6886 H 0 0 -5.3680 -1.5683 0.3761 H 0 0 -7.1327 2.9201 -0.6515 H 0 0 -4.9153 2.6724 0.3875 H 0 0 -9.4566 1.0271 -0.6517 H 0 0 -6.2375 -2.9505 -0.9361 H 0 0 -6.9781 -2.8724 0.6806 H 0 0 -7.8648 -3.6205 -0.6694 H 0 0 9.4566 -1.0265 -0.6525 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 27 1 0 5 6 2 0 5 31 1 0 6 7 1 0 6 32 1 0 7 8 2 0 7 9 1 0 8 33 1 0 9 10 1 0 9 34 1 0 9 35 1 0 10 11 1 0 10 36 1 0 10 37 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 38 1 0 13 39 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 40 1 0 16 41 1 0 17 18 1 0 17 42 1 0 17 43 1 0 18 23 1 0 18 19 2 0 19 20 1 0 19 44 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 24 1 0 22 23 2 0 22 45 1 0 23 46 1 0 24 47 1 0 25 26 1 0 26 48 1 0 26 49 1 0 26 50 1 0 27 51 1 0 M END > Phyto_00908 > Tetrahydrocurcumin $$$$ Phyto_00909 SciTegic07211614013D 51 54 0 0 0 0 999 V2000 -6.6219 1.8108 0.5677 C 0 0 -5.9052 0.6019 0.3090 O 0 0 -4.5475 0.6793 0.2989 C 0 0 -3.7856 -0.4567 0.0541 C 0 0 -2.3974 -0.3788 0.0380 C 0 0 -1.7776 0.8305 0.2702 C 0 0 -0.2769 0.9584 0.2763 C 0 0 0.3595 -0.2564 -0.4067 C 0 0 1 0 0 0 0.1367 -0.2304 -1.4733 H 0 0 1.8509 -0.1965 -0.2048 C 0 0 2.4943 1.0095 -0.4513 C 0 0 3.8622 1.1220 -0.2817 C 0 0 4.5995 0.0192 0.1388 C 0 0 3.9551 -1.1810 0.3830 C 0 0 2.5838 -1.2870 0.2104 C 0 0 1.9239 -2.6141 0.4873 C 0 0 0.5652 -2.6607 -0.2105 C 0 0 -0.2126 -1.4742 0.1780 N 0 0 -1.6121 -1.6314 -0.2431 C 0 0 5.9449 0.1204 0.3091 O 0 0 6.6341 -1.0540 0.7427 C 0 0 4.4848 2.3062 -0.5253 O 0 0 3.6640 3.3944 -0.9544 C 0 0 -2.5392 1.9641 0.5120 C 0 0 -3.9178 1.8924 0.5271 C 0 0 -4.3999 -1.6491 -0.1702 O 0 0 -4.7218 -1.9682 -1.5254 C 0 0 -6.3432 2.1956 1.5487 H 0 0 -6.3763 2.5493 -0.1954 H 0 0 -7.6930 1.6096 0.5472 H 0 0 0.0106 1.8644 -0.2571 H 0 0 0.0763 1.0203 1.3056 H 0 0 1.9222 1.8655 -0.7775 H 0 0 4.5234 -2.0393 0.7099 H 0 0 2.5543 -3.4193 0.1098 H 0 0 1.7851 -2.7340 1.5617 H 0 0 0.7098 -2.6644 -1.2909 H 0 0 0.0319 -3.5628 0.0893 H 0 0 -2.0588 -2.4644 0.2998 H 0 0 -1.6437 -1.8425 -1.3120 H 0 0 6.2397 -1.3712 1.7081 H 0 0 6.4904 -1.8501 0.0122 H 0 0 7.6979 -0.8365 0.8385 H 0 0 4.2841 4.2767 -1.1130 H 0 0 3.1658 3.1282 -1.8867 H 0 0 2.9160 3.6084 -0.1910 H 0 0 -2.0500 2.9103 0.6904 H 0 0 -4.5040 2.7795 0.7162 H 0 0 -5.2067 -2.9437 -1.5635 H 0 0 -5.3959 -1.2115 -1.9266 H 0 0 -3.8084 -1.9930 -2.1196 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 25 1 0 3 4 2 0 4 5 1 0 4 26 1 0 5 19 1 0 5 6 2 0 6 7 1 0 6 24 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 18 1 0 8 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 33 1 0 12 13 2 0 12 22 1 0 13 14 1 0 13 20 1 0 14 15 2 0 14 34 1 0 15 16 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 37 1 0 17 38 1 0 18 19 1 0 19 39 1 0 19 40 1 0 20 21 1 0 21 41 1 0 21 42 1 0 21 43 1 0 22 23 1 0 23 44 1 0 23 45 1 0 23 46 1 0 24 25 2 0 24 47 1 0 25 48 1 0 26 27 1 0 27 49 1 0 27 50 1 0 27 51 1 0 M END > Phyto_00909 > Tetrahydropalmatine $$$$ Phyto_00910 SciTegic07211614013D 36 37 0 0 0 0 999 V2000 1.4000 2.1387 0.2340 O 0 0 1.4619 0.9265 0.1305 C 0 0 0.2731 0.1587 0.0764 C 0 0 -0.9324 0.7720 0.1397 C 0 0 -2.1632 -0.0229 0.0836 C 0 0 -3.4159 0.6099 0.1548 C 0 0 -3.4920 1.9602 0.2758 O 0 0 -3.5434 2.7182 -0.9345 C 0 0 -4.5743 -0.1506 0.0946 C 0 0 -5.7909 0.4562 0.1574 O 0 0 -4.4924 -1.5339 -0.0236 C 0 0 -5.6285 -2.2764 -0.0766 O 0 0 -3.2519 -2.1606 -0.0883 C 0 0 -2.0955 -1.4179 -0.0355 C 0 0 2.7772 0.2574 0.0615 C 0 0 2.8500 -1.1320 -0.0624 C 0 0 4.0778 -1.7554 -0.1205 C 0 0 5.2441 -1.0046 -0.0676 C 0 0 6.4516 -1.6229 -0.1313 O 0 0 5.1785 0.3835 0.0504 C 0 0 6.3229 1.1164 0.1025 O 0 0 3.9514 1.0137 0.1148 C 0 0 0.3281 -0.9160 -0.0154 H 0 0 -0.9873 1.8467 0.2314 H 0 0 -2.6450 2.5269 -1.5214 H 0 0 -4.4221 2.4257 -1.5093 H 0 0 -3.6023 3.7801 -0.6959 H 0 0 -6.1344 0.5569 1.0557 H 0 0 -5.9495 -2.5664 0.7882 H 0 0 -3.1967 -3.2353 -0.1801 H 0 0 -1.1352 -1.9095 -0.0861 H 0 0 1.9441 -1.7182 -0.1086 H 0 0 4.1327 -2.8301 -0.2119 H 0 0 6.7931 -1.7272 -1.0299 H 0 0 6.6462 1.4028 -0.7627 H 0 0 3.8991 2.0885 0.2066 H 0 0 1 2 2 0 2 3 1 0 2 15 1 0 3 4 2 0 3 23 1 0 4 5 1 0 4 24 1 0 5 14 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 1 0 8 25 1 0 8 26 1 0 8 27 1 0 9 10 1 0 9 11 2 0 10 28 1 0 11 12 1 0 11 13 1 0 12 29 1 0 13 14 2 0 13 30 1 0 14 31 1 0 15 22 1 0 15 16 2 0 16 17 1 0 16 32 1 0 17 18 2 0 17 33 1 0 18 19 1 0 18 20 1 0 19 34 1 0 20 21 1 0 20 22 2 0 21 35 1 0 22 36 1 0 M END > Phyto_00910 > 3,3',4,4'-Tetrahydroxy 2-methoxychalcone $$$$ Phyto_00911 SciTegic07211614013D 51 53 0 0 0 0 999 V2000 -2.9473 2.2328 1.4268 O 0 0 -1.7376 2.5643 0.9009 C 0 0 -0.7170 1.6230 0.8612 C 0 0 -0.9255 0.3699 1.3470 O 0 0 -1.4199 -0.6076 0.4294 C 0 0 1 0 0 0 -0.7583 -0.6623 -0.4351 H 0 0 -1.4737 -1.9736 1.1187 C 0 0 2 0 0 0 -2.1030 -1.9092 2.0063 H 0 0 -0.1537 -2.3707 1.4954 O 0 0 -2.0608 -3.0035 0.1486 C 0 0 1 0 0 0 -1.4061 -3.1059 -0.7168 H 0 0 -2.1830 -4.2655 0.8076 O 0 0 -3.4434 -2.5280 -0.3083 C 0 0 2 0 0 0 -4.1134 -2.4750 0.5499 H 0 0 -3.9702 -3.4450 -1.2694 O 0 0 -3.3136 -1.1407 -0.9424 C 0 0 1 0 0 0 -2.6769 -1.2023 -1.8249 H 0 0 -4.6990 -0.6330 -1.3471 C 0 0 -4.5670 0.6089 -2.0418 O 0 0 -2.7329 -0.2391 0.0022 O 0 0 0.5270 1.9681 0.3189 C 0 0 1.6149 0.9760 0.2734 C 0 0 2.8071 1.3100 -0.2473 C 0 0 3.8952 0.3177 -0.2929 C 0 0 3.6911 -0.9703 0.2105 C 0 0 4.7102 -1.8965 0.1609 C 0 0 5.9423 -1.5486 -0.3777 C 0 0 6.9459 -2.4635 -0.4193 O 0 0 6.1516 -0.2685 -0.8743 C 0 0 5.1368 0.6629 -0.8343 C 0 0 0.7323 3.2581 -0.1785 C 0 0 -0.2923 4.1867 -0.1327 C 0 0 -0.0917 5.4416 -0.6163 O 0 0 -1.5244 3.8413 0.4055 C 0 0 -3.5715 1.8735 0.7816 H 0 0 0.2814 -1.7603 2.1063 H 0 0 -1.3437 -4.6269 1.1240 H 0 0 -4.0792 -4.3458 -0.9351 H 0 0 -5.1780 -1.3643 -1.9981 H 0 0 -5.3076 -0.4872 -0.4547 H 0 0 -5.4079 0.9901 -2.3290 H 0 0 1.4539 -0.0200 0.6587 H 0 0 2.9681 2.3060 -0.6327 H 0 0 2.7348 -1.2404 0.6335 H 0 0 4.5521 -2.8933 0.5455 H 0 0 7.5105 -2.4640 0.3658 H 0 0 7.1114 -0.0025 -1.2921 H 0 0 5.3004 1.6580 -1.2211 H 0 0 1.6897 3.5296 -0.5982 H 0 0 0.2407 6.0681 0.0411 H 0 0 -2.3217 4.5693 0.4343 H 0 0 1 2 1 0 1 35 1 0 2 34 1 0 2 3 2 0 3 4 1 0 3 21 1 0 4 5 1 0 5 6 1 0 5 20 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 36 1 0 10 11 1 0 10 12 1 0 10 13 1 0 12 37 1 0 13 14 1 0 13 15 1 0 13 16 1 0 15 38 1 0 16 17 1 0 16 18 1 0 16 20 1 0 18 19 1 0 18 39 1 0 18 40 1 0 19 41 1 0 21 22 1 0 21 31 2 0 22 23 2 0 22 42 1 0 23 24 1 0 23 43 1 0 24 30 1 0 24 25 2 0 25 26 1 0 25 44 1 0 26 27 2 0 26 45 1 0 27 28 1 0 27 29 1 0 28 46 1 0 29 30 2 0 29 47 1 0 30 48 1 0 31 32 1 0 31 49 1 0 32 33 1 0 32 34 2 0 33 50 1 0 34 51 1 0 M END > Phyto_00911 > 2,3,4',5-Tetrahydroxystilbene 2-glucoside $$$$ Phyto_00912 SciTegic07211614013D 43 45 0 0 0 0 999 V2000 5.9733 0.3962 -0.8264 C 0 0 5.2538 0.3400 0.4070 O 0 0 3.9235 0.0596 0.3343 C 0 0 3.0060 1.0895 0.2081 C 0 0 3.4290 2.3802 0.1571 O 0 0 1.6395 0.7922 0.1340 C 0 0 1.2010 -0.5426 0.1863 C 0 0 -0.1191 -0.8196 0.1132 O 0 0 -1.0495 0.1431 -0.0033 C 0 0 -2.4701 -0.2467 -0.0693 C 0 0 -2.8755 -1.2735 -0.9259 C 0 0 -4.2042 -1.6367 -0.9858 C 0 0 -5.1412 -0.9852 -0.1967 C 0 0 -6.4493 -1.3475 -0.2593 O 0 0 -4.7439 0.0398 0.6606 C 0 0 -5.6651 0.6755 1.4332 O 0 0 -3.4138 0.4063 0.7293 C 0 0 -0.7282 1.4659 -0.0686 C 0 0 -1.7065 2.4039 -0.1930 O 0 0 -1.7384 3.1504 -1.4110 C 0 0 0.6333 1.8580 -0.0001 C 0 0 0.9578 3.0337 -0.0499 O 0 0 2.1350 -1.5643 0.3126 C 0 0 1.7225 -2.8609 0.3643 O 0 0 1.6121 -3.5567 -0.8789 C 0 0 3.4879 -1.2632 0.3856 C 0 0 4.3960 -2.2673 0.5086 O 0 0 5.9043 -0.5672 -1.3316 H 0 0 5.5449 1.1713 -1.4619 H 0 0 7.0196 0.6275 -0.6265 H 0 0 3.4919 2.8080 1.0221 H 0 0 -2.1481 -1.7828 -1.5407 H 0 0 -4.5163 -2.4305 -1.6482 H 0 0 -6.6955 -2.0421 0.3668 H 0 0 -5.7986 0.2693 2.3005 H 0 0 -3.1041 1.1975 1.3960 H 0 0 -2.6200 3.7913 -1.4214 H 0 0 -0.8413 3.7653 -1.4839 H 0 0 -1.7781 2.4641 -2.2569 H 0 0 1.2751 -4.5770 -0.6957 H 0 0 0.8925 -3.0458 -1.5186 H 0 0 2.5846 -3.5781 -1.3709 H 0 0 4.7182 -2.6119 -0.3356 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 26 1 0 3 4 2 0 4 5 1 0 4 6 1 0 5 31 1 0 6 21 1 0 6 7 2 0 7 8 1 0 7 23 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 17 1 0 10 11 2 0 11 12 1 0 11 32 1 0 12 13 2 0 12 33 1 0 13 14 1 0 13 15 1 0 14 34 1 0 15 16 1 0 15 17 2 0 16 35 1 0 17 36 1 0 18 19 1 0 18 21 1 0 19 20 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 22 2 0 23 24 1 0 23 26 2 0 24 25 1 0 25 40 1 0 25 41 1 0 25 42 1 0 26 27 1 0 27 43 1 0 M END > Phyto_00912 > 3',4',5,7-Tetrahydroxy 3,6,8-trimethoxyflavone $$$$ Phyto_00913 SciTegic07211614013D 88 94 0 0 0 0 999 V2000 2.8984 -5.6654 -1.6970 C 0 0 3.2849 -4.3497 -1.0913 N 0 0 3.9261 -4.6843 0.2245 C 0 0 4.5780 -3.3936 0.7248 C 0 0 3.5662 -2.2762 0.7008 C 0 0 3.8307 -1.1244 1.4249 C 0 0 2.9393 -0.0659 1.4135 C 0 0 1.7812 -0.1391 0.6434 C 0 0 1.5260 -1.3005 -0.0764 C 0 0 2.4013 -2.3724 -0.0291 C 0 0 2.0201 -3.6424 -0.7537 C 0 0 2 0 0 0 1.5172 -3.3908 -1.6824 H 0 0 1.1130 -4.4545 0.1561 C 0 0 -0.3156 -3.9862 -0.0099 C 0 0 -0.8819 -3.9173 -1.2690 C 0 0 -2.1790 -3.4642 -1.4212 C 0 0 -2.9091 -3.0768 -0.3093 C 0 0 -2.3466 -3.1647 0.9556 C 0 0 -1.0498 -3.6189 1.1027 C 0 0 -4.1853 -2.6078 -0.4475 O 0 0 -4.2756 -1.2474 -0.3424 C 0 0 -5.4459 -0.6270 0.0678 C 0 0 -5.4938 0.7568 0.1566 C 0 0 -4.3789 1.5130 -0.1601 C 0 0 -3.2128 0.8929 -0.5634 C 0 0 -3.1606 -0.4872 -0.6591 C 0 0 -1.9860 1.6906 -0.9172 C 0 0 -1.3901 2.3391 0.3296 C 0 0 1 0 0 0 -1.2857 1.5900 1.1144 H 0 0 -0.0505 2.9272 0.0045 C 0 0 1.0686 2.0916 0.0885 C 0 0 0.8865 0.8629 0.6003 O 0 0 2.2914 2.5451 -0.3893 C 0 0 2.4125 3.8627 -0.8291 C 0 0 1.3152 4.7055 -0.8197 C 0 0 0.0790 4.2311 -0.4143 C 0 0 -1.1050 5.1558 -0.4154 C 0 0 -2.4179 4.4332 -0.2159 C 0 0 -2.3534 3.3716 0.8362 N 0 0 -1.6553 4.0078 2.0122 C 0 0 3.6159 4.3208 -1.2654 O 0 0 3.6729 5.6801 -1.7026 C 0 0 3.3781 1.7295 -0.4723 O 0 0 3.5570 1.0096 -1.6937 C 0 0 -6.5400 -1.3715 0.3814 O 0 0 -7.7097 -0.6631 0.7959 C 0 0 3.1881 1.0367 2.1721 O 0 0 4.3853 1.0307 2.9523 C 0 0 2.2028 -5.4966 -2.5191 H 0 0 3.7895 -6.1683 -2.0725 H 0 0 2.4217 -6.2880 -0.9398 H 0 0 3.1669 -5.0279 0.9108 H 0 0 4.6770 -5.4476 0.0466 H 0 0 5.4184 -3.1364 0.0747 H 0 0 4.9450 -3.5369 1.7419 H 0 0 4.7414 -1.0511 2.0012 H 0 0 0.6292 -1.3615 -0.6743 H 0 0 1.4025 -4.2650 1.2008 H 0 0 1.1519 -5.5186 -0.0162 H 0 0 -0.3118 -4.2170 -2.1360 H 0 0 -2.6202 -3.4063 -2.4053 H 0 0 -2.9215 -2.8796 1.8240 H 0 0 -0.6123 -3.6878 2.0875 H 0 0 -6.4034 1.2452 0.4736 H 0 0 -4.4255 2.5901 -0.0972 H 0 0 -2.2491 -0.9640 -0.9882 H 0 0 -2.2323 2.4397 -1.6643 H 0 0 -1.2409 1.0099 -1.3506 H 0 0 1.4212 5.7317 -1.1375 H 0 0 -0.9693 5.9236 0.3448 H 0 0 -1.1321 5.6670 -1.3874 H 0 0 -3.1793 5.1539 0.1085 H 0 0 -2.7539 3.9852 -1.1466 H 0 0 -2.1908 4.9099 2.3082 H 0 0 -1.6364 3.3064 2.8464 H 0 0 -0.6343 4.2668 1.7320 H 0 0 4.6875 5.9162 -2.0237 H 0 0 2.9855 5.8227 -2.5363 H 0 0 3.3894 6.3381 -0.8812 H 0 0 4.4577 0.3993 -1.6271 H 0 0 2.6942 0.3663 -1.8660 H 0 0 3.6557 1.7141 -2.5196 H 0 0 -8.5063 -1.3740 1.0154 H 0 0 -7.4847 -0.0820 1.6903 H 0 0 -8.0303 0.0071 -0.0016 H 0 0 4.4618 1.9656 3.5075 H 0 0 4.3595 0.1943 3.6508 H 0 0 5.2477 0.9276 2.2937 H 0 0 1 2 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 11 1 0 2 3 1 0 3 4 1 0 3 52 1 0 3 53 1 0 4 5 1 0 4 54 1 0 4 55 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 56 1 0 7 8 2 0 7 47 1 0 8 32 1 0 8 9 1 0 9 10 2 0 9 57 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 58 1 0 13 59 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 60 1 0 16 17 2 0 16 61 1 0 17 18 1 0 17 20 1 0 18 19 2 0 18 62 1 0 19 63 1 0 20 21 1 0 21 26 1 0 21 22 2 0 22 23 1 0 22 45 1 0 23 24 2 0 23 64 1 0 24 25 1 0 24 65 1 0 25 26 2 0 25 27 1 0 26 66 1 0 27 28 1 0 27 67 1 0 27 68 1 0 28 29 1 0 28 39 1 0 28 30 1 0 30 36 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 33 43 1 0 34 35 1 0 34 41 1 0 35 36 2 0 35 69 1 0 36 37 1 0 37 38 1 0 37 70 1 0 37 71 1 0 38 39 1 0 38 72 1 0 38 73 1 0 39 40 1 0 40 74 1 0 40 75 1 0 40 76 1 0 41 42 1 0 42 77 1 0 42 78 1 0 42 79 1 0 43 44 1 0 44 80 1 0 44 81 1 0 44 82 1 0 45 46 1 0 46 83 1 0 46 84 1 0 46 85 1 0 47 48 1 0 48 86 1 0 48 87 1 0 48 88 1 0 M END > Phyto_00913 > Tetrandrine $$$$ Phyto_00914 SciTegic07211614013D 45 49 0 0 0 0 999 V2000 0.9253 -2.5623 0.6545 C 0 0 -0.1641 -1.5743 1.0763 C 0 0 2 0 0 0 -0.2412 -1.5771 2.1635 H 0 0 -1.5019 -2.0241 0.4810 C 0 0 1 0 0 0 -1.7105 -3.0511 0.7807 H 0 0 -2.6111 -1.1007 1.0028 C 0 0 1 0 0 0 -2.7744 -1.2497 2.0701 H 0 0 -2.1487 0.3094 0.7132 C 0 0 -3.0934 0.9123 0.0066 C 0 0 -2.9737 2.3481 -0.4501 C 0 0 -1.8774 3.0175 0.3885 C 0 0 -0.5946 2.1878 0.3581 C 0 0 -0.7953 0.8601 1.0867 C 0 0 2 0 0 0 -0.7316 1.0079 2.1648 H 0 0 0.2270 -0.1772 0.6109 C 0 0 1 0 0 0 1.6237 0.1883 1.1494 C 0 0 2.3045 0.7887 -0.1030 C 0 0 2 0 0 0 2.1644 1.8692 -0.1313 H 0 0 1.6236 0.1547 -1.2268 O 0 0 0.3558 -0.1314 -0.8914 C 0 0 -0.5448 -0.3237 -1.6736 O 0 0 3.7726 0.4489 -0.1178 C 0 0 4.3290 -0.6821 -0.5874 C 0 0 5.6594 -0.6006 -0.4230 O 0 0 5.9680 0.5708 0.1569 C 0 0 4.8289 1.2552 0.3650 C 0 0 -4.1584 -0.0482 -0.2754 C 0 0 -5.1780 0.2005 -0.8883 O 0 0 -3.8460 -1.2675 0.2580 O 0 0 -1.4430 -1.9438 -0.9445 O 0 0 1.0821 -2.4925 -0.4219 H 0 0 1.8536 -2.3227 1.1731 H 0 0 0.6164 -3.5754 0.9118 H 0 0 -2.7016 2.3784 -1.5052 H 0 0 -3.9217 2.8641 -0.2978 H 0 0 -1.6730 4.0099 -0.0135 H 0 0 -2.2199 3.1109 1.4191 H 0 0 -0.3185 1.9909 -0.6778 H 0 0 0.2061 2.7462 0.8429 H 0 0 1.5522 0.9287 1.9462 H 0 0 2.1534 -0.7003 1.4927 H 0 0 3.7964 -1.5137 -1.0248 H 0 0 6.9622 0.9062 0.4130 H 0 0 4.7386 2.2332 0.8141 H 0 0 -2.2621 -2.2049 -1.3873 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 3 1 0 2 15 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 30 1 0 6 7 1 0 6 29 1 0 6 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 9 27 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 15 1 0 15 20 1 0 15 16 1 0 16 17 1 0 16 40 1 0 16 41 1 0 17 18 1 0 17 19 1 0 17 22 1 0 19 20 1 0 20 21 2 0 22 26 1 0 22 23 2 0 23 24 1 0 23 42 1 0 24 25 1 0 25 26 2 0 25 43 1 0 26 44 1 0 27 28 2 0 27 29 1 0 30 45 1 0 M END > Phyto_00914 > Teucrin A $$$$ Phyto_00915 SciTegic07211614013D 65 70 0 0 0 0 999 V2000 2.1554 -3.0526 1.8378 C 0 0 0.7416 -2.4884 1.6777 C 0 0 2 0 0 0 0.0528 -3.0344 2.3223 H 0 0 0.3200 -2.6546 0.2120 C 0 0 2 0 0 0 0.4156 -3.7001 -0.0812 H 0 0 1.1761 -1.8471 -0.5970 O 0 0 2.5167 -1.9491 -0.4014 C 0 0 3.3685 -1.4649 -1.3882 C 0 0 4.7420 -1.5405 -1.2245 C 0 0 5.2708 -2.1014 -0.0719 C 0 0 4.4232 -2.5858 0.9112 C 0 0 3.0449 -2.5114 0.7473 C 0 0 4.9416 -3.1355 2.0408 O 0 0 5.5699 -1.0661 -2.1921 O 0 0 -1.1092 -2.2083 0.0412 C 0 0 -2.0072 -3.2110 -0.2738 C 0 0 -3.3853 -3.1481 -0.4984 C 0 0 -3.9768 -4.3078 -0.7870 O 0 0 -4.2367 -2.0190 -0.4611 C 0 0 -3.8761 -0.6924 -0.1849 C 0 0 -2.5442 -0.1585 0.1224 C 0 0 -1.3311 -0.8549 0.2220 C 0 0 -2.4030 1.2168 0.3750 C 0 0 -3.4937 2.0292 0.3207 C 0 0 -4.7640 1.5348 0.0239 C 0 0 -4.9721 0.1924 -0.2288 C 0 0 -6.2172 -0.2686 -0.5164 O 0 0 -5.8187 2.3914 -0.0181 O 0 0 -1.0478 1.7909 0.6988 C 0 0 2 0 0 0 -0.6523 1.3150 1.5962 H 0 0 -1.1682 3.3032 0.9263 C 0 0 1 0 0 0 -1.9039 3.5001 1.7060 H 0 0 0.1999 3.8339 1.3618 C 0 0 1.2671 3.3086 0.4351 C 0 0 2.5035 3.9434 0.4126 C 0 0 3.5090 3.4848 -0.4230 C 0 0 3.2814 2.3875 -1.2396 C 0 0 2.0475 1.7580 -1.2223 C 0 0 1.0385 2.2152 -0.3815 C 0 0 -0.1569 1.5697 -0.3954 O 0 0 4.2653 1.9339 -2.0598 O 0 0 2.7271 5.0180 1.2138 O 0 0 -1.5688 3.9425 -0.2874 O 0 0 -5.5448 -2.2442 -0.7203 O 0 0 0.7335 -1.1027 2.0270 O 0 0 2.5543 -2.7611 2.8094 H 0 0 2.1216 -4.1401 1.7711 H 0 0 2.9574 -1.0281 -2.2863 H 0 0 6.3412 -2.1602 0.0593 H 0 0 5.0949 -4.0883 1.9799 H 0 0 5.8117 -1.7227 -2.8595 H 0 0 -1.5762 -4.1976 -0.3601 H 0 0 -0.4627 -0.2610 0.4659 H 0 0 -3.3724 3.0852 0.5123 H 0 0 -6.8847 0.4263 -0.5981 H 0 0 -5.7638 3.0486 -0.7253 H 0 0 0.4093 3.5049 2.3796 H 0 0 0.1934 4.9234 1.3269 H 0 0 4.4681 3.9811 -0.4385 H 0 0 1.8698 0.9056 -1.8613 H 0 0 4.8369 1.2662 -1.6565 H 0 0 2.5048 5.8660 0.8056 H 0 0 -1.6468 4.9038 -0.2184 H 0 0 -5.7552 -3.1696 -0.9060 H 0 0 1.0622 -0.9198 2.9178 H 0 0 1 12 1 0 1 2 1 0 1 46 1 0 1 47 1 0 2 3 1 0 2 4 1 0 2 45 1 0 4 5 1 0 4 6 1 0 4 15 1 0 6 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 48 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 49 1 0 11 12 2 0 11 13 1 0 13 50 1 0 14 51 1 0 15 22 1 0 15 16 2 0 16 17 1 0 16 52 1 0 17 18 2 0 17 19 1 0 19 20 2 0 19 44 1 0 20 26 1 0 20 21 1 0 21 22 2 0 21 23 1 0 22 53 1 0 23 24 2 0 23 29 1 0 24 25 1 0 24 54 1 0 25 26 2 0 25 28 1 0 26 27 1 0 27 55 1 0 28 56 1 0 29 30 1 0 29 40 1 0 29 31 1 0 31 32 1 0 31 33 1 0 31 43 1 0 33 34 1 0 33 57 1 0 33 58 1 0 34 39 1 0 34 35 2 0 35 36 1 0 35 42 1 0 36 37 2 0 36 59 1 0 37 38 1 0 37 41 1 0 38 39 2 0 38 60 1 0 39 40 1 0 41 61 1 0 42 62 1 0 43 63 1 0 44 64 1 0 45 65 1 0 M END > Phyto_00915 > Theaflavin $$$$ Phyto_00916 SciTegic07211614013D 80 86 0 0 0 0 999 V2000 -3.0813 -5.2609 -0.6980 O 0 0 -3.2804 -4.5566 0.4470 C 0 0 -2.5400 -3.4053 0.6888 C 0 0 -1.5235 -2.9691 -0.3358 C 0 0 -1.1578 -1.5005 -0.1067 C 0 0 1 0 0 0 -0.2789 -1.2435 -0.6978 H 0 0 -2.2719 -0.6528 -0.4923 O 0 0 -2.3399 -0.2830 -1.7862 C 0 0 -3.3763 0.6690 -2.2275 C 0 0 -4.2217 1.2680 -1.2896 C 0 0 -5.1886 2.1638 -1.7054 C 0 0 -6.0080 2.7513 -0.7926 O 0 0 -5.3284 2.4609 -3.0586 C 0 0 -6.2835 3.3377 -3.4652 O 0 0 -4.4909 1.8616 -3.9958 C 0 0 -4.6295 2.1548 -5.3166 O 0 0 -3.5185 0.9695 -3.5850 C 0 0 -1.5475 -0.7338 -2.5894 O 0 0 -0.8528 -1.3072 1.3843 C 0 0 1 0 0 0 -0.0797 -2.0099 1.6950 H 0 0 -0.3834 0.1040 1.6276 C 0 0 -1.2810 0.9184 2.2924 C 0 0 -1.1702 2.2587 2.6733 C 0 0 -0.0883 3.1480 2.4738 C 0 0 -0.2477 4.4040 2.9494 O 0 0 1.1310 2.8729 1.8385 C 0 0 1.5733 1.6138 1.2283 C 0 0 2.8492 1.5517 0.6423 C 0 0 3.3307 0.2699 0.0128 C 0 0 2 0 0 0 2.5496 -0.1409 -0.6269 H 0 0 3.6864 -0.7424 1.1091 C 0 0 2 0 0 0 2.8271 -0.8934 1.7626 H 0 0 4.7932 -0.2575 1.8719 O 0 0 4.0627 -2.0655 0.4376 C 0 0 5.0447 -1.8080 -0.6773 C 0 0 5.7926 -2.8722 -1.1674 C 0 0 5.6320 -4.1131 -0.6371 O 0 0 6.7007 -2.6732 -2.1947 C 0 0 6.8637 -1.4074 -2.7366 C 0 0 7.7526 -1.2082 -3.7451 O 0 0 6.1232 -0.3450 -2.2447 C 0 0 5.2087 -0.5441 -1.2160 C 0 0 4.5030 0.5245 -0.7623 O 0 0 3.6463 2.6551 0.6404 C 0 0 3.2351 3.8593 1.2122 C 0 0 4.0713 4.9307 1.1814 O 0 0 1.9952 3.9856 1.8089 C 0 0 1.6141 5.1676 2.3596 O 0 0 0.8827 0.3956 1.1527 C 0 0 -2.2254 2.7670 3.3106 O 0 0 -2.0502 -1.5501 2.1239 O 0 0 -2.7443 -2.6862 1.8533 C 0 0 -3.6873 -3.1220 2.7778 C 0 0 -4.4239 -4.2702 2.5364 C 0 0 -5.3438 -4.6918 3.4435 O 0 0 -4.2207 -4.9888 1.3681 C 0 0 -2.4047 -5.9479 -0.6246 H 0 0 -1.9423 -3.0869 -1.3352 H 0 0 -0.6285 -3.5843 -0.2435 H 0 0 -4.1167 1.0345 -0.2404 H 0 0 -6.8191 2.2554 -0.6156 H 0 0 -7.1340 2.9257 -3.6701 H 0 0 -5.2436 1.5738 -5.7861 H 0 0 -2.8694 0.5047 -4.3124 H 0 0 -2.2144 0.4449 2.5590 H 0 0 -1.0998 4.5561 3.3805 H 0 0 5.0817 -0.8586 2.5723 H 0 0 3.1663 -2.5334 0.0306 H 0 0 4.5158 -2.7292 1.1740 H 0 0 6.2180 -4.3009 0.1087 H 0 0 7.2808 -3.5023 -2.5723 H 0 0 7.3770 -1.3225 -4.6288 H 0 0 6.2533 0.6413 -2.6649 H 0 0 4.6231 2.5968 0.1835 H 0 0 4.2526 5.2626 0.2915 H 0 0 2.2433 5.8882 2.2189 H 0 0 1.4018 -0.4133 0.6602 H 0 0 -3.8459 -2.5630 3.6882 H 0 0 -4.9902 -5.2962 4.1104 H 0 0 -4.7946 -5.8834 1.1764 H 0 0 1 2 1 0 1 57 1 0 2 56 1 0 2 3 2 0 3 4 1 0 3 52 1 0 4 5 1 0 4 58 1 0 4 59 1 0 5 6 1 0 5 7 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 17 1 0 9 10 2 0 10 11 1 0 10 60 1 0 11 12 1 0 11 13 2 0 12 61 1 0 13 14 1 0 13 15 1 0 14 62 1 0 15 16 1 0 15 17 2 0 16 63 1 0 17 64 1 0 19 20 1 0 19 21 1 0 19 51 1 0 21 49 1 0 21 22 2 0 22 23 1 0 22 65 1 0 23 24 1 0 23 50 2 0 24 25 1 0 24 26 2 0 25 66 1 0 26 47 1 0 26 27 1 0 27 28 1 0 27 49 2 0 28 29 1 0 28 44 2 0 29 30 1 0 29 43 1 0 29 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 33 67 1 0 34 35 1 0 34 68 1 0 34 69 1 0 35 42 1 0 35 36 2 0 36 37 1 0 36 38 1 0 37 70 1 0 38 39 2 0 38 71 1 0 39 40 1 0 39 41 1 0 40 72 1 0 41 42 2 0 41 73 1 0 42 43 1 0 44 45 1 0 44 74 1 0 45 46 1 0 45 47 2 0 46 75 1 0 47 48 1 0 48 76 1 0 49 77 1 0 51 52 1 0 52 53 2 0 53 54 1 0 53 78 1 0 54 55 1 0 54 56 2 0 55 79 1 0 56 80 1 0 M END > Phyto_00916 > Theaflavin 3-gallate $$$$ Phyto_00917 SciTegic07211614013D 80 86 0 0 0 0 999 V2000 5.9926 -1.4717 -3.5109 O 0 0 5.8953 -1.1681 -2.1899 C 0 0 4.9605 -0.2327 -1.7618 C 0 0 4.0753 0.4286 -2.7877 C 0 0 2.8656 1.0604 -2.0946 C 0 0 1 0 0 0 2.3429 1.7149 -2.7920 H 0 0 1.9807 0.0346 -1.6401 O 0 0 3.3689 1.8770 -0.8974 C 0 0 1 0 0 0 4.1150 2.5977 -1.2321 H 0 0 2.2139 2.6019 -0.2558 C 0 0 2.2158 3.9748 -0.4168 C 0 0 1.3103 4.9365 0.0403 C 0 0 0.1329 4.7512 0.8024 C 0 0 -0.5646 5.8680 1.1112 O 0 0 -0.3920 3.5392 1.2729 C 0 0 0.1458 2.1858 1.0925 C 0 0 -0.5454 1.0976 1.6521 C 0 0 -0.0165 -0.3031 1.4804 C 0 0 2 0 0 0 1.0581 -0.3146 1.6626 H 0 0 -0.3050 -0.7933 0.0557 C 0 0 2 0 0 0 0.1186 -0.0949 -0.6660 H 0 0 -1.7393 -0.8963 -0.1455 O 0 0 -2.1884 -0.7925 -1.4117 C 0 0 -3.6384 -0.7743 -1.6806 C 0 0 -4.5472 -0.7622 -0.6189 C 0 0 -5.9054 -0.7398 -0.8739 C 0 0 -6.7903 -0.7223 0.1587 O 0 0 -6.3687 -0.7410 -2.1870 C 0 0 -7.7047 -0.7247 -2.4348 O 0 0 -5.4655 -0.7584 -3.2467 C 0 0 -5.9215 -0.7586 -4.5281 O 0 0 -4.1062 -0.7750 -2.9976 C 0 0 -1.3988 -0.7139 -2.3319 O 0 0 0.3407 -2.1702 -0.1184 C 0 0 -0.0178 -3.0507 1.0520 C 0 0 0.1415 -4.4258 0.9264 C 0 0 0.6046 -4.9497 -0.2388 O 0 0 -0.1704 -5.2646 1.9841 C 0 0 -0.6433 -4.7301 3.1729 C 0 0 -0.9482 -5.5491 4.2136 O 0 0 -0.8039 -3.3598 3.2984 