ALG_22 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 2.3336 1.4846 1.0937 C 0 0 0 0 0 0 2.6387 2.4486 0.6680 H 0 0 0 0 0 0 3.2277 1.0115 1.5021 H 0 0 0 0 0 0 1.6982 1.7298 1.9482 H 0 0 0 0 0 0 1.6113 0.6032 0.0341 C 0 0 2 0 0 0 0.2489 1.2723 -0.1413 C 0 0 0 0 0 0 0.2570 2.2957 -0.5170 H 0 0 0 0 0 0 -0.9456 0.7303 0.1067 C 0 0 0 0 0 0 -1.8734 1.2536 -0.0908 H 0 0 0 0 0 0 -1.0523 -0.6042 0.7193 C 0 0 0 0 0 0 0.1762 -1.1392 1.4534 C 0 0 0 0 0 0 -0.0282 -2.6388 1.7695 C 0 0 0 0 0 0 -0.3574 -3.2076 0.8933 H 0 0 0 0 0 0 -0.8112 -2.7862 2.5236 H 0 0 0 0 0 0 0.8919 -3.0890 2.1578 H 0 0 0 0 0 0 0.2587 -0.4206 2.8185 C 0 0 0 0 0 0 0.1057 0.6583 2.7442 H 0 0 0 0 0 0 1.2213 -0.6063 3.3067 H 0 0 0 0 0 0 -0.5282 -0.7715 3.4978 H 0 0 0 0 0 0 1.4563 -0.8833 0.5649 C 0 0 1 0 0 0 2.3134 -1.1060 1.2146 H 0 0 0 0 0 0 -2.1265 -1.1926 0.6721 O 0 0 0 0 0 0 1.5465 -1.8800 -0.6148 C 0 0 0 0 0 0 0.7683 -1.6580 -1.3509 H 0 0 0 0 0 0 1.3577 -2.9002 -0.2719 H 0 0 0 0 0 0 2.9296 -1.8944 -1.2741 C 0 0 2 0 0 0 2.8493 -2.4283 -2.2130 H 0 0 0 0 0 0 3.8093 -2.6808 -0.4124 O 0 0 0 0 0 0 3.5367 -0.4712 -1.5154 C 0 0 2 0 0 0 4.6603 -0.2233 -0.4562 C 0 0 0 0 0 0 4.9912 0.8212 -0.4554 H 0 0 0 0 0 0 5.5415 -0.8498 -0.6380 H 0 0 0 0 0 0 4.3389 -0.4589 0.5599 H 0 0 0 0 0 0 2.4550 0.6765 -1.3426 C 0 0 1 0 0 0 3.0258 1.6179 -1.3149 H 0 0 0 0 0 0 4.1459 -0.3951 -2.9733 C 0 0 1 0 0 0 3.2094 -0.2747 -4.1849 C 0 0 1 0 0 0 2.2926 -1.4966 -4.4145 C 0 0 0 0 0 0 2.8682 -2.4266 -4.4762 H 0 0 0 0 0 0 1.7211 -1.3872 -5.3441 H 0 0 0 0 0 0 1.5451 -1.6380 -3.6333 H 0 0 0 0 0 0 2.3348 0.9662 -3.9065 C 0 0 0 0 0 0 1.6217 1.1212 -4.7266 H 0 0 0 0 0 0 2.9600 1.8683 -3.8662 H 0 0 0 0 0 0 1.5555 0.8620 -2.5981 C 0 0 0 0 0 0 0.7967 0.0790 -2.6648 H 0 0 0 0 0 0 1.0034 1.8057 -2.5170 H 0 0 0 0 0 0 5.5466 0.1753 -3.1610 C 0 0 2 0 0 0 6.1065 0.5430 -2.3137 H 0 0 0 0 0 0 5.9883 0.8043 -4.4210 C 0 0 0 0 0 0 5.0426 0.9749 -5.3780 O 0 0 0 0 0 0 4.0058 -0.0144 -5.5181 C 0 0 1 0 0 0 4.4967 -1.2182 -6.2944 C 0 0 0 0 0 0 3.2926 0.4691 -6.2031 H 0 0 0 0 0 0 5.2837 -1.2385 -3.1940 O 0 0 0 0 0 0 7.1262 1.2401 -4.5322 O 0 0 0 0 0 0 5.6967 -1.9746 -6.1435 C 0 0 0 0 0 0 6.4915 -1.8330 -5.4252 H 0 0 0 0 0 0 5.6760 -2.9546 -7.1076 C 0 0 0 0 0 0 6.3527 -3.7524 -7.3789 H 0 0 0 0 0 0 4.5530 -2.8551 -7.8584 O 0 0 0 0 0 0 3.8517 -1.8028 -7.3719 C 0 0 0 0 0 0 2.9229 -1.5933 -7.8840 H 0 0 0 0 0 0 4.0801 -3.9993 -0.5543 C 0 0 0 0 0 0 3.5039 -4.7047 -1.7442 C 0 0 0 0 0 0 3.7640 -5.7668 -1.6872 H 0 0 0 0 0 0 3.9344 -4.3062 -2.6660 H 0 0 0 0 0 0 2.4139 -4.6354 -1.7454 H 0 0 0 0 0 0 4.7821 -4.5885 0.2628 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 64 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 36 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 34 35 1 0 0 0 34 45 1 0 0 0 36 37 1 0 0 0 36 48 1 0 0 0 36 55 1 0 0 0 37 38 1 0 0 0 37 42 1 0 0 0 37 52 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 55 1 0 0 0 50 51 1 0 0 0 50 56 2 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 53 57 1 0 0 0 53 62 2 0 0 0 57 58 1 0 0 0 57 59 2 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 64 69 2 0 0 0 65 66 1 0 0 0 65 67 1 0 0 0 65 68 1 0 0 0 M END > 1 > ALG_22.1 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > -1 > 482.572 > 5.947 > 639.242 > 338.637 > 145.708 > 154.897 > 0.000 > 1323.164 > 0.000 > 9.500 > 0.0267250 > 0.0000000 > 0.9118200 > 47.636 > 12.650 > 21.783 > 12.439 > 2.474 > -3.194 > -5.331 > -3.698 > 411.292 > -0.665 > 189.362 > -3.563 > 9.653 > 0.383 > 2 > -0.125 > 3 > 88.219 > 0.000 > 0.000 > 114.980 > 7 > 0 > 0 > 24 > 3 > 21 > 13 > 35 > 0.08443 $$$$ ALG_24 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.2133 0.6833 -0.6513 C 0 0 0 0 0 0 0.0395 1.2398 -1.1618 C 0 0 0 0 0 0 0.1255 2.0911 -1.8290 H 0 0 0 0 0 0 -1.2043 0.7018 -0.8098 C 0 0 0 0 0 0 -2.4107 1.1799 -1.2593 O 0 0 0 0 0 0 -2.3966 2.2984 -2.1359 C 0 0 0 0 0 0 -3.4341 2.5400 -2.3861 H 0 0 0 0 0 0 -1.8760 2.0617 -3.0696 H 0 0 0 0 0 0 -1.9591 3.1762 -1.6490 H 0 0 0 0 0 0 -1.2651 -0.4065 0.0632 C 0 0 0 0 0 0 -2.5231 -0.8727 0.3581 O 0 0 0 0 0 0 -2.6282 -1.9879 1.2334 C 0 0 0 0 0 0 -3.6910 -2.2192 1.3534 H 0 0 0 0 0 0 -2.2256 -1.7517 2.2239 H 0 0 0 0 0 0 -2.1419 -2.8715 0.8072 H 0 0 0 0 0 0 -0.0806 -0.9555 0.5673 C 0 0 0 0 0 0 -0.0906 -1.8071 1.2409 H 0 0 0 0 0 0 1.1527 -0.4053 0.2055 C 0 0 0 0 0 0 2.4026 -0.9690 0.7246 C 0 0 0 0 0 0 3.6663 -0.3152 0.2930 C 0 0 0 0 0 0 4.8482 -0.8511 0.7695 O 0 0 0 0 0 0 5.6034 -0.3959 0.3611 H 0 0 0 0 0 0 3.5784 0.7444 -0.5320 C 0 0 0 0 0 0 4.7583 1.4857 -1.0010 C 0 0 0 0 0 0 2.3954 1.2606 -1.0349 O 0 0 0 0 0 0 2.3828 -1.9349 1.4796 O 0 0 0 0 0 0 5.1210 1.4550 -2.3533 C 0 0 0 0 0 0 4.5330 0.8800 -3.0667 H 0 0 0 0 0 0 6.2478 2.1539 -2.8105 C 0 0 0 0 0 0 6.4897 2.0864 -3.8666 H 0 0 0 0 0 0 7.0246 2.9048 -1.9241 C 0 0 0 0 0 0 8.1506 3.6086 -2.2623 O 0 0 0 0 0 0 8.5797 3.5499 -3.6166 C 0 0 0 0 0 0 9.4910 4.1492 -3.7045 H 0 0 0 0 0 0 7.8301 3.9838 -4.2864 H 0 0 0 0 0 0 8.8264 2.5239 -3.9089 H 0 0 0 0 0 0 6.6372 2.9546 -0.5763 C 0 0 0 0 0 0 7.3718 3.6464 0.3556 O 0 0 0 0 0 0 7.0050 5.0262 0.3445 C 0 0 0 0 0 0 7.5618 5.5258 1.1429 H 0 0 0 0 0 0 5.9357 5.1544 0.5474 H 0 0 0 0 0 0 7.2719 5.5059 -0.6029 H 0 0 0 0 0 0 5.5275 2.2418 -0.1113 C 0 0 0 0 0 0 5.2690 2.2941 0.9441 H 0 0 0 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 26 2 0 0 0 20 21 1 0 0 0 20 23 2 