C 0 0 -0.4931 -2.5170 2.2369 C 0 0 -0.6696 -1.1798 2.3995 O 0 0 -1.6941 1.3132 2.3496 C 0 0 -2.2153 2.5949 2.5285 C 0 0 -3.3664 2.7529 3.2342 O 0 0 -1.5853 3.7070 2.0035 C 0 0 -2.1099 4.9464 2.1889 O 0 0 1.3034 1.7958 0.4038 C 0 0 1.5946 6.1980 -0.2852 O 0 0 3.9563 0.9789 0.0450 O 0 0 4.8602 0.0758 -0.4166 C 0 0 5.6948 -0.5536 0.5006 C 0 0 6.6303 -1.4813 0.0722 C 0 0 7.4465 -2.0901 0.9722 O 0 0 6.7286 -1.7920 -1.2755 C 0 0 5.4247 -2.2033 -3.7892 H 0 0 4.6394 1.2019 -3.3090 H 0 0 3.7328 -0.3167 -3.5056 H 0 0 1.5789 -0.4821 -2.3519 H 0 0 3.0473 4.3657 -0.9844 H 0 0 -0.1727 6.6834 0.7699 H 0 0 -4.1885 -0.7657 0.3997 H 0 0 -7.0579 -1.6006 0.4623 H 0 0 -8.1030 -1.6033 -2.5020 H 0 0 -6.0649 -1.6420 -4.8943 H 0 0 -3.4061 -0.7888 -3.8199 H 0 0 1.4238 -2.0590 -0.1702 H 0 0 -0.0216 -2.6261 -1.0397 H 0 0 1.5672 -5.0326 -0.2777 H 0 0 -0.0451 -6.3325 1.8830 H 0 0 -0.2079 -5.7160 4.8128 H 0 0 -1.1724 -2.9443 4.2247 H 0 0 -2.2164 0.4694 2.7757 H 0 0 -3.6161 3.6760 3.3777 H 0 0 -3.0265 5.0337 1.8933 H 0 0 1.5127 0.7364 0.3912 H 0 0 5.6164 -0.3149 1.5509 H 0 0 8.2785 -1.6225 1.1278 H 0 0 7.4531 -2.5189 -1.6118 H 0 0 1 2 1 0 1 57 1 0 2 56 1 0 2 3 2 0 3 4 1 0 3 52 1 0 4 5 1 0 4 58 1 0 4 59 1 0 5 6 1 0 5 7 1 0 5 8 1 0 7 60 1 0 8 9 1 0 8 10 1 0 8 51 1 0 10 49 1 0 10 11 2 0 11 12 1 0 11 61 1 0 12 13 1 0 12 50 2 0 13 14 1 0 13 15 2 0 14 62 1 0 15 47 1 0 15 16 1 0 16 17 1 0 16 49 2 0 17 18 1 0 17 44 2 0 18 19 1 0 18 43 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 34 1 0 22 23 1 0 23 24 1 0 23 33 2 0 24 32 1 0 24 25 2 0 25 26 1 0 25 63 1 0 26 27 1 0 26 28 2 0 27 64 1 0 28 29 1 0 28 30 1 0 29 65 1 0 30 31 1 0 30 32 2 0 31 66 1 0 32 67 1 0 34 35 1 0 34 68 1 0 34 69 1 0 35 42 1 0 35 36 2 0 36 37 1 0 36 38 1 0 37 70 1 0 38 39 2 0 38 71 1 0 39 40 1 0 39 41 1 0 40 72 1 0 41 42 2 0 41 73 1 0 42 43 1 0 44 45 1 0 44 74 1 0 45 46 1 0 45 47 2 0 46 75 1 0 47 48 1 0 48 76 1 0 49 77 1 0 51 52 1 0 52 53 2 0 53 54 1 0 53 78 1 0 54 55 1 0 54 56 2 0 55 79 1 0 56 80 1 0 M END > Phyto_00917 > Theaflavin 3'-gallate $$$$ Phyto_00918 SciTegic07211614013D 26 25 0 0 0 0 999 V2000 5.3697 0.3292 -0.2467 C 0 0 4.1194 -0.4114 0.2319 C 0 0 2.9243 0.2927 -0.2394 N 0 0 1.6995 -0.1810 0.0638 C 0 0 1.5867 -1.1902 0.7269 O 0 0 0.4702 0.5433 -0.4211 C 0 0 -0.7801 -0.1974 0.0575 C 0 0 -2.0283 0.5380 -0.4348 C 0 0 1 0 0 0 -1.9789 0.6528 -1.5176 H 0 0 -3.2559 -0.2558 -0.0692 C 0 0 -3.9108 0.0552 0.8974 O 0 0 -3.6219 -1.3084 -0.8174 O 0 0 -2.0964 1.8632 0.1955 N 0 0 5.3756 0.3658 -1.3360 H 0 0 5.3654 1.3440 0.1510 H 0 0 6.2589 -0.1947 0.1040 H 0 0 4.1135 -0.4481 1.3213 H 0 0 4.1237 -1.4263 -0.1657 H 0 0 3.0145 1.0998 -0.7698 H 0 0 0.4761 0.5799 -1.5105 H 0 0 0.4659 1.5581 -0.0234 H 0 0 -0.7860 -0.2340 1.1469 H 0 0 -0.7758 -1.2122 -0.3402 H 0 0 -4.4165 -1.7867 -0.5435 H 0 0 -2.8766 2.3938 -0.1618 H 0 0 -2.1429 1.7837 1.2003 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 17 1 0 2 18 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 10 1 0 8 13 1 0 10 11 2 0 10 12 1 0 12 24 1 0 13 25 1 0 13 26 1 0 M END > Phyto_00918 > L-Theanine $$$$ Phyto_00919 SciTegic07211614013D 21 22 0 0 0 0 999 V2000 3.3289 -0.4467 0.0009 C 0 0 2.0925 0.3392 0.0001 N 0 0 1.9969 1.6831 -0.0006 C 0 0 0.7368 2.0360 -0.0016 N 0 0 -0.0379 0.9482 -0.0016 C 0 0 0.8041 -0.1568 -0.0005 C 0 0 0.2405 -1.4510 0.0002 C 0 0 0.9577 -2.4353 0.0008 O 0 0 -1.1022 -1.5847 -0.0003 N 0 0 -1.9051 -0.5068 -0.0014 C 0 0 -3.1107 -0.6658 -0.0014 O 0 0 -1.4083 0.7446 0.0026 N 0 0 -2.3183 1.8928 0.0020 C 0 0 3.6361 -0.6417 -1.0265 H 0 0 4.1126 0.1096 0.5151 H 0 0 3.1578 -1.3926 0.5148 H 0 0 2.8338 2.3658 -0.0007 H 0 0 -1.4939 -2.4722 -0.0002 H 0 0 -2.5467 2.1748 -1.0258 H 0 0 -3.2400 1.6261 0.5191 H 0 0 -1.8451 2.7316 0.5124 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 6 1 0 2 3 1 0 3 4 2 0 3 17 1 0 4 5 1 0 5 12 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 18 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 19 1 0 13 20 1 0 13 21 1 0 M END > Phyto_00919 > Theobromine $$$$ Phyto_00920 SciTegic07211614013D 21 22 0 0 0 0 999 V2000 -0.1478 2.8309 0.0026 C 0 0 -0.1770 1.3662 0.0019 N 0 0 1.0095 0.6507 0.0008 C 0 0 0.9553 -0.7374 -0.0003 C 0 0 -0.3032 -1.3766 0.0004 C 0 0 -0.3768 -2.5924 -0.0009 O 0 0 -1.4238 -0.6250 0.0022 N 0 0 -1.3568 0.7175 -0.0022 C 0 0 -2.3877 1.3623 -0.0055 O 0 0 -2.7333 -1.2820 0.0031 C 0 0 2.2646 -1.1751 -0.0013 N 0 0 3.0465 -0.0779 -0.0008 C 0 0 2.2994 0.9965 0.0004 N 0 0 -0.1413 3.1947 -1.0249 H 0 0 -1.0300 3.2117 0.5173 H 0 0 0.7496 3.1762 0.5160 H 0 0 -2.5971 -2.3635 0.0020 H 0 0 -3.2894 -0.9850 -0.8861 H 0 0 -3.2875 -0.9864 0.8939 H 0 0 2.5647 -2.0976 -0.0018 H 0 0 4.1265 -0.0842 -0.0017 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 8 1 0 2 3 1 0 3 13 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 10 1 0 8 9 2 0 10 17 1 0 10 18 1 0 10 19 1 0 11 12 1 0 11 20 1 0 12 13 2 0 12 21 1 0 M END > Phyto_00920 > Theophylline $$$$ Phyto_00921 SciTegic07211614013D 27 28 0 0 0 0 999 V2000 -1.9773 -1.2783 1.4233 C 0 0 -1.6696 -0.8644 -0.0171 C 0 0 2 0 0 0 -2.3619 -1.3465 -0.7073 H 0 0 -0.2122 -1.2181 -0.3803 C 0 0 1 0 0 0 0.1549 -2.2015 -0.0864 H 0 0 0.4418 -0.4764 -1.5477 C 0 0 0.6113 0.0580 -0.1241 C 0 0 2 0 0 0 1.9884 0.0008 0.5402 C 0 0 2.5564 1.4165 0.6592 C 0 0 2.9291 -0.8565 -0.3089 C 0 0 -0.3878 1.1119 0.3973 C 0 0 -1.7379 0.6522 -0.1620 C 0 0 -2.6410 1.3231 -0.6010 O 0 0 -1.3054 -0.7545 2.1033 H 0 0 -3.0092 -1.0214 1.6626 H 0 0 -1.8364 -2.3538 1.5303 H 0 0 -0.2121 0.0804 -2.2189 H 0 0 1.3089 -0.9419 -2.0163 H 0 0 1.8945 -0.4377 1.5337 H 0 0 2.6502 1.8550 -0.3343 H 0 0 1.8862 2.0272 1.2641 H 0 0 3.5374 1.3758 1.1325 H 0 0 2.5244 -1.8650 -0.3936 H 0 0 3.0229 -0.4180 -1.3024 H 0 0 3.9101 -0.8972 0.1644 H 0 0 -0.3921 1.1263 1.4872 H 0 0 -0.1415 2.0980 0.0034 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 7 1 0 4 6 1 0 6 7 1 0 6 17 1 0 6 18 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 8 19 1 0 9 20 1 0 9 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 10 25 1 0 11 12 1 0 11 26 1 0 11 27 1 0 12 13 2 0 M END > Phyto_00921 > (-)-a-Thujone $$$$ Phyto_00922 SciTegic07211614013D 25 25 0 0 0 0 999 V2000 3.6589 0.4162 -0.0046 C 0 0 2.1572 0.2896 -0.0006 C 0 0 1.5702 -0.9604 0.0202 C 0 0 0.1875 -1.0763 0.0234 C 0 0 -0.6018 0.0643 0.0057 C 0 0 -0.0096 1.3124 -0.0151 C 0 0 1.3682 1.4252 -0.0182 C 0 0 -2.1038 -0.0579 0.0086 C 0 0 -2.6698 0.6400 1.2470 C 0 0 -2.6714 0.5991 -1.2512 C 0 0 -0.3925 -2.3051 0.0443 O 0 0 4.0196 0.4302 -1.0331 H 0 0 3.9469 1.3417 0.4941 H 0 0 4.0964 -0.4318 0.5223 H 0 0 2.1868 -1.8470 0.0336 H 0 0 -0.6237 2.2007 -0.0334 H 0 0 1.8291 2.4017 -0.0348 H 0 0 -2.3826 -1.1115 0.0260 H 0 0 -2.3910 1.6936 1.2295 H 0 0 -3.7563 0.5516 1.2491 H 0 0 -2.2655 0.1719 2.1445 H 0 0 -2.3926 1.6527 -1.2686 H 0 0 -2.2681 0.1019 -2.1334 H 0 0 -3.7578 0.5107 -1.2491 H 0 0 -0.5615 -2.6753 -0.8329 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 6 16 1 0 7 17 1 0 8 9 1 0 8 10 1 0 8 18 1 0 9 19 1 0 9 20 1 0 9 21 1 0 10 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 M END > Phyto_00922 > Thymol $$$$ Phyto_00923 SciTegic07211614013D 69 73 0 0 0 0 999 V2000 5.4333 -0.4527 0.6164 C 0 0 6.5854 0.2995 0.5773 C 0 0 7.7908 -0.2892 0.2121 C 0 0 7.8405 -1.6408 -0.1099 C 0 0 6.6950 -2.4031 -0.0689 C 0 0 5.4787 -1.8153 0.2983 C 0 0 4.2528 -2.6243 0.3438 C 0 0 3.0803 -2.0547 0.6984 C 0 0 1.8975 -2.8353 0.7423 C 0 0 1.9385 -4.0180 0.4607 O 0 0 0.7264 -2.2663 1.0965 O 0 0 -0.4251 -3.1121 1.1194 C 0 0 -1.6489 -2.2962 1.5408 C 0 0 2 0 0 0 -1.4495 -1.8083 2.4949 H 0 0 -2.8570 -3.2254 1.6849 C 0 0 2 0 0 0 -3.0320 -3.7442 0.7424 H 0 0 -4.0908 -2.3934 2.0480 C 0 0 1 0 0 0 -3.9373 -1.9138 3.0147 H 0 0 -4.3055 -1.3231 0.9734 C 0 0 2 0 0 0 -4.5109 -1.8035 0.0168 H 0 0 -3.0415 -0.4674 0.8567 C 0 0 1 0 0 0 -2.8605 0.0445 1.8019 H 0 0 -1.9266 -1.3065 0.5481 O 0 0 -3.2136 0.4978 -0.1829 O 0 0 -2.2699 1.4733 -0.2828 C 0 0 -1.4616 1.5372 -1.3778 C 0 0 -0.5156 2.4811 -1.5214 O 0 0 -0.2994 3.4335 -0.5901 C 0 0 0.6862 4.3914 -0.7717 C 0 0 0.8969 5.3625 0.1949 C 0 0 0.1266 5.3895 1.3524 C 0 0 -0.8614 4.4431 1.5516 C 0 0 -1.0797 3.4585 0.5794 C 0 0 -2.1237 2.4354 0.7499 C 0 0 -2.8334 2.4129 1.7428 O 0 0 -1.6138 4.4677 2.6808 O 0 0 1.8647 6.2963 0.0097 O 0 0 -1.6307 0.5335 -2.4446 C 0 0 -0.5149 -0.1206 -2.9749 C 0 0 -0.6781 -1.0614 -3.9677 C 0 0 -1.9483 -1.3523 -4.4502 C 0 0 -3.0598 -0.7008 -3.9297 C 0 0 -2.9067 0.2373 -2.9327 C 0 0 -2.1040 -2.2763 -5.4329 O 0 0 -5.4110 -0.4946 1.3388 O 0 0 -5.2381 -3.2428 2.1126 O 0 0 -2.6044 -4.1805 2.7174 O 0 0 8.9231 0.4580 0.1701 O 0 0 4.4966 0.0066 0.8959 H 0 0 6.5522 1.3499 0.8262 H 0 0 8.7793 -2.0934 -0.3930 H 0 0 6.7346 -3.4528 -0.3199 H 0 0 4.2892 -3.6744 0.0938 H 0 0 3.0439 -1.0046 0.9485 H 0 0 -0.2664 -3.9227 1.8306 H 0 0 -0.5903 -3.5279 0.1255 H 0 0 1.2908 4.3806 -1.6666 H 0 0 0.3009 6.1514 2.0977 H 0 0 -1.2466 3.9487 3.4095 H 0 0 2.7299 6.0404 0.3575 H 0 0 0.4732 0.1083 -2.6039 H 0 0 0.1830 -1.5705 -4.3750 H 0 0 -4.0453 -0.9305 -4.3071 H 0 0 -3.7712 0.7429 -2.5284 H 0 0 -2.0630 -1.9103 -6.3270 H 0 0 -5.6044 0.2067 0.7017 H 0 0 -6.0584 -2.7800 2.3318 H 0 0 -3.3318 -4.7999 2.8668 H 0 0 9.0907 0.8703 -0.6885 H 0 0 1 6 1 0 1 2 2 0 1 49 1 0 2 3 1 0 2 50 1 0 3 4 2 0 3 48 1 0 4 5 1 0 4 51 1 0 5 6 2 0 5 52 1 0 6 7 1 0 7 8 2 0 7 53 1 0 8 9 1 0 8 54 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 55 1 0 12 56 1 0 13 14 1 0 13 23 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 47 1 0 17 18 1 0 17 19 1 0 17 46 1 0 19 20 1 0 19 21 1 0 19 45 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 25 34 1 0 25 26 2 0 26 27 1 0 26 38 1 0 27 28 1 0 28 33 1 0 28 29 2 0 29 30 1 0 29 57 1 0 30 31 2 0 30 37 1 0 31 32 1 0 31 58 1 0 32 33 2 0 32 36 1 0 33 34 1 0 34 35 2 0 36 59 1 0 37 60 1 0 38 43 1 0 38 39 2 0 39 40 1 0 39 61 1 0 40 41 2 0 40 62 1 0 41 42 1 0 41 44 1 0 42 43 2 0 42 63 1 0 43 64 1 0 44 65 1 0 45 66 1 0 46 67 1 0 47 68 1 0 48 69 1 0 M END > Phyto_00923 > Tiliroside $$$$ Phyto_00924 SciTegic07211614013D 116123 0 0 0 0 999 V2000 -8.0064 -2.2881 0.2124 C 0 0 -7.1105 -1.0617 0.3970 C 0 0 1 0 0 0 -6.6717 -1.0559 1.3948 H 0 0 -6.0133 -1.0314 -0.6730 C 0 0 1 0 0 0 -6.0019 -1.9208 -1.3031 H 0 0 -6.2890 0.2660 -1.4477 C 0 0 1 0 0 0 -6.8832 0.0983 -2.3459 H 0 0 -6.9590 1.1092 -0.4951 O 0 0 -7.9045 0.2256 0.1518 C 0 0 2 0 0 0 -8.3767 0.8228 1.4762 C 0 0 -9.1861 2.0920 1.1910 C 0 0 -10.3417 1.7348 0.2520 C 0 0 2 0 0 0 -10.9125 2.6334 0.0181 H 0 0 -11.2538 0.7102 0.9297 C 0 0 -9.7728 1.1395 -1.0382 C 0 0 -9.0022 -0.0230 -0.7237 O 0 0 -4.9210 0.8757 -1.7587 C 0 0 -3.8990 -0.1034 -1.1729 C 0 0 2 0 0 0 -3.6576 -0.8696 -1.9096 H 0 0 -4.6676 -0.7243 -0.0015 C 0 0 1 0 0 0 -4.8479 0.2915 1.1283 C 0 0 -3.8715 -1.9412 0.4719 C 0 0 -2.5312 -1.4338 1.0096 C 0 0 -1.7675 -0.6514 -0.0626 C 0 0 1 0 0 0 -1.5184 -1.3272 -0.8807 H 0 0 -2.6108 0.5005 -0.6134 C 0 0 1 0 0 0 -2.8488 1.2008 0.1872 H 0 0 -1.8285 1.2176 -1.7151 C 0 0 -0.5276 1.7765 -1.1352 C 0 0 0.3150 0.6301 -0.5720 C 0 0 1 0 0 0 1.2395 1.0289 -0.1546 H 0 0 -0.4717 -0.0899 0.5251 C 0 0 1 0 0 0 -0.8049 0.8970 1.6457 C 0 0 0.3726 -1.2353 1.0878 C 0 0 0.7018 -2.2237 -0.0327 C 0 0 1.4859 -1.5052 -1.1326 C 0 0 2 0 0 0 1.7187 -2.2090 -1.9317 H 0 0 2.7001 -0.9836 -0.5888 O 0 0 3.8344 -1.8311 -0.7811 C 0 0 1 0 0 0 3.9292 -2.0774 -1.8387 H 0 0 5.0984 -1.1070 -0.3103 C 0 0 2 0 0 0 4.9878 -0.8245 0.7366 H 0 0 5.3019 0.0650 -1.1022 O 0 0 5.8420 1.1707 -0.3758 C 0 0 1 0 0 0 6.7558 0.8610 0.1313 H 0 0 6.1581 2.3128 -1.3451 C 0 0 2 0 0 0 5.2529 2.5958 -1.8822 H 0 0 7.1542 1.8865 -2.2768 O 0 0 6.6797 3.5153 -0.5523 C 0 0 1 0 0 0 7.6123 3.2488 -0.0550 H 0 0 6.9078 4.6111 -1.4407 O 0 0 5.6359 3.9139 0.4956 C 0 0 2 0 0 0 4.7200 4.2291 -0.0042 H 0 0 6.1411 4.9892 1.2896 O 0 0 5.3403 2.7098 1.3937 C 0 0 1 0 0 0 6.2474 2.4203 1.9241 H 0 0 4.2545 3.0823 2.4053 C 0 0 4.0633 2.0002 3.3189 O 0 0 4.8887 1.6176 0.5905 O 0 0 6.3010 -2.0434 -0.4635 C 0 0 1 0 0 0 6.4419 -2.2865 -1.5167 H 0 0 7.4741 -1.4012 0.0400 O 0 0 6.0379 -3.3280 0.3282 C 0 0 1 0 0 0 6.8644 -4.0230 0.1799 H 0 0 5.9177 -3.0165 1.7177 O 0 0 4.7376 -3.9663 -0.1673 C 0 0 1 0 0 0 4.8442 -4.2406 -1.2168 H 0 0 4.4365 -5.2182 0.6592 C 0 0 3.2881 -5.8782 0.1229 O 0 0 3.6656 -3.0321 -0.0254 O 0 0 0.6439 -0.3575 -1.6934 C 0 0 -7.4051 -3.1933 0.2966 H 0 0 -8.7793 -2.2925 0.9810 H 0 0 -8.4732 -2.2522 -0.7720 H 0 0 -9.0033 0.1004 1.9993 H 0 0 -7.5130 1.0717 2.0927 H 0 0 -8.5457 2.8357 0.7169 H 0 0 -9.5829 2.4920 2.1241 H 0 0 -10.6806 -0.1864 1.1658 H 0 0 -11.6582 1.1352 1.8483 H 0 0 -12.0722 0.4517 0.2577 H 0 0 -9.1365 1.8759 -1.5290 H 0 0 -10.5912 0.8644 -1.7036 H 0 0 -4.8252 1.8516 -1.2828 H 0 0 -4.7835 0.9657 -2.8362 H 0 0 -5.3839 1.1626 0.7516 H 0 0 -5.4179 -0.1635 1.9384 H 0 0 -3.8704 0.5989 1.4999 H 0 0 -4.4170 -2.4564 1.2625 H 0 0 -3.7003 -2.6201 -0.3634 H 0 0 -1.9277 -2.2830 1.3301 H 0 0 -2.7149 -0.7826 1.8642 H 0 0 -1.5970 0.5130 -2.5139 H 0 0 -2.4291 2.0349 -2.1142 H 0 0 0.0307 2.2860 -1.9205 H 0 0 -0.7593 2.4824 -0.3376 H 0 0 0.1189 1.2821 2.0774 H 0 0 -1.3887 1.7235 1.2404 H 0 0 -1.3825 0.3886 2.4178 H 0 0 -0.1857 -1.7472 1.8716 H 0 0 1.2977 -0.8350 1.5028 H 0 0 -0.2233 -2.6234 -0.4480 H 0 0 1.3029 -3.0400 0.3679 H 0 0 6.8925 1.1240 -2.8108 H 0 0 7.5592 4.4283 -2.1315 H 0 0 6.3504 5.7867 0.7843 H 0 0 4.5602 3.9723 2.9553 H 0 0 3.3212 3.2829 1.8793 H 0 0 3.3364 2.1354 3.9421 H 0 0 8.2754 -1.9385 -0.0257 H 0 0 5.7500 -3.7851 2.2800 H 0 0 5.2926 -5.8920 0.6231 H 0 0 4.2419 -4.9330 1.6930 H 0 0 3.0386 -6.6822 0.5986 H 0 0 1.2035 0.1549 -2.4760 H 0 0 -0.2814 -0.7556 -2.1098 H 0 0 1 2 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 3 1 0 2 9 1 0 2 4 1 0 4 5 1 0 4 20 1 0 4 6 1 0 6 7 1 0 6 8 1 0 6 17 1 0 8 9 1 0 9 16 1 0 9 10 1 0 10 11 1 0 10 75 1 0 10 76 1 0 11 12 1 0 11 77 1 0 11 78 1 0 12 13 1 0 12 14 1 0 12 15 1 0 14 79 1 0 14 80 1 0 14 81 1 0 15 16 1 0 15 82 1 0 15 83 1 0 17 18 1 0 17 84 1 0 17 85 1 0 18 19 1 0 18 26 1 0 18 20 1 0 20 21 1 0 20 22 1 0 21 86 1 0 21 87 1 0 21 88 1 0 22 23 1 0 22 89 1 0 22 90 1 0 23 24 1 0 23 91 1 0 23 92 1 0 24 25 1 0 24 32 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 93 1 0 28 94 1 0 29 30 1 0 29 95 1 0 29 96 1 0 30 31 1 0 30 71 1 0 30 32 1 0 32 33 1 0 32 34 1 0 33 97 1 0 33 98 1 0 33 99 1 0 34 35 1 0 34100 1 0 34101 1 0 35 36 1 0 35102 1 0 35103 1 0 36 37 1 0 36 38 1 0 36 71 1 0 38 39 1 0 39 40 1 0 39 70 1 0 39 41 1 0 41 42 1 0 41 43 1 0 41 60 1 0 43 44 1 0 44 45 1 0 44 59 1 0 44 46 1 0 46 47 1 0 46 48 1 0 46 49 1 0 48104 1 0 49 50 1 0 49 51 1 0 49 52 1 0 51105 1 0 52 53 1 0 52 54 1 0 52 55 1 0 54106 1 0 55 56 1 0 55 57 1 0 55 59 1 0 57 58 1 0 57107 1 0 57108 1 0 58109 1 0 60 61 1 0 60 62 1 0 60 63 1 0 62110 1 0 63 64 1 0 63 65 1 0 63 66 1 0 65111 1 0 66 67 1 0 66 68 1 0 66 70 1 0 68 69 1 0 68112 1 0 68113 1 0 69114 1 0 71115 1 0 71116 1 0 M END > Phyto_00924 > Timosaponin A-III $$$$ Phyto_00925 SciTegic07211614013D 42 43 0 0 0 0 999 V2000 4.7699 -0.4943 -1.6695 C 0 0 4.0007 -0.4957 -0.3470 C 0 0 4.6086 0.5430 0.5978 C 0 0 2.5337 -0.1493 -0.6098 C 0 0 1 0 0 0 2.0766 -0.9359 -1.2101 H 0 0 1.7916 -0.0283 0.7227 C 0 0 0.3234 0.1896 0.4620 C 0 0 -0.1922 1.4812 0.4395 C 0 0 -1.5420 1.6982 0.2077 C 0 0 -2.3905 0.6252 -0.0115 C 0 0 -1.8742 -0.6840 0.0033 C 0 0 -0.5041 -0.8935 0.2402 C 0 0 0.0009 -2.1529 0.2563 O 0 0 -0.0366 -2.8510 1.5027 C 0 0 -2.7461 -1.7797 -0.2214 C 0 0 -4.0631 -1.5336 -0.4461 C 0 0 -4.5382 -0.2071 -0.4523 C 0 0 -5.7206 0.0053 -0.6545 O 0 0 -3.7074 0.8277 -0.2383 O 0 0 0.6321 2.5384 0.6529 O 0 0 0.0403 3.8387 0.6239 C 0 0 2.4561 1.0924 -1.3128 O 0 0 4.0845 -1.7907 0.2514 O 0 0 4.7060 0.4935 -2.1259 H 0 0 5.8150 -0.7411 -1.4822 H 0 0 4.3368 -1.2343 -2.3425 H 0 0 4.0605 0.5419 1.5400 H 0 0 5.6536 0.2962 0.7850 H 0 0 4.5446 1.5307 0.1413 H 0 0 2.1900 0.8162 1.2851 H 0 0 1.9265 -0.9441 1.2982 H 0 0 -1.9324 2.7051 0.1976 H 0 0 0.3344 -3.8662 1.3618 H 0 0 -1.0628 -2.8867 1.8684 H 0 0 0.5900 -2.3326 2.2285 H 0 0 -2.3698 -2.7920 -0.2138 H 0 0 -4.7447 -2.3532 -0.6198 H 0 0 -0.4102 4.0112 -0.3535 H 0 0 -0.7275 3.9057 1.3948 H 0 0 0.8071 4.5911 0.8085 H 0 0 2.8447 1.8389 -0.8366 H 0 0 4.9876 -2.0762 0.4463 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 4 1 0 2 23 1 0 3 27 1 0 3 28 1 0 3 29 1 0 4 5 1 0 4 6 1 0 4 22 1 0 6 7 1 0 6 30 1 0 6 31 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 32 1 0 10 19 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 33 1 0 14 34 1 0 14 35 1 0 15 16 2 0 15 36 1 0 16 17 1 0 16 37 1 0 17 18 2 0 17 19 1 0 20 21 1 0 21 38 1 0 21 39 1 0 21 40 1 0 22 41 1 0 23 42 1 0 M END > Phyto_00925 > Toddalolactone $$$$ Phyto_00926 SciTegic07211614013D 75 80 0 0 0 0 999 V2000 7.9244 -1.3795 0.1251 C 0 0 6.7804 -0.3651 0.1815 C 0 0 1 0 0 0 7.1905 0.6411 0.2678 H 0 0 5.9432 -0.4678 -1.0960 C 0 0 4.7934 0.5409 -1.0153 C 0 0 3.9731 0.2657 0.2433 C 0 0 1 0 0 0 2.7873 1.2521 0.3614 C 0 0 2 0 0 0 2.2907 1.1921 1.3298 H 0 0 1.8857 0.7170 -0.7594 C 0 0 1 0 0 0 2.0462 1.2178 -1.7142 H 0 0 2.2243 -0.7788 -0.8019 C 0 0 1 0 0 0 2.5143 -1.0923 -1.8047 H 0 0 3.2873 -0.9914 0.1396 O 0 0 0.9590 -1.5222 -0.3450 C 0 0 -0.1454 -0.5518 -0.7852 C 0 0 2 0 0 0 -0.2509 -0.5531 -1.8700 H 0 0 0.4281 0.7814 -0.2919 C 0 0 2 0 0 0 -0.4285 1.8993 -0.8888 C 0 0 -1.8367 1.7559 -0.3066 C 0 0 -2.4227 0.3751 -0.6163 C 0 0 1 0 0 0 -2.5362 0.2746 -1.6957 H 0 0 -1.5043 -0.7394 -0.1100 C 0 0 1 0 0 0 -1.3949 -0.6661 0.9720 H 0 0 -2.1040 -2.0971 -0.4807 C 0 0 -3.4805 -2.2413 0.1713 C 0 0 -4.4000 -1.1234 -0.3250 C 0 0 2 0 0 0 -4.5059 -1.1941 -1.4076 H 0 0 -3.7969 0.2348 0.0399 C 0 0 2 0 0 0 -4.7169 1.3509 -0.4577 C 0 0 -6.0916 1.2100 0.1984 C 0 0 -6.6946 -0.1481 -0.1664 C 0 0 1 0 0 0 -6.8000 -0.2200 -1.2489 H 0 0 -5.7743 -1.2646 0.3317 C 0 0 -7.9784 -0.2796 0.4473 O 0 0 -3.6488 0.3344 1.5595 C 0 0 0.3658 0.8406 1.2356 C 0 0 3.2488 2.6807 0.0662 C 0 0 4.7994 0.3170 1.4513 N 0 0 5.8947 -0.6612 1.3935 C 0 0 7.5140 -2.3855 0.0378 H 0 0 8.5551 -1.1683 -0.7384 H 0 0 8.5191 -1.3075 1.0357 H 0 0 6.5671 -0.2425 -1.9610 H 0 0 5.5392 -1.4760 -1.1882 H 0 0 4.1571 0.4391 -1.8945 H 0 0 5.1981 1.5521 -0.9727 H 0 0 0.9581 -1.6489 0.7376 H 0 0 0.8572 -2.4833 -0.8490 H 0 0 -0.4638 1.8004 -1.9737 H 0 0 -0.0125 2.8698 -0.6184 H 0 0 -1.7921 1.8910 0.7741 H 0 0 -2.4808 2.5231 -0.7362 H 0 0 -2.2058 -2.1660 -1.5637 H 0 0 -1.4488 -2.8928 -0.1262 H 0 0 -3.9084 -3.2081 -0.0936 H 0 0 -3.3782 -2.1738 1.2544 H 0 0 -4.8219 1.2792 -1.5403 H 0 0 -4.2877 2.3186 -0.1976 H 0 0 -6.7468 2.0055 -0.1566 H 0 0 -5.9866 1.2819 1.2809 H 0 0 -6.2035 -2.2323 0.0720 H 0 0 -5.6688 -1.1927 1.4142 H 0 0 -8.6146 0.3966 0.1771 H 0 0 -3.2188 1.3014 1.8200 H 0 0 -4.6283 0.2344 2.0273 H 0 0 -2.9940 -0.4618 1.9137 H 0 0 -0.6660 0.7114 1.5624 H 0 0 0.9822 0.0456 1.6555 H 0 0 0.7368 1.8069 1.5773 H 0 0 2.3796 3.3325 -0.0216 H 0 0 3.8857 3.0318 0.8781 H 0 0 3.8100 2.6955 -0.8682 H 0 0 5.1544 1.2485 1.6073 H 0 0 6.4903 -0.5939 2.3039 H 0 0 5.4805 -1.6655 1.3039 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 2 39 1 0 2 4 1 0 4 5 1 0 4 43 1 0 4 44 1 0 5 6 1 0 5 45 1 0 5 46 1 0 6 13 1 0 6 7 1 0 6 38 1 0 7 8 1 0 7 9 1 0 7 37 1 0 9 10 1 0 9 17 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 14 47 1 0 14 48 1 0 15 16 1 0 15 22 1 0 15 17 1 0 17 18 1 0 17 36 1 0 18 19 1 0 18 49 1 0 18 50 1 0 19 20 1 0 19 51 1 0 19 52 1 0 20 21 1 0 20 28 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 53 1 0 24 54 1 0 25 26 1 0 25 55 1 0 25 56 1 0 26 27 1 0 26 33 1 0 26 28 1 0 28 29 1 0 28 35 1 0 29 30 1 0 29 57 1 0 29 58 1 0 30 31 1 0 30 59 1 0 30 60 1 0 31 32 1 0 31 33 1 0 31 34 1 0 33 61 1 0 33 62 1 0 34 63 1 0 35 64 1 0 35 65 1 0 35 66 1 0 36 67 1 0 36 68 1 0 36 69 1 0 37 70 1 0 37 71 1 0 37 72 1 0 38 39 1 0 38 73 1 0 39 74 1 0 39 75 1 0 M END > Phyto_00926 > Tomatidine $$$$ Phyto_00927 SciTegic07211614013D 93 92 0 0 0 0 999 V2000 18.8197 -0.4201 -0.0046 C 0 0 17.5701 0.4626 0.0051 C 0 0 16.3213 -0.4212 -0.0046 C 0 0 15.0716 0.4615 0.0051 C 0 0 13.8228 -0.4223 -0.0046 C 0 0 12.5732 0.4605 0.0050 C 0 0 11.3243 -0.4234 -0.0046 C 0 0 10.0747 0.4594 0.0050 C 0 0 8.8258 -0.4245 -0.0046 C 0 0 7.5762 0.4583 0.0050 C 0 0 6.3274 -0.4256 -0.0047 C 0 0 5.0777 0.4572 0.0050 C 0 0 3.8289 -0.4267 -0.0047 C 0 0 2.5792 0.4561 0.0050 C 0 0 1.3304 -0.4278 -0.0047 C 0 0 0.0808 0.4550 0.0050 C 0 0 -1.1681 -0.4289 -0.0047 C 0 0 -2.4177 0.4539 0.0050 C 0 0 -3.6666 -0.4300 -0.0047 C 0 0 -4.9162 0.4528 0.0050 C 0 0 -6.1650 -0.4311 -0.0047 C 0 0 -7.4147 0.4517 0.0049 C 0 0 -8.6635 -0.4322 -0.0047 C 0 0 -9.9131 0.4506 0.0049 C 0 0 -11.1620 -0.4332 -0.0047 C 0 0 -12.4116 0.4495 0.0049 C 0 0 -13.6605 -0.4343 -0.0048 C 0 0 -14.9101 0.4484 0.0049 C 0 0 -16.1590 -0.4354 -0.0048 C 0 0 -17.4086 0.4473 0.0049 C 0 0 -18.5750 -0.3782 -0.0041 O 0 0 19.7095 0.2096 0.0023 H 0 0 18.8200 -1.0591 0.8784 H 0 0 18.8200 -1.0396 -0.9014 H 0 0 17.5698 1.1017 -0.8780 H 0 0 17.5698 1.0822 0.9019 H 0 0 16.3215 -1.0602 0.8784 H 0 0 16.3215 -1.0407 -0.9014 H 0 0 15.0714 1.1006 -0.8780 H 0 0 15.0714 1.0811 0.9019 H 0 0 13.8231 -1.0613 0.8784 H 0 0 13.8231 -1.0418 -0.9014 H 0 0 12.5729 1.0995 -0.8780 H 0 0 12.5729 1.0800 0.9019 H 0 0 11.3246 -1.0624 0.8784 H 0 0 11.3246 -1.0429 -0.9015 H 0 0 10.0744 1.0984 -0.8780 H 0 0 10.0744 1.0789 0.9019 H 0 0 8.8261 -1.0635 0.8784 H 0 0 8.8261 -1.0440 -0.9015 H 0 0 7.5759 1.0973 -0.8780 H 0 0 7.5759 1.0778 0.9018 H 0 0 6.3276 -1.0646 0.8784 H 0 0 6.3276 -1.0451 -0.9015 H 0 0 5.0775 1.0962 -0.8780 H 0 0 5.0775 1.0767 0.9018 H 0 0 3.8291 -1.0657 0.8784 H 0 0 3.8291 -1.0462 -0.9015 H 0 0 2.5790 1.0951 -0.8780 H 0 0 2.5790 1.0756 0.9018 H 0 0 1.3307 -1.0668 0.8783 H 0 0 1.3307 -1.0473 -0.9015 H 0 0 0.0805 1.0940 -0.8781 H 0 0 0.0805 1.0745 0.9018 H 0 0 -1.1678 -1.0679 0.8783 H 0 0 -1.1678 -1.0484 -0.9015 H 0 0 -2.4180 1.0929 -0.8781 H 0 0 -2.4180 1.0734 0.9018 H 0 0 -3.6663 -1.0690 0.8783 H 0 0 -3.6663 -1.0495 -0.9015 H 0 0 -4.9165 1.0918 -0.8781 H 0 0 -4.9165 1.0723 0.9018 H 0 0 -6.1648 -1.0701 0.8783 H 0 0 -6.1648 -1.0506 -0.9015 H 0 0 -7.4149 1.0907 -0.8781 H 0 0 -7.4149 1.0712 0.9018 H 0 0 -8.6632 -1.0712 0.8783 H 0 0 -8.6632 -1.0517 -0.9016 H 0 0 -9.9134 1.0896 -0.8781 H 0 0 -9.9134 1.0701 0.9018 H 0 0 -11.1617 -1.0723 0.8783 H 0 0 -11.1617 -1.0528 -0.9016 H 0 0 -12.4119 1.0885 -0.8781 H 0 0 -12.4119 1.0690 0.9017 H 0 0 -13.6602 -1.0734 0.8783 H 0 0 -13.6602 -1.0539 -0.9016 H 0 0 -14.9104 1.0874 -0.8781 H 0 0 -14.9104 1.0679 0.9017 H 0 0 -16.1587 -1.0745 0.8783 H 0 0 -16.1587 -1.0550 -0.9016 H 0 0 -17.4089 1.0863 -0.8781 H 0 0 -17.4089 1.0668 0.9017 H 0 0 -19.4064 0.1156 0.0013 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 2 35 1 0 2 36 1 0 3 4 1 0 3 37 1 0 3 38 1 0 4 5 1 0 4 39 1 0 4 40 1 0 5 6 1 0 5 41 1 0 5 42 1 0 6 7 1 0 6 43 1 0 6 44 1 0 7 8 1 0 7 45 1 0 7 46 1 0 8 9 1 0 8 47 1 0 8 48 1 0 9 10 1 0 9 49 1 0 9 50 1 0 10 11 1 0 10 51 1 0 10 52 1 0 11 12 1 0 11 53 1 0 11 54 1 0 12 13 1 0 12 55 1 0 12 56 1 0 13 14 1 0 13 57 1 0 13 58 1 0 14 15 1 0 14 59 1 0 14 60 1 0 15 16 1 0 15 61 1 0 15 62 1 0 16 17 1 0 16 63 1 0 16 64 1 0 17 18 1 0 17 65 1 0 17 66 1 0 18 19 1 0 18 67 1 0 18 68 1 0 19 20 1 0 19 69 1 0 19 70 1 0 20 21 1 0 20 71 1 0 20 72 1 0 21 22 1 0 21 73 1 0 21 74 1 0 22 23 1 0 22 75 1 0 22 76 1 0 23 24 1 0 23 77 1 0 23 78 1 0 24 25 1 0 24 79 1 0 24 80 1 0 25 26 1 0 25 81 1 0 25 82 1 0 26 27 1 0 26 83 1 0 26 84 1 0 27 28 1 0 27 85 1 0 27 86 1 0 28 29 1 0 28 87 1 0 28 88 1 0 29 30 1 0 29 89 1 0 29 90 1 0 30 31 1 0 30 91 1 0 30 92 1 0 31 93 1 0 M END > Phyto_00927 > Triacontanol $$$$ Phyto_00928 SciTegic07211614013D 79 82 0 0 0 0 999 V2000 2.0674 2.7252 -0.5359 O 0 0 2.7128 1.9714 0.1678 C 0 0 4.0752 1.7161 -0.1298 C 0 0 4.6568 2.3099 -1.1949 C 0 0 6.0690 2.0452 -1.5034 C 0 0 6.6721 2.6550 -2.6098 C 0 0 8.0011 2.4072 -2.8908 C 0 0 8.5920 3.0024 -3.9613 O 0 0 8.7360 1.5422 -2.0807 C 0 0 10.0414 1.2954 -2.3630 O 0 0 8.1370 0.9320 -0.9865 C 0 0 6.8135 1.1782 -0.6951 C 0 0 2.1319 1.3783 1.2315 O 0 0 0.7562 1.6811 1.4721 C 0 0 1 0 0 0 0.2609 1.8973 0.5255 H 0 0 0.0794 0.4823 2.1397 C 0 0 2 0 0 0 0.5747 0.2661 3.0863 H 0 0 0.1735 -0.6566 1.2818 O 0 0 0.2228 -1.8677 1.8746 C 0 0 0.3166 -3.0407 1.0839 C 0 0 0.3659 -4.2533 1.6775 C 0 0 0.4631 -5.4692 0.8579 C 0 0 0.5138 -6.7268 1.4708 C 0 0 0.6047 -7.8656 0.6953 C 0 0 0.6547 -9.0889 1.2872 O 0 0 0.6400 -7.7620 -0.6950 C 0 0 0.7233 -8.8841 -1.4556 O 0 0 0.5955 -6.5146 -1.3037 C 0 0 0.5048 -5.3734 -0.5380 C 0 0 0.1867 -1.9531 3.0876 O 0 0 -1.3935 0.8065 2.3973 C 0 0 2 0 0 0 -1.8757 -0.0475 2.8729 H 0 0 -2.0429 1.0899 1.1563 O 0 0 -3.3558 0.7906 1.0696 C 0 0 -4.0630 1.0455 -0.1325 C 0 0 -5.3775 0.7458 -0.2194 C 0 0 -6.1106 1.0099 -1.4653 C 0 0 -7.4712 0.6949 -1.5595 C 0 0 -8.1561 0.9513 -2.7308 C 0 0 -9.4794 0.6521 -2.8239 O 0 0 -7.4898 1.5115 -3.8202 C 0 0 -8.1643 1.7569 -4.9732 O 0 0 -6.1385 1.8186 -3.7299 C 0 0 -5.4489 1.5720 -2.5633 C 0 0 -3.9325 0.3020 2.0227 O 0 0 -1.4943 2.0259 3.3158 C 0 0 -0.8175 3.2247 2.6482 C 0 0 1 0 0 0 -1.4669 3.5081 1.4072 O 0 0 -0.9167 4.4257 3.5529 C 0 0 -2.0158 5.1959 3.5278 O 0 0 -0.0070 4.6955 4.3009 O 0 0 0.6555 2.9005 2.3906 C 0 0 4.6482 1.0468 0.4949 H 0 0 4.0838 2.9791 -1.8196 H 0 0 6.1006 3.3209 -3.2393 H 0 0 8.5242 2.4941 -4.7811 H 0 0 10.1805 0.5435 -2.9550 H 0 0 8.7104 0.2628 -0.3622 H 0 0 6.3503 0.7022 0.1566 H 0 0 0.3486 -2.9649 0.0071 H 0 0 0.3338 -4.3291 2.7544 H 0 0 0.4824 -6.8060 2.5474 H 0 0 -0.2123 -9.4930 1.4289 H 0 0 1.6292 -9.1633 -1.6467 H 0 0 0.6276 -6.4395 -2.3806 H 0 0 0.4655 -4.4049 -1.0143 H 0 0 -3.5510 1.4792 -0.9787 H 0 0 -5.8895 0.3120 0.6269 H 0 0 -7.9851 0.2566 -0.7167 H 0 0 -9.6588 -0.2432 -3.1423 H 0 0 -8.1563 1.0192 -5.5983 H 0 0 -5.6270 2.2524 -4.5764 H 0 0 -4.3981 1.8120 -2.4959 H 0 0 -0.9990 1.8097 4.2624 H 0 0 -2.5436 2.2568 3.4993 H 0 0 -2.4057 3.7227 1.4946 H 0 0 -2.0335 5.9553 4.1262 H 0 0 1.1508 2.6843 3.3372 H 0 0 1.1376 3.7545 1.9150 H 0 0 1 2 2 0 2 3 1 0 2 13 1 0 3 4 2 0 3 53 1 0 4 5 1 0 4 54 1 0 5 12 1 0 5 6 2 0 6 7 1 0 6 55 1 0 7 8 1 0 7 9 2 0 8 56 1 0 9 10 1 0 9 11 1 0 10 57 1 0 11 12 2 0 11 58 1 0 12 59 1 0 13 14 1 0 14 15 1 0 14 52 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 31 1 0 18 19 1 0 19 20 1 0 19 30 2 0 20 21 2 0 20 60 1 0 21 22 1 0 21 61 1 0 22 29 1 0 22 23 2 0 23 24 1 0 23 62 1 0 24 25 1 0 24 26 2 0 25 63 1 0 26 27 1 0 26 28 1 0 27 64 1 0 28 29 2 0 28 65 1 0 29 66 1 0 31 32 1 0 31 33 1 0 31 46 1 0 33 34 1 0 34 35 1 0 34 45 2 0 35 36 2 0 35 67 1 0 36 37 1 0 36 68 1 0 37 44 1 0 37 38 2 0 38 39 1 0 38 69 1 0 39 40 1 0 39 41 2 0 40 70 1 0 41 42 1 0 41 43 1 0 42 71 1 0 43 44 2 0 43 72 1 0 44 73 1 0 46 47 1 0 46 74 1 0 46 75 1 0 47 48 1 0 47 49 1 0 47 52 1 0 48 76 1 0 49 50 1 0 49 51 2 0 50 77 1 0 52 78 1 0 52 79 1 0 M END > Phyto_00928 > 3,4,5-Tricaffeoylquinic acid $$$$ Phyto_00929 SciTegic07211614013D 38 40 0 0 0 0 999 V2000 2.7880 -3.7544 0.0210 C 0 0 3.7396 -2.6883 0.0187 O 0 0 3.2467 -1.4208 0.0130 C 0 0 1.8802 -1.2112 0.0098 C 0 0 1.3745 0.0915 0.0040 C 0 0 2.2522 1.1789 -0.0044 C 0 0 3.6178 0.9633 0.0042 C 0 0 4.1188 -0.3356 0.0099 C 0 0 5.4620 -0.5446 0.0122 O 0 0 4.4726 2.0211 0.0012 O 0 0 3.8900 3.3259 -0.0047 C 0 0 -0.0830 0.3183 0.0007 C 0 0 -0.5459 1.5974 -0.0050 C 0 0 -1.9409 1.8345 -0.0083 C 0 0 -2.3913 2.9688 -0.0138 O 0 0 -2.8282 0.6590 -0.0052 C 0 0 -4.2213 0.7997 -0.0076 C 0 0 -5.0198 -0.3294 -0.0040 C 0 0 -4.4416 -1.5937 0.0077 C 0 0 -3.0627 -1.7403 0.0038 C 0 0 -2.2461 -0.6206 0.0007 C 0 0 -0.9020 -0.7455 0.0029 O 0 0 -5.2346 -2.6955 0.0172 O 0 0 -4.7837 2.0348 -0.0130 O 0 0 2.1612 -3.6799 0.9097 H 0 0 2.1643 -3.6867 -0.8703 H 0 0 3.3127 -4.7098 0.0256 H 0 0 1.2042 -2.0535 0.0115 H 0 0 1.8641 2.1867 -0.0138 H 0 0 5.8516 -0.6084 -0.8706 H 0 0 3.2739 3.4447 -0.8961 H 0 0 3.2714 3.4517 0.8839 H 0 0 4.6803 4.0767 -0.0066 H 0 0 0.1465 2.4262 -0.0066 H 0 0 -6.0951 -0.2288 -0.0058 H 0 0 -2.6249 -2.7275 0.0084 H 0 0 -5.4639 -3.0227 -0.8634 H 0 0 -4.9476 2.3961 0.8688 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 28 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 29 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 30 1 0 10 11 1 0 11 31 1 0 11 32 1 0 11 33 1 0 12 22 1 0 12 13 2 0 13 14 1 0 13 34 1 0 14 15 2 0 14 16 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 24 1 0 18 19 2 0 18 35 1 0 19 20 1 0 19 23 1 0 20 21 2 0 20 36 1 0 21 22 1 0 23 37 1 0 24 38 1 0 M END > Phyto_00929 > Tricin $$$$ Phyto_00930 SciTegic07211614013D 54 59 0 0 0 0 999 V2000 2.9330 1.9765 -0.9336 C 0 0 3.3098 0.5547 -1.3487 C 0 0 2 0 0 0 3.4196 0.4733 -2.4301 H 0 0 2.3011 -0.4725 -0.8061 C 0 0 2 0 0 0 2.2629 -1.3386 -1.4667 H 0 0 0.9261 0.0958 -0.6324 C 0 0 0.6241 1.4116 -0.9409 C 0 0 1.5955 2.2469 -1.3997 O 0 0 -0.6645 1.8964 -0.7746 C 0 0 -1.6608 1.0643 -0.2895 C 0 0 -1.3595 -0.2534 0.0260 C 0 0 -0.0777 -0.7316 -0.1454 C 0 0 -2.9248 1.5352 -0.1241 O 0 0 -3.8980 0.6182 0.3800 C 0 0 1 0 0 0 -3.5453 0.1943 1.3202 H 0 0 -5.2194 1.3544 0.6156 C 0 0 1 0 0 0 -5.5519 1.8130 -0.3156 H 0 0 -6.2736 0.3535 1.0983 C 0 0 2 0 0 0 -5.9647 -0.0687 2.0546 H 0 0 -6.4092 -0.7674 0.0632 C 0 0 1 0 0 0 -6.7669 -0.3519 -0.8789 H 0 0 -5.0419 -1.4217 -0.1511 C 0 0 2 0 0 0 -4.7044 -1.8726 0.7821 H 0 0 -4.1012 -0.4305 -0.5692 O 0 0 -5.1566 -2.5027 -1.2279 C 0 0 -3.9103 -3.1918 -1.3457 O 0 0 -7.3375 -1.7451 0.5369 O 0 0 -7.5290 1.0185 1.2527 O 0 0 -5.0317 2.3671 1.6062 O 0 0 2.8584 -0.8513 0.4653 O 0 0 4.2012 -0.6905 0.4194 C 0 0 5.1513 -1.2529 1.2823 C 0 0 6.4734 -0.9036 1.0116 C 0 0 6.8325 -0.0553 -0.0445 C 0 0 5.8879 0.5025 -0.9078 C 0 0 4.5758 0.1510 -0.6317 C 0 0 8.1788 0.0941 -0.0479 O 0 0 8.6185 -0.3520 1.2515 C 0 0 7.5981 -1.2840 1.6646 O 0 0 2.9622 2.0591 0.1529 H 0 0 3.6363 2.6835 -1.3736 H 0 0 -0.8916 2.9225 -1.0233 H 0 0 -2.1313 -0.9060 0.4065 H 0 0 0.1479 -1.7585 0.1015 H 0 0 -5.9382 -3.2101 -0.9507 H 0 0 -5.4074 -2.0396 -2.1822 H 0 0 -3.9100 -3.8928 -2.0117 H 0 0 -8.2255 -1.3983 0.6992 H 0 0 -7.5133 1.7452 1.8904 H 0 0 -4.3729 3.0335 1.3676 H 0 0 4.8795 -1.9079 2.0968 H 0 0 6.1575 1.1565 -1.7238 H 0 0 8.6732 0.4869 1.9452 H 0 0 9.5850 -0.8508 1.1797 H 0 0 1 8 1 0 1 2 1 0 1 40 1 0 1 41 1 0 2 3 1 0 2 36 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 30 1 0 6 12 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 9 42 1 0 10 11 1 0 10 13 1 0 11 12 2 0 11 43 1 0 12 44 1 0 13 14 1 0 14 15 1 0 14 24 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 29 1 0 18 19 1 0 18 20 1 0 18 28 1 0 20 21 1 0 20 22 1 0 20 27 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 25 45 1 0 25 46 1 0 26 47 1 0 27 48 1 0 28 49 1 0 29 50 1 0 30 31 1 0 31 36 1 0 31 32 2 0 32 33 1 0 32 51 1 0 33 39 1 0 33 34 2 0 34 35 1 0 34 37 1 0 35 36 2 0 35 52 1 0 37 38 1 0 38 39 1 0 38 53 1 0 38 54 1 0 M END > Phyto_00930 > Trifolirhizin $$$$ Phyto_00931 SciTegic07211614013D 69 72 0 0 0 0 999 V2000 6.6332 -1.4392 2.0450 O 0 0 6.2552 -2.3097 1.0709 C 0 0 7.1988 -3.1482 0.4829 C 0 0 8.4960 -3.0957 0.8838 O 0 0 6.8152 -4.0407 -0.5148 C 0 0 7.7394 -4.8582 -1.0869 O 0 0 5.4964 -4.0962 -0.9244 C 0 0 4.5474 -3.2555 -0.3364 C 0 0 3.1394 -3.3125 -0.7714 C 0 0 2.2254 -2.5013 -0.2036 O 0 0 0.8587 -2.6118 -0.6813 C 0 0 -0.0276 -1.6201 0.0749 C 0 0 2 0 0 0 0.0724 -1.7876 1.1473 H 0 0 -1.4880 -1.8228 -0.3378 C 0 0 1 0 0 0 -1.5812 -1.6969 -1.4165 H 0 0 -1.9117 -3.1373 0.0291 O 0 0 -2.3606 -0.7858 0.3759 C 0 0 2 0 0 0 -2.3077 -0.9441 1.4531 H 0 0 -3.7366 -0.9208 -0.0678 O 0 0 -4.6992 -0.5850 0.8133 C 0 0 -6.1194 -0.6967 0.4319 C 0 0 -6.4682 -1.1451 -0.8450 C 0 0 -7.8001 -1.2539 -1.1980 C 0 0 -8.1403 -1.6947 -2.4388 O 0 0 -8.7938 -0.9070 -0.2863 C 0 0 -10.1024 -1.0099 -0.6377 O 0 0 -8.4491 -0.4545 0.9847 C 0 0 -9.4222 -0.1157 1.8723 O 0 0 -7.1189 -0.3488 1.3448 C 0 0 -4.3971 -0.1903 1.9221 O 0 0 -1.8487 0.6179 0.0385 C 0 0 1 0 0 0 -1.9505 0.7951 -1.0322 H 0 0 -2.6104 1.5897 0.7579 O 0 0 -0.3748 0.7249 0.4383 C 0 0 2 0 0 0 -0.2795 0.5882 1.5154 H 0 0 0.1331 2.0343 0.0695 O 0 0 1.3924 2.3303 0.4466 C 0 0 1.9748 3.6420 0.1068 C 0 0 1.2237 4.5766 -0.6112 C 0 0 1.7701 5.8071 -0.9236 C 0 0 1.0378 6.7192 -1.6175 O 0 0 3.0716 6.1117 -0.5334 C 0 0 3.6080 7.3203 -0.8460 O 0 0 3.8242 5.1802 0.1771 C 0 0 5.0951 5.4810 0.5567 O 0 0 3.2808 3.9504 0.4973 C 0 0 2.0482 1.5167 1.0665 O 0 0 0.3755 -0.2855 -0.2387 O 0 0 2.8035 -4.0908 -1.6419 O 0 0 4.9362 -2.3566 0.6607 C 0 0 6.9068 -0.5728 1.7138 H 0 0 9.0361 -2.4660 0.3869 H 0 0 8.1711 -4.4799 -1.8651 H 0 0 5.1996 -4.7884 -1.6985 H 0 0 0.4957 -3.6256 -0.5124 H 0 0 0.8272 -2.3875 -1.7475 H 0 0 -1.4015 -3.8455 -0.3871 H 0 0 -5.6978 -1.4100 -1.5540 H 0 0 -8.2233 -0.9912 -3.0970 H 0 0 -10.4659 -0.2089 -1.0393 H 0 0 -9.6883 0.8129 1.8288 H 0 0 -6.8521 0.0019 2.3308 H 0 0 -2.3399 2.5031 0.5917 H 0 0 0.2156 4.3393 -0.9177 H 0 0 1.1315 6.6507 -2.5775 H 0 0 4.0690 7.3381 -1.6959 H 0 0 5.7681 5.2353 -0.0927 H 0 0 3.8650 3.2283 1.0483 H 0 0 4.2058 -1.7024 1.1134 H 0 0 1 2 1 0 1 51 1 0 2 50 1 0 2 3 2 0 3 4 1 0 3 5 1 0 4 52 1 0 5 6 1 0 5 7 2 0 6 53 1 0 7 8 1 0 7 54 1 0 8 9 1 0 8 50 2 0 9 10 1 0 9 49 2 0 10 11 1 0 11 12 1 0 11 55 1 0 11 56 1 0 12 13 1 0 12 48 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 16 57 1 0 17 18 1 0 17 19 1 0 17 31 1 0 19 20 1 0 20 21 1 0 20 30 2 0 21 29 1 0 21 22 2 0 22 23 1 0 22 58 1 0 23 24 1 0 23 25 2 0 24 59 1 0 25 26 1 0 25 27 1 0 26 60 1 0 27 28 1 0 27 29 2 0 28 61 1 0 29 62 1 0 31 32 1 0 31 33 1 0 31 34 1 0 33 63 1 0 34 35 1 0 34 36 1 0 34 48 1 0 36 37 1 0 37 38 1 0 37 47 2 0 38 46 1 0 38 39 2 0 39 40 1 0 39 64 1 0 40 41 1 0 40 42 2 0 41 65 1 0 42 43 1 0 42 44 1 0 43 66 1 0 44 45 1 0 44 46 2 0 45 67 1 0 46 68 1 0 50 69 1 0 M END > Phyto_00931 > 1,3,6-Trigalloyl beta-D-glucose $$$$ Phyto_00932 SciTegic07211614013D 17 17 0 0 0 0 999 V2000 -2.7720 -1.4681 0.0001 C 0 0 -1.7285 -0.4398 -0.0004 N 0 3 -2.0817 0.8315 0.0019 C 0 0 -1.1316 1.8375 0.0015 C 0 0 0.2103 1.5018 -0.0008 C 0 0 0.5548 0.1432 -0.0031 C 0 0 -0.4652 -0.8108 -0.0026 C 0 0 1.9705 -0.2720 0.0000 C 0 0 2.2593 -1.4603 0.0030 O 0 0 2.8553 0.5723 -0.0005 O 0 5 -3.0292 -1.7241 1.0279 H 0 0 -3.6562 -1.0887 -0.5120 H 0 0 -2.4068 -2.3565 -0.5151 H 0 0 -3.1300 1.0913 0.0037 H 0 0 -1.4346 2.8741 0.0027 H 0 0 0.9727 2.2667 -0.0008 H 0 0 -0.2157 -1.8616 -0.0044 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 16 1 0 6 7 2 0 6 8 1 0 7 17 1 0 8 9 2 0 8 10 1 0 M CHG 2 2 1 10 -1 M END > Phyto_00932 > Trigonelline $$$$ Phyto_00933 SciTegic07211614013D 46 48 0 0 0 0 999 V2000 -5.1309 1.5799 1.9485 C 0 0 -5.5423 0.4783 1.1365 O 0 0 -4.5735 -0.1638 0.4302 C 0 0 -4.9052 -1.2467 -0.3819 C 0 0 -3.9194 -1.9048 -1.1039 C 0 0 -2.6073 -1.4908 -1.0207 C 0 0 -2.2672 -0.4056 -0.2082 C 0 0 -3.2596 0.2536 0.5228 C 0 0 -0.8642 0.0390 -0.1178 C 0 0 -0.5873 1.3674 -0.2445 C 0 0 0.7566 1.8122 -0.1540 C 0 0 1.0414 2.9948 -0.2571 O 0 0 1.7944 0.7926 0.0694 C 0 0 1.4012 -0.5527 0.1799 C 0 0 0.0947 -0.8814 0.0800 O 0 0 2.3654 -1.5314 0.3910 C 0 0 3.7038 -1.1774 0.4905 C 0 0 4.0945 0.1558 0.3815 C 0 0 3.1463 1.1433 0.1707 C 0 0 3.5255 2.4442 0.0633 O 0 0 5.4110 0.4883 0.4811 O 0 0 6.1692 0.5054 -0.7300 C 0 0 4.6418 -2.1397 0.6964 O 0 0 1.9970 -2.8377 0.4997 O 0 0 1.9529 -3.6019 -0.7069 C 0 0 -1.5930 2.2609 -0.4505 O 0 0 -1.6099 2.9403 -1.7075 C 0 0 -6.1970 -1.6595 -0.4669 O 0 0 -5.9986 2.0008 2.4564 H 0 0 -4.4082 1.2359 2.6885 H 0 0 -4.6721 2.3431 1.3200 H 0 0 -4.1808 -2.7435 -1.7321 H 0 0 -1.8420 -2.0052 -1.5830 H 0 0 -3.0005 1.0896 1.1556 H 0 0 3.5443 2.9192 0.9054 H 0 0 6.1509 -0.4852 -1.1843 H 0 0 5.7357 1.2295 -1.4199 H 0 0 7.1994 0.7851 -0.5098 H 0 0 5.0040 -2.5164 -0.1172 H 0 0 1.6457 -4.6227 -0.4795 H 0 0 1.2378 -3.1523 -1.3959 H 0 0 2.9415 -3.6137 -1.1659 H 0 0 -0.7329 3.5829 -1.7850 H 0 0 -1.5971 2.2091 -2.5158 H 0 0 -2.5125 3.5470 -1.7806 H 0 0 -6.4401 -2.3283 0.1879 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 28 1 0 5 6 2 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 2 0 7 9 1 0 8 34 1 0 9 15 1 0 9 10 2 0 10 11 1 0 10 26 1 0 11 12 2 0 11 13 1 0 13 19 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 16 24 1 0 17 18 1 0 17 23 1 0 18 19 2 0 18 21 1 0 19 20 1 0 20 35 1 0 21 22 1 0 22 36 1 0 22 37 1 0 22 38 1 0 23 39 1 0 24 25 1 0 25 40 1 0 25 41 1 0 25 42 1 0 26 27 1 0 27 43 1 0 27 44 1 0 27 45 1 0 28 46 1 0 M END > Phyto_00933 > 4',5,7-Trihydroxy 3,3',6,8-tetramethoxyflavone $$$$ Phyto_00934 SciTegic07211614013D 42 44 0 0 0 0 999 V2000 5.7101 0.2972 -0.9959 C 0 0 5.0212 0.2723 0.2558 O 0 0 3.6845 0.0165 0.2207 C 0 0 2.7835 1.0621 0.1035 C 0 0 1.4103 0.7899 0.0672 C 0 0 0.9482 -0.5354 0.1497 C 0 0 1.8657 -1.5729 0.2675 C 0 0 3.2254 -1.2967 0.3024 C 0 0 4.1173 -2.3163 0.4177 O 0 0 1.4304 -2.8606 0.3482 O 0 0 1.2757 -3.5714 -0.8818 C 0 0 -0.3784 -0.7878 0.1135 O 0 0 -1.2927 0.1903 -0.0003 C 0 0 -0.9486 1.5061 -0.0871 C 0 0 0.4216 1.8724 -0.0631 C 0 0 0.7671 3.0405 -0.1436 O 0 0 -1.9118 2.4608 -0.2016 O 0 0 -2.0586 3.3687 0.8921 C 0 0 -2.7214 -0.1735 -0.0319 C 0 0 -3.2370 -1.0715 0.9072 C 0 0 -4.5734 -1.4043 0.8771 C 0 0 -5.4061 -0.8575 -0.0916 C 0 0 -4.8967 0.0311 -1.0305 C 0 0 -3.5629 0.3741 -1.0045 C 0 0 -6.7216 -1.1929 -0.1210 O 0 0 3.2293 2.3436 0.0242 O 0 0 5.6101 -0.6717 -1.4850 H 0 0 5.2804 1.0712 -1.6318 H 0 0 6.7653 0.5111 -0.8258 H 0 0 4.4117 -2.6790 -0.4289 H 0 0 0.5500 -3.0557 -1.5107 H 0 0 2.2349 -3.6183 -1.3974 H 0 0 0.9244 -4.5824 -0.6755 H 0 0 -2.3874 2.8224 1.7762 H 0 0 -2.7987 4.1274 0.6377 H 0 0 -1.1016 3.8488 1.0967 H 0 0 -2.5896 -1.5004 1.6576 H 0 0 -4.9737 -2.0943 1.6052 H 0 0 -5.5475 0.4537 -1.7816 H 0 0 -3.1678 1.0649 -1.7347 H 0 0 -6.9185 -1.9652 -0.6685 H 0 0 3.3949 2.6473 -0.8789 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 26 1 0 5 15 1 0 5 6 2 0 6 7 1 0 6 12 1 0 7 8 2 0 7 10 1 0 8 9 1 0 9 30 1 0 10 11 1 0 11 31 1 0 11 32 1 0 11 33 1 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 24 1 0 19 20 2 0 20 21 1 0 20 37 1 0 21 22 2 0 21 38 1 0 22 23 1 0 22 25 1 0 23 24 2 0 23 39 1 0 24 40 1 0 25 41 1 0 26 42 1 0 M END > Phyto_00934 > 4',5,7-Trihydroxy 3,6,8-trimethoxyflavone $$$$ Phyto_00935 SciTegic07211614013D 93 99 0 0 0 0 999 V2000 10.4911 -1.9835 1.3598 C 0 0 9.5392 -0.9550 0.7459 C 0 0 2 0 0 0 10.1127 -0.2170 0.1850 H 0 0 8.7547 -0.2552 1.8591 C 0 0 7.7861 0.7455 1.2201 C 0 0 6.8899 0.0033 0.2311 C 0 0 2 0 0 0 5.9170 0.9773 -0.4483 C 0 0 2 0 0 0 5.4752 1.6621 0.2756 H 0 0 4.8755 0.0042 -0.9928 C 0 0 1 0 0 0 5.0676 -0.2851 -2.0260 H 0 0 4.9457 -1.1824 -0.0141 C 0 0 1 0 0 0 5.1275 -2.1293 -0.5225 H 0 0 5.9944 -0.8824 0.9201 O 0 0 3.6053 -1.1983 0.7308 C 0 0 2.6550 -0.6102 -0.3209 C 0 0 2 0 0 0 2.5019 -1.3161 -1.1372 H 0 0 3.4764 0.5952 -0.7927 C 0 0 2 0 0 0 2.7932 1.1505 -2.0430 C 0 0 1.4156 1.6653 -1.6178 C 0 0 0.5812 0.5542 -0.9742 C 0 0 1 0 0 0 0.4085 -0.2199 -1.7218 H 0 0 1.3215 -0.0806 0.2064 C 0 0 1 0 0 0 1.4878 0.6556 0.9928 H 0 0 0.4669 -1.2407 0.7199 C 0 0 -0.8921 -0.7312 1.1137 C 0 0 -1.4476 0.3054 0.5559 C 0 0 -0.7706 1.0992 -0.5307 C 0 0 2 0 0 0 -1.7219 1.2098 -1.7253 C 0 0 -3.0590 1.7850 -1.2534 C 0 0 -3.7082 0.8392 -0.2419 C 0 0 1 0 0 0 -3.8180 -0.1493 -0.6877 H 0 0 -2.8273 0.7401 1.0072 C 0 0 -4.9952 1.3426 0.1222 O 0 0 -5.9383 0.3278 0.4726 C 0 0 1 0 0 0 -5.5243 -0.2951 1.2654 H 0 0 -7.2339 0.9815 0.9605 C 0 0 1 0 0 0 -7.6269 1.6362 0.1827 H 0 0 -8.2600 -0.1109 1.2768 C 0 0 2 0 0 0 -7.8886 -0.7361 2.0888 H 0 0 -8.4770 -0.9696 0.0270 C 0 0 1 0 0 0 -8.8951 -0.3542 -0.7696 H 0 0 -7.1335 -1.5478 -0.4248 C 0 0 2 0 0 0 -6.7353 -2.1954 0.3563 H 0 0 -6.2161 -0.4805 -0.6727 O 0 0 -7.3319 -2.3582 -1.7074 C 0 0 -6.1023 -2.9921 -2.0653 O 0 0 -9.3780 -2.0362 0.3310 O 0 0 -9.4970 0.4906 1.6642 O 0 0 -6.9693 1.7440 2.1397 O 0 0 -0.5362 2.5129 0.0054 C 0 0 3.5123 1.6643 0.3011 C 0 0 6.6022 1.7427 -1.5821 C 0 0 7.6546 -0.7010 -0.7445 O 0 0 8.5583 -1.6621 -0.1924 C 0 0 9.9165 -2.7223 1.9185 H 0 0 11.0490 -2.4811 0.5666 H 0 0 11.1859 -1.4797 2.0318 H 0 0 9.4449 0.2725 2.5174 H 0 0 8.1934 -0.9928 2.4327 H 0 0 8.3508 1.5156 0.6945 H 0 0 7.1725 1.2068 1.9940 H 0 0 3.6446 -0.5660 1.6178 H 0 0 3.3158 -2.2161 0.9923 H 0 0 2.6813 0.3612 -2.7864 H 0 0 3.3836 1.9681 -2.4565 H 0 0 0.8900 2.0433 -2.4947 H 0 0 1.5437 2.4759 -0.9005 H 0 0 0.3600 -1.9886 -0.0658 H 0 0 0.9498 -1.6914 1.5870 H 0 0 -1.4312 -1.2477 1.8940 H 0 0 -1.8822 0.2214 -2.1558 H 0 0 -1.2872 1.8684 -2.4772 H 0 0 -2.8904 2.7547 -0.7852 H 0 0 -3.7218 1.9086 -2.1099 H 0 0 -2.7675 1.7125 1.4960 H 0 0 -3.2414 0.0023 1.6944 H 0 0 -8.0974 -3.1166 -1.5431 H 0 0 -7.6458 -1.6935 -2.5122 H 0 0 -6.1541 -3.5243 -2.8711 H 0 0 -10.2511 -1.7420 0.6247 H 0 0 -9.4333 1.0497 2.4506 H 0 0 -6.3230 2.4521 2.0134 H 0 0 -1.4872 2.9462 0.3154 H 0 0 0.1393 2.4702 0.8597 H 0 0 -0.0939 3.1295 -0.7771 H 0 0 2.4937 1.9497 0.5639 H 0 0 4.0168 1.2665 1.1817 H 0 0 4.0521 2.5385 -0.0628 H 0 0 6.9887 1.0357 -2.3161 H 0 0 5.8813 2.4056 -2.0606 H 0 0 7.4248 2.3322 -1.1772 H 0 0 9.1103 -2.1468 -0.9977 H 0 0 7.9966 -2.4111 0.3658 H 0 0 1 2 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 3 1 0 2 54 1 0 2 4 1 0 4 5 1 0 4 58 1 0 4 59 1 0 5 6 1 0 5 60 1 0 5 61 1 0 6 13 1 0 6 7 1 0 6 53 1 0 7 8 1 0 7 9 1 0 7 52 1 0 9 10 1 0 9 17 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 14 62 1 0 14 63 1 0 15 16 1 0 15 22 1 0 15 17 1 0 17 18 1 0 17 51 1 0 18 19 1 0 18 64 1 0 18 65 1 0 19 20 1 0 19 66 1 0 19 67 1 0 20 21 1 0 20 27 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 68 1 0 24 69 1 0 25 26 2 0 25 70 1 0 26 32 1 0 26 27 1 0 27 28 1 0 27 50 1 0 28 29 1 0 28 71 1 0 28 72 1 0 29 30 1 0 29 73 1 0 29 74 1 0 30 31 1 0 30 32 1 0 30 33 1 0 32 75 1 0 32 76 1 0 33 34 1 0 34 35 1 0 34 44 1 0 34 36 1 0 36 37 1 0 36 38 1 0 36 49 1 0 38 39 1 0 38 40 1 0 38 48 1 0 40 41 1 0 40 42 1 0 40 47 1 0 42 43 1 0 42 44 1 0 42 45 1 0 45 46 1 0 45 77 1 0 45 78 1 0 46 79 1 0 47 80 1 0 48 81 1 0 49 82 1 0 50 83 1 0 50 84 1 0 50 85 1 0 51 86 1 0 51 87 1 0 51 88 1 0 52 89 1 0 52 90 1 0 52 91 1 0 53 54 1 0 54 92 1 0 54 93 1 0 M END > Phyto_00935 > Trillin $$$$ Phyto_00936 SciTegic07211614013D 39 41 0 0 0 0 999 V2000 2.1717 -3.6562 0.1599 C 0 0 3.0702 -2.5451 0.1772 O 0 0 2.5167 -1.3031 0.1508 C 0 0 1.1424 -1.1602 0.1092 C 0 0 0.5743 0.1164 0.0821 C 0 0 1.3983 1.2453 0.0918 C 0 0 2.7719 1.0964 0.1387 C 0 0 3.3349 -0.1767 0.1652 C 0 0 4.6860 -0.3201 0.2056 O 0 0 5.3679 -0.3992 -1.0477 C 0 0 3.5741 2.1945 0.1538 O 0 0 2.9293 3.4694 0.1249 C 0 0 -0.8915 0.2721 0.0372 C 0 0 -1.4159 1.5285 0.0111 C 0 0 -2.8184 1.6969 -0.0325 C 0 0 -3.3232 2.8073 -0.0572 O 0 0 -3.6485 0.4757 -0.0474 C 0 0 -5.0394 0.5457 -0.0909 C 0 0 -5.7788 -0.6174 -0.1092 C 0 0 -5.1443 -1.8500 -0.0742 C 0 0 -3.7682 -1.9321 -0.0316 C 0 0 -3.0048 -0.7716 -0.0178 C 0 0 -1.6572 -0.8300 0.0233 O 0 0 2.7419 -4.5849 0.1842 H 0 0 1.5179 -3.6083 1.0307 H 0 0 1.5702 -3.6228 -0.7485 H 0 0 0.5082 -2.0344 0.0981 H 0 0 0.9622 2.2330 0.0664 H 0 0 5.1870 0.5121 -1.6178 H 0 0 6.4378 -0.5120 -0.8728 H 0 0 4.9988 -1.2579 -1.6086 H 0 0 2.3333 3.5546 -0.7837 H 0 0 2.2809 3.5685 0.9954 H 0 0 3.6820 4.2577 0.1409 H 0 0 -0.7648 2.3900 0.0233 H 0 0 -5.5349 1.5051 -0.1140 H 0 0 -6.8570 -0.5686 -0.1469 H 0 0 -5.7336 -2.7550 -0.0848 H 0 0 -3.2847 -2.8975 -0.0095 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 27 1 0 5 6 2 0 5 13 1 0 6 7 1 0 6 28 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 29 1 0 10 30 1 0 10 31 1 0 11 12 1 0 12 32 1 0 12 33 1 0 12 34 1 0 13 23 1 0 13 14 2 0 14 15 1 0 14 35 1 0 15 16 2 0 15 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 18 36 1 0 19 20 2 0 19 37 1 0 20 21 1 0 20 38 1 0 21 22 2 0 21 39 1 0 22 23 1 0 M END > Phyto_00936 > 3',4',5'-Trimethoxyflavone $$$$ Phyto_00937 SciTegic07211614013D 29 31 0 0 0 0 999 V2000 2.2542 2.9865 0.0016 C 0 0 2.1636 1.4822 0.0004 C 0 0 3.2842 0.7166 0.0001 C 0 0 3.1731 -0.6901 -0.0006 C 0 0 4.1870 -1.3646 -0.0009 O 0 0 1.9803 -1.3044 -0.0004 O 0 0 0.8239 -0.6035 -0.0001 C 0 0 0.8625 0.8063 0.0000 C 0 0 -0.3232 1.5410 -0.0006 C 0 0 -1.5381 0.8703 -0.0006 C 0 0 -2.9434 1.3004 -0.0009 C 0 0 -3.6763 0.1802 -0.0012 C 0 0 -2.8760 -0.9007 0.0048 O 0 0 -1.5765 -0.5391 -0.0007 C 0 0 -0.3932 -1.2626 -0.0005 C 0 0 -0.4328 -2.7691 -0.0001 C 0 0 -5.1827 0.1365 -0.0016 C 0 0 3.3018 3.2874 0.0021 H 0 0 1.7633 3.3807 -0.8882 H 0 0 1.7629 3.3793 0.8918 H 0 0 4.2585 1.1827 0.0000 H 0 0 -0.2961 2.6207 -0.0005 H 0 0 -3.3109 2.3160 -0.0009 H 0 0 -0.4423 -3.1325 -1.0276 H 0 0 0.4473 -3.1555 0.5139 H 0 0 -1.3320 -3.1088 0.5138 H 0 0 -5.5455 0.1261 -1.0294 H 0 0 -5.5718 1.0156 0.5122 H 0 0 -5.5202 -0.7636 0.5121 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 8 1 0 2 3 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 15 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 22 1 0 10 14 1 0 10 11 1 0 11 12 2 0 11 23 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 24 1 0 16 25 1 0 16 26 1 0 17 27 1 0 17 28 1 0 17 29 1 0 M END > Phyto_00937 > Trioxsalen $$$$ Phyto_00938 SciTegic07211614013D 50 56 0 0 0 0 999 V2000 5.4036 1.0949 0.0742 C 0 0 4.7419 -0.0732 0.8082 C 0 0 5.0303 0.0371 2.3067 C 0 0 3.2303 -0.0312 0.5753 C 0 0 1 0 0 0 2.4465 -1.1963 1.1723 C 0 0 1 0 0 0 3.0007 -1.9794 1.6897 H 0 0 2.4327 0.1094 1.7283 O 0 0 1.0998 -1.5961 0.5649 C 0 0 1 0 0 0 0.3912 -2.0613 1.2501 H 0 0 0.5358 -0.7398 -0.5718 C 0 0 1 0 0 0 1.1059 -2.0122 -0.8063 O 0 0 -0.9887 -0.5727 -0.5940 C 0 0 1 0 0 0 -1.6589 -1.8362 -0.0546 C 0 0 -3.1751 -1.7426 -0.2615 C 0 0 -3.6534 -0.4044 0.2514 C 0 0 -2.8467 0.6321 0.4925 C 0 0 -1.3564 0.6216 0.2929 C 0 0 2 0 0 0 -0.8783 0.5016 1.2651 H 0 0 -0.8710 1.9196 -0.3200 C 0 0 0.5853 1.8640 -0.7631 C 0 0 1 0 0 0 1.1921 2.7242 -0.4801 H 0 0 1.2987 0.5317 -0.9421 C 0 0 1 0 0 0 2.8181 0.4723 -0.7948 C 0 0 2 0 0 0 3.2289 1.4708 -0.9436 H 0 0 3.3490 -0.4030 -1.7919 O 0 0 0.8160 1.2906 -2.0592 O 0 0 -3.7074 1.7640 0.9842 C 0 0 -5.0714 1.2521 0.9940 O 0 0 -5.0325 -0.0217 0.5563 C 0 0 -6.0000 -0.7472 0.4359 O 0 0 -1.4573 -0.3132 -2.0271 C 0 0 5.0036 2.0354 0.4529 H 0 0 6.4805 1.0650 0.2401 H 0 0 5.1981 1.0163 -0.9934 H 0 0 5.1419 -1.0137 0.4295 H 0 0 4.5589 -0.7950 2.8297 H 0 0 6.1072 0.0072 2.4727 H 0 0 4.6303 0.9777 2.6855 H 0 0 -1.4433 -1.9356 1.0092 H 0 0 -1.2732 -2.7065 -0.5856 H 0 0 -3.6692 -2.5430 0.2892 H 0 0 -3.4075 -1.8316 -1.3227 H 0 0 -0.9868 2.7214 0.4093 H 0 0 -1.4946 2.1395 -1.1865 H 0 0 4.3113 -0.4936 -1.7636 H 0 0 -3.4075 2.0543 1.9911 H 0 0 -3.6294 2.6162 0.3090 H 0 0 -2.5392 -0.1812 -2.0374 H 0 0 -0.9777 0.5882 -2.4086 H 0 0 -1.1888 -1.1617 -2.6564 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 2 4 1 0 2 35 1 0 3 36 1 0 3 37 1 0 3 38 1 0 4 7 1 0 4 23 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 8 11 1 0 8 10 1 0 10 22 1 0 10 11 1 0 10 12 1 0 12 17 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 39 1 0 13 40 1 0 14 15 1 0 14 41 1 0 14 42 1 0 15 29 1 0 15 16 2 0 16 17 1 0 16 27 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 43 1 0 19 44 1 0 20 21 1 0 20 26 1 0 20 22 1 0 22 23 1 0 22 26 1 0 23 24 1 0 23 25 1 0 25 45 1 0 27 28 1 0 27 46 1 0 27 47 1 0 28 29 1 0 29 30 2 0 31 48 1 0 31 49 1 0 31 50 1 0 M END > Phyto_00938 > Triptolide $$$$ Phyto_00939 SciTegic07211614013D 48 54 0 0 0 0 999 V2000 5.3847 0.8640 1.1177 C 0 0 4.8173 -0.4071 0.4827 C 0 0 5.2118 -1.6196 1.3283 C 0 0 3.2921 -0.3067 0.4156 C 0 0 1 0 0 0 2.5142 -1.6232 0.3922 C 0 0 1 0 0 0 3.0804 -2.5544 0.4093 H 0 0 2.5789 -0.7616 1.5473 O 0 0 1.1354 -1.6781 -0.2650 C 0 0 1 0 0 0 0.4509 -2.4239 0.1393 H 0 0 0.5266 -0.4133 -0.8634 C 0 0 1 0 0 0 1.0895 -1.4298 -1.6767 O 0 0 -1.0008 -0.2861 -0.7966 C 0 0 1 0 0 0 -1.6470 -1.6715 -0.7803 C 0 0 -3.1682 -1.5308 -0.9089 C 0 0 -3.6471 -0.5093 0.0960 C 0 0 -2.8453 0.3549 0.7002 C 0 0 -1.3607 0.4636 0.4893 C 0 0 2 0 0 0 -0.8477 -0.0055 1.3289 H 0 0 -0.9309 1.9172 0.3964 C 0 0 0.5324 2.0591 0.0000 C 0 0 1 0 0 0 1.1213 2.7386 0.6161 H 0 0 1.2676 0.9084 -0.6720 C 0 0 1 0 0 0 2.7596 0.7879 -0.4703 C 0 0 3.5149 1.5590 -1.0119 O 0 0 0.8146 2.0479 -1.4060 O 0 0 -3.7041 1.1985 1.6199 C 0 0 -5.0619 0.6960 1.4563 O 0 0 -5.0205 -0.3084 0.5590 C 0 0 -5.9822 -0.9529 0.1891 O 0 0 -1.5042 0.5012 -2.0082 C 0 0 4.9086 1.0311 2.0839 H 0 0 6.4599 0.7517 1.2571 H 0 0 5.1898 1.7146 0.4646 H 0 0 5.2186 -0.5205 -0.5244 H 0 0 4.8076 -2.5252 0.8759 H 0 0 6.2984 -1.6912 1.3761 H 0 0 4.8105 -1.5063 2.3354 H 0 0 -1.2651 -2.2600 -1.6144 H 0 0 -1.4069 -2.1729 0.1573 H 0 0 -3.4208 -1.1991 -1.9161 H 0 0 -3.6425 -2.4914 -0.7082 H 0 0 -1.5492 2.4223 -0.3457 H 0 0 -1.0831 2.3938 1.3648 H 0 0 -3.6542 2.2480 1.3296 H 0 0 -3.3811 1.0792 2.6541 H 0 0 -1.0377 1.4862 -2.0207 H 0 0 -1.2468 -0.0344 -2.9219 H 0 0 -2.5866 0.6126 -1.9449 H 0 0 1 2 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 3 1 0 2 4 1 0 2 34 1 0 3 35 1 0 3 36 1 0 3 37 1 0 4 7 1 0 4 23 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 8 11 1 0 8 10 1 0 10 22 1 0 10 11 1 0 10 12 1 0 12 17 1 0 12 13 1 0 12 30 1 0 13 14 1 0 13 38 1 0 13 39 1 0 14 15 1 0 14 40 1 0 14 41 1 0 15 28 1 0 15 16 2 0 16 17 1 0 16 26 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 42 1 0 19 43 1 0 20 21 1 0 20 25 1 0 20 22 1 0 22 23 1 0 22 25 1 0 23 24 2 0 26 27 1 0 26 44 1 0 26 45 1 0 27 28 1 0 28 29 2 0 30 46 1 0 30 47 1 0 30 48 1 0 M END > Phyto_00939 > Triptonide $$$$ Phyto_00940 SciTegic07211614013D 47 50 0 0 0 0 999 V2000 -5.5759 -0.8189 -1.4009 C 0 0 -5.0862 -0.1262 -0.1276 C 0 0 -5.6999 -0.8123 1.0945 C 0 0 -3.5838 -0.2166 -0.0527 C 0 0 -2.8206 0.9373 -0.0179 C 0 0 -1.4295 0.8662 0.0506 C 0 0 -0.8206 -0.3716 0.0949 C 0 0 -1.5890 -1.5254 0.0548 C 0 0 -2.9652 -1.4518 -0.0192 C 0 0 0.6693 -0.4970 0.1869 C 0 0 1 0 0 0 1.2197 -1.7160 -0.5406 C 0 0 2.6845 -1.9208 -0.1267 C 0 0 3.4121 -0.5974 -0.1696 C 0 0 2.8110 0.5944 -0.2762 C 0 0 1.3262 0.7674 -0.3773 C 0 0 2 0 0 0 1.0446 0.8873 -1.4234 H 0 0 0.8069 1.9545 0.4284 C 0 0 -0.6640 2.1625 0.0641 C 0 0 3.8865 1.6432 -0.2751 C 0 0 5.1471 0.9208 -0.1637 O 0 0 4.8604 -0.3939 -0.1029 C 0 0 5.6843 -1.2822 -0.0066 O 0 0 1.0521 -0.6190 1.6632 C 0 0 -3.4322 2.1505 -0.0502 O 0 0 -5.2754 -1.8665 -1.3832 H 0 0 -6.6626 -0.7536 -1.4551 H 0 0 -5.1387 -0.3302 -2.2715 H 0 0 -5.3868 0.9214 -0.1453 H 0 0 -5.3510 -0.3188 2.0016 H 0 0 -6.7866 -0.7469 1.0403 H 0 0 -5.3994 -1.8599 1.1122 H 0 0 -1.1058 -2.4909 0.0820 H 0 0 -3.5560 -2.3553 -0.0510 H 0 0 0.6372 -2.5967 -0.2699 H 0 0 1.1633 -1.5552 -1.6172 H 0 0 3.1615 -2.6198 -0.8138 H 0 0 2.7227 -2.3235 0.8854 H 0 0 1.3787 2.8482 0.1785 H 0 0 0.8968 1.7454 1.4944 H 0 0 -0.7234 2.6196 -0.9237 H 0 0 -1.1171 2.8343 0.7932 H 0 0 3.8593 2.2105 -1.2055 H 0 0 3.7594 2.3111 0.5769 H 0 0 0.6905 -1.5697 2.0549 H 0 0 2.1367 -0.5741 1.7622 H 0 0 0.6018 0.2000 2.2241 H 0 0 -3.5658 2.4999 -0.9419 H 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 24 1 0 6 18 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 8 32 1 0 9 33 1 0 10 15 1 0 10 11 1 0 10 23 1 0 11 12 1 0 11 34 1 0 11 35 1 0 12 13 1 0 12 36 1 0 12 37 1 0 13 21 1 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 38 1 0 17 39 1 0 18 40 1 0 18 41 1 0 19 20 1 0 19 42 1 0 19 43 1 0 20 21 1 0 21 22 2 0 23 44 1 0 23 45 1 0 23 46 1 0 24 47 1 0 M END > Phyto_00940 > Triptophenolide $$$$ Phyto_00941 SciTegic07211614013D 94 98 0 0 0 0 999 V2000 0.8138 -6.8859 1.0236 C 0 0 0.3131 -5.4402 1.0112 C 0 0 1 0 0 0 0.1505 -5.1206 -0.0182 H 0 0 -1.0029 -5.3489 1.7880 C 0 0 1 0 0 0 -0.8513 -5.7069 2.8064 H 0 0 -1.4665 -3.8894 1.8221 C 0 0 2 0 0 0 -1.6680 -3.5457 0.8076 H 0 0 -0.3629 -3.0290 2.4450 C 0 0 2 0 0 0 -0.6618 -1.9810 2.4228 H 0 0 0.9284 -3.2098 1.6428 C 0 0 1 0 0 0 1.7284 -2.6329 2.1067 H 0 0 1.2870 -4.5930 1.6249 O 0 0 0.7257 -2.7527 0.3041 O 0 0 1.9113 -2.7458 -0.4935 C 0 0 1.6047 -2.1245 -1.8576 C 0 0 2 0 0 0 0.7744 -2.6572 -2.3213 H 0 0 2.8413 -2.2261 -2.7545 C 0 0 2 0 0 0 3.6827 -1.7284 -2.2725 H 0 0 2.5462 -1.5488 -4.0963 C 0 0 1 0 0 0 1.7384 -2.0779 -4.6020 H 0 0 2.1299 -0.0967 -3.8425 C 0 0 2 0 0 0 2.9571 0.4441 -3.3826 H 0 0 0.9210 -0.0774 -2.9034 C 0 0 1 0 0 0 0.0817 -0.5831 -3.3808 H 0 0 1.2533 -0.7499 -1.6871 O 0 0 0.5617 1.2757 -2.6170 O 0 0 -0.5681 1.4731 -1.8843 C 0 0 -0.4907 2.0080 -0.6335 C 0 0 -1.5781 2.2267 0.1256 O 0 0 -2.8246 1.9271 -0.2960 C 0 0 -3.9238 2.1671 0.5140 C 0 0 -5.1977 1.8536 0.0663 C 0 0 -5.3895 1.2978 -1.1939 C 0 0 -4.3060 1.0509 -2.0164 C 0 0 -3.0157 1.3652 -1.5707 C 0 0 -1.8356 1.1187 -2.4146 C 0 0 -1.9434 0.6334 -3.5295 O 0 0 -4.4911 0.5076 -3.2463 O 0 0 -6.2686 2.0910 0.8661 O 0 0 -7.5548 1.7462 0.3476 C 0 0 -8.6294 2.0837 1.3831 C 0 0 -8.6696 3.4979 1.5842 O 0 0 0.8345 2.3658 -0.0951 C 0 0 1.1989 1.9650 1.1934 C 0 0 2.4442 2.2982 1.6908 C 0 0 3.3317 3.0367 0.9103 C 0 0 2.9683 3.4394 -0.3673 C 0 0 1.7278 3.1108 -0.8702 C 0 0 4.5557 3.3637 1.4014 O 0 0 5.3727 4.2139 0.5941 C 0 0 6.7395 4.3889 1.2589 C 0 0 7.4182 3.1318 1.2910 O 0 0 2.8037 1.9058 2.9423 O 0 0 1.8050 1.2544 3.7300 C 0 0 2.3513 0.9981 5.1359 C 0 0 2.5889 2.2464 5.7896 O 0 0 1.7820 0.5241 -5.0816 O 0 0 3.7188 -1.5742 -4.9127 O 0 0 3.1604 -3.6017 -2.9738 O 0 0 -0.1455 -3.4350 3.7978 O 0 0 -2.6557 -3.7838 2.6076 O 0 0 -1.9948 -6.1502 1.1429 O 0 0 0.0706 -7.5318 0.5562 H 0 0 1.7508 -6.9506 0.4704 H 0 0 0.9768 -7.2051 2.0530 H 0 0 2.2628 -3.7684 -0.6308 H 0 0 2.6827 -2.1606 0.0072 H 0 0 -3.7875 2.5984 1.4948 H 0 0 -6.3873 1.0580 -1.5307 H 0 0 -4.6228 1.1594 -3.9484 H 0 0 -7.7412 2.3100 -0.5664 H 0 0 -7.5839 0.6788 0.1285 H 0 0 -9.5998 1.7398 1.0250 H 0 0 -8.3939 1.5892 2.3256 H 0 0 -9.3300 3.7847 2.2298 H 0 0 0.5103 1.3924 1.7971 H 0 0 3.6590 4.0118 -0.9686 H 0 0 1.4474 3.4258 -1.8645 H 0 0 5.5025 3.7648 -0.3906 H 0 0 4.8924 5.1867 0.4893 H 0 0 7.3309 5.1067 0.6903 H 0 0 6.6043 4.7549 2.2767 H 0 0 8.2937 3.1678 1.7000 H 0 0 0.9213 1.8894 3.7937 H 0 0 1.5377 0.3053 3.2654 H 0 0 1.6251 0.4207 5.7082 H 0 0 3.2854 0.4406 5.0667 H 0 0 3.0076 2.1626 6.6572 H 0 0 1.5033 1.4460 -4.9950 H 0 0 3.6037 -1.1612 -5.7794 H 0 0 3.9354 -3.7409 -3.5352 H 0 0 0.5451 -2.9337 4.2527 H 0 0 -3.0019 -2.8837 2.6778 H 0 0 -1.8073 -7.0986 1.1614 H 0 0 1 2 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 62 1 0 6 7 1 0 6 8 1 0 6 61 1 0 8 9 1 0 8 10 1 0 8 60 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 66 1 0 14 67 1 0 15 16 1 0 15 25 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 59 1 0 19 20 1 0 19 21 1 0 19 58 1 0 21 22 1 0 21 23 1 0 21 57 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 36 1 0 27 28 2 0 28 29 1 0 28 43 1 0 29 30 1 0 30 35 1 0 30 31 2 0 31 32 1 0 31 68 1 0 32 33 2 0 32 39 1 0 33 34 1 0 33 69 1 0 34 35 2 0 34 38 1 0 35 36 1 0 36 37 2 0 38 70 1 0 39 40 1 0 40 41 1 0 40 71 1 0 40 72 1 0 41 42 1 0 41 73 1 0 41 74 1 0 42 75 1 0 43 48 1 0 43 44 2 0 44 45 1 0 44 76 1 0 45 46 2 0 45 53 1 0 46 47 1 0 46 49 1 0 47 48 2 0 47 77 1 0 48 78 1 0 49 50 1 0 50 51 1 0 50 79 1 0 50 80 1 0 51 52 1 0 51 81 1 0 51 82 1 0 52 83 1 0 53 54 1 0 54 55 1 0 54 84 1 0 54 85 1 0 55 56 1 0 55 86 1 0 55 87 1 0 56 88 1 0 57 89 1 0 58 90 1 0 59 91 1 0 60 92 1 0 61 93 1 0 62 94 1 0 M END > Phyto_00941 > Tris-O-(2-hydroxyethyl)rutin $$$$ Phyto_00942 SciTegic07211614013D 60 64 0 0 0 0 999 V2000 1.8819 -2.4179 3.0506 C 0 0 0.9625 -1.3324 2.4874 C 0 0 1.8088 -0.1906 1.9210 C 0 0 2 0 0 0 2.4950 0.1600 2.6919 H 0 0 0.8800 0.9690 1.5066 C 0 0 1 0 0 0 0.2616 1.2597 2.3558 H 0 0 1.7509 2.1493 1.0845 C 0 0 0.9139 3.3906 0.8938 C 0 0 -0.0525 3.2589 -0.2590 C 0 0 -1.3092 2.5114 0.0474 C 0 0 -1.2026 1.0680 -0.0229 N 0 0 0.0109 0.4545 0.4145 C 0 0 1 0 0 0 -0.3068 -0.5288 0.7614 H 0 0 0.8430 0.1246 -0.8410 C 0 0 2 0 0 0 1.3857 0.9943 -1.2115 H 0 0 -0.2780 -0.3131 -1.8126 C 0 0 -1.4617 0.6031 -1.4139 C 0 0 1 0 0 0 -1.5142 1.4579 -2.0882 H 0 0 -2.7724 -0.1844 -1.4664 C 0 0 2 0 0 0 -2.9385 -0.5790 -2.4689 H 0 0 -3.9572 0.7099 -1.0352 C 0 0 -4.8769 -0.2968 -0.3090 C 0 0 1 0 0 0 -5.7203 -0.5669 -0.9445 H 0 0 -4.0024 -1.5050 -0.0527 C 0 0 -4.3715 -2.5323 0.4652 O 0 0 -2.7570 -1.2649 -0.4872 O 0 0 -5.3721 0.2923 1.0133 C 0 0 1.7776 -1.0383 -0.5066 C 0 0 2 0 0 0 1.2562 -1.9926 -0.4320 H 0 0 2.6074 -0.7018 0.7507 C 0 0 1 0 0 0 3.1351 -1.6015 1.0672 H 0 0 3.5871 0.2592 0.2630 O 0 0 4.0017 -0.1743 -0.9480 C 0 0 5.0737 0.0696 -1.4491 O 0 0 2.9083 -1.0156 -1.5787 C 0 0 1 0 0 0 2.5526 -0.5516 -2.4986 H 0 0 3.4144 -2.4331 -1.8533 C 0 0 2.4996 -1.9956 3.8432 H 0 0 1.2790 -3.2314 3.4541 H 0 0 2.5223 -2.8001 2.2556 H 0 0 0.3221 -0.9502 3.2824 H 0 0 0.3448 -1.7547 1.6948 H 0 0 2.4994 2.3362 1.8545 H 0 0 2.2529 1.9078 0.1476 H 0 0 0.3532 3.5821 1.8087 H 0 0 1.5751 4.2362 0.7039 H 0 0 0.4565 2.7521 -1.0788 H 0 0 -0.3224 4.2609 -0.5926 H 0 0 -2.0789 2.8328 -0.6542 H 0 0 -1.6329 2.7826 1.0523 H 0 0 0.0165 -0.1343 -2.8467 H 0 0 -0.5313 -1.3624 -1.6613 H 0 0 -3.6245 1.4932 -0.3541 H 0 0 -4.4558 1.1394 -1.9041 H 0 0 -5.9316 1.2068 0.8168 H 0 0 -6.0188 -0.4291 1.5129 H 0 0 -4.5187 0.5187 1.6524 H 0 0 2.5921 -3.0481 -2.2189 H 0 0 4.2036 -2.3980 -2.6044 H 0 0 3.8082 -2.8631 -0.9324 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 2 41 1 0 2 42 1 0 3 4 1 0 3 30 1 0 3 5 1 0 5 6 1 0 5 12 1 0 5 7 1 0 7 8 1 0 7 43 1 0 7 44 1 0 8 9 1 0 8 45 1 0 8 46 1 0 9 10 1 0 9 47 1 0 9 48 1 0 10 11 1 0 10 49 1 0 10 50 1 0 11 17 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 28 1 0 16 17 1 0 16 51 1 0 16 52 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 26 1 0 19 21 1 0 21 22 1 0 21 53 1 0 21 54 1 0 22 23 1 0 22 24 1 0 22 27 1 0 24 25 2 0 24 26 1 0 27 55 1 0 27 56 1 0 27 57 1 0 28 29 1 0 28 35 1 0 28 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 35 37 1 0 37 58 1 0 37 59 1 0 37 60 1 0 M END > Phyto_00942 > Tuberostemonine $$$$ Phyto_00943 SciTegic07211614013D 36 36 0 0 0 0 999 V2000 5.7782 0.8767 -0.2865 C 0 0 4.3400 0.4384 -0.1840 C 0 0 3.8159 -0.4364 -1.1173 C 0 0 2.4966 -0.8382 -1.0236 C 0 0 1.7013 -0.3651 0.0034 C 0 0 2.2239 0.5137 0.9336 C 0 0 3.5447 0.9114 0.8429 C 0 0 0.2628 -0.8028 0.1053 C 0 0 1 0 0 0 0.0324 -1.4866 -0.7116 H 0 0 0.0390 -1.5118 1.4425 C 0 0 -0.6502 0.4219 0.0182 C 0 0 -2.0892 -0.0250 -0.0035 C 0 0 -2.3582 -1.2071 0.0458 O 0 0 -3.1617 0.9663 -0.0841 C 0 0 -4.4284 0.5692 -0.2213 C 0 0 -4.7406 -0.8861 -0.4569 C 0 0 -5.5466 1.5763 -0.1406 C 0 0 5.8409 1.7775 -0.8969 H 0 0 6.1662 1.0857 0.7105 H 0 0 6.3677 0.0840 -0.7470 H 0 0 4.4372 -0.8057 -1.9199 H 0 0 2.0870 -1.5213 -1.7530 H 0 0 1.6014 0.8868 1.7334 H 0 0 3.9541 1.5951 1.5719 H 0 0 0.2694 -0.8279 2.2594 H 0 0 -1.0015 -1.8283 1.5162 H 0 0 0.6894 -2.3842 1.5045 H 0 0 -0.4282 0.9765 -0.8935 H 0 0 -0.4818 1.0629 0.8835 H 0 0 -2.9285 2.0195 -0.0326 H 0 0 -4.7796 -1.4087 0.4989 H 0 0 -5.7041 -0.9744 -0.9588 H 0 0 -3.9639 -1.3279 -1.0811 H 0 0 -5.7537 1.9699 -1.1357 H 0 0 -6.4417 1.0946 0.2531 H 0 0 -5.2534 2.3927 0.5193 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 22 1 0 5 6 1 0 5 8 1 0 6 7 2 0 6 23 1 0 7 24 1 0 8 9 1 0 8 10 1 0 8 11 1 0 10 25 1 0 10 26 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 30 1 0 15 16 1 0 15 17 1 0 16 31 1 0 16 32 1 0 16 33 1 0 17 34 1 0 17 35 1 0 17 36 1 0 M END > Phyto_00943 > ar-Turmerone $$$$ Phyto_00944 SciTegic07211614013D 62 63 0 0 0 0 999 V2000 -6.1322 -3.4104 0.2618 C 0 0 -6.1263 -2.3344 -0.8259 C 0 0 -5.3706 -1.1269 -0.3339 C 0 0 -6.0752 -0.0825 0.4930 C 0 0 -4.0811 -0.9830 -0.6296 C 0 0 -3.3915 0.2763 -0.3162 C 0 0 -2.0824 0.4178 -0.6048 O 0 0 -1.4667 1.6888 -0.2674 C 0 0 2 0 0 0 -2.2190 2.4758 -0.3187 H 0 0 -0.3546 1.9903 -1.2700 C 0 0 0.8681 1.0812 -1.0590 C 0 0 1 0 0 0 0.5806 0.0379 -1.1894 H 0 0 1.9661 1.4464 -2.0600 C 0 0 1.4826 1.1448 -3.4799 C 0 0 2.2924 2.9362 -1.9380 C 0 0 1.3619 1.3048 0.3505 C 0 0 1 0 0 0 1.4632 2.3748 0.5321 H 0 0 0.2901 0.7375 1.3180 C 0 0 1 0 0 0 0.0507 -0.2964 1.0695 H 0 0 1.0285 0.8198 2.6540 C 0 0 2.4383 0.3422 2.2947 C 0 0 2.6291 0.5960 0.8006 C 0 0 1 0 0 0 3.4981 1.2319 0.6317 H 0 0 2.7894 -0.7295 0.0535 C 0 0 1 0 0 0 2.7095 -0.5538 -1.0193 H 0 0 4.0899 -1.3007 0.3548 O 0 0 4.6168 -2.1319 -0.5580 C 0 0 5.9079 -2.8517 -0.2653 C 0 0 4.0558 -2.3028 -1.6144 O 0 0 1.6916 -1.6996 0.4946 C 0 0 3.2462 -0.1436 3.0495 O 0 0 -0.9125 1.6168 1.1486 C 0 0 -1.4445 2.2793 2.1457 C 0 0 -4.0016 1.1902 0.2031 O 0 0 -5.1066 -3.6947 0.4973 H 0 0 -6.6155 -3.0193 1.1571 H 0 0 -6.6788 -4.2838 -0.0940 H 0 0 -7.1519 -2.0501 -1.0613 H 0 0 -5.6430 -2.7255 -1.7212 H 0 0 -6.4022 0.7325 -0.1528 H 0 0 -6.9415 -0.5291 0.9812 H 0 0 -5.3917 0.3045 1.2487 H 0 0 -3.5414 -1.7916 -1.0999 H 0 0 -0.7372 1.8421 -2.2798 H 0 0 -0.0475 3.0301 -1.1573 H 0 0 2.8603 0.8601 -1.8484 H 0 0 0.6489 1.8020 -3.7271 H 0 0 2.2977 1.3112 -4.1842 H 0 0 1.1569 0.1064 -3.5399 H 0 0 2.6735 3.1440 -0.9381 H 0 0 3.0470 3.2046 -2.6774 H 0 0 1.3894 3.5214 -2.1115 H 0 0 0.5737 0.1587 3.3917 H 0 0 1.0506 1.8463 3.0199 H 0 0 6.2156 -2.6438 0.7595 H 0 0 5.7621 -3.9247 -0.3902 H 0 0 6.6800 -2.5074 -0.9534 H 0 0 1.6799 -1.7645 1.5826 H 0 0 0.7253 -1.3396 0.1416 H 0 0 1.8877 -2.6858 0.0739 H 0 0 -2.3084 2.9054 1.9782 H 0 0 -1.0218 2.1960 3.1360 H 0 0 1 2 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 3 1 0 2 38 1 0 2 39 1 0 3 4 1 0 3 5 2 0 4 40 1 0 4 41 1 0 4 42 1 0 5 6 1 0 5 43 1 0 6 7 1 0 6 34 2 0 7 8 1 0 8 9 1 0 8 32 1 0 8 10 1 0 10 11 1 0 10 44 1 0 10 45 1 0 11 12 1 0 11 13 1 0 11 16 1 0 13 14 1 0 13 15 1 0 13 46 1 0 14 47 1 0 14 48 1 0 14 49 1 0 15 50 1 0 15 51 1 0 15 52 1 0 16 17 1 0 16 22 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 32 1 0 20 21 1 0 20 53 1 0 20 54 1 0 21 22 1 0 21 31 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 24 30 1 0 26 27 1 0 27 28 1 0 27 29 2 0 28 55 1 0 28 56 1 0 28 57 1 0 30 58 1 0 30 59 1 0 30 60 1 0 32 33 2 0 33 61 1 0 33 62 1 0 M END > Phyto_00944 > Tussilagone $$$$ Phyto_00945 SciTegic07211614013D 20 20 0 0 0 0 999 V2000 0.2645 -1.1980 -0.2765 C 0 0 1.6176 -1.2008 0.0018 C 0 0 2.2983 -0.0001 0.1421 C 0 0 1.6178 1.2007 0.0021 C 0 0 0.2646 1.1982 -0.2758 C 0 0 -0.4115 0.0002 -0.4152 C 0 0 -1.8874 0.0004 -0.7193 C 0 0 -2.6780 -0.0002 0.5906 C 0 0 -4.0776 0.0000 0.3022 O 0 0 3.6293 -0.0003 0.4164 O 0 0 -0.2658 -2.1324 -0.3862 H 0 0 2.1442 -2.1370 0.1144 H 0 0 2.1455 2.1368 0.1109 H 0 0 -0.2656 2.1328 -0.3846 H 0 0 -2.1396 0.8907 -1.2955 H 0 0 -2.1396 -0.8893 -1.2963 H 0 0 -2.4259 -0.8905 1.1667 H 0 0 -2.4259 0.8895 1.1676 H 0 0 -4.6411 -0.0004 1.0881 H 0 0 4.1928 -0.0003 -0.3695 H 0 0 1 6 1 0 1 2 2 0 1 11 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 13 1 0 5 6 2 0 5 14 1 0 6 7 1 0 7 8 1 0 7 15 1 0 7 16 1 0 8 9 1 0 8 17 1 0 8 18 1 0 9 19 1 0 10 20 1 0 M END > Phyto_00945 > Tyrosol $$$$ Phyto_00946 SciTegic07211614013D 18 19 0 0 0 0 999 V2000 1.1791 1.6906 0.0011 C 0 0 2.3636 1.0131 0.0095 C 0 0 2.3797 -0.3805 0.0163 C 0 0 1.1949 -1.0982 0.0150 C 0 0 -0.0179 -0.4258 0.0070 C 0 0 -0.0277 0.9814 0.0001 C 0 0 -1.3136 1.6820 -0.0084 C 0 0 -2.4500 0.9376 -0.0094 C 0 0 -2.3663 -0.4700 -0.0022 C 0 0 -3.3928 -1.1254 -0.0032 O 0 0 -1.1843 -1.1060 0.0052 O 0 0 3.5661 -1.0399 0.0299 O 0 0 1.1727 2.7705 -0.0037 H 0 0 3.2947 1.5604 0.0105 H 0 0 1.2157 -2.1780 0.0207 H 0 0 -1.3574 2.7611 -0.0142 H 0 0 -3.4149 1.4226 -0.0153 H 0 0 3.9156 -1.2389 -0.8495 H 0 0 1 6 1 0 1 2 2 0 1 13 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 15 1 0 5 11 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 12 18 1 0 M END > Phyto_00946 > Umbelliferone $$$$ Phyto_00947 SciTegic07211614013D 26 27 0 0 0 0 999 V2000 1.4379 -2.7993 0.9968 C 0 0 1.1984 -2.0593 -0.2019 O 0 0 0.7747 -0.7766 -0.0604 C 0 0 -0.5991 -0.4798 -0.0767 C 0 0 -1.5602 -1.5099 -0.2403 C 0 0 -2.8782 -1.1807 -0.2509 C 0 0 -3.2669 0.1653 -0.1009 C 0 0 -4.4506 0.4527 -0.1167 O 0 0 -2.3523 1.1377 0.0539 O 0 0 -1.0307 0.8520 0.0700 C 0 0 -0.0961 1.8623 0.2292 C 0 0 1.2572 1.5626 0.2444 C 0 0 1.6929 0.2463 0.1002 C 0 0 3.0252 -0.0336 0.1169 O 0 0 3.7037 -0.0352 -1.1408 C 0 0 2.1661 2.5596 0.4015 O 0 0 1.8124 -3.7910 0.7429 H 0 0 2.1764 -2.2768 1.6050 H 0 0 0.5077 -2.8946 1.5570 H 0 0 -1.2497 -2.5379 -0.3547 H 0 0 -3.6267 -1.9495 -0.3738 H 0 0 -0.4227 2.8857 0.3414 H 0 0 4.7668 -0.2140 -0.9799 H 0 0 3.2944 -0.8230 -1.7733 H 0 0 3.5672 0.9300 -1.6285 H 0 0 2.4631 2.9555 -0.4292 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 3 13 1 0 3 4 2 0 4 10 1 0 4 5 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 22 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 1 0 15 23 1 0 15 24 1 0 15 25 1 0 16 26 1 0 M END > Phyto_00947 > Umckalin $$$$ Phyto_00948 SciTegic07211614013D 51 55 0 0 0 0 999 V2000 3.3811 -3.1808 -0.0497 C 0 0 2.8798 -1.7527 -0.2737 C 0 0 1 0 0 0 2.1316 -1.7451 -1.0663 H 0 0 2.2664 -1.2114 1.0212 C 0 0 2 0 0 0 3.0456 -1.1537 1.7812 H 0 0 1.1805 -2.1643 1.5238 C 0 0 0.0771 -2.1492 0.5728 N 0 0 -1.0515 -3.0468 0.8673 C 0 0 -2.2122 -2.4667 0.0128 C 0 0 -1.8363 -0.9873 -0.1993 C 0 0 2 0 0 0 -0.5370 -0.7914 0.5720 C 0 0 2 0 0 0 -0.7372 -0.4651 1.5926 H 0 0 0.4548 0.1487 -0.0971 C 0 0 1.7267 0.1921 0.7630 C 0 0 2 0 0 0 1.4951 0.6707 1.7146 H 0 0 2.7691 1.0024 0.0371 C 0 0 3.7961 0.4332 -0.5998 C 0 0 3.9941 -0.8938 -0.6426 O 0 0 2.6566 2.4135 0.0300 C 0 0 3.4875 3.0871 -0.5497 O 0 0 1.6279 3.0114 0.6663 O 0 0 1.5769 4.4387 0.6183 C 0 0 -2.9206 -0.0715 0.2563 C 0 0 -3.5137 0.1136 1.4864 C 0 0 -4.5179 1.0727 1.5664 C 0 0 -4.9023 1.8048 0.4621 C 0 0 -4.3116 1.6245 -0.7794 C 0 0 -3.3025 0.6659 -0.8738 C 0 0 -2.5533 0.2839 -1.9735 N 0 0 -1.6636 -0.6860 -1.6674 C 0 0 -0.8774 -1.2122 -2.4263 O 0 0 2.5469 -3.8162 0.2479 H 0 0 3.8167 -3.5620 -0.9733 H 0 0 4.1367 -3.1817 0.7359 H 0 0 1.5851 -3.1736 1.5994 H 0 0 0.8268 -1.8341 2.5005 H 0 0 -0.8209 -4.0666 0.5592 H 0 0 -1.3001 -3.0149 1.9281 H 0 0 -2.2748 -2.9840 -0.9446 H 0 0 -3.1571 -2.5474 0.5502 H 0 0 0.0245 1.1476 -0.1684 H 0 0 0.6971 -0.2196 -1.0940 H 0 0 4.5032 1.0733 -1.1064 H 0 0 1.5090 4.7651 -0.4195 H 0 0 0.7033 4.7897 1.1675 H 0 0 2.4796 4.8499 1.0701 H 0 0 -3.2119 -0.4604 2.3500 H 0 0 -5.0074 1.2478 2.5131 H 0 0 -5.6861 2.5403 0.5677 H 0 0 -4.6198 2.2027 -1.6380 H 0 0 -2.6550 0.6671 -2.8588 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 2 18 1 0 2 4 1 0 4 5 1 0 4 14 1 0 4 6 1 0 6 7 1 0 6 35 1 0 6 36 1 0 7 11 1 0 7 8 1 0 8 9 1 0 8 37 1 0 8 38 1 0 9 10 1 0 9 39 1 0 9 40 1 0 10 30 1 0 10 11 1 0 10 23 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 41 1 0 13 42 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 17 43 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 44 1 0 22 45 1 0 22 46 1 0 23 28 1 0 23 24 2 0 24 25 1 0 24 47 1 0 25 26 2 0 25 48 1 0 26 27 1 0 26 49 1 0 27 28 2 0 27 50 1 0 28 29 1 0 29 30 1 0 29 51 1 0 30 31 2 0 M END > Phyto_00948 > Uncarine C $$$$ Phyto_00949 SciTegic07211614013D 51 55 0 0 0 0 999 V2000 -4.8776 -0.0978 -1.0836 C 0 0 -4.1516 -0.7285 0.1064 C 0 0 1 0 0 0 -4.7258 -1.5768 0.4792 H 0 0 -2.7563 -1.1995 -0.3292 C 0 0 2 0 0 0 -2.8544 -1.9576 -1.1062 H 0 0 -2.0431 -1.8023 0.8892 C 0 0 -0.6757 -2.1233 0.5052 N 0 0 0.1554 -2.7778 1.5286 C 0 0 1.6065 -2.5452 1.0240 C 0 0 1.5105 -1.2945 0.1290 C 0 0 1 0 0 0 0.0530 -0.8580 0.2079 C 0 0 1 0 0 0 -0.0843 -0.1416 1.0178 H 0 0 -0.5110 -0.3145 -1.0976 C 0 0 -1.9936 0.0001 -0.8822 C 0 0 2 0 0 0 -2.4217 0.2598 -1.8503 H 0 0 -2.1466 1.1817 0.0306 C 0 0 -3.0998 1.2422 0.9665 C 0 0 -3.9925 0.2578 1.1617 O 0 0 -1.2473 2.2671 -0.0999 C 0 0 -1.2620 3.1707 0.7147 O 0 0 -0.3738 2.2995 -1.1278 O 0 0 0.5044 3.4247 -1.1976 C 0 0 2.4556 -0.2285 0.5682 C 0 0 2.5790 0.4613 1.7546 C 0 0 3.5915 1.4120 1.8312 C 0 0 4.4331 1.6528 0.7650 C 0 0 4.3158 0.9639 -0.4324 C 0 0 3.3051 0.0066 -0.5225 C 0 0 2.9663 -0.8165 -1.5827 N 0 0 1.9196 -1.6183 -1.2864 C 0 0 1.4075 -2.4393 -2.0176 O 0 0 -4.9774 -0.8347 -1.8805 H 0 0 -5.8672 0.2351 -0.7706 H 0 0 -4.3054 0.7556 -1.4474 H 0 0 -2.0356 -1.0798 1.7053 H 0 0 -2.5585 -2.7093 1.2052 H 0 0 0.0075 -2.3078 2.5008 H 0 0 -0.0668 -3.8437 1.5790 H 0 0 1.9494 -3.4021 0.4442 H 0 0 2.2778 -2.3617 1.8629 H 0 0 -0.4038 -1.0616 -1.8840 H 0 0 0.0211 0.5946 -1.3780 H 0 0 -3.1570 2.1225 1.5895 H 0 0 1.1526 3.3262 -2.0684 H 0 0 -0.0828 4.3391 -1.2833 H 0 0 1.1131 3.4671 -0.2944 H 0 0 1.9190 0.2719 2.5883 H 0 0 3.7212 1.9736 2.7445 H 0 0 5.2060 2.4004 0.8659 H 0 0 4.9794 1.1606 -1.2615 H 0 0 3.4259 -0.8179 -2.4369 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 2 18 1 0 2 4 1 0 4 5 1 0 4 14 1 0 4 6 1 0 6 7 1 0 6 35 1 0 6 36 1 0 7 11 1 0 7 8 1 0 8 9 1 0 8 37 1 0 8 38 1 0 9 10 1 0 9 39 1 0 9 40 1 0 10 30 1 0 10 11 1 0 10 23 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 41 1 0 13 42 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 17 43 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 44 1 0 22 45 1 0 22 46 1 0 23 28 1 0 23 24 2 0 24 25 1 0 24 47 1 0 25 26 2 0 25 48 1 0 26 27 1 0 26 49 1 0 27 28 2 0 27 50 1 0 28 29 1 0 29 30 1 0 29 51 1 0 30 31 2 0 M END > Phyto_00949 > Uncarine D $$$$ Phyto_00950 SciTegic07211614013D 51 55 0 0 0 0 999 V2000 2.3927 -3.4968 -1.1603 C 0 0 2.1723 -2.0000 -0.9325 C 0 0 1 0 0 0 1.2873 -1.6717 -1.4776 H 0 0 1.9887 -1.7259 0.5630 C 0 0 2 0 0 0 2.9092 -1.9907 1.0833 H 0 0 0.8616 -2.5967 1.1205 C 0 0 -0.3956 -2.1604 0.5287 N 0 0 -1.5901 -2.9211 0.9307 C 0 0 -2.7656 -1.9687 0.5761 C 0 0 -2.1365 -0.5415 0.5808 C 0 0 1 0 0 0 -0.6857 -0.7721 0.9865 C 0 0 2 0 0 0 -0.5787 -0.6986 2.0687 H 0 0 0.3113 0.1450 0.2936 C 0 0 1.7218 -0.2376 0.7652 C 0 0 2 0 0 0 1.8246 -0.0012 1.8243 H 0 0 2.7252 0.5628 -0.0240 C 0 0 3.4391 0.0277 -1.0180 C 0 0 3.3349 -1.2576 -1.3925 O 0 0 2.9175 1.9277 0.2985 C 0 0 3.7226 2.5928 -0.3258 O 0 0 2.2078 2.4911 1.2983 O 0 0 2.4529 3.8726 1.5692 C 0 0 -2.2614 0.1281 -0.7452 C 0 0 -1.8121 -0.2229 -1.9997 C 0 0 -2.1067 0.6480 -3.0435 C 0 0 -2.8177 1.8108 -2.8299 C 0 0 -3.2738 2.1714 -1.5712 C 0 0 -2.9845 1.3072 -0.5149 C 0 0 -3.3105 1.4176 0.8260 N 0 0 -2.8492 0.3714 1.5466 C 0 0 -2.9826 0.1999 2.7398 O 0 0 3.2724 -3.8231 -0.6056 H 0 0 1.5192 -4.0495 -0.8143 H 0 0 2.5434 -3.6841 -2.2235 H 0 0 1.0443 -3.6403 0.8644 H 0 0 0.8168 -2.4881 2.2042 H 0 0 -1.6632 -3.8486 0.3629 H 0 0 -1.5707 -3.1283 2.0007 H 0 0 -3.1611 -2.2045 -0.4119 H 0 0 -3.5517 -2.0388 1.3279 H 0 0 0.2378 0.0192 -0.7866 H 0 0 0.1029 1.1817 0.5581 H 0 0 4.1353 0.6610 -1.5477 H 0 0 2.2270 4.4627 0.6811 H 0 0 1.8188 4.1993 2.3934 H 0 0 3.4998 4.0097 1.8399 H 0 0 -1.2557 -1.1337 -2.1651 H 0 0 -1.7716 0.4091 -4.0420 H 0 0 -3.0255 2.4594 -3.6681 H 0 0 -3.8297 3.0840 -1.4148 H 0 0 -3.8109 2.1579 1.2036 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 2 18 1 0 2 4 1 0 4 5 1 0 4 14 1 0 4 6 1 0 6 7 1 0 6 35 1 0 6 36 1 0 7 11 1 0 7 8 1 0 8 9 1 0 8 37 1 0 8 38 1 0 9 10 1 0 9 39 1 0 9 40 1 0 10 30 1 0 10 11 1 0 10 23 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 41 1 0 13 42 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 17 43 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 44 1 0 22 45 1 0 22 46 1 0 23 28 1 0 23 24 2 0 24 25 1 0 24 47 1 0 25 26 2 0 25 48 1 0 26 27 1 0 26 49 1 0 27 28 2 0 27 50 1 0 28 29 1 0 29 30 1 0 29 51 1 0 30 31 2 0 M END > Phyto_00950 > Uncarine E $$$$ Phyto_00951 SciTegic07211614013D 81 85 0 0 0 0 999 V2000 -5.3908 -3.1659 -0.8428 C 0 0 -4.9965 -1.8737 -0.1258 C 0 0 2 0 0 0 -5.3505 -1.8990 0.9022 H 0 0 -5.6071 -0.6756 -0.8567 C 0 0 -5.2343 0.6046 -0.1115 C 0 0 -3.7163 0.7706 -0.0512 C 0 0 2 0 0 0 -3.1473 0.9767 -1.4504 C 0 0 -1.6551 1.3014 -1.3914 C 0 0 -0.8633 0.2265 -0.6636 C 0 0 2 0 0 0 -1.5587 -0.2732 0.5665 C 0 0 -0.9260 -0.5878 1.6670 C 0 0 0.5549 -0.4489 1.8686 C 0 0 1.2524 -0.3392 0.5125 C 0 0 1 0 0 0 1.1342 -1.3246 0.0145 H 0 0 0.5562 0.7167 -0.3323 C 0 0 1 0 0 0 1.3111 1.0393 -1.6155 C 0 0 2.7942 1.3219 -1.3251 C 0 0 3.3805 0.0602 -0.6916 C 0 0 2 0 0 0 3.0135 -0.7904 -1.3197 H 0 0 2.7606 -0.1475 0.6841 C 0 0 2 0 0 0 3.3316 -1.4443 1.2872 C 0 0 4.8493 -1.3310 1.3935 C 0 0 5.4652 -1.1796 0.0091 C 0 0 1 0 0 0 5.2775 -2.0920 -0.5687 H 0 0 4.8896 0.0134 -0.7537 C 0 0 5.5451 1.3069 -0.2716 C 0 0 5.3040 -0.1781 -2.2346 C 0 0 6.8819 -1.0119 0.1372 O 0 0 3.0722 0.9950 1.6441 C 0 0 0.4036 2.0180 0.4745 C 0 0 -3.0650 -0.4549 0.5882 C 0 0 2 0 0 0 -3.3977 -0.5228 1.6363 H 0 0 -3.4689 -1.7320 -0.1385 C 0 0 1 0 0 0 -3.1421 -1.7054 -1.1758 H 0 0 -2.8598 -2.9521 0.5591 C 0 0 -0.7261 -0.9626 -1.6272 C 0 0 -3.4197 1.9830 0.8022 C 0 0 -2.7598 1.8672 1.8077 O 0 0 -3.8895 3.1880 0.4428 O 0 0 -4.9414 -4.0170 -0.3311 H 0 0 -6.4759 -3.2691 -0.8352 H 0 0 -5.0362 -3.1326 -1.8729 H 0 0 -5.2253 -0.6346 -1.8756 H 0 0 -6.6926 -0.7810 -0.8801 H 0 0 -5.6711 1.4639 -0.6210 H 0 0 -5.6276 0.5564 0.9063 H 0 0 -3.3093 0.0840 -2.0532 H 0 0 -3.6714 1.8130 -1.9268 H 0 0 -1.2859 1.3492 -2.4338 H 0 0 -1.5215 2.2936 -0.9773 H 0 0 -1.5155 -0.9725 2.4894 H 0 0 0.9179 -1.3483 2.3830 H 0 0 0.7485 0.4065 2.5065 H 0 0 1.2789 0.2212 -2.3308 H 0 0 0.8772 1.9288 -2.0814 H 0 0 2.8914 2.1845 -0.6817 H 0 0 3.2877 1.5284 -2.2778 H 0 0 2.9029 -1.5937 2.2770 H 0 0 3.0675 -2.2804 0.6411 H 0 0 5.2340 -2.2559 1.8495 H 0 0 5.1410 -0.5064 2.0361 H 0 0 6.5990 1.3059 -0.5499 H 0 0 5.0482 2.1601 -0.7334 H 0 0 5.4557 1.3775 0.8125 H 0 0 4.8942 -1.1165 -2.6081 H 0 0 4.9180 0.6494 -2.8298 H 0 0 6.3913 -0.2019 -2.3075 H 0 0 7.3255 -1.7437 0.5874 H 0 0 2.8078 1.9439 1.1775 H 0 0 2.4954 0.8674 2.5602 H 0 0 4.1361 0.9906 1.8811 H 0 0 1.3892 2.4358 0.6800 H 0 0 -0.1825 2.7352 -0.1001 H 0 0 -0.1039 1.8048 1.4153 H 0 0 -3.2171 -2.9985 1.5878 H 0 0 -3.1556 -3.8582 0.0304 H 0 0 -1.7730 -2.8677 0.5554 H 0 0 -1.7144 -1.2674 -1.9713 H 0 0 -0.1181 -0.6686 -2.4829 H 0 0 -0.2483 -1.7953 -1.1110 H 0 0 -3.6739 3.9332 1.0200 H 0 0 1 2 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 3 1 0 2 33 1 0 2 4 1 0 4 5 1 0 4 43 1 0 4 44 1 0 5 6 1 0 5 45 1 0 5 46 1 0 6 31 1 0 6 7 1 0 6 37 1 0 7 8 1 0 7 47 1 0 7 48 1 0 8 9 1 0 8 49 1 0 8 50 1 0 9 15 1 0 9 10 1 0 9 36 1 0 10 11 2 0 10 31 1 0 11 12 1 0 11 51 1 0 12 13 1 0 12 52 1 0 12 53 1 0 13 14 1 0 13 20 1 0 13 15 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 54 1 0 16 55 1 0 17 18 1 0 17 56 1 0 17 57 1 0 18 19 1 0 18 25 1 0 18 20 1 0 20 21 1 0 20 29 1 0 21 22 1 0 21 58 1 0 21 59 1 0 22 23 1 0 22 60 1 0 22 61 1 0 23 24 1 0 23 25 1 0 23 28 1 0 25 26 1 0 25 27 1 0 26 62 1 0 26 63 1 0 26 64 1 0 27 65 1 0 27 66 1 0 27 67 1 0 28 68 1 0 29 69 1 0 29 70 1 0 29 71 1 0 30 72 1 0 30 73 1 0 30 74 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 35 75 1 0 35 76 1 0 35 77 1 0 36 78 1 0 36 79 1 0 36 80 1 0 37 38 2 0 37 39 1 0 39 81 1 0 M END > Phyto_00951 > Ursolic acid $$$$ Phyto_00952 SciTegic07211614013D 57 57 0 0 0 0 999 V2000 10.7410 2.2289 0.8458 C 0 0 9.3035 2.1934 0.3230 C 0 0 8.8207 0.7431 0.2565 C 0 0 7.3832 0.7076 -0.2664 C 0 0 6.9004 -0.7427 -0.3329 C 0 0 5.4629 -0.7782 -0.8557 C 0 0 4.9874 -2.2067 -0.9212 C 0 0 3.8728 -2.5539 -0.3268 C 0 0 2.9804 -1.4998 0.2761 C 0 0 1.5557 -1.6737 -0.2541 C 0 0 0.6496 -0.6035 0.3579 C 0 0 -0.7750 -0.7774 -0.1723 C 0 0 -1.6811 0.2928 0.4398 C 0 0 -3.1057 0.1190 -0.0905 C 0 0 -4.0118 1.1891 0.5216 C 0 0 -5.4150 1.0179 -0.0007 C 0 0 -6.2782 0.1247 0.6126 C 0 0 -7.5735 -0.0313 0.1274 C 0 0 -7.9937 0.7072 -0.9666 C 0 0 -7.1270 1.5971 -1.5742 C 0 0 -5.8408 1.7520 -1.0925 C 0 0 -8.4247 -0.9065 0.7264 O 0 0 -5.8612 -0.5977 1.6867 O 0 0 11.0849 3.2621 0.8932 H 0 0 10.7762 1.7882 1.8421 H 0 0 11.3858 1.6617 0.1746 H 0 0 9.2683 2.6341 -0.6733 H 0 0 8.6586 2.7606 0.9942 H 0 0 8.8559 0.3024 1.2528 H 0 0 9.4655 0.1759 -0.4148 H 0 0 7.3480 1.1483 -1.2627 H 0 0 6.7384 1.2748 0.4049 H 0 0 6.9356 -1.1834 0.6634 H 0 0 7.5453 -1.3099 -1.0041 H 0 0 5.4277 -0.3375 -1.8520 H 0 0 4.8181 -0.2110 -0.1845 H 0 0 5.5654 -2.9442 -1.4582 H 0 0 3.5936 -3.5956 -0.2687 H 0 0 3.3510 -0.5114 0.0047 H 0 0 2.9791 -1.6021 1.3613 H 0 0 1.1851 -2.6622 0.0173 H 0 0 1.5570 -1.5714 -1.3393 H 0 0 1.0202 0.3850 0.0865 H 0 0 0.6484 -0.7058 1.4431 H 0 0 -1.1456 -1.7658 0.0991 H 0 0 -0.7738 -0.6751 -1.2575 H 0 0 -1.3105 1.2813 0.1684 H 0 0 -1.6823 0.1906 1.5250 H 0 0 -3.4763 -0.8695 0.1809 H 0 0 -3.1045 0.2212 -1.1757 H 0 0 -3.6412 2.1776 0.2502 H 0 0 -4.0131 1.0869 1.6068 H 0 0 -8.9981 0.5878 -1.3452 H 0 0 -7.4559 2.1725 -2.4269 H 0 0 -5.1655 2.4447 -1.5725 H 0 0 -8.3918 -1.8007 0.3597 H 0 0 -5.4611 -1.4477 1.4576 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 7 1 0 6 35 1 0 6 36 1 0 7 8 2 0 7 37 1 0 8 9 1 0 8 38 1 0 9 10 1 0 9 39 1 0 9 40 1 0 10 11 1 0 10 41 1 0 10 42 1 0 11 12 1 0 11 43 1 0 11 44 1 0 12 13 1 0 12 45 1 0 12 46 1 0 13 14 1 0 13 47 1 0 13 48 1 0 14 15 1 0 14 49 1 0 14 50 1 0 15 16 1 0 15 51 1 0 15 52 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 23 1 0 18 19 2 0 18 22 1 0 19 20 1 0 19 53 1 0 20 21 2 0 20 54 1 0 21 55 1 0 22 56 1 0 23 57 1 0 M END > Phyto_00952 > Urushiol (15:1) $$$$ Phyto_00953 SciTegic07211614013D 55 55 0 0 0 0 999 V2000 8.1171 -3.6467 0.1150 C 0 0 8.3781 -2.2885 -0.5393 C 0 0 7.8605 -1.1749 0.3734 C 0 0 8.1176 0.1629 -0.2711 C 0 0 7.1326 1.0107 -0.4357 C 0 0 5.7822 0.7234 0.1684 C 0 0 5.3338 1.9093 0.9830 C 0 0 4.1651 2.4558 0.7559 C 0 0 3.1994 1.8005 -0.1975 C 0 0 1.8436 1.6258 0.4897 C 0 0 0.8632 0.9605 -0.4783 C 0 0 -0.4926 0.7858 0.2089 C 0 0 -1.4730 0.1205 -0.7592 C 0 0 -2.8288 -0.0542 -0.0720 C 0 0 -3.8093 -0.7195 -1.0400 C 0 0 -5.1446 -0.8916 -0.3631 C 0 0 -6.0590 0.1489 -0.3604 C 0 0 -7.2914 -0.0132 0.2660 C 0 0 -7.5980 -1.2144 0.8841 C 0 0 -6.6807 -2.2492 0.8778 C 0 0 -5.4570 -2.0881 0.2558 C 0 0 -8.1927 1.0052 0.2709 O 0 0 -5.7536 1.3262 -0.9690 O 0 0 7.0461 -3.7743 0.2725 H 0 0 8.4858 -4.4400 -0.5352 H 0 0 8.6334 -3.6933 1.0738 H 0 0 7.8618 -2.2418 -1.4981 H 0 0 9.4491 -2.1609 -0.6968 H 0 0 8.3768 -1.2215 1.3322 H 0 0 6.7895 -1.3025 0.5308 H 0 0 9.1139 0.4227 -0.5972 H 0 0 7.2884 1.9156 -1.0044 H 0 0 5.8511 -0.1540 0.8114 H 0 0 5.0610 0.5354 -0.6270 H 0 0 5.9760 2.3086 1.7541 H 0 0 3.8937 3.3759 1.2520 H 0 0 3.5857 0.8249 -0.4925 H 0 0 3.0805 2.4267 -1.0817 H 0 0 1.4574 2.6014 0.7847 H 0 0 1.9625 0.9996 1.3739 H 0 0 1.2494 -0.0151 -0.7733 H 0 0 0.7443 1.5867 -1.3626 H 0 0 -0.8788 1.7614 0.5038 H 0 0 -0.3737 0.1596 1.0931 H 0 0 -1.0868 -0.8551 -1.0541 H 0 0 -1.5919 0.7467 -1.6434 H 0 0 -3.2151 0.9214 0.2230 H 0 0 -2.7099 -0.6804 0.8123 H 0 0 -3.4230 -1.6951 -1.3350 H 0 0 -3.9281 -0.0933 -1.9242 H 0 0 -8.5534 -1.3427 1.3711 H 0 0 -6.9211 -3.1853 1.3597 H 0 0 -4.7415 -2.8971 0.2569 H 0 0 -8.1090 1.6008 1.0281 H 0 0 -5.3207 1.9678 -0.3893 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 2 0 4 31 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 2 0 7 35 1 0 8 9 1 0 8 36 1 0 9 10 1 0 9 37 1 0 9 38 1 0 10 11 1 0 10 39 1 0 10 40 1 0 11 12 1 0 11 41 1 0 11 42 1 0 12 13 1 0 12 43 1 0 12 44 1 0 13 14 1 0 13 45 1 0 13 46 1 0 14 15 1 0 14 47 1 0 14 48 1 0 15 16 1 0 15 49 1 0 15 50 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 23 1 0 18 19 2 0 18 22 1 0 19 20 1 0 19 51 1 0 20 21 2 0 20 52 1 0 21 53 1 0 22 54 1 0 23 55 1 0 M END > Phyto_00953 > Urushiol (15:2) $$$$ Phyto_00954 SciTegic07211614013D 41 43 0 0 0 0 999 V2000 2.7687 3.3051 -0.5444 C 0 0 2.2933 1.9071 -0.2435 C 0 0 3.1457 0.8337 -0.4213 C 0 0 2.7043 -0.4721 -0.1391 C 0 0 1.3932 -0.6811 0.3269 C 0 0 0.5538 0.4184 0.4908 C 0 0 0.9956 1.6962 0.2126 C 0 0 0.1608 2.7517 0.3851 O 0 0 -0.7462 -0.1712 0.9809 C 0 0 2 0 0 0 -0.5855 -1.6144 0.4973 C 0 0 -1.6376 -2.2388 -0.0382 C 0 0 -2.8324 -1.5552 -0.3103 C 0 0 -2.9450 -0.1585 -0.1968 C 0 0 -1.9105 0.5985 0.4137 C 0 0 -1.9616 1.8104 0.4754 O 0 0 -4.0943 0.4955 -0.6926 C 0 0 -4.3214 0.5033 -1.8857 O 0 0 -5.0389 1.1838 0.2587 C 0 0 -3.9130 -2.2645 -0.6956 O 0 0 0.7332 -1.8259 0.6771 O 0 0 -0.7919 -0.1221 2.5095 C 0 0 3.6045 -1.6078 -0.3298 C 0 0 3.7080 -2.1232 -1.4238 O 0 0 4.4042 -2.1388 0.8319 C 0 0 4.4095 1.0394 -0.8681 O 0 0 2.5576 3.5442 -1.5866 H 0 0 2.2501 4.0124 0.1029 H 0 0 3.8422 3.3699 -0.3669 H 0 0 0.1983 3.1425 1.2689 H 0 0 -1.5689 -3.2930 -0.2624 H 0 0 -4.6287 1.1474 1.2679 H 0 0 -5.1666 2.2230 -0.0444 H 0 0 -6.0047 0.6788 0.2407 H 0 0 -3.8068 -3.2232 -0.7655 H 0 0 -1.7292 -0.5548 2.8590 H 0 0 0.0446 -0.6902 2.9164 H 0 0 -0.7235 0.9138 2.8419 H 0 0 3.7984 -2.8477 1.3963 H 0 0 5.2974 -2.6402 0.4593 H 0 0 4.6952 -1.3126 1.4806 H 0 0 4.4830 1.0896 -1.8310 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 7 1 0 2 3 2 0 3 4 1 0 3 25 1 0 4 5 2 0 4 22 1 0 5 20 1 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 8 29 1 0 9 14 1 0 9 10 1 0 9 21 1 0 10 11 2 0 10 20 1 0 11 12 1 0 11 30 1 0 12 13 2 0 12 19 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 2 0 16 18 1 0 18 31 1 0 18 32 1 0 18 33 1 0 19 34 1 0 21 35 1 0 21 36 1 0 21 37 1 0 22 23 2 0 22 24 1 0 24 38 1 0 24 39 1 0 24 40 1 0 25 41 1 0 M END > Phyto_00954 > (+)-Usnic acid $$$$ Phyto_00955 SciTegic07211614013D 39 40 0 0 0 0 999 V2000 1.9038 2.5366 0.0267 C 0 0 1.8389 1.0887 0.5167 C 0 0 2 0 0 0 1.6145 1.0805 1.5833 H 0 0 3.1919 0.4175 0.2818 C 0 0 3.1329 -1.0020 0.8547 C 0 0 1.9807 -1.7341 0.2285 C 0 0 0.9291 -1.1324 -0.2448 C 0 0 0.7385 0.3564 -0.2314 C 0 0 1 0 0 0 -0.6243 0.6875 0.3840 C 0 0 -1.7185 -0.0768 -0.3636 C 0 0 1 0 0 0 -1.6800 0.1782 -1.4227 H 0 0 -1.5036 -1.5819 -0.1955 C 0 0 -0.1766 -1.9834 -0.8463 C 0 0 -3.0659 0.3026 0.1947 C 0 0 -3.9675 0.8479 -0.5837 C 0 0 -3.3761 0.0548 1.6484 C 0 0 0.7291 0.8524 -1.6788 C 0 0 0.9477 3.0261 0.2118 H 0 0 2.6926 3.0660 0.5612 H 0 0 2.1175 2.5492 -1.0421 H 0 0 3.3992 0.3736 -0.7874 H 0 0 3.9752 0.9847 0.7845 H 0 0 2.9911 -0.9540 1.9344 H 0 0 4.0626 -1.5249 0.6303 H 0 0 2.0255 -2.8118 0.1726 H 0 0 -0.6295 0.3955 1.4342 H 0 0 -0.8090 1.7587 0.3033 H 0 0 -1.4772 -1.8288 0.8659 H 0 0 -2.3210 -2.1214 -0.6739 H 0 0 -0.2283 -1.8118 -1.9215 H 0 0 0.0238 -3.0370 -0.6515 H 0 0 -4.9331 1.1199 -0.1836 H 0 0 -3.7452 1.0256 -1.6256 H 0 0 -2.6693 0.6048 2.2697 H 0 0 -4.3897 0.3914 1.8662 H 0 0 -3.2937 -1.0111 1.8609 H 0 0 -0.0877 0.3758 -2.2209 H 0 0 0.5915 1.9336 -1.6914 H 0 0 1.6767 0.6012 -2.1551 H 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 8 1 0 2 4 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 23 1 0 5 24 1 0 6 7 2 0 6 25 1 0 7 13 1 0 7 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 26 1 0 9 27 1 0 10 11 1 0 10 12 1 0 10 14 1 0 12 13 1 0 12 28 1 0 12 29 1 0 13 30 1 0 13 31 1 0 14 15 2 0 14 16 1 0 15 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 16 36 1 0 17 37 1 0 17 38 1 0 17 39 1 0 M END > Phyto_00955 > Valencene $$$$ Phyto_00956 SciTegic07211614013D 39 40 0 0 0 0 999 V2000 2.8777 1.0674 1.4745 C 0 0 2.9330 1.2454 -0.0441 C 0 0 2 0 0 0 3.9467 1.5194 -0.3363 H 0 0 1.9719 2.3532 -0.4576 C 0 0 0.6050 1.8522 -0.8932 C 0 0 0.1225 0.6754 -0.0369 C 0 0 2 0 0 0 0.0518 0.9773 1.0081 H 0 0 1.1605 -0.4196 -0.1935 C 0 0 1.0751 -1.6747 0.1063 C 0 0 2.3912 -2.3812 -0.1398 C 0 0 3.4544 -1.2228 -0.2502 C 0 0 2.5483 -0.0709 -0.7229 C 0 0 2 0 0 0 2.5534 0.0229 -1.8088 H 0 0 -0.1686 -2.3445 0.6312 C 0 0 -1.2186 0.1942 -0.5277 C 0 0 -2.2904 0.3001 0.2541 C 0 0 -2.1410 0.7705 1.6779 C 0 0 -3.6196 -0.0417 -0.2712 C 0 0 -3.7401 -0.4211 -1.4195 O 0 0 -4.7052 0.0655 0.5207 O 0 0 3.5751 0.2852 1.7743 H 0 0 3.1514 2.0040 1.9603 H 0 0 1.8671 0.7862 1.7708 H 0 0 1.8410 3.0321 0.3850 H 0 0 2.4160 2.9080 -1.2840 H 0 0 -0.1136 2.6677 -0.8115 H 0 0 0.6598 1.5337 -1.9342 H 0 0 2.6334 -3.0360 0.6972 H 0 0 2.3493 -2.9500 -1.0687 H 0 0 4.2231 -1.4455 -0.9902 H 0 0 3.8994 -0.9987 0.7192 H 0 0 -0.7616 -2.7160 -0.2045 H 0 0 0.1118 -3.1773 1.2762 H 0 0 -0.7557 -1.6248 1.2017 H 0 0 -1.3099 -0.2367 -1.5138 H 0 0 -2.1475 1.8602 1.7031 H 0 0 -2.9685 0.3883 2.2756 H 0 0 -1.1989 0.4033 2.0850 H 0 0 -5.5581 -0.1705 0.1307 H 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 8 1 0 6 15 1 0 8 12 1 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 1 0 10 28 1 0 10 29 1 0 11 12 1 0 11 30 1 0 11 31 1 0 12 13 1 0 14 32 1 0 14 33 1 0 14 34 1 0 15 16 2 0 15 35 1 0 16 17 1 0 16 18 1 0 17 36 1 0 17 37 1 0 17 38 1 0 18 19 2 0 18 20 1 0 20 39 1 0 M END > Phyto_00956 > Valerenic acid $$$$ Phyto_00957 SciTegic07211614013D 20 20 0 0 0 0 999 V2000 1.9689 2.5673 0.0005 C 0 0 2.3193 1.1819 0.0088 O 0 0 1.2958 0.2863 0.0091 C 0 0 1.5664 -1.0814 0.0169 C 0 0 0.5240 -1.9986 0.0177 C 0 0 -0.7824 -1.5615 0.0053 C 0 0 -1.0610 -0.1919 0.0027 C 0 0 -0.0116 0.7315 0.0020 C 0 0 -2.4589 0.2779 -0.0048 C 0 0 -2.6995 1.4689 -0.0116 O 0 0 -3.4693 -0.6136 -0.0040 O 0 0 2.8524 -1.5174 0.0234 O 0 0 1.3854 2.7892 -0.8929 H 0 0 1.3781 2.7980 0.8870 H 0 0 2.8762 3.1715 0.0012 H 0 0 0.7378 -3.0572 0.0234 H 0 0 -1.5913 -2.2771 0.0018 H 0 0 -0.2226 1.7907 -0.0045 H 0 0 -4.3686 -0.2579 -0.0091 H 0 0 3.2279 -1.6479 -0.8581 H 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 5 16 1 0 6 7 1 0 6 17 1 0 7 8 2 0 7 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 19 1 0 12 20 1 0 M END > Phyto_00957 > Vanillic acid $$$$ Phyto_00958 SciTegic07211614013D 41 42 0 0 0 0 999 V2000 3.3338 -3.2443 1.2585 C 0 0 2.1049 -2.6247 0.8738 O 0 0 2.1814 -1.3675 0.3608 C 0 0 1.0207 -0.7042 -0.0348 C 0 0 -0.1854 -1.3149 0.0928 O 0 0 -1.3344 -0.5758 -0.3263 C 0 0 1 0 0 0 -1.2017 -0.2521 -1.3587 H 0 0 -2.5773 -1.4638 -0.2255 C 0 0 2 0 0 0 -2.6871 -1.8219 0.7982 H 0 0 -2.4409 -2.5784 -1.1092 O 0 0 -3.8121 -0.6470 -0.6186 C 0 0 1 0 0 0 -3.7246 -0.3314 -1.6583 H 0 0 -4.9854 -1.4465 -0.4570 O 0 0 -3.9038 0.5863 0.2852 C 0 0 2 0 0 0 -4.0422 0.2706 1.3193 H 0 0 -5.0111 1.3938 -0.1197 O 0 0 -2.6096 1.3951 0.1647 C 0 0 1 0 0 0 -2.4938 1.7449 -0.8612 H 0 0 -2.6690 2.5968 1.1099 C 0 0 -1.5139 3.4148 0.9135 O 0 0 -1.4982 0.5679 0.5147 O 0 0 1.0946 0.5816 -0.5536 C 0 0 2.3157 1.2057 -0.6852 C 0 0 3.4838 0.5447 -0.2955 C 0 0 4.7919 1.2113 -0.4352 C 0 0 4.8618 2.4592 -0.9389 O 0 0 5.8066 0.6354 -0.0960 O 0 0 3.4095 -0.7496 0.2272 C 0 0 3.1310 -4.2410 1.6504 H 0 0 3.9889 -3.3214 0.3908 H 0 0 3.8187 -2.6432 2.0276 H 0 0 -1.6750 -3.1380 -0.9212 H 0 0 -4.9917 -2.2493 -0.9961 H 0 0 -5.8650 0.9423 -0.0731 H 0 0 -3.5664 3.1792 0.9012 H 0 0 -2.6949 2.2464 2.1417 H 0 0 -1.4848 4.1971 1.4812 H 0 0 0.1927 1.0936 -0.8551 H 0 0 2.3703 2.2056 -1.0897 H 0 0 5.7412 2.8548 -1.0112 H 0 0 4.3098 -1.2639 0.5295 H 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 3 28 1 0 3 4 2 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 21 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 10 32 1 0 11 12 1 0 11 13 1 0 11 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 14 17 1 0 16 34 1 0 17 18 1 0 17 19 1 0 17 21 1 0 19 20 1 0 19 35 1 0 19 36 1 0 20 37 1 0 22 23 2 0 