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 27 2 0 0 0 24 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 2 0 0 0 31 32 1 0 0 0 31 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 37 38 1 0 0 0 37 43 2 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 43 44 1 0 0 0 M END > 2 > ALG_24.1 > 0 > 0 > 0 > 0 > 0 > 5 > 0 > 0 > 358.347 > 7.415 > 613.602 > 362.489 > 90.712 > 160.401 > 0.000 > 1076.941 > 1.000 > 6.250 > 0.0510480 > 0.0101860 > 0.8280810 > 35.267 > 10.196 > 16.684 > 9.422 > 2.989 > -4.375 > -4.965 > -5.079 > 1366.726 > -0.620 > 693.435 > -2.146 > 8.749 > 0.631 > 5 > 0.117 > 3 > 100.000 > 0.000 > 0.000 > 87.702 > 7 > 0 > 0 > 16 > 0 > 16 > 0 > 26 > 0.10791 $$$$ ALG_25 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.2157 0.6993 -0.6261 C 0 0 0 0 0 0 0.0427 1.2644 -1.1292 C 0 0 0 0 0 0 0.1297 2.1303 -1.7772 H 0 0 0 0 0 0 -1.2015 0.7154 -0.7954 C 0 0 0 0 0 0 -2.4068 1.2005 -1.2401 O 0 0 0 0 0 0 -2.3912 2.3394 -2.0900 C 0 0 0 0 0 0 -3.4281 2.5844 -2.3397 H 0 0 0 0 0 0 -1.8655 2.1259 -3.0265 H 0 0 0 0 0 0 -1.9583 3.2065 -1.5806 H 0 0 0 0 0 0 -1.2638 -0.4126 0.0519 C 0 0 0 0 0 0 -2.5220 -0.8889 0.3294 O 0 0 0 0 0 0 -2.6286 -2.0239 1.1786 C 0 0 0 0 0 0 -3.6913 -2.2608 1.2876 H 0 0 0 0 0 0 -2.2320 -1.8092 2.1763 H 0 0 0 0 0 0 -2.1375 -2.8963 0.7351 H 0 0 0 0 0 0 -0.0802 -0.9696 0.5498 C 0 0 0 0 0 0 -0.0921 -1.8370 1.2031 H 0 0 0 0 0 0 1.1537 -0.4080 0.2067 C 0 0 0 0 0 0 2.4030 -0.9800 0.7190 C 0 0 0 0 0 0 3.6677 -0.3211 0.2967 C 0 0 0 0 0 0 4.8506 -0.8687 0.7571 O 0 0 0 0 0 0 5.6041 -0.4164 0.3425 H 0 0 0 0 0 0 3.5805 0.7540 -0.5078 C 0 0 0 0 0 0 4.7640 1.4910 -0.9755 C 0 0 0 0 0 0 2.3983 1.2867 -0.9935 O 0 0 0 0 0 0 2.3819 -1.9579 1.4584 O 0 0 0 0 0 0 5.1624 1.3986 -2.3145 C 0 0 0 0 0 0 4.5993 0.7844 -3.0151 H 0 0 0 0 0 0 6.2888 2.0931 -2.7749 C 0 0 0 0 0 0 6.5562 1.9864 -3.8215 H 0 0 0 0 0 0 7.0318 2.8945 -1.9038 C 0 0 0 0 0 0 8.1454 3.6145 -2.2523 O 0 0 0 0 0 0 8.5733 3.5502 -3.6063 C 0 0 0 0 0 0 9.4621 4.1806 -3.7064 H 0 0 0 0 0 0 7.8074 3.9452 -4.2817 H 0 0 0 0 0 0 8.8569 2.5292 -3.8824 H 0 0 0 0 0 0 6.6238 2.9866 -0.5644 C 0 0 0 0 0 0 7.3448 3.7720 0.2975 O 0 0 0 0 0 0 6.9301 3.7625 1.1745 H 0 0 0 0 0 0 5.5013 2.2953 -0.0978 C 0 0 0 0 0 0 5.1930 2.3842 0.9409 H 0 0 0 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 26 2 0 0 0 20 21 1 0 0 0 20 23 2 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 27 2 0 0 0 24 40 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 2 0 0 0 31 32 1 0 0 0 31 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 37 38 1 0 0 0 37 40 2 0 0 0 38 39 1 0 0 0 40 41 1 0 0 0 M END > 3 > ALG_25.1 > 0 > 0 > 0 > 0 > 0 > 5 > 0 > -2 > 344.320 > 5.051 > 595.565 > 277.906 > 146.423 > 171.235 > 0.000 > 1027.003 > 2.000 > 6.250 > 0.0248450 > 0.0148410 > 0.8265780 > 33.371 > 10.404 > 17.391 > 11.296 > 2.197 > -4.097 > -4.663 > -5.155 > 404.922 > -1.167 > 186.194 > -3.135 > 8.767 > 0.629 > 5 > -0.011 > 3 > 86.478 > 0.000 > 0.000 > 101.725 > 7 > 0 > 0 > 16 > 0 > 16 > 0 > 25 > 0.020192 $$$$ AN_UY_064_1 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 0.8560 1.0782 0.3484 C 0 0 0 0 0 0 -0.2079 1.8731 0.7883 C 0 0 0 0 0 0 -0.0423 2.6751 1.5052 H 0 0 0 0 0 0 -1.4968 1.6397 0.3072 C 0 0 0 0 0 0 -2.3241 2.2562 0.6501 H 0 0 0 0 0 0 -1.7242 0.6168 -0.6129 C 0 0 0 0 0 0 -2.7286 0.4357 -0.9875 H 0 0 0 0 0 0 -0.6634 -0.1747 -1.0543 C 0 0 0 0 0 0 -0.8528 -0.9699 -1.7728 H 0 0 0 0 0 0 0.6286 0.0574 -0.5712 C 0 0 0 0 0 0 1.7405 -0.7829 -1.0403 C 0 0 0 0 0 0 1.5438 -1.6653 -1.8681 O 0 0 0 0 0 0 3.0894 -0.5529 -0.5021 C 0 0 0 0 0 0 3.3177 0.4632 0.4201 C 0 0 0 0 0 0 2.2112 1.3275 0.8637 C 0 0 0 0 0 0 2.4143 2.2433 1.6531 O 0 0 0 0 0 0 4.1442 -1.3676 -0.9180 C 0 0 0 0 0 0 3.9764 -2.1688 -1.6348 H 0 0 0 0 0 0 5.4235 -1.1792 -0.3864 C 0 0 0 0 0 0 6.4180 -2.0071 -0.8552 O 0 0 0 0 0 0 6.9667 -2.9391 0.0225 C 0 0 0 0 0 0 5.6807 -0.1326 0.5128 C 0 0 0 0 0 0 7.0557 0.1398 1.0507 C 0 0 0 0 0 0 7.3086 -0.5839 1.8312 H 0 0 0 0 0 0 7.1205 1.1434 1.4851 H 0 0 0 0 0 0 7.8010 0.0934 0.2505 H 0 0 0 0 0 0 4.6074 0.6743 0.9250 C 0 0 0 0 0 0 4.7806 1.4797 1.6378 H 0 0 0 0 0 0 6.2607 -3.7942 0.7759 C 0 0 0 0 0 0 4.8766 -3.8374 0.7738 O 0 0 0 0 0 0 4.6416 -4.5615 1.3942 H 0 0 0 0 0 0 6.9137 -4.7874 1.6539 C 0 0 0 0 0 0 6.2092 -5.5529 2.3031 O 0 0 0 0 0 0 8.3719 -4.8211 1.7113 C 0 0 0 0 0 0 9.1183 -3.9628 0.9134 C 0 0 0 0 0 0 8.4520 -3.0122 0.0115 C 0 0 0 0 0 0 9.1220 -2.2920 -0.7201 O 0 0 0 0 0 0 9.0111 -5.7241 2.5669 C 0 0 0 0 0 0 8.4335 -6.4015 3.1931 H 0 0 0 0 0 0 10.4047 -5.7612 2.6211 C 0 0 0 0 0 0 10.9046 -6.4615 3.2860 H 0 0 0 0 0 0 11.1567 -4.9011 1.8217 C 0 0 0 0 0 0 12.2429 -4.9307 1.8634 H 0 0 0 0 0 0 10.5162 -4.0026 0.9670 C 0 0 0 0 0 0 11.1153 -3.3377 0.3473 H 0 0 0 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 29 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 27 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 35 44 1 0 0 0 36 37 2 0 0 0 38 39 1 0 0 0 38 40 2 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 42 43 1 0 0 0 42 44 2 0 0 0 44 45 1 0 0 0 M END > 4 > AN_UY_064_1.1 > 1 > 0 > 0 > 0 > 0 > 3 > 0 > -2 > 410.382 > 5.254 > 643.791 > 60.560 > 195.403 > 387.828 > 0.000 > 1162.671 > 1.000 > 9.250 > 0.0237430 > 0.0143680 > 0.8305980 > 42.154 > 13.355 > 21.330 > 15.150 > 1.815 > -4.120 > -5.283 > -6.123 > 138.961 > -1.506 > 58.603 > -3.467 > 9.810 > 1.868 > 2 > -0.170 > 3 > 75.925 > 0.000 > 0.000 > 131.848 > 6 > 0 > 0 > 24 > 0 > 24 > 0 > 31 > 0.010633 $$$$ AN_UY_092 3D Structure written by MMmdl. 