22 38 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 28 2 0 25 26 1 0 25 27 2 0 26 40 1 0 28 41 1 0 M END > Phyto_00958 > Vanillic acid 4-beta-D-glucoside $$$$ Phyto_00959 SciTegic07211614013D 19 19 0 0 0 0 999 V2000 2.1156 2.3654 0.0019 C 0 0 2.2144 0.9398 -0.0078 O 0 0 1.0482 0.2401 -0.0082 C 0 0 1.0719 -1.1545 -0.0179 C 0 0 -0.1167 -1.8735 -0.0187 C 0 0 -1.3249 -1.2133 -0.0042 C 0 0 -1.3572 0.1864 -0.0002 C 0 0 -0.1585 0.9103 0.0006 C 0 0 -2.6445 0.8933 0.0090 C 0 0 -3.6817 0.2645 0.0083 O 0 0 2.2600 -1.8111 -0.0270 O 0 0 1.5747 2.6982 -0.8840 H 0 0 1.5812 2.6865 0.8959 H 0 0 3.1157 2.7989 0.0011 H 0 0 -0.0931 -2.9532 -0.0259 H 0 0 -2.2473 -1.7750 -0.0003 H 0 0 -0.1781 1.9901 0.0085 H 0 0 -2.6675 1.9730 0.0210 H 0 0 2.6076 -2.0074 0.8538 H 0 0 1 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 15 1 0 6 7 1 0 6 16 1 0 7 8 2 0 7 9 1 0 8 17 1 0 9 10 2 0 9 18 1 0 11 19 1 0 M END > Phyto_00959 > Vanillin $$$$ Phyto_00960 SciTegic07211614013D 48 48 0 0 0 0 999 V2000 10.2193 0.3841 0.2273 C 0 0 8.8788 0.5140 0.9531 C 0 0 7.7419 0.1623 -0.0086 C 0 0 6.4013 0.2921 0.7173 C 0 0 5.2645 -0.0595 -0.2444 C 0 0 3.9239 0.0703 0.4815 C 0 0 2.7871 -0.2813 -0.4802 C 0 0 1.4465 -0.1515 0.2457 C 0 0 0.3268 -0.4978 -0.7015 C 0 0 0.5764 -0.8171 -1.8446 O 0 0 -0.9521 -0.4528 -0.2784 N 0 0 -2.0402 -0.7953 -1.1975 C 0 0 -3.3603 -0.6727 -0.4810 C 0 0 -4.0409 0.5305 -0.4901 C 0 0 -5.2547 0.6450 0.1682 C 0 0 -5.7860 -0.4533 0.8376 C 0 0 -5.0987 -1.6565 0.8428 C 0 0 -3.8908 -1.7654 0.1793 C 0 0 -6.9768 -0.3458 1.4855 O 0 0 -5.9253 1.8281 0.1605 O 0 0 -5.3197 2.9124 -0.5463 C 0 0 10.2393 1.0653 -0.6235 H 0 0 11.0292 0.6346 0.9124 H 0 0 10.3445 -0.6400 -0.1243 H 0 0 8.7536 1.5381 1.3046 H 0 0 8.8588 -0.1672 1.8039 H 0 0 7.8671 -0.8618 -0.3601 H 0 0 7.7619 0.8434 -0.8593 H 0 0 6.2762 1.3163 1.0688 H 0 0 6.3813 -0.3890 1.5681 H 0 0 5.3897 -1.0836 -0.5959 H 0 0 5.2845 0.6216 -1.0951 H 0 0 3.7988 1.0945 0.8330 H 0 0 3.9039 -0.6108 1.3322 H 0 0 2.9122 -1.3054 -0.8317 H 0 0 2.8071 0.3998 -1.3309 H 0 0 1.3214 0.8727 0.5972 H 0 0 1.4265 -0.8326 1.0964 H 0 0 -1.1517 -0.1975 0.6359 H 0 0 -2.0244 -0.1150 -2.0489 H 0 0 -1.9109 -1.8193 -1.5482 H 0 0 -3.6266 1.3813 -1.0107 H 0 0 -5.5088 -2.5103 1.3616 H 0 0 -3.3583 -2.7050 0.1805 H 0 0 -7.7438 -0.5591 0.9367 H 0 0 -4.3449 3.1310 -0.1103 H 0 0 -5.1961 2.6391 -1.5942 H 0 0 -5.9564 3.7942 -0.4735 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 7 35 1 0 7 36 1 0 8 9 1 0 8 37 1 0 8 38 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 39 1 0 12 13 1 0 12 40 1 0 12 41 1 0 13 18 1 0 13 14 2 0 14 15 1 0 14 42 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 19 1 0 17 18 2 0 17 43 1 0 18 44 1 0 19 45 1 0 20 21 1 0 21 46 1 0 21 47 1 0 21 48 1 0 M END > Phyto_00960 > N-Vanillylnonamide $$$$ Phyto_00961 SciTegic07211614013D 26 28 0 0 0 0 999 V2000 -3.2201 0.4176 -0.8530 C 0 0 -2.2893 1.5467 -0.3642 C 0 0 -1.0375 0.9110 0.0419 N 0 0 0.1739 1.5801 0.5406 C 0 0 1.3577 0.6919 0.2349 C 0 0 2.6261 1.2367 0.2224 C 0 0 3.7253 0.4361 -0.0308 C 0 0 3.5612 -0.9170 -0.2667 C 0 0 2.2990 -1.4729 -0.2602 C 0 0 1.1823 -0.6669 -0.0246 C 0 0 -0.0697 -1.2327 -0.0690 N 0 0 -1.1127 -0.4541 -0.0916 C 0 0 -2.5571 -0.8516 -0.2686 C 0 0 1 0 0 0 -2.6422 -1.6840 -0.9671 H 0 0 -3.1417 -1.1925 0.9900 O 0 0 -3.2386 0.3768 -1.9421 H 0 0 -4.2260 0.5464 -0.4534 H 0 0 -2.7397 2.0603 0.4851 H 0 0 -2.1037 2.2537 -1.1728 H 0 0 0.0947 1.7309 1.6172 H 0 0 0.2958 2.5414 0.0413 H 0 0 2.7605 2.2916 0.4104 H 0 0 4.7148 0.8688 -0.0446 H 0 0 4.4232 -1.5395 -0.4560 H 0 0 2.1735 -2.5301 -0.4417 H 0 0 -2.7201 -1.9441 1.4287 H 0 0 1 13 1 0 1 2 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 18 1 0 2 19 1 0 3 12 1 0 3 4 1 0 4 5 1 0 4 20 1 0 4 21 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 22 1 0 7 8 2 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 2 0 9 25 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 26 1 0 M END > Phyto_00961 > Vasicine $$$$ Phyto_00962 SciTegic07211614013D 25 27 0 0 0 0 999 V2000 -3.3812 -0.4120 -0.1614 C 0 0 -2.3470 -1.5154 0.1423 C 0 0 -1.0344 -0.8483 0.1075 N 0 0 -1.1704 0.5009 0.2135 C 0 0 -0.1445 1.3101 0.2241 N 0 0 1.1294 0.8693 0.1074 C 0 0 2.2149 1.7475 0.0996 C 0 0 3.4933 1.2510 -0.0233 C 0 0 3.7184 -0.1142 -0.1390 C 0 0 2.6636 -1.0010 -0.1333 C 0 0 1.3623 -0.5186 -0.0165 C 0 0 0.1962 -1.4107 -0.0100 C 0 0 0.3283 -2.6168 -0.1066 O 0 0 -2.6447 0.8549 0.3243 C 0 0 1 0 0 0 -2.9085 1.0757 1.3586 H 0 0 -2.9558 1.9669 -0.5175 O 0 0 -3.5894 -0.3563 -1.2299 H 0 0 -4.2986 -0.5709 0.4052 H 0 0 -2.3937 -2.2952 -0.6179 H 0 0 -2.5273 -1.9410 1.1295 H 0 0 2.0525 2.8114 0.1900 H 0 0 4.3315 1.9320 -0.0294 H 0 0 4.7286 -0.4842 -0.2340 H 0 0 2.8445 -2.0620 -0.2232 H 0 0 -2.5199 2.7903 -0.2585 H 0 0 1 14 1 0 1 2 1 0 1 17 1 0 1 18 1 0 2 3 1 0 2 19 1 0 2 20 1 0 3 12 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 6 11 1 0 6 7 2 0 7 8 1 0 7 21 1 0 8 9 2 0 8 22 1 0 9 10 1 0 9 23 1 0 10 11 2 0 10 24 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 16 1 0 16 25 1 0 M END > Phyto_00962 > Vasicinone $$$$ Phyto_00963 SciTegic07211614013D 69 73 0 0 0 0 999 V2000 7.0967 2.9897 0.3158 C 0 0 6.1623 1.9296 -0.2706 C 0 0 1 0 0 0 6.1294 2.0332 -1.3552 H 0 0 6.6784 0.5350 0.0943 C 0 0 5.7059 -0.5178 -0.4446 C 0 0 2 0 0 0 5.6652 -0.4529 -1.5319 H 0 0 4.3127 -0.2623 0.1349 C 0 0 1 0 0 0 4.3513 -0.3408 1.2214 H 0 0 3.8635 1.0839 -0.2426 N 0 0 4.7559 2.1141 0.3039 C 0 0 3.3330 -1.3000 -0.4167 C 0 0 1 0 0 0 3.3749 -1.2963 -1.5059 H 0 0 3.7134 -2.6876 0.1036 C 0 0 1.9355 -0.9605 0.0335 C 0 0 0.9577 -0.7066 -0.9200 C 0 0 -0.3069 -0.3950 -0.4609 C 0 0 -0.5923 -0.3330 0.9122 C 0 0 0.3875 -0.5948 1.8531 C 0 0 1.6554 -0.9091 1.3834 C 0 0 -2.0164 0.0621 1.0680 C 0 0 2 0 0 0 -2.0947 1.1487 1.1042 H 0 0 -2.8011 -0.5293 2.2156 C 0 0 -4.2327 -0.0754 2.0367 C 0 0 -4.7423 0.2853 0.8914 C 0 0 -6.1801 0.7710 0.8750 C 0 0 -6.9427 0.0228 -0.2211 C 0 0 2 0 0 0 -6.9874 -1.0380 0.0257 H 0 0 -6.2166 0.2071 -1.5553 C 0 0 -4.8349 -0.4424 -1.4775 C 0 0 -3.9878 0.2689 -0.4181 C 0 0 2 0 0 0 -2.6738 -0.4529 -0.2394 C 0 0 1 0 0 0 -2.8325 -1.5306 -0.2025 H 0 0 -1.5676 -0.1042 -1.2495 C 0 0 -3.7207 1.7082 -0.8630 C 0 0 -8.2684 0.5465 -0.3228 O 0 0 1.2658 -0.7626 -2.3941 C 0 0 6.1508 -1.8203 -0.0607 O 0 0 8.0990 2.8556 -0.0910 H 0 0 6.7288 3.9822 0.0557 H 0 0 7.1280 2.8865 1.4004 H 0 0 6.7489 0.4448 1.1783 H 0 0 7.6626 0.3824 -0.3487 H 0 0 3.7823 1.1702 -1.2446 H 0 0 4.7924 2.0243 1.3896 H 0 0 4.3797 3.1008 0.0335 H 0 0 3.8461 -2.6465 1.1847 H 0 0 2.9213 -3.3962 -0.1386 H 0 0 4.6438 -3.0088 -0.3646 H 0 0 0.1745 -0.5557 2.9112 H 0 0 2.4423 -1.1192 2.0926 H 0 0 -2.4107 -0.1685 3.1672 H 0 0 -2.7465 -1.6173 2.1780 H 0 0 -4.8703 -0.0486 2.9080 H 0 0 -6.2017 1.8412 0.6693 H 0 0 -6.6446 0.5755 1.8415 H 0 0 -6.1067 1.2710 -1.7652 H 0 0 -6.7945 -0.2625 -2.3514 H 0 0 -4.3428 -0.3649 -2.4471 H 0 0 -4.9429 -1.4934 -1.2096 H 0 0 -1.6158 0.9481 -1.5294 H 0 0 -1.6289 -0.7416 -2.1316 H 0 0 -3.1777 1.7015 -1.8082 H 0 0 -4.6687 2.2304 -0.9924 H 0 0 -3.1253 2.2182 -0.1056 H 0 0 -8.7876 0.4630 0.4887 H 0 0 1.0941 -1.7738 -2.7630 H 0 0 2.3078 -0.4880 -2.5582 H 0 0 0.6183 -0.0665 -2.9273 H 0 0 7.0290 -2.0501 -0.3940 H 0 0 1 2 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 3 1 0 2 10 1 0 2 4 1 0 4 5 1 0 4 41 1 0 4 42 1 0 5 6 1 0 5 7 1 0 5 37 1 0 7 8 1 0 7 9 1 0 7 11 1 0 9 10 1 0 9 43 1 0 10 44 1 0 10 45 1 0 11 12 1 0 11 13 1 0 11 14 1 0 13 46 1 0 13 47 1 0 13 48 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 36 1 0 16 33 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 18 49 1 0 19 50 1 0 20 21 1 0 20 31 1 0 20 22 1 0 22 23 1 0 22 51 1 0 22 52 1 0 23 24 2 0 23 53 1 0 24 30 1 0 24 25 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 27 1 0 26 28 1 0 26 35 1 0 28 29 1 0 28 56 1 0 28 57 1 0 29 30 1 0 29 58 1 0 29 59 1 0 30 31 1 0 30 34 1 0 31 32 1 0 31 33 1 0 33 60 1 0 33 61 1 0 34 62 1 0 34 63 1 0 34 64 1 0 35 65 1 0 36 66 1 0 36 67 1 0 36 68 1 0 37 69 1 0 M END > Phyto_00963 > Veratramine $$$$ Phyto_00964 SciTegic07211614013D 99106 0 0 0 0 999 V2000 4.9025 4.7610 0.1792 C 0 0 5.8122 4.2382 -0.9344 C 0 0 1 0 0 0 6.0299 5.0429 -1.6367 H 0 0 7.1196 3.7170 -0.3281 C 0 0 6.7918 2.5714 0.6305 C 0 0 6.0449 1.4612 -0.1166 C 0 0 1 0 0 0 6.6871 1.0505 -0.8958 H 0 0 5.6642 0.3694 0.9388 C 0 0 1 0 0 0 4.8730 -0.7348 0.2354 C 0 0 1 0 0 0 4.4296 -1.7741 1.2730 C 0 0 2 0 0 0 5.3028 -2.1766 1.7864 H 0 0 3.6983 -2.8985 0.5416 C 0 0 2.4913 -2.3846 -0.2039 C 0 0 1 0 0 0 1.4422 -1.7660 0.7155 C 0 0 2 0 0 0 1.8923 -1.0462 1.3992 H 0 0 0.5342 -2.7460 1.4457 C 0 0 -0.5977 -1.9270 2.1262 C 0 0 -1.3311 -1.0523 1.1049 C 0 0 1 0 0 0 -2.2078 -0.5578 1.5233 H 0 0 -0.3068 -0.0550 0.4696 C 0 0 1 0 0 0 0.5162 -1.0610 -0.3296 C 0 0 1 0 0 0 1.4259 -0.5601 -1.4256 C 0 0 2.8218 -1.2041 -1.1511 C 0 0 1 0 0 0 3.6421 -0.1365 -0.4228 C 0 0 2 0 0 0 3.0313 0.3165 0.3582 H 0 0 4.0573 0.9496 -1.4147 C 0 0 4.8212 1.9992 -0.7222 N 0 0 5.1192 3.0884 -1.6655 C 0 0 3.4600 -1.6422 -2.3524 O 0 0 -0.3799 -2.0825 -0.8028 O 0 0 -1.6544 -1.9167 -0.1463 C 0 0 2 0 0 0 -2.5363 -1.0631 -1.0723 C 0 0 2 0 0 0 -2.9072 -1.6755 -1.8941 H 0 0 -1.6818 0.0817 -1.6254 C 0 0 -1.0741 0.8754 -0.4690 C 0 0 -3.6549 -0.5209 -0.3219 O 0 0 -4.7907 -0.2797 -1.0056 C 0 0 -4.8449 -0.5158 -2.1962 O 0 0 -5.9680 0.2711 -0.3088 C 0 0 -7.1471 0.5220 -1.0165 C 0 0 -8.2470 1.0373 -0.3590 C 0 0 -8.1797 1.3061 1.0073 C 0 0 -7.0086 1.0564 1.7104 C 0 0 -5.9093 0.5379 1.0619 C 0 0 -9.2619 1.8127 1.6522 O 0 0 -9.1240 2.0645 3.0520 C 0 0 -9.3959 1.2822 -1.0444 O 0 0 -9.3941 0.9828 -2.4417 C 0 0 -2.2709 -3.1598 0.1952 O 0 0 0.5098 0.7086 1.5142 C 0 0 1.9025 -3.4491 -0.9536 O 0 0 3.5513 -1.1650 2.2214 O 0 0 5.6838 -1.3565 -0.7637 O 0 0 6.9489 -0.2207 1.5240 C 0 0 4.8741 0.9199 1.9945 O 0 0 5.4045 5.5709 0.7083 H 0 0 3.9734 5.1311 -0.2543 H 0 0 4.6814 3.9533 0.8769 H 0 0 7.6155 4.5198 0.2174 H 0 0 7.7719 3.3539 -1.1224 H 0 0 6.1667 2.9458 1.4413 H 0 0 7.7168 2.1701 1.0445 H 0 0 3.3766 -3.6449 1.2678 H 0 0 4.3827 -3.3642 -0.1675 H 0 0 0.1108 -3.4559 0.7350 H 0 0 1.1041 -3.2807 2.2055 H 0 0 -0.1685 -1.2875 2.8976 H 0 0 -1.3125 -2.6075 2.5889 H 0 0 1.0510 -0.8765 -2.3989 H 0 0 1.4991 0.5267 -1.3857 H 0 0 4.6756 0.5083 -2.1964 H 0 0 3.1665 1.3893 -1.8634 H 0 0 5.7724 2.7152 -2.4542 H 0 0 4.1901 3.4484 -2.1075 H 0 0 3.6407 -0.9320 -2.9833 H 0 0 -2.3053 0.7407 -2.2295 H 0 0 -0.8829 -0.3280 -2.2435 H 0 0 -1.8706 1.3708 0.0862 H 0 0 -0.3933 1.6280 -0.8666 H 0 0 -7.1978 0.3137 -2.0750 H 0 0 -6.9606 1.2660 2.7688 H 0 0 -5.0009 0.3411 1.6119 H 0 0 -10.0587 2.4667 3.4427 H 0 0 -8.8855 1.1338 3.5668 H 0 0 -8.3225 2.7852 3.2143 H 0 0 -10.3686 1.2241 -2.8662 H 0 0 -8.6248 1.5737 -2.9389 H 0 0 -9.1875 -0.0777 -2.5858 H 0 0 -2.4821 -3.7165 -0.5667 H 0 0 0.9519 0.0023 2.2170 H 0 0 1.3009 1.2702 1.0175 H 0 0 -0.1417 1.3971 2.0524 H 0 0 1.6697 -4.2227 -0.4221 H 0 0 3.2188 -1.7725 2.8963 H 0 0 6.4875 -1.7682 -0.4179 H 0 0 7.5517 -0.6461 0.7217 H 0 0 7.5139 0.5649 2.0256 H 0 0 6.6961 -1.0012 2.2417 H 0 0 5.3128 1.6277 2.4861 H 0 0 1 2 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 3 1 0 2 28 1 0 2 4 1 0 4 5 1 0 4 59 1 0 4 60 1 0 5 6 1 0 5 61 1 0 5 62 1 0 6 7 1 0 6 27 1 0 6 8 1 0 8 9 1 0 8 54 1 0 8 55 1 0 9 24 1 0 9 10 1 0 9 53 1 0 10 11 1 0 10 12 1 0 10 52 1 0 12 13 1 0 12 63 1 0 12 64 1 0 13 23 1 0 13 14 1 0 13 51 1 0 14 15 1 0 14 21 1 0 14 16 1 0 16 17 1 0 16 65 1 0 16 66 1 0 17 18 1 0 17 67 1 0 17 68 1 0 18 19 1 0 18 31 1 0 18 20 1 0 20 35 1 0 20 21 1 0 20 50 1 0 21 22 1 0 21 30 1 0 22 23 1 0 22 69 1 0 22 70 1 0 23 24 1 0 23 29 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 71 1 0 26 72 1 0 27 28 1 0 28 73 1 0 28 74 1 0 29 75 1 0 30 31 1 0 31 32 1 0 31 49 1 0 32 33 1 0 32 34 1 0 32 36 1 0 34 35 1 0 34 76 1 0 34 77 1 0 35 78 1 0 35 79 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 44 1 0 39 40 2 0 40 41 1 0 40 80 1 0 41 42 2 0 41 47 1 0 42 43 1 0 42 45 1 0 43 44 2 0 43 81 1 0 44 82 1 0 45 46 1 0 46 83 1 0 46 84 1 0 46 85 1 0 47 48 1 0 48 86 1 0 48 87 1 0 48 88 1 0 49 89 1 0 50 90 1 0 50 91 1 0 50 92 1 0 51 93 1 0 52 94 1 0 53 95 1 0 54 96 1 0 54 97 1 0 54 98 1 0 55 99 1 0 M END > Phyto_00964 > Veratridine $$$$ Phyto_00965 SciTegic07211614013D 80 83 0 0 0 0 999 V2000 3.1199 -2.4287 2.6563 C 0 0 2.6104 -2.7338 1.2462 C 0 0 1 0 0 0 2.5012 -1.8029 0.6898 H 0 0 3.6102 -3.6437 0.5279 C 0 0 1 0 0 0 3.7516 -4.5579 1.1044 H 0 0 3.0648 -3.9931 -0.8602 C 0 0 2 0 0 0 2.9711 -3.0842 -1.4546 H 0 0 1.6890 -4.6486 -0.7060 C 0 0 2 0 0 0 1.2691 -4.8504 -1.6914 H 0 0 0.7634 -3.6999 0.0600 C 0 0 1 0 0 0 -0.2044 -4.1786 0.2099 H 0 0 1.3439 -3.3911 1.3288 O 0 0 0.5885 -2.4961 -0.6898 O 0 0 -0.3501 -1.5845 -0.1152 C 0 0 2 0 0 0 -0.3501 -1.6945 0.9693 H 0 0 -1.7508 -1.8800 -0.6602 C 0 0 2 0 0 0 -1.7395 -1.8193 -1.7484 H 0 0 -2.7354 -0.8500 -0.1004 C 0 0 1 0 0 0 -2.7774 -0.9397 0.9851 H 0 0 -2.3000 0.4645 -0.4536 O 0 0 -1.0164 0.8138 0.0683 C 0 0 1 0 0 0 -1.0357 0.7460 1.1560 H 0 0 0.0373 -0.1494 -0.4847 C 0 0 1 0 0 0 0.0866 -0.0532 -1.5693 H 0 0 1.3122 0.1618 0.0808 O 0 0 2.0788 1.0487 -0.5874 C 0 0 1.6743 1.5439 -1.6223 O 0 0 3.3555 1.4034 -0.0834 C 0 0 4.1230 2.2915 -0.7524 C 0 0 5.4464 2.6592 -0.2299 C 0 0 6.2433 3.5791 -0.9215 C 0 0 7.4859 3.9206 -0.4255 C 0 0 7.9444 3.3497 0.7612 C 0 0 7.1544 2.4373 1.4483 C 0 0 5.9114 2.0949 0.9637 C 0 0 9.1671 3.6873 1.2468 O 0 0 8.2631 4.8136 -1.0949 O 0 0 -0.6683 2.2444 -0.3477 C 0 0 -1.5845 3.1546 0.2641 O 0 0 -4.0340 -1.0852 -0.6485 O 0 0 -5.0552 -0.2466 -0.1045 C 0 0 -6.3956 -0.5841 -0.7605 C 0 0 -7.4724 0.3003 -0.1867 C 0 0 -7.7522 1.5183 -0.7778 C 0 0 -8.7457 2.3303 -0.2546 C 0 0 -9.4562 1.9192 0.8690 C 0 0 -9.1671 0.6995 1.4598 C 0 0 -8.1748 -0.1058 0.9328 C 0 0 -10.4324 2.7124 1.3859 O 0 0 -9.0254 3.5266 -0.8377 O 0 0 -2.1524 -3.1915 -0.2593 O 0 0 1.8221 -5.8736 0.0177 O 0 0 3.9569 -4.9012 -1.5097 O 0 0 4.8611 -2.9661 0.3928 O 0 0 4.0861 -1.9282 2.5930 H 0 0 2.4079 -1.7808 3.1676 H 0 0 3.2286 -3.3597 3.2127 H 0 0 3.7146 0.9638 0.8354 H 0 0 3.7639 2.7311 -1.6712 H 0 0 5.8873 4.0203 -1.8407 H 0 0 7.5138 1.9985 2.3674 H 0 0 5.2973 1.3885 1.5025 H 0 0 9.1564 4.4460 1.8463 H 0 0 8.1231 5.7330 -0.8300 H 0 0 0.3464 2.4795 -0.0266 H 0 0 -0.7363 2.3343 -1.4319 H 0 0 -1.4232 4.0823 0.0440 H 0 0 -4.8089 0.7976 -0.2974 H 0 0 -5.1254 -0.4106 0.9708 H 0 0 -6.6418 -1.6282 -0.5675 H 0 0 -6.3253 -0.4201 -1.8358 H 0 0 -7.1996 1.8349 -1.6500 H 0 0 -9.7168 0.3783 2.3321 H 0 0 -7.9502 -1.0560 1.3944 H 0 0 -11.3102 2.5483 1.0149 H 0 0 -9.7018 3.4796 -1.5271 H 0 0 -3.0339 -3.4440 -0.5662 H 0 0 0.9871 -6.3410 0.1568 H 0 0 3.6694 -5.1709 -2.3927 H 0 0 5.2649 -2.7143 1.2346 H 0 0 1 2 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 54 1 0 6 7 1 0 6 8 1 0 6 53 1 0 8 9 1 0 8 10 1 0 8 52 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 23 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 51 1 0 18 19 1 0 18 20 1 0 18 40 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 38 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 28 58 1 0 29 30 1 0 29 59 1 0 30 35 1 0 30 31 2 0 31 32 1 0 31 60 1 0 32 33 2 0 32 37 1 0 33 34 1 0 33 36 1 0 34 35 2 0 34 61 1 0 35 62 1 0 36 63 1 0 37 64 1 0 38 39 1 0 38 65 1 0 38 66 1 0 39 67 1 0 40 41 1 0 41 42 1 0 41 68 1 0 41 69 1 0 42 43 1 0 42 70 1 0 42 71 1 0 43 48 1 0 43 44 2 0 44 45 1 0 44 72 1 0 45 46 2 0 45 50 1 0 46 47 1 0 46 49 1 0 47 48 2 0 47 73 1 0 48 74 1 0 49 75 1 0 50 76 1 0 51 77 1 0 52 78 1 0 53 79 1 0 54 80 1 0 M END > Phyto_00965 > Verbascoside $$$$ Phyto_00966 SciTegic07211614013D 51 53 0 0 0 0 999 V2000 -1.8634 -3.9649 0.2995 C 0 0 -2.3316 -2.5556 -0.0688 C 0 0 1 0 0 0 -2.2461 -2.3911 -1.1430 H 0 0 -3.7939 -2.3021 0.4117 C 0 0 -3.8529 -0.8768 0.9201 C 0 0 -4.8222 -0.3203 1.3776 O 0 0 -2.4666 -0.2758 0.7493 C 0 0 1 0 0 0 -2.2146 0.3830 1.5803 H 0 0 -1.5221 -1.4939 0.7092 C 0 0 2 0 0 0 -1.2897 -1.8408 1.7161 H 0 0 -0.2483 -1.1472 -0.0536 C 0 0 1 0 0 0 0.4023 -2.0210 -0.0906 H 0 0 -0.5897 -0.7400 -1.4051 O 0 0 -1.5309 0.2122 -1.5277 C 0 0 -2.4233 0.4607 -0.5687 C 0 0 -3.3771 1.4823 -0.7928 C 0 0 -3.3671 2.1053 -1.8378 O 0 0 -4.2975 1.7652 0.1524 O 0 0 -5.2293 2.8081 -0.1409 C 0 0 0.4281 -0.0774 0.6098 O 0 0 1.6959 0.2517 0.0385 C 0 0 1 0 0 0 1.5715 0.4667 -1.0228 H 0 0 2.2701 1.4825 0.7449 C 0 0 1 0 0 0 2.3567 1.2823 1.8128 H 0 0 3.6550 1.7927 0.1684 C 0 0 2 0 0 0 3.5624 2.0415 -0.8888 H 0 0 4.5503 0.5601 0.3283 C 0 0 1 0 0 0 4.6829 0.3413 1.3878 H 0 0 3.8879 -0.6351 -0.3620 C 0 0 2 0 0 0 3.7926 -0.4318 -1.4286 H 0 0 2.5917 -0.8500 0.1998 O 0 0 4.7471 -1.8841 -0.1553 C 0 0 4.1910 -2.9726 -0.8956 O 0 0 5.8225 0.8130 -0.2712 O 0 0 4.2288 2.8969 0.8708 O 0 0 1.4046 2.6002 0.5360 O 0 0 -2.0038 -4.1267 1.3683 H 0 0 -2.4452 -4.6985 -0.2585 H 0 0 -0.8076 -4.0735 0.0512 H 0 0 -4.0456 -2.9948 1.2148 H 0 0 -4.4863 -2.4297 -0.4205 H 0 0 -1.5656 0.7964 -2.4354 H 0 0 -4.6899 3.7396 -0.3125 H 0 0 -5.7973 2.5474 -1.0340 H 0 0 -5.9115 2.9329 0.7000 H 0 0 5.7615 -1.6889 -0.5030 H 0 0 4.7688 -2.1389 0.9043 H 0 0 4.6857 -3.7992 -0.8110 H 0 0 6.2973 1.5619 0.1146 H 0 0 3.7091 3.7106 0.8165 H 0 0 0.5074 2.4712 0.8728 H 0 0 1 2 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 3 1 0 2 9 1 0 2 4 1 0 4 5 1 0 4 40 1 0 4 41 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 15 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 20 1 0 13 14 1 0 14 15 2 0 14 42 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 43 1 0 19 44 1 0 19 45 1 0 20 21 1 0 21 22 1 0 21 31 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 36 1 0 25 26 1 0 25 27 1 0 25 35 1 0 27 28 1 0 27 29 1 0 27 34 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 1 0 32 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 M END > Phyto_00966 > Verbenalin $$$$ Phyto_00967 SciTegic07211614013D 25 26 0 0 0 0 999 V2000 2.0211 2.1712 -0.0731 C 0 0 1.1543 0.9500 0.0949 C 0 0 1.6171 -0.2780 -0.2002 C 0 0 0.6681 -1.3944 0.0112 C 0 0 0.9773 -2.5535 -0.1702 O 0 0 -0.7267 -0.9839 0.4740 C 0 0 1 0 0 0 -1.4410 -1.7985 0.5935 H 0 0 -0.5954 -0.0041 1.6618 C 0 0 -0.2703 1.0629 0.6021 C 0 0 2 0 0 0 -0.5932 2.0765 0.8394 H 0 0 -1.2186 0.2477 -0.3150 C 0 0 -0.8047 0.2448 -1.7879 C 0 0 -2.7021 0.5615 -0.1106 C 0 0 2.5656 2.3604 0.8520 H 0 0 2.7300 2.0048 -0.8843 H 0 0 1.3949 3.0317 -0.3086 H 0 0 2.6200 -0.4403 -0.5666 H 0 0 -1.5310 0.1728 2.1922 H 0 0 0.2365 -0.2298 2.3290 H 0 0 -1.4688 -0.4113 -2.3507 H 0 0 -0.8714 1.2573 -2.1860 H 0 0 0.2208 -0.1136 -1.8765 H 0 0 -2.9628 0.4178 0.9379 H 0 0 -2.8972 1.5955 -0.3951 H 0 0 -3.3031 -0.1051 -0.7291 H 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 9 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 1 0 6 8 1 0 8 9 1 0 8 18 1 0 8 19 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 12 20 1 0 12 21 1 0 12 22 1 0 13 23 1 0 13 24 1 0 13 25 1 0 M END > Phyto_00967 > (-)-Verbenone $$$$ Phyto_00968 SciTegic07211614013D 37 38 0 0 0 0 999 V2000 2.1029 -2.7886 -0.0697 C 0 0 1.9834 -1.2986 -0.3958 C 0 0 2 0 0 0 1.8211 -1.1725 -1.4663 H 0 0 3.2727 -0.5814 0.0131 C 0 0 2 0 0 0 3.4576 -0.7420 1.0752 H 0 0 3.1225 0.9182 -0.2608 C 0 0 1 0 0 0 2.9876 1.0818 -1.3299 H 0 0 1.8993 1.4445 0.4963 C 0 0 2 0 0 0 2.0559 1.3260 1.5685 H 0 0 0.6631 0.6489 0.0689 C 0 0 1 0 0 0 0.4834 0.8005 -0.9954 H 0 0 0.8811 -0.7405 0.3223 O 0 0 -0.4722 1.0965 0.8124 O 0 0 -1.6937 0.6453 0.4084 C 0 0 -2.4273 -0.1863 1.2074 C 0 0 -3.6522 -0.6212 0.7688 N 0 0 -4.1223 -0.2315 -0.4466 C 0 0 -3.4271 0.5727 -1.2217 N 0 0 -2.2229 1.0280 -0.8420 C 0 0 -1.5876 1.7716 -1.5765 O 0 0 -5.3463 -0.6814 -0.8699 N 0 0 -1.9433 -0.5821 2.4373 N 0 0 1.7066 2.8270 0.1905 O 0 0 4.2940 1.6050 0.1839 O 0 0 4.3678 -1.0981 -0.7457 O 0 0 0.9484 -3.4766 -0.5552 O 0 0 2.9950 -3.1945 -0.5467 H 0 0 2.1767 -2.9195 1.0099 H 0 0 -4.1831 -1.2119 1.3256 H 0 0 -5.8682 -1.2718 -0.3043 H 0 0 -5.6904 -0.4092 -1.7350 H 0 0 -2.4993 -1.1120 3.0297 H 0 0 -1.0469 -0.3305 2.7096 H 0 0 0.9445 3.2252 0.6330 H 0 0 4.2675 2.5610 0.0411 H 0 0 5.2185 -0.6880 -0.5379 H 0 0 0.9561 -4.4281 -0.3830 H 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 25 1 0 6 7 1 0 6 8 1 0 6 24 1 0 8 9 1 0 8 10 1 0 8 23 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 22 1 0 16 17 1 0 16 29 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 21 30 1 0 21 31 1 0 22 32 1 0 22 33 1 0 23 34 1 0 24 35 1 0 25 36 1 0 26 37 1 0 M END > Phyto_00968 > Vicine $$$$ Phyto_00969 SciTegic07211614013D 52 56 0 0 0 0 999 V2000 3.5534 2.9330 -0.3872 C 0 0 3.3406 1.6693 0.4488 C 0 0 2.0243 1.0042 0.0418 C 0 0 1 0 0 0 2.0765 0.6306 -1.4414 C 0 0 3.1376 -0.4536 -1.6481 C 0 0 2.7556 -1.6817 -0.8207 C 0 0 2.7358 -1.3336 0.6066 N 0 0 1.7930 -0.2454 0.8894 C 0 0 2 0 0 0 1.8215 0.0096 1.9488 H 0 0 0.4278 -0.7702 0.4960 C 0 0 0.0952 -2.0704 0.5520 C 0 0 1.0573 -3.1374 0.9927 C 0 0 2.3923 -2.5215 1.4064 C 0 0 -1.2740 -2.1494 0.0930 C 0 0 -2.1611 -3.2189 -0.0602 C 0 0 -3.4159 -2.9260 -0.5339 C 0 0 -3.8035 -1.6320 -0.8388 C 0 0 -2.9473 -0.5534 -0.7009 C 0 0 -1.6633 -0.8187 -0.2307 C 0 0 -0.5935 -0.0023 0.0049 N 0 0 -0.4719 1.4406 -0.2153 C 0 0 2 0 0 0 0.8665 1.9774 0.2714 C 0 0 -1.5809 2.1449 0.5230 C 0 0 -1.3729 2.6220 1.6134 O 0 0 -2.7998 2.2421 -0.0306 O 0 0 -3.8195 2.9339 0.7375 C 0 0 -0.6012 1.7105 -1.6126 O 0 0 2.7286 3.6248 -0.2162 H 0 0 4.4912 3.4069 -0.0972 H 0 0 3.5919 2.6675 -1.4436 H 0 0 3.3021 1.9348 1.5053 H 0 0 4.1654 0.9775 0.2779 H 0 0 2.3354 1.5108 -2.0299 H 0 0 1.1039 0.2538 -1.7578 H 0 0 4.1087 -0.0812 -1.3221 H 0 0 3.1855 -0.7243 -2.7029 H 0 0 3.4846 -2.4740 -0.9904 H 0 0 1.7675 -2.0290 -1.1227 H 0 0 0.6326 -3.6764 1.8396 H 0 0 1.2224 -3.8339 0.1707 H 0 0 2.3386 -2.2359 2.4570 H 0 0 3.1777 -3.2675 1.2853 H 0 0 -1.8708 -4.2312 0.1793 H 0 0 -4.1248 -3.7297 -0.6685 H 0 0 -4.8061 -1.4593 -1.2012 H 0 0 -3.2610 0.4503 -0.9473 H 0 0 0.7924 2.1882 1.3383 H 0 0 1.0812 2.9076 -0.2547 H 0 0 -4.7543 2.9411 0.1769 H 0 0 -3.9694 2.4208 1.6874 H 0 0 -3.5002 3.9591 0.9247 H 0 0 -1.4308 1.3978 -1.9986 H 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 31 1 0 2 32 1 0 3 8 1 0 3 22 1 0 3 4 1 0 4 5 1 0 4 33 1 0 4 34 1 0 5 6 1 0 5 35 1 0 5 36 1 0 6 7 1 0 6 37 1 0 6 38 1 0 7 13 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 20 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 1 0 12 39 1 0 12 40 1 0 13 41 1 0 13 42 1 0 14 19 1 0 14 15 2 0 15 16 1 0 15 43 1 0 16 17 2 0 16 44 1 0 17 18 1 0 17 45 1 0 18 19 2 0 18 46 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 27 1 0 22 47 1 0 22 48 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 49 1 0 26 50 1 0 26 51 1 0 27 52 1 0 M END > Phyto_00969 > Vincamine $$$$ Phyto_00970 SciTegic07211614013D 65 69 0 0 0 0 999 V2000 1.8461 -0.9618 3.2506 C 0 0 0.6560 -1.4621 2.4295 C 0 0 1.0186 -1.4446 0.9432 C 0 0 1 0 0 0 2.2383 -2.3019 0.7999 C 0 0 2.2891 -3.3282 0.0267 C 0 0 1.1393 -3.7011 -0.8611 C 0 0 -0.1385 -3.3281 -0.2463 N 0 0 -0.1700 -1.9380 0.2048 C 0 0 2 0 0 0 -0.9227 -1.9920 0.9913 H 0 0 -0.8611 -1.0841 -0.8148 C 0 0 2 0 0 0 -1.2048 -2.0593 -1.9765 C 0 0 -1.2084 -3.4406 -1.2782 C 0 0 -0.0950 0.1067 -1.3796 C 0 0 2 0 0 0 -0.1567 0.1257 -2.4677 H 0 0 1.3558 0.1365 -0.9092 C 0 0 2 0 0 0 1.3737 -0.0048 0.6156 C 0 0 2 0 0 0 0.6445 0.6743 1.0573 H 0 0 2.6996 0.3021 1.1216 O 0 0 2.9479 1.5812 1.4442 C 0 0 2.0858 2.4167 1.3082 O 0 0 4.3018 1.9750 1.9760 C 0 0 1.9896 1.4455 -1.3041 C 0 0 2.9591 1.4541 -2.0251 O 0 0 1.4770 2.6019 -0.8549 O 0 0 2.1387 3.8239 -1.2757 C 0 0 2.0761 -0.9447 -1.5043 O 0 0 -0.7791 1.2874 -0.7896 N 0 0 -2.0323 0.8991 -0.3445 C 0 0 -2.1468 -0.4943 -0.3046 C 0 0 -3.2919 -1.1251 0.1431 C 0 0 -4.3444 -0.3143 0.5479 C 0 0 -4.2492 1.0668 0.5032 C 0 0 -3.0980 1.7071 0.0585 C 0 0 -5.3092 1.8161 0.9054 O 0 0 -6.4688 1.1116 1.3537 C 0 0 -0.8825 2.3789 -1.7672 C 0 0 1.5879 -0.9742 4.3095 H 0 0 2.7049 -1.6106 3.0784 H 0 0 2.0935 0.0560 2.9489 H 0 0 -0.2027 -0.8133 2.6017 H 0 0 0.4087 -2.4799 2.7312 H 0 0 3.1093 -2.0651 1.3929 H 0 0 3.1919 -3.9200 -0.0055 H 0 0 1.1537 -4.7774 -1.0327 H 0 0 1.2417 -3.1849 -1.8157 H 0 0 -2.1873 -1.8341 -2.3913 H 0 0 -0.4411 -2.0185 -2.7531 H 0 0 -0.9696 -4.2296 -1.9914 H 0 0 -2.1738 -3.6285 -0.8085 H 0 0 5.0661 1.7370 1.2361 H 0 0 4.3146 3.0457 2.1800 H 0 0 4.5041 1.4273 2.8964 H 0 0 3.1746 3.8114 -0.9367 H 0 0 2.1131 3.8950 -2.3631 H 0 0 1.6252 4.6826 -0.8433 H 0 0 3.0075 -0.9854 -1.2475 H 0 0 -3.3655 -2.2021 0.1763 H 0 0 -5.2562 -0.7702 0.9046 H 0 0 -3.0304 2.7845 0.0263 H 0 0 -6.8448 0.4808 0.5482 H 0 0 -6.2078 0.4900 2.2102 H 0 0 -7.2384 1.8265 1.6447 H 0 0 -1.2129 3.2875 -1.2638 H 0 0 0.0920 2.5507 -2.2244 H 0 0 -1.6033 2.1085 -2.5389 H 0 0 1 2 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 3 1 0 2 40 1 0 2 41 1 0 3 8 1 0 3 16 1 0 3 4 1 0 4 5 2 0 4 42 1 0 5 6 1 0 5 43 1 0 6 7 1 0 6 44 1 0 6 45 1 0 7 12 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 29 1 0 10 11 1 0 10 13 1 0 11 12 1 0 11 46 1 0 11 47 1 0 12 48 1 0 12 49 1 0 13 14 1 0 13 15 1 0 13 27 1 0 15 16 1 0 15 22 1 0 15 26 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 50 1 0 21 51 1 0 21 52 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 27 28 1 0 27 36 1 0 28 33 1 0 28 29 2 0 29 30 1 0 30 31 2 0 30 57 1 0 31 32 1 0 31 58 1 0 32 33 2 0 32 34 1 0 33 59 1 0 34 35 1 0 35 60 1 0 35 61 1 0 35 62 1 0 36 63 1 0 36 64 1 0 36 65 1 0 M END > Phyto_00970 > Vindoline $$$$ Phyto_00971 SciTegic07211614013D 51 54 0 0 0 0 999 V2000 -4.7593 0.6437 -0.1818 C 0 0 -5.5327 1.7827 -0.2216 C 0 0 -4.9296 3.0347 -0.2299 C 0 0 -3.5446 3.1435 -0.1918 C 0 0 -2.7638 2.0099 -0.1461 C 0 0 -3.3662 0.7487 -0.1380 C 0 0 -2.5340 -0.4682 -0.0896 C 0 0 -3.1490 -1.6815 -0.0824 C 0 0 -2.3668 -2.8597 -0.0363 C 0 0 -2.8849 -3.9647 -0.0285 O 0 0 -0.9032 -2.7006 0.0020 C 0 0 -0.3695 -1.4005 -0.0088 C 0 0 -1.1985 -0.3360 -0.0539 O 0 0 1.0055 -1.2283 0.0267 C 0 0 1.8423 -2.3327 0.0670 C 0 0 1.3167 -3.6202 0.0821 C 0 0 -0.0520 -3.8119 0.0477 C 0 0 -0.5670 -5.0675 0.0577 O 0 0 3.1880 -2.1556 0.0964 O 0 0 1.5911 0.1602 0.0152 C 0 0 1 0 0 0 0.8257 0.8750 -0.2868 H 0 0 2.0953 0.5136 1.4168 C 0 0 1 0 0 0 2.8307 -0.2248 1.7363 H 0 0 2.7434 1.9026 1.3840 C 0 0 2 0 0 0 1.9953 2.6475 1.1130 H 0 0 3.8674 1.9031 0.3433 C 0 0 1 0 0 0 4.6394 1.1934 0.6407 H 0 0 3.2948 1.4960 -1.0169 C 0 0 2 0 0 0 2.5516 2.2283 -1.3323 H 0 0 2.6807 0.2102 -0.9082 O 0 0 4.4232 1.4370 -2.0485 C 0 0 3.8738 1.1714 -3.3406 O 0 0 4.4323 3.2124 0.2511 O 0 0 3.2832 2.2109 2.6707 O 0 0 0.9974 0.5208 2.3315 O 0 0 -5.6955 4.1546 -0.2749 O 0 0 -5.2287 -0.3289 -0.1802 H 0 0 -6.6094 1.7026 -0.2505 H 0 0 -3.0800 4.1184 -0.1977 H 0 0 -1.6876 2.0954 -0.1161 H 0 0 -4.2267 -1.7450 -0.1121 H 0 0 1.9793 -4.4723 0.1170 H 0 0 -0.6913 -5.4487 -0.8223 H 0 0 3.5564 -2.0883 0.9879 H 0 0 4.9493 2.3914 -2.0665 H 0 0 5.1200 0.6430 -1.7797 H 0 0 4.5336 1.1202 -4.0456 H 0 0 4.8128 3.5358 1.0792 H 0 0 3.7157 3.0744 2.7192 H 0 0 1.2445 0.7376 3.2409 H 0 0 -5.8917 4.4612 -1.1707 H 0 0 1 6 1 0 1 2 2 0 1 37 1 0 2 3 1 0 2 38 1 0 3 4 2 0 3 36 1 0 4 5 1 0 4 39 1 0 5 6 2 0 5 40 1 0 6 7 1 0 7 13 1 0 7 8 2 0 8 9 1 0 8 41 1 0 9 10 2 0 9 11 1 0 11 17 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 2 0 16 42 1 0 17 18 1 0 18 43 1 0 19 44 1 0 20 21 1 0 20 30 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 35 1 0 24 25 1 0 24 26 1 0 24 34 1 0 26 27 1 0 26 28 1 0 26 33 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 31 45 1 0 31 46 1 0 32 47 1 0 33 48 1 0 34 49 1 0 35 50 1 0 36 51 1 0 M END > Phyto_00971 > Vitexin $$$$ Phyto_00972 SciTegic07211614013D 72 76 0 0 0 0 999 V2000 -5.9837 2.7019 0.2634 C 0 0 -6.1137 4.0696 0.1666 C 0 0 -5.0092 4.8545 -0.1423 C 0 0 -3.7680 4.2642 -0.3482 C 0 0 -3.6277 2.8978 -0.2472 C 0 0 -4.7361 2.1046 0.0628 C 0 0 -4.5907 0.6408 0.1720 C 0 0 -5.6873 -0.1047 0.4750 C 0 0 -5.5669 -1.5103 0.5845 C 0 0 -6.5295 -2.2100 0.8552 O 0 0 -4.2345 -2.0959 0.3593 C 0 0 -3.1671 -1.2351 0.0514 C 0 0 -3.3811 0.0952 -0.0314 O 0 0 -1.9046 -1.7653 -0.1644 C 0 0 -1.7034 -3.1343 -0.0811 C 0 0 -2.7569 -3.9880 0.2278 C 0 0 -4.0231 -3.4777 0.4467 C 0 0 -5.0533 -4.3095 0.7445 O 0 0 -0.4652 -3.6463 -0.2993 O 0 0 -0.7514 -0.8535 -0.4958 C 0 0 1 0 0 0 -1.1335 0.1264 -0.7820 H 0 0 0.1549 -0.7104 0.7297 C 0 0 1 0 0 0 0.5048 -1.6947 1.0409 H 0 0 1.3571 0.1694 0.3676 C 0 0 2 0 0 0 1.0110 1.1688 0.1039 H 0 0 2.0868 -0.4520 -0.8272 C 0 0 1 0 0 0 2.4758 -1.4311 -0.5475 H 0 0 1.1059 -0.6052 -1.9926 C 0 0 2 0 0 0 0.7483 0.3781 -2.2984 H 0 0 -0.0017 -1.4077 -1.5789 O 0 0 1.8134 -1.2795 -3.1698 C 0 0 0.9342 -1.3173 -4.2956 O 0 0 3.1673 0.3963 -1.2208 O 0 0 4.4036 0.1044 -0.5664 C 0 0 1 0 0 0 4.6560 -0.9451 -0.7176 H 0 0 5.5111 0.9852 -1.1508 C 0 0 1 0 0 0 5.2403 2.0348 -1.0363 H 0 0 6.8195 0.7099 -0.4034 C 0 0 2 0 0 0 7.1167 -0.3272 -0.5588 H 0 0 6.6037 0.9625 1.0919 C 0 0 1 0 0 0 6.3549 2.0116 1.2519 H 0 0 5.4541 0.0824 1.5895 C 0 0 2 0 0 0 5.7204 -0.9674 1.4666 H 0 0 4.2760 0.3671 0.8325 O 0 0 5.1927 0.3728 3.0688 C 0 0 4.1993 -0.5280 3.5627 O 0 0 7.7973 0.6390 1.8080 O 0 0 7.8432 1.5789 -0.8922 O 0 0 5.6800 0.6829 -2.5372 O 0 0 2.2471 0.2487 1.4828 O 0 0 -0.5768 -0.1030 1.7964 O 0 0 -5.1430 6.2017 -0.2428 O 0 0 -6.8437 2.0923 0.4984 H 0 0 -7.0763 4.5325 0.3265 H 0 0 -2.9120 4.8779 -0.5874 H 0 0 -2.6629 2.4399 -0.4078 H 0 0 -6.6434 0.3729 0.6307 H 0 0 -2.5863 -5.0524 0.2935 H 0 0 -5.5341 -4.6328 -0.0296 H 0 0 0.0780 -3.7151 0.4978 H 0 0 2.7093 -0.7145 -3.4272 H 0 0 2.0922 -2.2960 -2.8921 H 0 0 1.3176 -1.7325 -5.0803 H 0 0 6.1156 0.2410 3.6336 H 0 0 4.8412 1.3984 3.1812 H 0 0 3.9829 -0.4012 4.4966 H 0 0 8.5680 1.1597 1.5435 H 0 0 8.0324 1.4728 -1.8345 H 0 0 4.8874 0.8299 -3.0712 H 0 0 1.8502 0.6334 2.2762 H 0 0 -0.0630 0.0187 2.6065 H 0 0 -5.3636 6.5098 -1.1324 H 0 0 1 6 1 0 1 2 2 0 1 53 1 0 2 3 1 0 2 54 1 0 3 4 2 0 3 52 1 0 4 5 1 0 4 55 1 0 5 6 2 0 5 56 1 0 6 7 1 0 7 13 1 0 7 8 2 0 8 9 1 0 8 57 1 0 9 10 2 0 9 11 1 0 11 17 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 2 0 16 58 1 0 17 18 1 0 18 59 1 0 19 60 1 0 20 21 1 0 20 30 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 51 1 0 24 25 1 0 24 26 1 0 24 50 1 0 26 27 1 0 26 28 1 0 26 33 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 31 61 1 0 31 62 1 0 32 63 1 0 33 34 1 0 34 35 1 0 34 44 1 0 34 36 1 0 36 37 1 0 36 38 1 0 36 49 1 0 38 39 1 0 38 40 1 0 38 48 1 0 40 41 1 0 40 42 1 0 40 47 1 0 42 43 1 0 42 44 1 0 42 45 1 0 45 46 1 0 45 64 1 0 45 65 1 0 46 66 1 0 47 67 1 0 48 68 1 0 49 69 1 0 50 70 1 0 51 71 1 0 52 72 1 0 M END > Phyto_00972 > Vitexin 4"-O-glucoside $$$$ Phyto_00973 SciTegic07211614013D 71 75 0 0 0 0 999 V2000 -1.4068 -3.9113 -0.1237 C 0 0 -0.8035 -2.7047 -0.8454 C 0 0 1 0 0 0 -0.5316 -1.9428 -0.1149 H 0 0 0.4451 -3.1424 -1.6157 C 0 0 1 0 0 0 0.1815 -3.9338 -2.3173 H 0 0 1.0086 -1.9426 -2.3834 C 0 0 2 0 0 0 1.3185 -1.1714 -1.6783 H 0 0 -0.0787 -1.3853 -3.3073 C 0 0 2 0 0 0 0.2960 -0.4975 -3.8167 H 0 0 -1.3070 -1.0155 -2.4717 C 0 0 1 0 0 0 -2.0998 -0.6581 -3.1289 H 0 0 -1.7617 -2.1680 -1.7597 O 0 0 -0.9591 0.0125 -1.5420 O 0 0 -2.0646 0.5110 -0.7861 C 0 0 2 0 0 0 -2.8047 -0.2791 -0.6587 H 0 0 -2.6998 1.6931 -1.5246 C 0 0 2 0 0 0 -1.9474 2.4629 -1.6960 H 0 0 -3.8334 2.2663 -0.6685 C 0 0 1 0 0 0 -4.6091 1.5117 -0.5387 H 0 0 -3.2761 2.6676 0.6998 C 0 0 2 0 0 0 -2.5293 3.4513 0.5724 H 0 0 -2.6724 1.5302 1.3193 O 0 0 -1.5757 0.9802 0.5867 C 0 0 1 0 0 0 -0.8063 1.7415 0.4578 H 0 0 -1.0026 -0.1905 1.3431 C 0 0 -1.8488 -1.1378 1.8982 C 0 0 -1.3349 -2.2235 2.5990 C 0 0 0.0317 -2.3688 2.7498 C 0 0 0.8927 -1.4192 2.1855 C 0 0 0.3705 -0.3196 1.4831 C 0 0 1.2086 0.5938 0.9487 O 0 0 2.5425 0.4985 1.0667 C 0 0 3.1466 -0.5230 1.7314 C 0 0 2.3542 -1.5325 2.3276 C 0 0 2.8623 -2.4634 2.9315 O 0 0 3.3853 1.5416 0.4523 C 0 0 4.7770 1.4736 0.5631 C 0 0 5.5603 2.4471 -0.0162 C 0 0 4.9685 3.5017 -0.7010 C 0 0 3.5849 3.5760 -0.8091 C 0 0 2.7943 2.6040 -0.2374 C 0 0 5.7441 4.4617 -1.2665 O 0 0 0.5353 -3.4274 3.4337 O 0 0 -3.1923 -1.0046 1.7559 O 0 0 -4.4138 3.1855 1.5821 C 0 0 -3.8779 3.6681 2.8157 O 0 0 -4.3860 3.4148 -1.3146 O 0 0 -3.2229 1.2485 -2.7779 O 0 0 -0.4385 -2.3753 -4.2729 O 0 0 2.1314 -2.3587 -3.1633 O 0 0 1.4276 -3.6259 -0.6975 O 0 0 -1.6782 -4.6733 -0.8544 H 0 0 -0.6758 -4.3206 0.5735 H 0 0 -2.2964 -3.5997 0.4238 H 0 0 -2.0049 -2.9547 3.0266 H 0 0 4.2234 -0.5635 1.8034 H 0 0 5.2375 0.6568 1.0990 H 0 0 6.6358 2.3934 0.0658 H 0 0 3.1291 4.3975 -1.3419 H 0 0 1.7192 2.6624 -0.3222 H 0 0 5.9355 5.2077 -0.6817 H 0 0 0.7141 -4.2021 2.8833 H 0 0 -3.5487 -1.4339 0.9661 H 0 0 -4.9315 3.9959 1.0690 H 0 0 -5.1153 2.3757 1.7828 H 0 0 -4.5442 4.0126 3.4260 H 0 0 -5.1106 3.8299 -0.8270 H 0 0 -3.6409 1.9472 -3.2998 H 0 0 -1.1274 -2.0914 -4.8893 H 0 0 2.5389 -1.6477 -3.6767 H 0 0 1.1361 -4.3841 -0.1728 H 0 0 1 2 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 3 1 0 2 12 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 51 1 0 6 7 1 0 6 8 1 0 6 50 1 0 8 9 1 0 8 10 1 0 8 49 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 23 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 48 1 0 18 19 1 0 18 20 1 0 18 47 1 0 20 21 1 0 20 22 1 0 20 45 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 30 1 0 25 26 2 0 26 27 1 0 26 44 1 0 27 28 2 0 27 55 1 0 28 29 1 0 28 43 1 0 29 34 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 36 1 0 33 34 1 0 33 56 1 0 34 35 2 0 36 41 1 0 36 37 2 0 37 38 1 0 37 57 1 0 38 39 2 0 38 58 1 0 39 40 1 0 39 42 1 0 40 41 2 0 40 59 1 0 41 60 1 0 42 61 1 0 43 62 1 0 44 63 1 0 45 46 1 0 45 64 1 0 45 65 1 0 46 66 1 0 47 67 1 0 48 68 1 0 49 69 1 0 50 70 1 0 51 71 1 0 M END > Phyto_00973 > Vitexin 2''-rhamnoside $$$$ Phyto_00974 SciTegic07211614013D 33 36 0 0 0 0 999 V2000 -6.4495 -0.9469 -0.0001 C 0 0 -5.6686 0.2498 0.0047 O 0 0 -4.3185 0.1049 0.0018 C 0 0 -3.7626 -1.1693 -0.0054 C 0 0 -2.3895 -1.3273 -0.0089 C 0 0 -1.5617 -0.1951 -0.0050 C 0 0 -2.1276 1.0921 0.0024 C 0 0 -3.5072 1.2290 0.0062 C 0 0 -1.3346 2.1864 0.0054 O 0 0 0.0057 2.0948 0.0018 C 0 0 0.6736 3.1131 0.0047 O 0 0 0.6543 0.8429 -0.0053 C 0 0 -0.1012 -0.3284 -0.0090 C 0 0 0.7287 -1.3823 -0.0160 O 0 0 2.0237 -0.9934 -0.0172 C 0 0 3.2161 -1.7061 -0.0239 C 0 0 4.4250 -1.0353 -0.0241 C 0 0 4.4603 0.3589 -0.0180 C 0 0 3.2818 1.0801 -0.0111 C 0 0 2.0614 0.4094 -0.0107 C 0 0 5.6554 1.0090 -0.0185 O 0 0 5.5882 -1.7401 -0.0304 O 0 0 -1.8453 -2.5709 -0.0156 O 0 0 -6.2164 -1.5365 0.8866 H 0 0 -7.5087 -0.6896 0.0029 H 0 0 -6.2192 -1.5275 -0.8933 H 0 0 -4.4050 -2.0375 -0.0081 H 0 0 -3.9508 2.2136 0.0122 H 0 0 3.1988 -2.7860 -0.0289 H 0 0 3.3069 2.1598 -0.0064 H 0 0 6.0036 1.1927 0.8648 H 0 0 5.9270 -1.9478 0.8512 H 0 0 -1.6862 -2.9353 0.8659 H 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 27 1 0 5 6 2 0 5 23 1 0 6 13 1 0 6 7 1 0 7 8 2 0 7 9 1 0 8 28 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 20 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 16 29 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 19 30 1 0 21 31 1 0 22 32 1 0 23 33 1 0 M END > Phyto_00974 > Wedelolactone $$$$ Phyto_00975 SciTegic07211614013D 79 84 0 0 0 0 999 V2000 -2.9849 -0.3659 -1.9998 C 0 0 -2.6578 -0.5212 -0.5220 C 0 0 2 0 0 0 -3.0708 -1.9370 -0.0836 C 0 0 -4.5854 -2.0879 -0.1905 C 0 0 -5.2741 -1.1126 0.7565 C 0 0 1 0 0 0 -4.9946 -1.3548 1.7873 H 0 0 -4.8771 0.3358 0.4658 C 0 0 -3.3797 0.4975 0.3532 C 0 0 2 0 0 0 -2.9701 0.3465 1.3862 H 0 0 -2.9528 1.9074 -0.0502 C 0 0 -1.4680 2.0752 0.3015 C 0 0 -0.6130 1.0360 -0.4169 C 0 0 2 0 0 0 -1.1593 -0.3713 -0.2469 C 0 0 2 0 0 0 -1.0769 -0.6403 0.8340 H 0 0 -0.3231 -1.4008 -0.9798 C 0 0 1.1176 -1.0136 -1.0952 C 0 0 1.6517 0.0797 -0.6374 C 0 0 0.8142 1.0521 0.1667 C 0 0 1 0 0 0 1.4497 2.4324 0.0241 C 0 0 2.8535 2.4233 0.6113 C 0 0 3.7477 1.3355 0.0364 C 0 0 2 0 0 0 3.0653 0.4589 -0.9932 C 0 0 1 0 0 0 2.9953 1.0721 -1.9295 H 0 0 3.8996 -0.7656 -1.3526 C 0 0 4.4556 -1.4570 -0.1026 C 0 0 1 0 0 0 5.4411 -0.4439 0.5559 C 0 0 4.3870 0.5198 1.1633 C 0 0 2 0 0 0 4.8038 1.1520 1.9552 H 0 0 3.3751 -0.4081 1.6789 O 0 0 3.3534 -1.5318 0.9421 C 0 0 2.5844 -2.4516 1.0904 O 0 0 5.1013 -2.8150 -0.3953 C 0 0 4.8763 2.1004 -0.6903 C 0 0 0.7883 0.6557 1.6429 C 0 0 -0.5045 1.4235 -1.8999 C 0 0 -5.3658 1.1715 1.6745 C 0 0 -5.6251 0.8446 -0.7653 C 0 0 -6.6939 -1.2450 0.6274 O 0 0 -2.2987 -0.9737 -2.5896 H 0 0 -4.0085 -0.6935 -2.1817 H 0 0 -2.8818 0.6805 -2.2868 H 0 0 -2.5830 -2.6645 -0.7318 H 0 0 -2.7550 -2.0956 0.9465 H 0 0 -4.9250 -1.9368 -1.2102 H 0 0 -4.8547 -3.1125 0.1033 H 0 0 -3.5192 2.6504 0.5184 H 0 0 -3.1064 2.0889 -1.1067 H 0 0 -1.3649 1.9925 1.3818 H 0 0 -1.1529 3.0773 -0.0050 H 0 0 -0.7069 -1.5685 -1.9825 H 0 0 -0.3733 -2.3471 -0.4344 H 0 0 1.7518 -1.7182 -1.6063 H 0 0 0.8473 3.1666 0.5577 H 0 0 1.5210 2.7171 -1.0229 H 0 0 2.8126 2.3245 1.6886 H 0 0 3.3193 3.3881 0.3798 H 0 0 4.7505 -0.4431 -1.9780 H 0 0 3.3310 -1.4724 -1.9541 H 0 0 6.0191 -0.9373 1.3507 H 0 0 6.1104 0.0037 -0.1632 H 0 0 5.4682 -3.2507 0.5341 H 0 0 4.3621 -3.4803 -0.8414 H 0 0 5.9331 -2.6803 -1.0867 H 0 0 5.5935 1.3882 -1.0984 H 0 0 4.4508 2.6923 -1.5006 H 0 0 5.3809 2.7602 0.0155 H 0 0 0.2048 1.3850 2.2047 H 0 0 0.3347 -0.3300 1.7465 H 0 0 1.8069 0.6294 2.0299 H 0 0 0.0043 0.6296 -2.4466 H 0 0 -1.5034 1.5661 -2.3121 H 0 0 0.0626 2.3497 -1.9928 H 0 0 -5.1135 2.2201 1.5171 H 0 0 -6.4464 1.0687 1.7742 H 0 0 -4.8815 0.8137 2.5832 H 0 0 -5.4141 0.1934 -1.6135 H 0 0 -6.6966 0.8449 -0.5651 H 0 0 -5.2983 1.8587 -0.9956 H 0 0 -7.0270 -2.1286 0.8356 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 8 1 0 2 13 1 0 2 3 1 0 3 4 1 0 3 42 1 0 3 43 1 0 4 5 1 0 4 44 1 0 4 45 1 0 5 6 1 0 5 7 1 0 5 38 1 0 7 8 1 0 7 36 1 0 7 37 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 46 1 0 10 47 1 0 11 12 1 0 11 48 1 0 11 49 1 0 12 18 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 50 1 0 15 51 1 0 16 17 2 0 16 52 1 0 17 22 1 0 17 18 1 0 18 19 1 0 18 34 1 0 19 20 1 0 19 53 1 0 19 54 1 0 20 21 1 0 20 55 1 0 20 56 1 0 21 27 1 0 21 22 1 0 21 33 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 57 1 0 24 58 1 0 25 30 1 0 25 26 1 0 25 32 1 0 26 27 1 0 26 59 1 0 26 60 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 2 0 32 61 1 0 32 62 1 0 32 63 1 0 33 64 1 0 33 65 1 0 33 66 1 0 34 67 1 0 34 68 1 0 34 69 1 0 35 70 1 0 35 71 1 0 35 72 1 0 36 73 1 0 36 74 1 0 36 75 1 0 37 76 1 0 37 77 1 0 37 78 1 0 38 79 1 0 M END > Phyto_00975 > Wilforlide A $$$$ Phyto_00976 SciTegic07211614013D 72 77 0 0 0 0 999 V2000 -7.3245 2.1023 -0.6343 C 0 0 -6.1982 1.1391 -0.3606 C 0 0 -6.4863 -0.1008 0.0161 C 0 0 -5.3993 -1.0556 0.2977 C 0 0 -5.6259 -2.1374 0.8032 O 0 0 -4.1357 -0.6820 -0.0290 O 0 0 -3.8280 0.7114 0.2732 C 0 0 2 0 0 0 -3.9589 0.8937 1.3399 H 0 0 -4.7790 1.6089 -0.5210 C 0 0 -2.3826 1.0157 -0.1256 C 0 0 1 0 0 0 -2.2240 0.7272 -1.1647 H 0 0 -2.1138 2.5133 0.0347 C 0 0 -1.4286 0.2272 0.7739 C 0 0 1 0 0 0 -1.5648 0.5189 1.8153 H 0 0 -1.6683 -1.2939 0.6072 C 0 0 -0.3112 -1.9052 0.1643 C 0 0 0.7122 -0.8872 0.6800 C 0 0 2 0 0 0 0.8267 -0.9869 1.7593 H 0 0 0.0173 0.4588 0.3428 C 0 0 2 0 0 0 0.7759 1.5316 1.1058 C 0 0 2.1846 1.5864 0.5041 C 0 0 2.9110 0.2439 0.5671 C 0 0 1 0 0 0 3.1741 0.0219 1.6013 H 0 0 2.0649 -0.9072 -0.0019 C 0 0 1 0 0 0 1.9603 -0.8089 -1.0825 H 0 0 2.7504 -2.2329 0.3564 C 0 0 4.1790 -2.2629 -0.1560 C 0 0 2 0 0 0 4.7764 -3.0951 0.2165 H 0 0 4.9146 -0.9556 -0.4094 C 0 0 1 0 0 0 4.1889 0.3758 -0.2669 C 0 0 2 0 0 0 5.1065 1.3871 0.3800 C 0 0 5.0854 2.5538 0.0478 O 0 0 6.0267 0.9120 1.4264 C 0 0 6.6816 -0.2359 1.1793 C 0 0 6.4232 -0.9285 -0.1382 C 0 0 2 0 0 0 6.8031 -1.9491 -0.0933 H 0 0 7.0838 -0.2187 -1.1878 O 0 0 3.8170 0.8705 -1.6662 C 0 0 4.4673 -1.8106 -1.4736 O 0 0 0.0820 0.7354 -1.1606 C 0 0 -7.9236 -0.5319 0.1551 C 0 0 -8.1790 -1.6291 -0.7240 O 0 0 -7.6774 1.9675 -1.6568 H 0 0 -8.1424 1.9119 0.0605 H 0 0 -6.9682 3.1243 -0.5047 H 0 0 -4.6951 2.6334 -0.1584 H 0 0 -4.5083 1.5766 -1.5764 H 0 0 -1.0861 2.7311 -0.2559 H 0 0 -2.7980 3.0753 -0.6009 H 0 0 -2.2657 2.8004 1.0752 H 0 0 -2.4257 -1.4718 -0.1562 H 0 0 -1.9834 -1.7300 1.5552 H 0 0 -0.1559 -2.8782 0.6303 H 0 0 -0.2608 -1.9867 -0.9215 H 0 0 0.2811 2.4953 0.9854 H 0 0 0.8300 1.2699 2.1626 H 0 0 2.1094 1.8964 -0.5381 H 0 0 2.7699 2.3282 1.0474 H 0 0 2.1928 -3.0563 -0.0899 H 0 0 2.7563 -2.3505 1.4400 H 0 0 6.1689 1.4587 2.3469 H 0 0 7.3706 -0.6501 1.9004 H 0 0 8.0430 -0.1599 -1.0799 H 0 0 3.4510 1.8953 -1.6039 H 0 0 4.6967 0.8373 -2.3089 H 0 0 3.0384 0.2313 -2.0825 H 0 0 -0.3979 1.6902 -1.3754 H 0 0 1.1239 0.7728 -1.4787 H 0 0 -0.4338 -0.0597 -1.6989 H 0 0 -8.1130 -0.8388 1.1837 H 0 0 -8.5791 0.3001 -0.1024 H 0 0 -9.0871 -1.9594 -0.6874 H 0 0 1 2 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 9 1 0 2 3 2 0 3 4 1 0 3 41 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 46 1 0 9 47 1 0 10 11 1 0 10 12 1 0 10 13 1 0 12 48 1 0 12 49 1 0 12 50 1 0 13 14 1 0 13 19 1 0 13 15 1 0 15 16 1 0 15 51 1 0 15 52 1 0 16 17 1 0 16 53 1 0 16 54 1 0 17 18 1 0 17 24 1 0 17 19 1 0 19 20 1 0 19 40 1 0 20 21 1 0 20 55 1 0 20 56 1 0 21 22 1 0 21 57 1 0 21 58 1 0 22 23 1 0 22 30 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 59 1 0 26 60 1 0 27 28 1 0 27 39 1 0 27 29 1 0 29 35 1 0 29 30 1 0 29 39 1 0 30 31 1 0 30 38 1 0 31 32 2 0 31 33 1 0 33 34 2 0 33 61 1 0 34 35 1 0 34 62 1 0 35 36 1 0 35 37 1 0 37 63 1 0 38 64 1 0 38 65 1 0 38 66 1 0 40 67 1 0 40 68 1 0 40 69 1 0 41 42 1 0 41 70 1 0 41 71 1 0 42 72 1 0 M END > Phyto_00976 > Withaferin A $$$$ Phyto_00977 SciTegic07211614013D 72 77 0 0 0 0 999 V2000 7.5309 1.9071 0.2024 C 0 0 6.3765 0.9424 0.1146 C 0 0 6.6243 -0.3423 -0.1096 C 0 0 5.5088 -1.3008 -0.2077 C 0 0 5.6909 -2.4442 -0.5773 O 0 0 4.2705 -0.8590 0.1305 O 0 0 3.9694 0.4896 -0.3366 C 0 0 2 0 0 0 4.0456 0.5255 -1.4234 H 0 0 4.9754 1.4613 0.2834 C 0 0 2.5522 0.8762 0.0912 C 0 0 1 0 0 0 2.2843 2.3337 -0.2894 C 0 0 1.5414 -0.0295 -0.6150 C 0 0 1 0 0 0 1.6608 0.0430 -1.6960 H 0 0 1.7204 -1.4971 -0.1523 C 0 0 0.3509 -1.9433 0.4289 C 0 0 -0.6396 -1.0045 -0.2679 C 0 0 2 0 0 0 -0.8060 -1.3229 -1.2970 H 0 0 0.1206 0.3494 -0.2118 C 0 0 2 0 0 0 -0.6057 1.3270 -1.1128 C 0 0 -2.0109 1.5465 -0.5231 C 0 0 -2.7584 0.2255 -0.3946 C 0 0 1 0 0 0 -2.9052 -0.1804 -1.3955 H 0 0 -1.9627 -0.7892 0.4387 C 0 0 1 0 0 0 -1.7774 -0.3737 1.4292 H 0 0 -2.7326 -2.0878 0.5776 C 0 0 1 0 0 0 -2.3436 -2.7706 1.3330 H 0 0 -4.2469 -2.0913 0.4081 C 0 0 2 0 0 0 -4.8240 -2.7604 1.0463 H 0 0 -3.3548 -2.6889 -0.5478 O 0 0 -4.9781 -0.8161 -0.0315 C 0 0 2 0 0 0 -4.1218 0.4248 0.2593 C 0 0 2 0 0 0 -4.8252 1.6207 -0.3476 C 0 0 -4.2155 2.4654 -0.9695 O 0 0 -6.3001 1.6774 -0.1430 C 0 0 -6.9698 0.6322 0.3285 C 0 0 -6.3154 -0.6709 0.6896 C 0 0 -3.9614 0.6155 1.7688 C 0 0 -5.2291 -0.8953 -1.4360 O 0 0 0.1172 0.8822 1.2224 C 0 0 2.4230 0.7220 1.5060 O 0 0 8.0451 -0.8206 -0.2632 C 0 0 8.4670 1.3676 0.0582 H 0 0 7.4276 2.6685 -0.5706 H 0 0 7.5331 2.3828 1.1831 H 0 0 4.8887 2.4313 -0.2061 H 0 0 4.7587 1.5758 1.3455 H 0 0 1.2747 2.6091 0.0154 H 0 0 3.0045 2.9789 0.2137 H 0 0 2.3829 2.4514 -1.3686 H 0 0 2.4903 -1.5555 0.6172 H 0 0 1.9899 -2.1265 -1.0004 H 0 0 0.3247 -1.7987 1.5090 H 0 0 0.1412 -2.9824 