53 58 0 0 1 0 999 V2000 1.2298 0.7500 -0.1500 C 0 0 0 0 0 0 0.0000 1.4200 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 H 0 0 0 0 0 0 -1.2298 0.7500 -0.1500 C 0 0 0 0 0 0 -1.2298 -0.7500 0.1500 C 0 0 0 0 0 0 -0.0000 -1.4200 0.0000 C 0 0 0 0 0 0 -0.0000 -2.5000 0.0000 H 0 0 0 0 0 0 1.2298 -0.7500 0.1500 C 0 0 0 0 0 0 -2.5288 1.5000 0.1500 O 0 0 0 0 0 0 -3.8278 0.7500 -0.1500 C 0 0 0 0 0 0 -4.1319 0.9256 -1.6166 C 0 0 0 0 0 0 -3.3374 0.4669 -2.2108 H 0 0 0 0 0 0 -4.1931 1.9914 -1.8509 H 0 0 0 0 0 0 -5.0855 0.4456 -1.8509 H 0 0 0 0 0 0 -4.9239 1.3828 0.6698 C 0 0 0 0 0 0 -5.8678 0.8668 0.4764 H 0 0 0 0 0 0 -5.0219 2.4364 0.3958 H 0 0 0 0 0 0 -4.6766 1.3040 1.7316 H 0 0 0 0 0 0 -3.8278 -0.7500 0.1500 C 0 0 0 0 0 0 -4.6962 -1.2514 0.5511 H 0 0 0 0 0 0 -2.5288 -1.5000 -0.1500 C 0 0 0 0 0 0 -2.5288 -2.5028 -0.5511 H 0 0 0 0 0 0 2.5669 -1.4780 -0.2942 C 0 0 1 0 0 0 2.3894 -1.4042 -1.3671 H 0 0 0 0 0 0 3.7897 -0.7720 0.2942 C 0 0 2 0 0 0 3.8146 -0.5814 1.3671 H 0 0 0 0 0 0 3.8278 0.7500 -0.1500 C 0 0 0 0 0 0 4.0476 0.8769 -1.2100 H 0 0 0 0 0 0 4.6201 1.2074 0.4426 H 0 0 0 0 0 0 2.5288 1.5000 0.1500 O 0 0 0 0 0 0 2.8356 -2.9701 -0.0909 O 0 0 0 0 0 0 4.3736 -3.0731 -0.1407 C 0 0 0 0 0 0 4.9319 -1.7870 0.0846 C 0 0 0 0 0 0 5.2250 -4.1877 -0.3628 C 0 0 0 0 0 0 4.8004 -5.1658 -0.5342 H 0 0 0 0 0 0 6.6218 -4.0795 -0.2185 C 0 0 0 0 0 0 7.2056 -2.6667 -0.2755 C 0 0 0 0 0 0 6.3415 -1.6155 0.0878 C 0 0 0 0 0 0 6.7661 -0.6373 0.2591 H 0 0 0 0 0 0 7.5152 -5.2026 -0.7480 C 0 0 0 0 0 0 7.1131 -6.0383 -1.3016 H 0 0 0 0 0 0 9.0102 -5.0757 -0.4497 C 0 0 0 0 0 0 9.6193 -5.9353 -0.2121 H 0 0 0 0 0 0 9.5939 -3.6629 -0.5067 C 0 0 0 0 0 0 9.9135 -3.3553 -1.9479 C 0 0 0 0 0 0 10.3337 -2.3490 -2.0212 H 0 0 0 0 0 0 8.9992 -3.4126 -2.5441 H 0 0 0 0 0 0 10.6392 -4.0814 -2.3232 H 0 0 0 0 0 0 10.8665 -3.6583 0.3024 C 0 0 0 0 0 0 10.6349 -3.8813 1.3470 H 0 0 0 0 0 0 11.3372 -2.6741 0.2356 H 0 0 0 0 0 0 11.5499 -4.4162 -0.0891 H 0 0 0 0 0 0 8.7006 -2.5398 0.0229 O 0 0 0 0 0 0 1 2 2 0 0 0 1 8 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 31 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 33 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 36 37 1 0 0 0 36 40 1 0 0 0 37 38 2 0 0 0 37 53 1 0 0 0 38 39 1 0 0 0 40 41 1 0 0 0 40 42 2 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 44 45 1 0 0 0 44 49 1 0 0 0 44 53 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 M END > 5 > AN_UY_092.1 > 2 > 0 > 0 > 0 > 0 > 0 > 0 > 1 > 388.462 > 4.575 > 714.731 > 367.283 > 48.414 > 299.034 > 0.000 > 1275.813 > 0.000 > 3.000 > 0.0164060 > 0.0000000 > 0.7959410 > 47.760 > 12.572 > 17.484 > 6.758 > 6.173 > -8.191 > -7.106 > -6.260 > 3441.805 > 0.054 > 1881.709 > -1.358 > 8.335 > 1.139 > 2 > 1.519 > 1 > 100.000 > 0.000 > 0.000 > 38.556 > 4 > 1 > 1 > 25 > 0 > 25 > 5 > 29 > 0.00011 $$$$ AN_UY_093 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.4941 0.8725 1.9302 C 0 0 0 0 0 0 0.4172 1.4150 2.6283 C 0 0 0 0 0 0 0.5897 2.2494 3.3010 H 0 0 0 0 0 0 -0.8591 0.8782 2.4518 C 0 0 0 0 0 0 -1.0817 -0.2025 1.5861 C 0 0 0 0 0 0 0.0092 -0.7345 0.8787 C 0 0 0 0 0 0 -0.1450 -1.5585 0.1843 H 0 0 0 0 0 0 1.2944 -0.2124 1.0579 C 0 0 0 0 0 0 -1.9228 1.4095 3.1293 O 0 0 0 0 0 0 -1.6090 2.1436 3.6825 H 0 0 0 0 0 0 -3.5775 -0.4818 -0.9216 C 0 0 0 0 0 0 -3.2123 -1.8184 -1.5044 C 0 0 0 0 0 0 -2.5527 -2.4088 -0.8653 H 0 0 0 0 0 0 -2.6925 -1.6821 -2.4590 H 0 0 0 0 0 0 -4.1164 -2.4087 -1.6864 H 0 0 0 0 0 0 -4.3860 0.3947 -1.8428 C 0 0 0 0 0 0 -4.6386 1.3580 -1.3872 H 0 0 0 0 0 0 -5.3246 -0.1018 -2.1104 H 0 0 0 0 0 0 -3.8256 0.5987 -2.7610 H 0 0 0 0 0 0 -3.2324 -0.0476 0.3066 C 0 0 0 0 0 0 -3.5525 0.9496 0.6101 H 0 0 0 0 0 0 -2.4629 -0.7784 1.3734 C 0 0 0 0 0 0 -3.0328 -0.7323 2.3102 H 0 0 0 0 0 0 -2.3803 -1.8500 1.1640 H 0 0 0 0 0 0 2.4818 -0.7129 0.2939 C 0 0 1 0 0 0 2.5649 -0.0777 -0.6051 H 0 0 0 0 0 0 3.6939 -0.5705 1.2124 C 0 0 2 0 0 0 3.5270 -1.0969 2.1650 H 0 0 0 0 0 0 3.8639 0.9074 1.4720 C 0 0 0 0 0 0 4.0036 1.4824 0.5483 H 0 0 0 0 0 0 4.7463 1.0864 2.0957 H 0 0 0 0 0 0 2.7230 1.4459 2.1749 O 0 0 0 0 0 0 2.4847 -2.0805 -0.1705 O 0 0 0 0 0 0 3.8451 -2.2966 -0.3222 C 0 0 0 0 0 0 4.6239 -1.3925 0.4094 C 0 0 0 0 0 0 4.4054 -3.2850 -1.1001 C 0 0 0 0 0 0 3.7927 -3.9829 -1.6569 H 0 0 0 0 0 0 5.7965 -3.3372 -1.1495 C 0 0 0 0 0 0 6.5945 -2.4307 -0.4284 C 0 0 0 0 0 0 7.6785 -2.4894 -0.4713 H 0 0 0 0 0 0 6.0026 -1.4472 0.3722 C 0 0 0 0 0 0 6.6148 -0.7669 0.9548 H 0 0 0 0 0 0 6.3643 -4.3073 -1.9271 O 0 0 0 0 0 0 7.3305 -4.2297 -1.8670 H 0 0 0 0 0 0 1 2 2 0 0 0 1 8 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 20 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 33 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 35 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 35 41 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 38 39 1 0 0 0 38 43 1 0 0 0 39 40 1 0 0 0 39 41 2 0 0 0 41 42 1 0 0 0 43 44 1 0 0 0 M END > 6 > AN_UY_093.1 > 0 > 0 > 0 > 0 > 0 > 4 > 0 > 0 > 324.376 > 4.023 > 577.827 > 275.564 > 94.303 > 207.961 > 0.000 > 1026.277 > 2.000 > 3.000 > 0.0157680 > 0.0073420 > 0.8515490 > 34.335 > 10.346 > 15.770 > 8.168 > 3.846 > -4.876 > -5.303 > -4.926 > 1263.653 > -0.545 > 637.085 > -2.141 > 8.850 > -0.095 > 7 > 0.574 > 3 > 100.000 > 0.000 > 0.000 > 60.774 > 4 > 