0.1751 H 0 0 -0.0655 2.2732 -1.1437 H 0 0 -0.6858 0.9140 -2.1184 H 0 0 -2.5731 2.2144 -1.1758 H 0 0 -1.9187 2.0035 0.4622 H 0 0 -6.8302 2.5877 -0.3814 H 0 0 -8.0379 0.7236 0.4591 H 0 0 -6.9700 -1.4938 0.4025 H 0 0 -6.1488 -0.7029 1.7663 H 0 0 -3.3423 1.4919 1.9606 H 0 0 -4.9419 0.7568 2.2235 H 0 0 -3.4855 -0.2663 2.1979 H 0 0 -5.7658 -1.6561 -1.6974 H 0 0 0.5541 0.1375 1.8877 H 0 0 0.7027 1.8004 1.2703 H 0 0 -0.9077 1.0884 1.5310 H 0 0 2.5798 -0.1793 1.8193 H 0 0 8.0494 -1.8962 -0.4398 H 0 0 8.5104 -0.3120 -1.1075 H 0 0 8.6033 -0.5996 0.6466 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 9 1 0 2 3 2 0 3 4 1 0 3 41 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 45 1 0 9 46 1 0 10 11 1 0 10 12 1 0 10 40 1 0 11 47 1 0 11 48 1 0 11 49 1 0 12 13 1 0 12 18 1 0 12 14 1 0 14 15 1 0 14 50 1 0 14 51 1 0 15 16 1 0 15 52 1 0 15 53 1 0 16 17 1 0 16 23 1 0 16 18 1 0 18 19 1 0 18 39 1 0 19 20 1 0 19 54 1 0 19 55 1 0 20 21 1 0 20 56 1 0 20 57 1 0 21 22 1 0 21 31 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 29 1 0 25 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 36 1 0 30 31 1 0 30 38 1 0 31 32 1 0 31 37 1 0 32 33 2 0 32 34 1 0 34 35 2 0 34 58 1 0 35 36 1 0 35 59 1 0 36 60 1 0 36 61 1 0 37 62 1 0 37 63 1 0 37 64 1 0 38 65 1 0 39 66 1 0 39 67 1 0 39 68 1 0 40 69 1 0 41 70 1 0 41 71 1 0 41 72 1 0 M END > Phyto_00977 > Withanolide A $$$$ Phyto_00978 SciTegic07211614013D 71 76 0 0 0 0 999 V2000 7.6174 1.8908 0.5015 C 0 0 6.4555 0.9512 0.3062 C 0 0 6.6957 -0.3161 -0.0077 C 0 0 5.5731 -1.2491 -0.2122 C 0 0 5.7536 -2.3633 -0.6629 O 0 0 4.3299 -0.8175 0.1212 O 0 0 4.0587 0.5667 -0.2506 C 0 0 2 0 0 0 4.1690 0.6838 -1.3287 H 0 0 5.0556 1.4772 0.4690 C 0 0 2.6333 0.9389 0.1626 C 0 0 1 0 0 0 2.5251 0.8211 1.2408 H 0 0 2.3542 2.3932 -0.2222 C 0 0 1.6391 0.0222 -0.5530 C 0 0 1 0 0 0 1.7672 0.0966 -1.6328 H 0 0 1.8281 -1.4439 -0.0896 C 0 0 0.4571 -1.9046 0.4765 C 0 0 -0.5358 -0.9750 -0.2296 C 0 0 2 0 0 0 -0.6899 -1.2777 -1.2653 H 0 0 0.2106 0.3862 -0.1641 C 0 0 2 0 0 0 -0.5117 1.3548 -1.0780 C 0 0 -1.9283 1.5646 -0.4916 C 0 0 -2.6663 0.2376 -0.3687 C 0 0 1 0 0 0 -2.8086 -0.1675 -1.3706 H 0 0 -1.8669 -0.7734 0.4658 C 0 0 1 0 0 0 -1.6936 -0.3609 1.4597 H 0 0 -2.6362 -2.0719 0.6110 C 0 0 1 0 0 0 -2.2415 -2.7549 1.3633 H 0 0 -4.1518 -2.0738 0.4532 C 0 0 2 0 0 0 -4.7245 -2.7425 1.0958 H 0 0 -3.2679 -2.6722 -0.5097 O 0 0 -4.8810 -0.8184 -0.0099 C 0 0 2 0 0 0 -4.0317 0.4263 0.2845 C 0 0 2 0 0 0 -4.7430 1.6197 -0.3173 C 0 0 -4.1405 2.4689 -0.9402 O 0 0 -6.2164 1.6692 -0.1064 C 0 0 -6.8787 0.6183 0.3629 C 0 0 -6.2172 -0.6834 0.7157 C 0 0 -3.8729 0.6127 1.7948 C 0 0 -5.1350 -0.8928 -1.4141 O 0 0 0.1871 0.9173 1.2706 C 0 0 8.1151 -0.8003 -0.1554 C 0 0 8.5514 1.3512 0.3446 H 0 0 7.5464 2.7100 -0.2141 H 0 0 7.5948 2.2908 1.5152 H 0 0 4.9941 2.4816 0.0500 H 0 0 4.8079 1.5160 1.5297 H 0 0 1.3102 2.6296 -0.0161 H 0 0 2.9978 3.0529 0.3597 H 0 0 2.5556 2.5331 -1.2842 H 0 0 2.1131 -2.0698 -0.9353 H 0 0 2.5903 -1.4952 0.6880 H 0 0 0.4181 -1.7617 1.5564 H 0 0 0.2627 -2.9452 0.2169 H 0 0 0.0209 2.3054 -1.1049 H 0 0 -0.5754 0.9379 -2.0830 H 0 0 -2.4912 2.2281 -1.1480 H 0 0 -1.8471 2.0219 0.4945 H 0 0 -6.7520 2.5778 -0.3388 H 0 0 -7.9468 0.7039 0.4980 H 0 0 -6.8686 -1.5080 0.4262 H 0 0 -6.0474 -0.7199 1.7918 H 0 0 -3.2593 1.4922 1.9898 H 0 0 -4.8544 0.7464 2.2496 H 0 0 -3.3919 -0.2677 2.2210 H 0 0 -5.6676 -1.6557 -1.6776 H 0 0 0.6493 0.1877 1.9356 H 0 0 0.7400 1.8553 1.3199 H 0 0 -0.8447 1.0870 1.5783 H 0 0 8.1127 -1.8592 -0.4139 H 0 0 8.6117 -0.2349 -0.9440 H 0 0 8.6476 -0.6570 0.7848 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 9 1 0 2 3 2 0 3 4 1 0 3 41 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 45 1 0 9 46 1 0 10 11 1 0 10 12 1 0 10 13 1 0 12 47 1 0 12 48 1 0 12 49 1 0 13 14 1 0 13 19 1 0 13 15 1 0 15 16 1 0 15 50 1 0 15 51 1 0 16 17 1 0 16 52 1 0 16 53 1 0 17 18 1 0 17 24 1 0 17 19 1 0 19 20 1 0 19 40 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 32 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 30 1 0 26 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 37 1 0 31 32 1 0 31 39 1 0 32 33 1 0 32 38 1 0 33 34 2 0 33 35 1 0 35 36 2 0 35 58 1 0 36 37 1 0 36 59 1 0 37 60 1 0 37 61 1 0 38 62 1 0 38 63 1 0 38 64 1 0 39 65 1 0 40 66 1 0 40 67 1 0 40 68 1 0 41 69 1 0 41 70 1 0 41 71 1 0 M END > Phyto_00978 > Withanolide B $$$$ Phyto_00979 SciTegic07211614013D 72 77 0 0 0 0 999 V2000 7.5341 -1.9344 -0.4935 C 0 0 6.3814 -0.9719 -0.3675 C 0 0 6.6338 0.3115 -0.1408 C 0 0 5.5203 1.2678 -0.0050 C 0 0 5.7111 2.4085 0.3685 O 0 0 4.2737 0.8268 -0.3123 O 0 0 3.9871 -0.5256 0.1531 C 0 0 2 0 0 0 4.0932 -0.5693 1.2370 H 0 0 4.9768 -1.4914 -0.5015 C 0 0 2.5592 -0.9110 -0.2385 C 0 0 1 0 0 0 2.4267 -0.7726 -1.3115 H 0 0 2.3098 -2.3771 0.1213 C 0 0 1.5665 -0.0247 0.5164 C 0 0 1 0 0 0 1.7556 1.4588 0.1115 C 0 0 0.3838 1.9422 -0.4332 C 0 0 -0.6086 0.9856 0.2369 C 0 0 2 0 0 0 -0.7610 1.2636 1.2798 H 0 0 0.1372 -0.3721 0.1158 C 0 0 2 0 0 0 -0.5894 -1.3790 0.9833 C 0 0 -1.9730 -1.5592 0.3893 C 0 0 -2.7245 -0.2362 0.3177 C 0 0 1 0 0 0 -2.8831 0.1216 1.3350 H 0 0 -1.9406 0.8128 -0.4642 C 0 0 1 0 0 0 -1.7552 0.4356 -1.4699 H 0 0 -2.7104 2.1162 -0.5537 C 0 0 1 0 0 0 -2.3049 2.8384 -1.2623 H 0 0 -4.2275 2.0937 -0.4139 C 0 0 2 0 0 0 -4.8008 2.7858 -1.0308 H 0 0 -3.3614 2.6556 0.5867 O 0 0 -4.9474 0.8100 -0.0189 C 0 0 2 0 0 0 -4.0801 -0.4100 -0.3599 C 0 0 2 0 0 0 -4.7940 -1.6249 0.1939 C 0 0 -4.1937 -2.4988 0.7838 O 0 0 -6.2463 -1.6983 -0.0154 C 0 0 -6.9241 -0.6407 -0.4457 C 0 0 -6.2816 0.6828 -0.7496 C 0 0 -3.9198 -0.5374 -1.8761 C 0 0 -5.1822 0.8172 1.3907 O 0 0 0.1112 -0.8449 -1.3391 C 0 0 1.7368 -0.1786 1.9269 O 0 0 8.0578 0.7904 -0.0218 C 0 0 8.4731 -1.3948 -0.3709 H 0 0 7.4526 -2.7016 0.2765 H 0 0 7.5101 -2.4031 -1.4773 H 0 0 4.9047 -2.4651 -0.0168 H 0 0 4.7311 -1.5985 -1.5580 H 0 0 2.4422 -2.5155 1.1943 H 0 0 1.2925 -2.6516 -0.1577 H 0 0 3.0169 -3.0085 -0.4166 H 0 0 2.5163 1.5406 -0.6648 H 0 0 2.0429 2.0509 0.9804 H 0 0 0.3428 1.8426 -1.5179 H 0 0 0.1904 2.9717 -0.1319 H 0 0 -0.0570 -2.3301 0.9715 H 0 0 -0.6578 -1.0060 2.0052 H 0 0 -2.5355 -2.2575 1.0091 H 0 0 -1.8760 -1.9709 -0.6152 H 0 0 -6.7683 -2.6228 0.1825 H 0 0 -7.9908 -0.7369 -0.5844 H 0 0 -6.9449 1.4865 -0.4298 H 0 0 -6.1126 0.7619 -1.8235 H 0 0 -3.4419 0.3606 -2.2677 H 0 0 -3.3028 -1.4064 -2.1046 H 0 0 -4.9006 -0.6571 -2.3364 H 0 0 -5.7253 1.5570 1.6952 H 0 0 0.5282 -0.0688 -1.9809 H 0 0 0.7044 -1.7542 -1.4363 H 0 0 -0.9174 -1.0486 -1.6366 H 0 0 2.6157 0.0677 2.2461 H 0 0 8.0656 1.8645 0.1631 H 0 0 8.5463 0.2757 0.8056 H 0 0 8.5914 0.5772 -0.9481 H 0 0 1 2 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 9 1 0 2 3 2 0 3 4 1 0 3 41 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 45 1 0 9 46 1 0 10 11 1 0 10 12 1 0 10 13 1 0 12 47 1 0 12 48 1 0 12 49 1 0 13 18 1 0 13 14 1 0 13 40 1 0 14 15 1 0 14 50 1 0 14 51 1 0 15 16 1 0 15 52 1 0 15 53 1 0 16 17 1 0 16 23 1 0 16 18 1 0 18 19 1 0 18 39 1 0 19 20 1 0 19 54 1 0 19 55 1 0 20 21 1 0 20 56 1 0 20 57 1 0 21 22 1 0 21 31 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 29 1 0 25 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 36 1 0 30 31 1 0 30 38 1 0 31 32 1 0 31 37 1 0 32 33 2 0 32 34 1 0 34 35 2 0 34 58 1 0 35 36 1 0 35 59 1 0 36 60 1 0 36 61 1 0 37 62 1 0 37 63 1 0 37 64 1 0 38 65 1 0 39 66 1 0 39 67 1 0 39 68 1 0 40 69 1 0 41 70 1 0 41 71 1 0 41 72 1 0 M END > Phyto_00979 > Withanone $$$$ Phyto_00980 SciTegic07211614013D 33 35 0 0 0 0 999 V2000 1.2579 3.2889 -0.9312 C 0 0 1.4488 2.5744 0.2916 O 0 0 1.8662 1.2820 0.1937 C 0 0 3.2238 0.9893 0.1795 C 0 0 3.6635 -0.3260 0.0809 C 0 0 2.7501 -1.3601 -0.0047 C 0 0 1.3794 -1.0739 0.0027 C 0 0 0.9342 0.2552 0.1086 C 0 0 -0.3901 0.5200 0.1209 O 0 0 -1.3155 -0.4472 0.0212 C 0 0 -0.9896 -1.7628 -0.0787 C 0 0 0.3738 -2.1456 -0.0933 C 0 0 0.7026 -3.3173 -0.1822 O 0 0 -2.7428 -0.0683 0.0352 C 0 0 -3.7304 -1.0512 -0.0589 C 0 0 -5.0617 -0.6907 -0.0399 C 0 0 -5.4194 0.6422 0.0610 C 0 0 -4.4460 1.6217 0.1488 C 0 0 -3.1110 1.2749 0.1368 C 0 0 3.1794 -2.6449 -0.1008 O 0 0 4.1305 1.9975 0.2630 O 0 0 0.9259 4.3035 -0.7112 H 0 0 2.1983 3.3256 -1.4812 H 0 0 0.5040 2.7825 -1.5340 H 0 0 4.7219 -0.5406 0.0716 H 0 0 -1.7652 -2.5114 -0.1462 H 0 0 -3.4525 -2.0916 -0.1419 H 0 0 -5.8265 -1.4501 -0.1082 H 0 0 -6.4632 0.9192 0.0715 H 0 0 -4.7322 2.6602 0.2273 H 0 0 -2.3523 2.0404 0.2061 H 0 0 3.2980 -3.0848 0.7521 H 0 0 4.3987 2.3573 -0.5936 H 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 5 25 1 0 6 7 1 0 6 20 1 0 7 12 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 11 26 1 0 12 13 2 0 14 19 1 0 14 15 2 0 15 16 1 0 15 27 1 0 16 17 2 0 16 28 1 0 17 18 1 0 17 29 1 0 18 19 2 0 18 30 1 0 19 31 1 0 20 32 1 0 21 33 1 0 M END > Phyto_00980 > Wogonin $$$$ Phyto_00981 SciTegic07211614013D 53 56 0 0 0 0 999 V2000 -1.3069 3.1817 -0.4684 C 0 0 -1.0703 2.1625 0.5049 O 0 0 -0.8572 0.9007 0.0394 C 0 0 0.4325 0.4770 -0.2545 C 0 0 0.6634 -0.8066 -0.7362 C 0 0 -0.3913 -1.6815 -0.9181 C 0 0 -1.6949 -1.2631 -0.6239 C 0 0 -1.9296 0.0364 -0.1423 C 0 0 -3.1908 0.4304 0.1375 O 0 0 -4.2481 -0.3796 -0.0273 C 0 0 -4.1286 -1.6529 -0.4872 C 0 0 -2.8468 -2.1617 -0.8095 C 0 0 -2.7025 -3.3001 -1.2245 O 0 0 -5.5933 0.1325 0.3033 C 0 0 -6.7147 -0.6831 0.1375 C 0 0 -7.9675 -0.2002 0.4537 C 0 0 -8.1158 1.0931 0.9229 C 0 0 -7.0096 1.9084 1.0846 C 0 0 -5.7503 1.4366 0.7777 C 0 0 -0.1653 -2.9369 -1.3838 O 0 0 1.4773 1.3266 -0.0749 O 0 0 2.7788 0.8311 -0.3953 C 0 0 1 0 0 0 2.7856 0.4643 -1.4217 H 0 0 3.8045 1.9581 -0.2488 C 0 0 1 0 0 0 3.7696 2.3527 0.7667 H 0 0 5.2038 1.4049 -0.5352 C 0 0 2 0 0 0 5.2542 1.0568 -1.5669 H 0 0 5.4836 0.2370 0.4157 C 0 0 1 0 0 0 5.4826 0.5968 1.4446 H 0 0 4.3931 -0.8235 0.2436 C 0 0 2 0 0 0 4.4212 -1.2119 -0.7745 H 0 0 3.1149 -0.2356 0.4942 O 0 0 4.6283 -1.9490 1.2177 C 0 0 3.8296 -2.1621 2.0990 O 0 0 5.7251 -2.7147 1.1064 O 0 0 6.7574 -0.3337 0.1093 O 0 0 6.1755 2.4323 -0.3293 O 0 0 3.5039 3.0011 -1.1782 O 0 0 -0.4462 3.2562 -1.1330 H 0 0 -2.1940 2.9302 -1.0496 H 0 0 -1.4609 4.1361 0.0350 H 0 0 1.6704 -1.1224 -0.9656 H 0 0 -5.0051 -2.2726 -0.6057 H 0 0 -6.6008 -1.6911 -0.2332 H 0 0 -8.8351 -0.8315 0.3306 H 0 0 -9.0996 1.4677 1.1644 H 0 0 -7.1325 2.9167 1.4515 H 0 0 -4.8878 2.0742 0.9036 H 0 0 -0.1937 -3.0099 -2.3476 H 0 0 5.8327 -3.4244 1.7544 H 0 0 6.9978 -1.0833 0.6708 H 0 0 6.0544 3.2071 -0.8950 H 0 0 2.6289 3.3949 -1.0581 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 5 42 1 0 6 7 1 0 6 20 1 0 7 12 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 11 43 1 0 12 13 2 0 14 19 1 0 14 15 2 0 15 16 1 0 15 44 1 0 16 17 2 0 16 45 1 0 17 18 1 0 17 46 1 0 18 19 2 0 18 47 1 0 19 48 1 0 20 49 1 0 21 22 1 0 22 23 1 0 22 32 1 0 22 24 1 0 24 25 1 0 24 26 1 0 24 38 1 0 26 27 1 0 26 28 1 0 26 37 1 0 28 29 1 0 28 30 1 0 28 36 1 0 30 31 1 0 30 32 1 0 30 33 1 0 33 34 2 0 33 35 1 0 35 50 1 0 36 51 1 0 37 52 1 0 38 53 1 0 M END > Phyto_00981 > Wogonoside $$$$ Phyto_00982 SciTegic07211614013D 48 49 0 0 0 0 999 V2000 4.2936 3.4042 0.4377 C 0 0 5.1397 2.2769 -0.0957 C 0 0 4.9235 1.0489 0.3060 C 0 0 3.8570 0.7689 1.3332 C 0 0 2.8686 -0.2218 0.7739 C 0 0 3.0746 -1.5832 0.9553 C 0 0 2.1698 -2.5047 0.4434 C 0 0 1.0552 -2.0724 -0.2508 C 0 0 0.8419 -0.6976 -0.4430 C 0 0 1.7587 0.2273 0.0819 C 0 0 1.5592 1.5577 -0.0942 O 0 0 -0.3390 -0.2288 -1.1855 C 0 0 -0.2551 0.0056 -2.3783 O 0 0 -1.6134 -0.0443 -0.4917 C 0 0 -2.7217 0.2838 -1.1908 C 0 0 -4.0021 0.4692 -0.4937 C 0 0 -4.0771 0.3007 0.8941 C 0 0 -5.2779 0.4803 1.5427 C 0 0 -6.4171 0.8180 0.8208 C 0 0 -6.3491 0.9814 -0.5582 C 0 0 -5.1522 0.8093 -1.2159 C 0 0 -7.5999 0.9884 1.4645 O 0 0 0.1727 -2.9740 -0.7500 O 0 0 0.4573 -4.3556 -0.5212 C 0 0 4.1662 -2.0157 1.6361 O 0 0 6.2345 2.5624 -1.0912 C 0 0 4.7016 3.7461 1.3888 H 0 0 4.2949 4.2284 -0.2756 H 0 0 3.2722 3.0533 0.5855 H 0 0 5.5096 0.2372 -0.0990 H 0 0 3.3406 1.6958 1.5829 H 0 0 4.3168 0.3559 2.2311 H 0 0 2.3375 -3.5617 0.5885 H 0 0 1.9593 1.9121 -0.9001 H 0 0 -1.6683 -0.1704 0.5795 H 0 0 -2.6668 0.4099 -2.2620 H 0 0 -3.1937 0.0344 1.4553 H 0 0 -5.3361 0.3546 2.6138 H 0 0 -7.2369 1.2441 -1.1143 H 0 0 -5.1005 0.9361 -2.2872 H 0 0 -8.1263 0.1807 1.5405 H 0 0 0.4953 -4.5459 0.5514 H 0 0 1.4185 -4.6076 -0.9692 H 0 0 -0.3248 -4.9671 -0.9712 H 0 0 4.9408 -2.1719 1.0788 H 0 0 6.7336 1.6312 -1.3593 H 0 0 5.8042 3.0143 -1.9849 H 0 0 6.9575 3.2481 -0.6494 H 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 10 1 0 5 6 2 0 6 7 1 0 6 25 1 0 7 8 2 0 7 33 1 0 8 9 1 0 8 23 1 0 9 10 2 0 9 12 1 0 10 11 1 0 11 34 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 35 1 0 15 16 1 0 15 36 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 37 1 0 18 19 2 0 18 38 1 0 19 20 1 0 19 22 1 0 20 21 2 0 20 39 1 0 21 40 1 0 22 41 1 0 23 24 1 0 24 42 1 0 24 43 1 0 24 44 1 0 25 45 1 0 26 46 1 0 26 47 1 0 26 48 1 0 M END > Phyto_00982 > Xanthohumol $$$$ Phyto_00983 SciTegic07211614013D 24 26 0 0 0 0 999 V2000 -0.4244 3.0035 0.7884 C 0 0 -0.4421 2.1931 -0.3884 O 0 0 -0.4992 0.8456 -0.2096 C 0 0 0.6728 0.1096 -0.1045 C 0 0 0.6133 -1.2867 0.0807 C 0 0 -0.6202 -1.9332 0.1582 C 0 0 -1.7880 -1.1888 0.0512 C 0 0 -1.7319 0.2062 -0.1339 C 0 0 -3.0047 0.6499 -0.2021 O 0 0 -3.8755 -0.3667 -0.0732 C 0 0 -3.2188 -1.5226 0.0853 C 0 0 1.8646 -2.0427 0.1961 C 0 0 3.0356 -1.3626 0.1080 C 0 0 3.0226 0.0363 -0.0776 C 0 0 4.0810 0.6345 -0.1494 O 0 0 1.8756 0.7248 -0.1775 O 0 0 -1.3300 2.8230 1.3675 H 0 0 0.4483 2.7507 1.3906 H 0 0 -0.3780 4.0549 0.5049 H 0 0 -0.6669 -3.0027 0.3004 H 0 0 -4.9505 -0.2651 -0.0939 H 0 0 -3.6532 -2.5032 0.2120 H 0 0 1.8545 -3.1127 0.3429 H 0 0 3.9750 -1.8898 0.1846 H 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 16 1 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 20 1 0 7 11 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 21 1 0 11 22 1 0 12 13 2 0 12 23 1 0 13 14 1 0 13 24 1 0 14 15 2 0 14 16 1 0 M END > Phyto_00983 > Xanthotoxin $$$$ Phyto_00984 SciTegic07211614013D 21 23 0 0 0 0 999 V2000 1.7951 -1.8867 0.0152 C 0 0 2.9806 -1.2262 0.0046 C 0 0 2.9980 0.1849 -0.0056 C 0 0 4.0691 0.7643 -0.0095 O 0 0 1.8662 0.9050 -0.0114 O 0 0 0.6503 0.3115 -0.0074 C 0 0 -0.5055 1.0800 -0.0124 C 0 0 -1.7517 0.4629 -0.0085 C 0 0 -1.8381 -0.9428 0.0021 C 0 0 -3.2758 -1.2473 0.0039 C 0 0 -3.9073 -0.0667 -0.0052 C 0 0 -3.0146 0.9389 -0.0125 O 0 0 -0.6868 -1.7197 0.0079 C 0 0 0.5606 -1.0954 0.0031 C 0 0 -0.4191 2.4377 -0.0226 O 0 0 1.7618 -2.9661 0.0279 H 0 0 3.9083 -1.7791 0.0087 H 0 0 -3.7314 -2.2264 0.0106 H 0 0 -4.9799 0.0597 -0.0059 H 0 0 -0.7567 -2.7974 0.0163 H 0 0 -0.3947 2.8369 0.8579 H 0 0 1 14 1 0 1 2 2 0 1 16 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 14 1 0 6 7 2 0 7 8 1 0 7 15 1 0 8 12 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 10 18 1 0 11 12 1 0 11 19 1 0 13 14 2 0 13 20 1 0 15 21 1 0 M END > Phyto_00984 > Xanthotoxol $$$$ Phyto_00985 SciTegic07211614013D 72 77 0 0 0 0 999 V2000 7.3514 -0.4451 -0.6724 C 0 0 6.6390 0.8852 -0.4207 C 0 0 1 0 0 0 7.3743 1.6885 -0.3733 H 0 0 5.6532 1.1611 -1.5608 C 0 0 4.5887 0.0576 -1.5761 C 0 0 3.9194 -0.0091 -0.2083 C 0 0 2 0 0 0 2.8706 -1.1410 -0.1864 C 0 0 2 0 0 0 2.3624 -1.2174 -1.1476 H 0 0 1.8894 -0.6650 0.9333 C 0 0 1 0 0 0 2.0239 -1.1873 1.8806 H 0 0 2.1835 0.8607 1.0424 C 0 0 1 0 0 0 2.5386 1.1274 2.0377 H 0 0 3.1559 1.1847 0.0351 O 0 0 0.8552 1.5870 0.7023 C 0 0 -0.2105 0.5241 0.9933 C 0 0 2 0 0 0 -0.3652 0.4237 2.0676 H 0 0 0.4576 -0.7529 0.4173 C 0 0 2 0 0 0 -0.3572 -1.9417 0.8880 C 0 0 -1.7455 -1.8222 0.2445 C 0 0 -2.4187 -0.5001 0.6051 C 0 0 1 0 0 0 -2.6105 -0.4940 1.6780 H 0 0 -1.5314 0.7050 0.2656 C 0 0 1 0 0 0 -1.3644 0.7589 -0.8101 H 0 0 -2.2294 1.9710 0.7760 C 0 0 -3.6146 2.0524 0.1982 C 0 0 -4.2779 1.0053 -0.1974 C 0 0 -3.7561 -0.3981 -0.1077 C 0 0 2 0 0 0 -4.7960 -1.2666 0.6072 C 0 0 -6.1351 -1.1580 -0.1252 C 0 0 -6.6385 0.2841 -0.0438 C 0 0 1 0 0 0 -6.7051 0.5870 1.0011 H 0 0 -5.6652 1.2081 -0.7820 C 0 0 -7.9303 0.3724 -0.6484 O 0 0 -3.5826 -0.9355 -1.5296 C 0 0 0.4535 -0.6951 -1.1116 C 0 0 3.5172 -2.4749 0.1922 C 0 0 4.8778 -0.2101 0.8218 O 0 0 5.8737 0.8136 0.9045 C 0 0 7.8935 -0.3941 -1.6167 H 0 0 8.0526 -0.6409 0.1389 H 0 0 6.6159 -1.2482 -0.7186 H 0 0 6.1867 1.1666 -2.5113 H 0 0 5.1746 2.1277 -1.4035 H 0 0 5.0595 -0.8999 -1.7985 H 0 0 3.8413 0.2828 -2.3369 H 0 0 0.8330 1.8764 -0.3483 H 0 0 0.7168 2.4565 1.3450 H 0 0 0.1209 -2.8687 0.5715 H 0 0 -0.4500 -1.9221 1.9739 H 0 0 -2.3705 -2.6458 0.5897 H 0 0 -1.6406 -1.8846 -0.8386 H 0 0 -2.3110 1.9293 1.8621 H 0 0 -1.6503 2.8480 0.4867 H 0 0 -4.0719 3.0245 0.0878 H 0 0 -4.4702 -2.3067 0.5972 H 0 0 -4.9056 -0.9289 1.6378 H 0 0 -6.8606 -1.8222 0.3445 H 0 0 -6.0098 -1.4396 -1.1707 H 0 0 -5.9717 2.2457 -0.6495 H 0 0 -5.6563 0.9605 -1.8435 H 0 0 -8.3122 1.2606 -0.6323 H 0 0 -3.2588 -1.9755 -1.4880 H 0 0 -4.5324 -0.8716 -2.0606 H 0 0 -2.8330 -0.3422 -2.0533 H 0 0 1.1020 0.1145 -1.4463 H 0 0 0.8176 -1.6413 -1.5119 H 0 0 -0.5619 -0.5174 -1.4657 H 0 0 3.9883 -2.3854 1.1711 H 0 0 2.7537 -3.2521 0.2262 H 0 0 4.2702 -2.7375 -0.5508 H 0 0 6.5672 0.5819 1.7129 H 0 0 5.3945 1.7728 1.1001 H 0 0 1 2 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 3 1 0 2 38 1 0 2 4 1 0 4 5 1 0 4 42 1 0 4 43 1 0 5 6 1 0 5 44 1 0 5 45 1 0 6 13 1 0 6 7 1 0 6 37 1 0 7 8 1 0 7 9 1 0 7 36 1 0 9 10 1 0 9 17 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 14 46 1 0 14 47 1 0 15 16 1 0 15 22 1 0 15 17 1 0 17 18 1 0 17 35 1 0 18 19 1 0 18 48 1 0 18 49 1 0 19 20 1 0 19 50 1 0 19 51 1 0 20 21 1 0 20 27 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 52 1 0 24 53 1 0 25 26 2 0 25 54 1 0 26 32 1 0 26 27 1 0 27 28 1 0 27 34 1 0 28 29 1 0 28 55 1 0 28 56 1 0 29 30 1 0 29 57 1 0 29 58 1 0 30 31 1 0 30 32 1 0 30 33 1 0 32 59 1 0 32 60 1 0 33 61 1 0 34 62 1 0 34 63 1 0 34 64 1 0 35 65 1 0 35 66 1 0 35 67 1 0 36 68 1 0 36 69 1 0 36 70 1 0 37 38 1 0 38 71 1 0 38 72 1 0 M END > Phyto_00985 > Yamogenin $$$$ Phyto_00986 SciTegic07211614013D 33 34 0 0 0 0 999 V2000 6.5884 1.5394 0.0007 C 0 0 6.1559 0.1774 0.0000 O 0 0 4.8162 -0.0440 0.0007 C 0 0 4.3295 -1.3458 0.0000 C 0 0 2.9718 -1.5758 0.0002 C 0 0 2.0817 -0.4960 0.0011 C 0 0 2.5770 0.8128 -0.0036 C 0 0 3.9365 1.0319 0.0015 C 0 0 0.6308 -0.7358 0.0008 C 0 0 -0.2256 0.3074 0.0016 C 0 0 -1.6680 0.0690 0.0014 C 0 0 -2.5361 1.1395 -0.0037 C 0 0 -3.9212 0.9067 0.0010 C 0 0 -4.3797 -0.4027 -0.0001 C 0 0 -3.4552 -1.4506 -0.0005 C 0 0 -3.8486 -2.6057 -0.0011 O 0 0 -2.1348 -1.1948 0.0003 O 0 0 -4.7942 1.9425 0.0009 O 0 0 -6.1859 1.6181 -0.0004 C 0 0 6.2081 2.0418 -0.8887 H 0 0 6.2092 2.0406 0.8913 H 0 0 7.6778 1.5747 0.0001 H 0 0 5.0173 -2.1784 -0.0003 H 0 0 2.5945 -2.5878 -0.0006 H 0 0 1.8942 1.6496 -0.0071 H 0 0 4.3198 2.0416 0.0024 H 0 0 0.2505 -1.7466 -0.0001 H 0 0 0.1546 1.3183 0.0025 H 0 0 -2.1542 2.1497 -0.0074 H 0 0 -5.4396 -0.6099 -0.0011 H 0 0 -6.4224 1.0358 -0.8909 H 0 0 -6.7730 2.5365 -0.0003 H 0 0 -6.4238 1.0347 0.8891 H 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 4 23 1 0 5 6 2 0 5 24 1 0 6 7 1 0 6 9 1 0 7 8 2 0 7 25 1 0 8 26 1 0 9 10 2 0 9 27 1 0 10 11 1 0 10 28 1 0 11 17 1 0 11 12 2 0 12 13 1 0 12 29 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 30 1 0 15 16 2 0 15 17 1 0 18 19 1 0 19 31 1 0 19 32 1 0 19 33 1 0 M END > Phyto_00986 > Yangonin $$$$ Phyto_00987 SciTegic07211614013D 52 56 0 0 0 0 999 V2000 3.7304 4.0601 -0.0304 C 0 0 3.8160 2.7197 -0.5819 O 0 0 2.9673 1.8032 -0.0907 C 0 0 2.1788 2.1108 0.7717 O 0 0 2.9977 0.3906 -0.6147 C 0 0 1 0 0 0 2.7922 0.3940 -1.6852 H 0 0 4.3787 -0.2193 -0.3611 C 0 0 2 0 0 0 5.1361 0.3712 -0.8765 H 0 0 4.4115 -1.6561 -0.8845 C 0 0 3.3421 -2.4886 -0.1729 C 0 0 1.9669 -1.8749 -0.4377 C 0 0 2 0 0 0 1.7781 -1.8584 -1.5111 H 0 0 1.9391 -0.4444 0.1059 C 0 0 2 0 0 0 2.1568 -0.4580 1.1739 H 0 0 0.5504 0.1567 -0.1228 C 0 0 -0.4890 -0.7296 0.5667 C 0 0 1 0 0 0 -0.2815 -0.7699 1.6360 H 0 0 -1.8722 -0.1722 0.3424 C 0 0 -2.9325 -0.9552 0.0235 C 0 0 -2.8469 -2.4524 -0.1352 C 0 0 -1.5264 -2.9262 0.4880 C 0 0 -0.4265 -2.0855 0.0029 N 0 0 0.8851 -2.7043 0.2562 C 0 0 -4.0786 -0.0841 -0.1114 C 0 0 -5.4225 -0.3217 -0.4156 C 0 0 -6.2523 0.7717 -0.4587 C 0 0 -5.7920 2.0549 -0.2148 C 0 0 -4.4638 2.3262 0.1032 C 0 0 -3.6000 1.2347 0.1509 C 0 0 -2.2634 1.1368 0.4141 N 0 0 4.6485 -0.2182 1.0422 O 0 0 2.7323 4.4618 -0.2051 H 0 0 3.9254 4.0251 1.0415 H 0 0 4.4692 4.6997 -0.5133 H 0 0 4.2168 -1.6559 -1.9570 H 0 0 5.3935 -2.0891 -0.6942 H 0 0 3.5383 -2.4934 0.8992 H 0 0 3.3640 -3.5102 -0.5523 H 0 0 0.5126 1.1607 0.2999 H 0 0 0.3434 0.2023 -1.1920 H 0 0 -2.8678 -2.7117 -1.1937 H 0 0 -3.6854 -2.9250 0.3764 H 0 0 -1.3430 -3.9629 0.2059 H 0 0 -1.5895 -2.8510 1.5736 H 0 0 0.8915 -3.7185 -0.1431 H 0 0 1.0794 -2.7326 1.3284 H 0 0 -5.7908 -1.3186 -0.6075 H 0 0 -7.2971 0.6263 -0.6905 H 0 0 -6.4903 2.8774 -0.2632 H 0 0 -4.1157 3.3307 0.2933 H 0 0 -1.6793 1.8832 0.6206 H 0 0 5.5090 -0.5913 1.2776 H 0 0 1 2 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 13 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 31 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 12 1 0 11 23 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 39 1 0 15 40 1 0 16 17 1 0 16 22 1 0 16 18 1 0 18 30 1 0 18 19 2 0 19 20 1 0 19 24 1 0 20 21 1 0 20 41 1 0 20 42 1 0 21 22 1 0 21 43 1 0 21 44 1 0 22 23 1 0 23 45 1 0 23 46 1 0 24 29 1 0 24 25 2 0 25 26 1 0 25 47 1 0 26 27 2 0 26 48 1 0 27 28 1 0 27 49 1 0 28 29 2 0 28 50 1 0 29 30 1 0 30 51 1 0 31 52 1 0 M END > Phyto_00987 > Yohimbine $$$$