0 > 1 > 17 > 0 > 17 > 3 > 24 > 0.031217 $$$$ AN_UY_094 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.2916 0.6429 -0.5975 C 0 0 0 0 0 0 0.2032 1.2810 -1.1960 C 0 0 0 0 0 0 0.2813 2.3280 -1.4720 H 0 0 0 0 0 0 -0.9638 0.5569 -1.4284 C 0 0 0 0 0 0 -2.0544 1.1330 -2.0118 O 0 0 0 0 0 0 -1.8543 2.0634 -2.2075 H 0 0 0 0 0 0 -1.0555 -0.7865 -1.0714 C 0 0 0 0 0 0 -1.9734 -1.3368 -1.2609 H 0 0 0 0 0 0 0.0339 -1.4206 -0.4718 C 0 0 0 0 0 0 -0.0370 -2.4696 -0.1935 H 0 0 0 0 0 0 1.2080 -0.7001 -0.2370 C 0 0 0 0 0 0 2.3707 -1.3443 0.3887 C 0 0 0 0 0 0 2.3217 -2.5192 0.7345 O 0 0 0 0 0 0 3.5865 -0.5084 0.5701 C 0 0 0 0 0 0 4.8260 -1.0335 1.1729 C 0 0 0 0 0 0 3.5051 0.7715 0.1806 C 0 0 0 0 0 0 4.3113 1.4893 0.2795 H 0 0 0 0 0 0 2.4201 1.3938 -0.3888 O 0 0 0 0 0 0 4.7877 -1.7130 2.3981 C 0 0 0 0 0 0 3.8361 -1.8567 2.9043 H 0 0 0 0 0 0 5.9658 -2.2046 2.9683 C 0 0 0 0 0 0 5.9162 -2.8667 4.1681 O 0 0 0 0 0 0 4.9892 -2.9930 4.4261 H 0 0 0 0 0 0 7.2048 -2.0208 2.3421 C 0 0 0 0 0 0 8.2972 -2.5615 2.9712 O 0 0 0 0 0 0 9.4535 -1.7311 2.9836 C 0 0 0 0 0 0 10.0295 -1.9799 3.8805 H 0 0 0 0 0 0 9.2080 -0.6642 3.0353 H 0 0 0 0 0 0 10.0869 -1.9477 2.1185 H 0 0 0 0 0 0 7.2378 -1.3731 1.1022 C 0 0 0 0 0 0 8.4187 -1.2408 0.4229 O 0 0 0 0 0 0 8.2504 -0.8572 -0.4531 H 0 0 0 0 0 0 6.0621 -0.8772 0.5249 C 0 0 0 0 0 0 6.1016 -0.3801 -0.4414 H 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 19 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 2 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 30 31 1 0 0 0 30 33 2 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 M END > 7 > AN_UY_094.1 > 0 > 0 > 0 > 0 > 0 > 5 > 0 > -2 > 300.267 > 7.396 > 510.299 > 86.692 > 180.823 > 242.784 > 0.000 > 875.445 > 3.000 > 5.500 > 0.0624910 > 0.0186680 > 0.8672800 > 27.989 > 10.029 > 17.455 > 12.537 > 1.289 > -2.855 > -4.018 > -4.837 > 191.054 > -1.341 > 82.673 > -3.517 > 8.822 > 0.710 > 4 > -0.269 > 3 > 75.323 > 0.000 > 0.000 > 105.389 > 6 > 0 > 0 > 16 > 0 > 16 > 0 > 22 > 0.127622 $$$$ AN_UY_095_1 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.0472 0.6682 -0.1975 C 0 0 0 0 0 0 -0.0819 1.2736 -0.7463 C 0 0 0 0 0 0 -0.1472 2.3562 -0.8119 H 0 0 0 0 0 0 -1.1217 0.4804 -1.2259 C 0 0 0 0 0 0 -2.1703 1.1570 -1.7827 O 0 0 0 0 0 0 -1.0433 -0.9128 -1.1398 C 0 0 0 0 0 0 0.0885 -1.4956 -0.5296 C 0 0 0 0 0 0 0.1704 -2.8685 -0.3934 O 0 0 0 0 0 0 -0.5301 -3.2852 0.7898 C 0 0 0 0 0 0 -0.3835 -4.3641 0.8967 H 0 0 0 0 0 0 -1.6050 -3.0955 0.7120 H 0 0 0 0 0 0 -0.1227 -2.7973 1.6822 H 0 0 0 0 0 0 1.1779 -0.7129 -0.0977 C 0 0 0 0 0 0 2.4440 -1.2412 0.4342 C 0 0 0 0 0 0 2.6314 -2.6136 0.3920 O 0 0 0 0 0 0 1.8806 -3.0111 -0.0933 H 0 0 0 0 0 0 3.4033 -0.4257 0.8995 C 0 0 0 0 0 0 4.6714 -0.9799 1.4226 C 0 0 0 0 0 0 3.2189 1.0484 0.8641 C 0 0 0 0 0 0 4.0506 1.8258 1.3215 O 0 0 0 0 0 0 2.0548 1.5299 0.2668 O 0 0 0 0 0 0 4.6842 -1.7768 2.5786 C 0 0 0 0 0 0 3.7557 -2.0057 3.0971 H 0 0 0 0 0 0 5.8848 -2.2919 3.0750 C 0 0 0 0 0 0 5.8680 -2.9078 3.9686 H 0 0 0 0 0 0 7.0759 -2.0059 2.4146 C 0 0 0 0 0 0 8.2713 -2.4870 2.8634 O 0 0 0 0 0 0 8.1137 -3.0184 3.6610 H 0 0 0 0 0 0 7.0845 -1.2157 1.2705 C 0 0 0 0 0 0 8.0222 -0.9979 0.7672 H 0 0 0 0 0 0 5.8843 -0.7023 0.7742 C 0 0 0 0 0 0 5.9051 -0.0825 -0.1193 H 0 0 0 0 0 0 -3.3522 0.4223 -2.1624 C 0 0 0 0 0 0 -3.7201 0.9172 -3.5667 C 0 0 0 0 0 0 -2.9222 0.6874 -4.2833 H 0 0 0 0 0 0 -3.8389 2.0072 -3.5781 H 0 0 0 0 0 0 -4.6500 0.4669 -3.9314 H 0 0 0 0 0 0 -4.4582 0.8077 -1.1730 C 0 0 0 0 0 0 -4.5937 1.8953 -1.1434 H 0 0 0 0 0 0 -4.1949 0.5031 -0.1529 H 0 0 0 0 0 0 -5.4184 0.3476 -1.4313 H 0 0 0 0 0 0 -3.1982 -1.0798 -2.1904 C 0 0 0 0 0 0 -4.0128 -1.6658 -2.6094 H 0 0 0 0 0 0 -2.1190 -1.7099 -1.7195 C 0 0 0 0 0 0 -2.0302 -2.7897 -1.7616 H 0 0 0 0 0 0 1 2 2 0 0 0 1 13 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 2 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 22 2 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 31 2 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 38 1 0 0 0 33 42 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 42 43 1 0 0 0 42 44 2 0 0 0 44 45 1 0 0 0 M END > 8 > AN_UY_095_1.1 > 0 > 0 > 0 > 0 > 0 > 4 > 0 > -1 > 366.370 > 10.954 > 611.568 > 224.094 > 133.632 > 253.843 > 0.000 > 1092.264 > 2.000 > 5.500 > 0.1098610 > 0.0127180 > 0.8386970 > 37.414 > 11.546 > 19.732 > 11.291 > 3.079 > -4.744 > -5.545 > -5.353 > 535.390 > -0.944 > 251.811 > -2.704 > 8.690 > 1.067 > 3 > 0.330 > 3 > 93.814 > 0.000 > 0.000 > 91.324 > 6 > 0 > 0 > 20 > 0 > 20 > 1 > 27 > 0.01307 $$$$ AYI_GOD_UB_001 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.1798 0.2161 0.5488 C 0 0 2 0 0 0 1.8268 -0.1263 1.9241 C 0 0 0 0 0 0 2.6284 -0.8614 1.8563 H 0 0 0 0 0 0 1.0829 -0.5481 2.6119 H 0 0 0 0 0 0 2.2236 0.7665 2.4188 H 0 0 0 0 0 0 0.1180 1.3086 0.8890 C 0 0 0 0 0 0 0.6015 2.2660 1.1121 H 0 0 0 0 0 0 -0.4081 1.0271 1.8124 H 0 0 0 0 0 0 -0.9405 1.5329 -0.1776 C 0 0 0 0 0 0 -0.5021 1.9538 -1.0871 H 0 0 0 0 0 0 -1.6595 2.2772 0.1857 H 0 0 0 0 0 0 -1.6777 0.2365 -0.4679 C 0 0 0 0 0 0 -2.4753 0.4341 -1.1957 H 0 0 0 0 0 0 -2.1821 -0.0922 0.4511 H 0 0 0 0 0 0 -0.7469 -0.8872 -0.9798 C 0 0 0 0 0 0 -0.3476 -0.5728 -2.4345 C 0 0 0 0 0 0 0.1998 0.3656 -2.5267 H 0 0 0 0 0 0 -1.2387 -0.4727 -3.0669 H 0 0 0 0 0 0 0.2569 -1.3683 -2.8789 H 0 0 0 0 0 0 -1.5976 -2.1855 -1.0214 C 0 0 0 0 0 0 -1.9221 -2.4808 -0.0172 H 0 0 0 0 0 0 -1.0474 -3.0266 -1.4540 H 0 0 0 0 0 0 -2.5006 -2.0450 -1.6276 H 0 0 0 0 0 0 0.4700 -1.0875 0.0124 C 0 0 1 0 0 0 -0.0114 -1.5264 0.9019 H 0 0 0 0 0 0 1.4784 -2.1733 -0.4569 C 0 0 0 0 0 0 1.1199 -2.6779 -1.3590 H 0 0 0 0 0 0 1.5215 -2.9662 0.3020 H 0 0 0 0 0 0 2.9068 -1.7032 -0.7184 C 0 0 0 0 0 0 3.3879 -2.4166 -1.4005 H 0 0 0 0 0 0 3.5052 -1.7466 0.1965 H 0 0 0 0 0 0 2.9488 -0.3179 -1.2759 C 0 0 2 0 0 0 2.2393 0.7804 -0.4877 C 0 0 2 0 0 0 1.6570 1.3482 -1.2241 H 0 0 0 0 0 0 3.2426 1.8320 0.0823 C 0 0 0 0 0 0 2.7441 2.4694 0.8198 H 0 0 0 0 0 0 3.5043 2.5065 -0.7432 H 0 0 0 0 0 0 4.5111 1.3024 0.7044 C 0 0 0 0 0 0 5.7497 1.7266 0.4255 C 0 0 0 0 0 0 6.9367 1.1534 1.0849 C 0 0 0 0 0 0 8.0051 1.9389 0.7671 O 0 0 0 0 0 0 7.5481 3.1337 0.1262 C 0 0 0 0 0 0 8.2758 3.4422 -0.6307 H 0 0 0 0 0 0 7.4736 3.9261 0.8800 H 0 0 0 0 0 0 6.2112 2.7992 -0.4894 C 0 0 0 0 0 0 6.3438 2.3939 -1.4983 H 0 0 0 0 0 0 5.5583 3.6742 -0.5351 H 0 0 0 0 0 0 6.9723 0.1456 1.7714 O 0 0 0 0 0 0 4.4035 0.5138 1.4452 H 0 0 0 0 0 0 2.6881 -0.2788 -2.6931 O 0 0 0 0 0 0 4.0222 0.0282 -2.3030 C 0 0 0 0 0 0 4.3424 1.0521 -2.4371 H 0 0 0 0 0 0 4.7923 -0.7034 -2.5155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 38 39 2 0 0 0 38 49 1 0 0 0 39 40 1 0 0 0 39 45 1 0 0 0 40 41 1 0 0 0 40 48 2 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M END > 9 > AYI_GOD_UB_001.1 > 0 > 0 > 0 > 0 > 0 > 3 > 1 > 0 > 318.455 > 4.447 > 525.518 > 461.476 > 59.570 > 4.472 > 0.000 > 1024.187 > 0.000 > 5.000 > 0.0193090 > 0.0000000 > 0.9350400 > 32.950 > 8.559 > 13.292 > 5.683 > 3.135 > -3.069 > -3.514 > -2.604 > 2697.715 > -0.072 > 1446.125 > -2.314 > 10.394 > 0.229 > 2 > 0.126 > 3 > 100.000 > 0.000 > 0.000 > 50.906 > 3 > 0 > 0 > 17 > 3 > 14 > 13 > 23 > 1.318528 $$$$ AYI_GOD_UB_002 3D Structure written by MMmdl. 99105 0 0 1 0 999 V2000 3.9184 0.6171 -0.4006 C 0 0 2 0 0 0 4.6916 1.8217 0.2157 C 0 0 0 0 0 0 3.8224 2.8452 0.9267 C 0 0 0 0 0 0 3.0421 2.1855 2.0507 C 0 0 0 0 0 0 2.1269 1.0368 1.5649 C 0 0 0 0 0 0 2.9536 0.0090 0.6877 C 0 0 1 0 0 0 5.0284 -0.4284 -0.7392 C 0 0 0 0 0 0 5.2892 2.3317 -0.5452 H 0 0 0 0 0 0 5.4196 1.4422 0.9474 H 0 0 0 0 0 0 3.1506 3.3490 0.2272 H 0 0 0 0 0 0 4.4647 3.6271 1.3495 H 0 0 0 0 0 0 2.4526 2.9493 2.5739 H 0 0 0 0 0 0 3.7580 1.7983 2.7888 H 0 0 0 0 0 0 0.8952 1.6420 0.8593 C 0 0 0 0 0 0 1.6019 0.3210 2.8396 C 0 0 0 0 0 0 4.6905 -1.2300 -1.3947 H 0 0 0 0 0 0 5.4214 -0.8948 0.1720 H 0 0 0 0 0 0 5.8872 0.0371 -1.2355 H 0 0 0 0 0 0 1.1561 2.2621 0.0021 H 0 0 0 0 0 0 0.3390 2.2916 1.5469 H 0 0 0 0 0 0 0.1918 0.8766 0.5203 H 0 0 0 0 0 0 2.4196 -0.1523 3.3950 H 0 0 0 0 0 0 0.8659 -0.4543 2.6061 H 0 0 0 0 0 0 1.1156 1.0322 3.5180 H 0 0 0 0 0 0 2.0896 -1.1548 0.1454 C 0 0 0 0 0 0 2.0172 -1.2910 -1.3673 C 0 0 0 0 0 0 2.0465 0.0238 -2.0860 C 0 0 2 0 0 0 3.1285 1.0487 -1.7027 C 0 0 2 0 0 0 3.6258 -0.4614 1.4240 H 0 0 0 0 0 0 1.0658 -1.1004 0.5266 H 0 0 0 0 0 0 2.4788 -2.0999 0.5482 H 0 0 0 0 0 0 1.1015 -1.8463 -1.6128 H 0 0 0 0 0 0 2.8242 -1.9289 -1.7389 H 0 0 0 0 0 0 2.5991 1.9704 -1.4534 H 0 0 0 0 0 0 4.0539 1.3787 -2.9089 C 0 0 0 0 0 0 3.6479 2.6457 -3.6929 C 0 0 1 0 0 0 3.8713 3.9430 -2.9418 C 0 0 0 0 0 0 2.6003 2.5881 -3.9983 H 0 0 0 0 0 0 4.4094 2.6728 -4.9036 O 0 0 0 0 0 0 4.3793 3.5818 -5.2487 H 0 0 0 0 0 0 4.0862 0.5243 -3.5983 H 0 0 0 0 0 0 5.0932 1.5119 -2.5938 H 0 0 0 0 0 0 0.7431 0.6262 -2.2262 O 0 0 0 0 0 0 1.3023 0.0767 -3.4162 C 0 0 0 0 0 0 1.6005 0.7562 -4.1987 H 0 0 0 0 0 0 0.8591 -0.8349 -3.8025 H 0 0 0 0 0 0 5.1655 4.3651 -2.5967 C 0 0 0 0 0 0 6.0196 3.7503 -2.8821 H 0 0 0 0 0 0 5.3794 5.5499 -1.8730 C 0 0 0 0 0 0 6.7621 5.8740 -1.5095 C 0 0 0 0 0 0 7.3305 6.4011 -2.2645 H 0 0 0 0 0 0 7.2628 5.4946 -0.3253 C 0 0 0 0 0 0 8.6530 5.6873 0.2719 C 0 0 1 0 0 0 8.4058 6.0215 1.2933 H 0 0 0 0 0 0 6.5908 4.9610 0.3508 H 0 0 0 0 0 0 4.2764 6.3331 -1.5104 C 0 0 0 0 0 0 4.4403 7.5890 -0.7591 C 0 0 0 0 0 0 5.4635 7.9102 -0.5098 H 0 0 0 0 0 0 2.9830 5.9304 -1.8638 C 0 0 0 0 0 0 2.1211 6.5339 -1.5846 H 0 0 0 0 0 0 2.7829 4.7434 -2.5720 C 0 0 0 0 0 0 1.7664 4.4454 -2.8226 H 0 0 0 0 0 0 3.4782 8.2700 -0.4170 O 0 0 0 0 0 0 9.4408 4.3877 0.4848 C 0 0 1 0 0 0 10.6327 4.4972 1.3901 C 0 0 0 0 0 0 11.1946 3.5557 1.4224 H 0 0 0 0 0 0 10.2805 4.6842 2.4121 H 0 0 0 0 0 0 11.5725 5.6216 0.9620 C 0 0 0 0 0 0 12.1027 5.3262 0.0518 H 0 0 0 0 0 0 12.3358 5.7200 1.7401 H 0 0 0 0 0 0 10.8190 6.9580 0.7598 C 0 0 2 0 0 0 10.3191 7.1467 1.7250 H 0 0 0 0 0 0 9.6315 6.8160 -0.2898 C 0 0 1 0 0 0 10.1338 6.4351 -1.7066 C 0 0 0 0 0 0 9.3849 5.8887 -2.2830 H 0 0 0 0 0 0 11.0159 5.7919 -1.6858 H 0 0 0 0 0 0 10.3869 7.3075 -2.3124 H 0 0 0 0 0 0 8.8850 8.1795 -0.3462 C 0 0 0 0 0 0 8.3481 8.3383 0.5987 H 0 0 0 0 0 0 8.1261 8.1810 -1.1338 H 0 0 0 0 0 0 9.7926 9.3843 -0.5862 C 0 0 0 0 0 0 9.1858 10.2972 -0.5433 H 0 0 0 0 0 0 10.2190 9.3573 -1.5937 H 0 0 0 0 0 0 10.8990 9.4804 0.4529 C 0 0 0 0 0 0 10.4332 9.6968 1.4244 H 0 0 0 0 0 0 11.5320 10.3468 0.2217 H 0 0 0 0 0 0 11.7624 8.2014 0.5732 C 0 0 0 0 0 0 12.6535 8.3867 1.8301 C 0 0 0 0 0 0 12.0549 8.3839 2.7479 H 0 0 0 0 0 0 13.1917 9.3416 1.7930 H 0 0 0 0 0 0 13.4101 7.6005 1.9168 H 0 0 0 0 0 0 12.7219 8.0920 -0.6267 C 0 0 0 0 0 0 12.2098 8.1012 -1.5882 H 0 0 0 0 0 0 13.3309 7.1838 -0.5766 H 0 0 0 0 0 0 13.4171 8.9405 -0.6438 H 0 0 0 0 0 0 8.8260 3.0109 0.2824 C 0 0 0 0 0 0 9.6730 3.6133 -0.7029 O 0 0 0 0 0 0 9.2271 2.1724 0.8394 H 0 0 0 0 0 0 7.7796 2.9005 0.0349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 15 1 0 0 0 6 25 1 0 0 0 6 29 1 0 0 0 7 16 1 0 0 0 7 17 1 0 0 0 7 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 14 21 1 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 26 33 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 34 1 0 0 0 28 35 1 0 0 0 35 36 1 0 0 0 35 41 1 0 0 0 35 42 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 37 47 2 0 0 0 37 61 1 0 0 0 39 40 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 49 50 1 0 0 0 49 56 2 0 0 0 50 51 1 0 0 0 50 52 2 0 0 0 52 53 1 0 0 0 52 55 1 0 0 0 53 54 1 0 0 0 53 64 1 0 0 0 53 73 1 0 0 0 56 57 1 0 0 0 56 59 1 0 0 0 57 58 1 0 0 0 57 63 2 0 0 0 59 60 1 0 0 0 59 61 2 0 0 0 61 62 1 0 0 0 64 65 1 0 0 0 64 96 1 0 0 0 64 97 1 0 0 0 65 66 1 0 0 0 65 67 1 0 0 0 65 68 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 68 71 1 0 0 0 71 72 1 0 0 0 71 73 1 0 0 0 71 87 1 0 0 0 73 74 1 0 0 0 73 78 1 0 0 0 74 75 1 0 0 0 74 76 1 0 0 0 74 77 1 0 0 0 78 79 1 0 0 0 78 80 1 0 0 0 78 81 1 0 0 0 81 82 1 0 0 0 81 83 1 0 0 0 81 84 1 0 0 0 84 85 1 0 0 0 84 86 1 0 0 0 84 87 1 0 0 0 87 88 1 0 0 0 87 92 1 0 0 0 88 89 1 0 0 0 88 90 1 0 0 0 88 91 1 0 0 0 92 93 1 0 0 0 92 94 1 0 0 0 92 95 1 0 0 0 96 97 1 0 0 0 96 98 1 0 0 0 96 99 1 0 0 0 M END > 10 > AYI_GOD_UB_002.1 > 3 > 0 > 0 > 0 > 0 > 7 > 2 > -1 > 588.869 > 4.036 > 833.448 > 662.147 > 109.512 > 61.789 > 0.000 > 1789.407 > 1.000 > 7.700 > 0.0091050 > 0.0092390 > 0.8552490 > 61.553 > 15.763 > 26.407 > 10.395 > 6.644 > -7.362 > -8.135 > -4.169 > 906.568 > -0.857 > 444.944 > -2.648 > 9.930 > 0.728 > 2 > 1.672 > 1 > 92.861 > 0.000 > 0.000 > 79.016 > 4 > 2 > 1 > 30 > 6 > 24 > 22 > 43 > 5.8e-05 $$$$ AYI_GOD_UB_003 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.3791 0.9236 0.0961 C 0 0 2 0 0 0 2.0416 1.5446 1.3614 C 0 0 0 0 0 0 2.9677 1.0464 1.6483 H 0 0 0 0 0 0 1.3802 1.4584 2.2327 H 0 0 0 0 0 0 2.2531 2.6105 1.2315 H 0 0 0 0 0 0 -0.0191 1.6171 0.0060 C 0 0 0 0 0 0 0.0591 2.6734 -0.2613 H 0 0 0 0 0 0 -0.4832 1.6199 1.0031 H 0 0 0 0 0 0 -0.9962 0.9460 -0.9419 C 0 0 0 0 0 0 -0.6254 0.9533 -1.9711 H 0 0 0 0 0 0 -1.9359 1.5113 -0.9463 H 0 0 0 0 0 0 -1.2734 -0.4654 -0.4592 C 0 0 0 0 0 0 -2.0466 -0.9171 -1.0941 H 0 0 0 0 0 0 -1.7087 -0.4128 0.5483 H 0 0 0 0 0 0 -0.0044 -1.3484 -0.4323 C 0 0 0 0 0 0 0.3239 -1.7722 -1.8767 C 0 0 0 0 0 0 0.7115 -0.9537 -2.4836 H 0 0 0 0 0 0 -0.5727 -2.1448 -2.3878 H 0 0 0 0 0 0 1.0415 -2.5978 -1.9013 H 0 0 0 0 0 0 -0.3951 -2.6507 0.3200 C 0 0 0 0 0 0 -0.6478 -2.4465 1.3666 H 0 0 0 0 0 0 0.4111 -3.3905 0.3093 H 0 0 0 0 0 0 -1.2707 -3.1234 -0.1411 H 0 0 0 0 0 0 1.1693 -0.6200 0.3523 C 0 0 1 0 0 0 0.8435 -0.6838 1.4036 H 0 0 0 0 0 0 2.5163 -1.3645 0.3191 C 0 0 0 0 0 0 2.3672 -2.4415 0.4481 H 0 0 0 0 0 0 3.1130 -1.0667 1.1898 H 0 0 0 0 0 0 3.3536 -1.1351 -0.9305 C 0 0 0 0 0 0 2.9095 -1.6719 -1.7716 H 0 0 0 0 0 0 4.3171 -1.6373 -0.7645 H 0 0 0 0 0 0 3.5800 0.3426 -1.3362 C 0 0 2 0 0 0 4.7421 0.8500 -0.4747 C 0 0 0 0 0 0 4.5089 1.5078 0.3714 H 0 0 0 0 0 0 2.2617 1.1997 -1.1988 C 0 0 2 0 0 0 1.6270 0.8765 -2.0320 H 0 0 0 0 0 0 4.1178 0.3381 -2.8226 C 0 0 2 0 0 0 3.3320 -0.0654 -3.4747 H 0 0 0 0 0 0 5.2207 -0.5791 -2.9494 O 0 0 0 0 0 0 5.8643 -0.3410 -2.2425 H 0 0 0 0 0 0 4.5935 1.6800 -3.4089 C 0 0 0 0 0 0 5.1980 1.4629 -4.3000 H 0 0 0 0 0 0 5.2952 2.1820 -2.7317 H 0 0 0 0 0 0 3.4876 2.6201 -3.7699 C 0 0 0 0 0 0 3.3908 3.0695 -5.1827 C 0 0 0 0 0 0 4.1744 2.6826 -5.8548 H 0 0 0 0 0 0 2.5783 3.0769 -2.8991 C 0 0 0 0 0 0 1.8014 3.7624 -3.2381 H 0 0 0 0 0 0 2.5359 2.7141 -1.4447 C 0 0 0 0 0 0 1.7611 3.3443 -1.0036 H 0 0 0 0 0 0 3.4594 3.0489 -0.9601 H 0 0 0 0 0 0 5.9122 0.5261 -0.6885 O 0 0 0 0 0 0 2.5149 3.8161 -5.6063 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 52 2 0 0 0 35 36 1 0 0 0 35 49 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 41 1 0 0 0 39 40 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 44 45 1 0 0 0 44 47 2 0 0 0 45 46 1 0 0 0 45 53 2 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M END > 11 > AYI_GOD_UB_003.1 > 0 > 0 > 0 > 0 > 0 > 3 > 1 > -1 > 318.455 > 4.874 > 524.254 > 369.990 > 145.343 > 8.921 > 0.000 > 1011.815 > 0.000 > 4.700 > 0.0234770 > 0.0000000 > 0.9297320 > 32.498 > 9.057 > 13.441 > 5.998 > 2.612 > -3.202 > -3.413 > -2.712 > 414.587 > -0.738 > 191.002 > -3.879 > 10.242 > 0.275 > 3 > 0.171 > 3 > 89.089 > 0.000 > 0.000 > 79.375 > 3 > 0 > 0 > 15 > 0 > 10 > 13 > 23 > 0.026415 $$$$ AYI_GOD_UB_004 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.3825 0.7500 0.4025 C 0 0 2 0 0 0 2.0685 0.6769 1.8074 C 0 0 0 0 0 0 2.8918 -0.0349 1.8555 H 0 0 0 0 0 0 1.3480 0.3850 2.5813 H 0 0 0 0 0 0 2.4665 1.6490 2.1186 H 0 0 0 0 0 0 0.4207 1.9738 0.5074 C 0 0 0 0 0 0 0.9827 2.9143 0.4933 H 0 0 0 0 0 0 -0.0866 1.9510 1.4826 H 0 0 0 0 0 0 -0.6570 2.0375 -0.5613 C 0 0 0 0 0 0 -0.2207 2.2028 -1.5508 H 0 0 0 0 0 0 -1.3028 2.9019 -0.3649 H 0 0 0 0 0 0 -1.5012 0.7747 -0.5335 C 0 0 0 0 0 0 -2.3082 0.8674 -1.2717 H 0 0 0 0 0 0 -1.9941 0.7046 0.4459 H 0 0 0 0 0 0 -0.6770 -0.5077 -0.7933 C 0 0 0 0 0 0 -0.3065 -0.5604 -2.2875 C 0 0 0 0 0 0 0.3160 0.2805 -2.5947 H 0 0 0 0 0 0 -1.2082 -0.5216 -2.9115 H 0 0 0 0 0 0 0.2103 -1.4871 -2.5523 H 0 0 0 0 0 0 -1.6234 -1.7085 -0.5244 C 0 0 0 0 0 0 -1.9342 -1.7425 0.5260 H 0 0 0 0 0 0 -1.1527 -2.6671 -0.7631 H 0 0 0 0 0 0 -2.5335 -1.6360 -1.1317 H 0 0 0 0 0 0 0.5556 -0.5760 0.1967 C 0 0 1 0 0 0 0.0720 -0.7550 1.1711 H 0 0 0 0 0 0 1.4590 -1.8199 -0.0191 C 0 0 0 0 0 0 1.0412 -2.4795 -0.7856 H 0 0 0 0 0 0 1.4548 -2.4246 0.8977 H 0 0 0 0 0 0 2.9129 -1.5377 -0.3843 C 0 0 0 0 0 0 3.3223 -2.4297 -0.8772 H 0 0 0 0 0 0 3.5301 -1.4118 0.5092 H 0 0 0 0 0 0 3.0455 -0.3339 -1.2630 C 0 0 2 0 0 0 2.4515 0.9857 -0.7529 C 0 0 2 0 0 0 1.9235 1.4472 -1.5959 H 0 0 0 0 0 0 3.5714 1.9790 -0.3139 C 0 0 0 0 0 0 4.2112 2.7485 -1.4418 C 0 0 0 0 0 0 3.4978 3.2520 -2.0972 H 0 0 0 0 0 0 5.5265 2.9051 -1.6781 C 0 0 0 0 0 0 6.6580 2.3076 -0.8999 C 0 0 0 0 0 0 6.3720 1.4287 -0.3166 H 0 0 0 0 0 0 7.1960 3.3543 0.0401 C 0 0 0 0 0 0 6.7210 3.3972 1.0355 H 0 0 0 0 0 0 7.4640 1.9827 -1.5677 H 0 0 0 0 0 0 5.9158 3.7434 -2.8494 C 0 0 0 0 0 0 6.9986 3.9249 -2.9570 H 0 0 0 0 0 0 4.3166 1.4457 0.2839 H 0 0 0 0 0 0 3.1493 2.7535 0.3354 H 0 0 0 0 0 0 2.7044 -0.6239 -2.6337 O 0 0 0 0 0 0 4.0824 -0.3730 -2.3822 C 0 0 0 0 0 0 4.4834 0.5264 -2.8220 H 0 0 0 0 0 0 4.7635 -1.2147 -2.4310 H 0 0 0 0 0 0 5.1168 4.2087 -3.6549 O 0 0 0 0 0 0 8.0623 4.1619 -0.2827 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 46 1 0 0 0 35 47 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 38 39 1 0 0 0 38 44 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 43 1 0 0 0 41 42 1 0 0 0 41 53 2 0 0 0 44 45 1 0 0 0 44 52 2 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M END > 12 > AYI_GOD_UB_004.1 > 0 > 0 > 0 > 0 > 0 > 5 > 2 > -1 > 318.455 > 6.281 > 548.097 > 413.016 > 131.965 > 3.115 > 0.000 > 1067.803 > 0.000 > 6.000 > 0.0369440 > 0.0000000 > 0.9217960 > 33.399 > 9.368 > 14.503 > 6.764 > 2.430 > -2.648 > -2.880 > -2.812 > 555.231 > -0.773 > 261.912 > -3.461 > 10.277 > 0.420 > 2 > -0.099 > 3 > 90.293 > 0.000 > 0.000 > 80.819 > 3 > 0 > 0 > 12 > 3 > 9 > 11 > 23 > 0.247979 $$$$ AYI_GOD_UB_005 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.3132 0.8097 0.0587 C 0 0 2 0 0 0 1.2898 1.4010 1.4997 C 0 0 0 0 0 0 2.1084 1.0100 2.1131 H 0 0 0 0 0 0 0.3728 1.1739 2.0465 H 0 0 0 0 0 0 1.3766 2.4936 1.4723 H 0 0 0 0 0 0 0.0083 1.2770 -0.6417 C 0 0 0 0 0 0 0.0183 0.9712 -1.6917 H 0 0 0 0 0 0 -0.0384 2.3739 -0.6654 H 0 0 0 0 0 0 -1.2848 0.7528 -0.0159 C 0 0 0 0 0 0 -2.0531 0.7025 -0.7979 H 0 0 0 0 0 0 -1.6624 1.4748 0.7188 H 0 0 0 0 0 0 -1.1528 -0.6098 0.6587 C 0 0 0 0 0 0 -2.1263 -1.1168 0.6190 H 0 0 0 0 0 0 -0.9577 -0.4669 1.7286 H 0 0 0 0 0 0 -0.0488 -1.5003 0.0542 C 0 0 0 0 0 0 -0.4789 -1.9200 -1.3699 C 0 0 0 0 0 0 -0.5138 -1.0815 -2.0677 H 0 0 0 0 0 0 -1.4832 -2.3613 -1.3563 H 0 0 0 0 0 0 0.1850 -2.6807 -1.7926 H 0 0 0 0 0 0 0.0115 -2.8006 0.8968 C 0 0 0 0 0 0 0.2592 -2.5862 1.9426 H 0 0 0 0 0 0 0.7634 -3.4976 0.5128 H 0 0 0 0 0 0 -0.9533 -3.3213 0.8902 H 0 0 0 0 0 0 1.3583 -0.7714 0.1351 C 0 0 1 0 0 0 1.7328 -0.9992 1.1450 H 0 0 0 0 0 0 2.4207 -1.4075 -0.7917 C 0 0 0 0 0 0 2.2419 -2.4796 -0.9265 H 0 0 0 0 0 0 3.3932 -1.3697 -0.2888 H 0 0 0 0 0 0 2.5546 -0.7422 -2.1521 C 0 0 0 0 0 0 1.6840 -0.9813 -2.7712 H 0 0 0 0 0 0 3.4158 -1.1827 -2.6674 H 0 0 0 0 0 0 2.7241 0.7493 -2.0731 C 0 0 2 0 0 0 2.5578 1.4271 -0.7179 C 0 0 2 0 0 0 2.3220 2.4874 -0.8981 H 0 0 0 0 0 0 3.8901 1.4259 0.0927 C 0 0 0 0 0 0 3.7322 1.9224 1.0561 H 0 0 0 0 0 0 5.0136 2.2059 -0.5462 C 0 0 0 0 0 0 4.7791 3.2635 -0.6748 H 0 0 0 0 0 0 7.1587 2.7529 -1.4865 C 0 0 0 0 0 0 6.7883 3.7901 -1.5511 H 0 0 0 0 0 0 6.0710 -0.3267 -0.2728 H 0 0 0 0 0 0 6.7441 0.3437 -0.8129 C 0 0 0 0 0 0 7.7003 0.3181 -0.2790 H 0 0 0 0 0 0 4.2011 0.4115 0.3364 H 0 0 0 0 0 0 6.2207 1.7450 -0.9202 C 0 0 0 0 0 0 6.9483 -0.2288 -2.1946 C 0 0 0 0 0 0 7.9591 -0.1045 -2.6206 H 0 0 0 0 0 0 8.2842 2.4527 -1.8667 O 0 0 0 0 0 0 6.0533 -0.7556 -2.8495 O 0 0 0 0 0 0 2.0051 1.4286 -3.1294 O 0 0 0 0 0 0 3.4237 1.4626 -3.2243 C 0 0 0 0 0 0 3.8967 2.4218 -3.0676 H 0 0 0 0 0 0 3.8964 0.8612 -3.9921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 44 1 0 0 0 37 38 1 0 0 0 37 45 2 0 0 0 39 40 1 0 0 0 39 45 1 0 0 0 39 48 2 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 42 45 1 0 0 0 42 46 1 0 0 0 46 47 1 0 0 0 46 49 2 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M END > 13 > AYI_GOD_UB_005.1 > 0 > 0 > 0 > 0 > 0 > 5 > 2 > 0 > 318.455 > 4.501 > 555.133 > 446.760 > 102.335 > 6.038 > 0.000 > 1061.769 > 0.000 > 6.000 > 0.0190830 > 0.0000000 > 0.9066820 > 33.185 > 9.055 > 13.993 > 6.599 > 2.599 > -2.781 > -2.880 > -3.071 > 1060.362 > -0.568 > 527.064 > -2.904 > 10.239 > 0.558 > 2 > -0.117 > 3 > 96.313 > 0.000 > 0.000 > 79.967 > 3 > 0 > 0 > 12 > 3 > 9 > 11 > 23 > 0.656843 $$$$ AYI_GOD_UB_006 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.2184 0.5723 0.7691 C 0 0 0 0 0 0 0.2183 1.1228 1.5752 C 0 0 0 0 0 0 0.4750 1.9085 2.2798 H 0 0 0 0 0 0 -1.0874 0.6616 1.4563 C 0 0 0 0 0 0 -2.0968 1.1735 2.2171 O 0 0 0 0 0 0 -1.7387 1.8618 2.8024 H 0 0 0 0 0 0 -1.4071 -0.3470 0.5543 C 0 0 0 0 0 0 -2.4360 -0.6892 0.4926 H 0 0 0 0 0 0 -0.4037 -0.9068 -0.2399 C 0 0 0 0 0 0 -0.7289 -1.9229 -1.0924 O 0 0 0 0 0 0 -1.6829 -2.0976 -1.0536 H 0 0 0 0 0 0 0.9152 -0.4500 -0.1381 C 0 0 0 0 0 0 2.0233 -1.0118 -0.9341 C 0 0 0 0 0 0 3.4166 -0.6997 -0.4118 C 0 0 1 0 0 0 4.3795 -0.9611 -1.4436 O 0 0 0 0 0 0 3.5956 -1.3158 0.4793 H 0 0 0 0 0 0 3.4259 0.7897 -0.0622 C 0 0 2 0 0 0 3.1722 1.3981 -0.9424 H 0 0 0 0 0 0 4.7881 1.2301 0.4517 C 0 0 0 0 0 0 2.4704 1.0897 0.9669 O 0 0 0 0 0 0 5.2443 0.8413 1.7232 C 0 0 0 0 0 0 4.6151 0.2328 2.3700 H 0 0 0 0 0 0 6.5055 1.2310 2.1799 C 0 0 0 0 0 0 6.8290 0.9168 3.1671 H 0 0 0 0 0 0 7.3175 2.0119 1.3638 C 0 0 0 0 0 0 8.5567 2.4148 1.7705 O 0 0 0 0 0 0 8.7219 2.0525 2.6561 H 0 0 0 0 0 0 6.8878 2.4065 0.1021 C 0 0 0 0 0 0 7.5326 3.0145 -0.5258 H 0 0 0 0 0 0 5.6272 2.0156 -0.3548 C 0 0 0 0 0 0 5.3088 2.3267 -1.3474 H 0 0 0 0 0 0 1.8307 -1.6748 -1.9489 O 0 0 0 0 0 0 4.8868 -2.2241 -1.4707 C 0 0 0 0 0 0 5.8245 -2.3691 -2.6297 C 0 0 0 0 0 0 6.1996 -3.3959 -2.6663 H 0 0 0 0 0 0 6.6722 -1.6904 -2.5071 H 0 0 0 0 0 0 5.2955 -2.1605 -3.5631 H 0 0 0 0 0 0 4.6383 -3.1130 -0.6687 O 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 21 2 0 0 0 19 30 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 30 31 1 0 0 0 33 34 1 0 0 0 33 38 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 M END > 14 > AYI_GOD_UB_006.1 > 0 > 0 > 0 > 0 > 0 > 4 > 1 > -2 > 330.293 > 4.444 > 565.222 > 105.926 > 221.051 > 238.245 > 0.000 > 982.660 > 2.000 > 6.000 > 0.0201010 > 0.0150120 > 0.8456970 > 32.879 > 11.016 > 17.586 > 12.160 > 1.599 > -3.833 > -4.352 > -5.165 > 79.372 > -1.738 > 31.991 > -4.370 > 9.389 > 0.444 > 5 > -0.023 > 3 > 70.310 > 0.000 > 0.000 > 131.454 > 7 > 0 > 0 > 16 > 0 > 16 > 2 > 24 > 0.00207 $$$$ AYI_GOD_UB_007 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.2710 0.5264 0.8863 C 0 0 0 0 0 0 0.2114 1.1330 1.5630 C 0 0 0 0 0 0 0.4140 1.9579 2.2396 H 0 0 0 0 0 0 -1.0897 0.6765 1.3498 C 0 0 0 0 0 0 -2.1553 1.2479 1.9828 O 0 0 0 0 0 0 -1.8405 1.9726 2.5484 H 0 0 0 0 0 0 0.2868 -2.3563 -1.3933 H 0 0 0 0 0 0 4.1874 -1.8842 -1.6896 H 0 0 0 0 0 0 8.7062 2.4102 2.7573 H 0 0 0 0 0 0 -1.3462 -0.3810 0.4807 C 0 0 0 0 0 0 -2.3629 -0.7276 0.3230 H 0 0 0 0 0 0 -0.2848 -0.9933 -0.1756 C 0 0 0 0 0 0 -0.5687 -2.0402 -1.0125 O 0 0 0 0 0 0 1.0220 -0.5446 0.0333 C 0 0 0 0 0 0 2.1493 -1.2130 -0.6173 C 0 0 0 0 0 0 3.5401 -0.7434 -0.2503 C 0 0 2 0 0 0 3.8873 -1.3518 0.5931 H 0 0 0 0 0 0 3.4840 0.7483 0.0999 C 0 0 2 0 0 0 3.1946 1.3405 -0.7808 H 0 0 0 0 0 0 4.8343 1.2559 0.5864 C 0 0 0 0 0 0 2.5225 1.0159 1.1392 O 0 0 0 0 0 0 4.3874 -0.9817 -1.3724 O 0 0 0 0 0 0 5.2654 1.0381 1.9067 C 0 0 0 0 0 0 4.6276 0.5091 2.6120 H 0 0 0 0 0 0 6.5112 1.5019 2.3391 C 0 0 0 0 0 0 6.8143 1.3239 3.3660 H 0 0 0 0 0 0 7.3353 2.1826 1.4483 C 0 0 0 0 0 0 8.5585 2.6542 1.8291 O 0 0 0 0 0 0 6.9341 2.4018 0.1357 C 0 0 0 0 0 0 7.5892 2.9296 -0.5514 H 0 0 0 0 0 0 5.6891 1.9372 -0.2957 C 0 0 0 0 0 0 5.3934 2.1055 -1.3291 H 0 0 0 0 0 0 1.9293 -2.1395 -1.3981 O 0 0 0 0 0 0 1 2 2 0 0 0 1 14 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 1 0 0 0 7 13 1 0 0 0 8 22 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 23 2 0 0 0 20 31 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 2 0 0 0 31 32 1 0 0 0 M END > 15 > AYI_GOD_UB_007.1 > 0 > 0 > 0 > 0 > 0 > 4 > 0 > -2 > 288.256 > 4.631 > 500.121 > 27.832 > 227.058 > 245.231 > 0.000 > 848.343 > 3.000 > 5.700 > 0.0252820 > 0.0197410 > 0.8665710 > 27.570 > 10.099 > 17.165 > 13.261 > 0.745 > -2.827 > -3.602 > -4.861 > 69.616 > -1.693 > 27.762 > -4.456 > 9.347 > 0.822 > 5 > -0.312 > 3 > 64.291 > 0.000 > 0.000 > 117.747 > 6 > 0 > 0 > 16 > 0 > 16 > 2 > 21 > 0.015006 $$$$ AYI_GOD_UB_008 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.4167 0.5666 -0.7055 C 0 0 2 0 0 0 1.8576 1.1903 0.6584 C 0 0 0 0 0 0 2.3514 0.4552 1.3021 H 0 0 0 0 0 0 1.0481 1.6461 1.2279 H 0 0 0 0 0 0 2.5437 2.0331 0.5111 H 0 0 0 0 0 0 0.0639 1.2222 -1.0750 C 0 0 0 0 0 0 -0.3004 0.8277 -2.0235 H 0 0 0 0 0 0 0.1906 2.3011 -1.2302 H 0 0 0 0 0 0 -1.0699 0.9965 -0.0558 C 0 0 0 0 0 0 -2.0066 0.9207 -0.6236 H 0 0 0 0 0 0 -1.1718 1.8948 0.5663 H 0 0 0 0 0 0 -0.9355 -0.2426 0.8431 C 0 0 2 0 0 0 -1.9512 -0.5730 1.0981 H 0 0 0 0 0 0 -0.3705 0.1111 2.1054 O 0 0 0 0 0 0 -1.0161 0.6753 2.5672 H 0 0 0 0 0 0 -0.1611 -1.4242 0.1938 C 0 0 0 0 0 0 -1.2198 -2.1772 -0.6655 C 0 0 0 0 0 0 -1.6146 -1.5459 -1.4684 H 0 0 0 0 0 0 -2.0776 -2.4821 -0.0524 H 0 0 0 0 0 0 -0.8259 -3.1009 -1.1010 H 0 0 0 0 0 0 0.2850 -2.4302 1.2857 C 0 0 0 0 0 0 1.0393 -1.9958 1.9512 H 0 0 0 0 0 0 0.7236 -3.3282 0.8353 H 0 0 0 0 0 0 -0.5621 -2.7485 1.9040 H 0 0 0 0 0 0 1.1542 -0.9861 -0.6224 C 0 0 1 0 0 0 2.0275 -1.3976 -0.0952 H 0 0 0 0 0 0 1.1728 -1.6718 -2.0192 C 0 0 0 0 0 0 0.2577 -1.4517 -2.5780 H 0 0 0 0 0 0 1.1830 -2.7616 -1.8859 H 0 0 0 0 0 0 2.3503 -1.3154 -2.9050 C 0 0 1 0 0 0 2.2221 -1.9926 -4.1603 O 0 0 0 0 0 0 2.9617 -1.6449 -4.7000 H 0 0 0 0 0 0 3.2650 -1.7162 -2.4545 H 0 0 0 0 0 0 2.4720 0.1972 -3.1430 C 0 0 2 0 0 0 1.3851 0.7391 -4.1013 C 0 0 0 0 0 0 1.3742 2.1661 -4.1053 O 0 0 0 0 0 0 0.7751 2.4436 -4.8190 H 0 0 0 0 0 0 0.3813 0.3906 -3.8602 H 0 0 0 0 0 0 1.5962 0.4242 -5.1306 H 0 0 0 0 0 0 3.7006 0.3400 -3.9028 O 0 0 0 0 0 0 4.0955 1.2181 -3.6587 H 0 0 0 0 0 0 2.5791 0.9217 -1.7574 C 0 0 2 0 0 0 2.4879 2.0020 -1.9353 H 0 0 0 0 0 0 4.0383 0.7122 -1.1787 C 0 0 0 0 0 0 4.0381 0.5078 -0.1068 H 0 0 0 0 0 0 4.9544 1.9262 -1.4559 C 0 0 2 0 0 0 4.5544 2.8097 -0.9435 H 0 0 0 0 0 0 4.9210 2.2084 -2.8659 O 0 0 0 0 0 0 5.5147 2.9811 -3.0099 H 0 0 0 0 0 0 6.4046 1.6690 -1.0397 C 0 0 1 0 0 0 6.8653 0.8934 -1.6645 H 0 0 0 0 0 0 4.5017 -0.1762 -1.6214 H 0 0 0 0 0 0 7.2380 2.9127 -1.2023 C 0 0 0 0 0 0 8.1540 3.0040 -0.1949 O 0 0 0 0 0 0 8.0094 1.8740 0.6691 C 0 0 0 0 0 0 8.1654 2.1813 1.7071 H 0 0 0 0 0 0 8.7657 1.1290 0.3998 H 0 0 0 0 0 0 6.6044 1.3774 0.4325 C 0 0 0 0 0 0 5.9012 1.9604 1.0405 H 0 0 0 0 0 0 6.4824 0.3217 0.6901 H 0 0 0 0 0 0 7.1226 3.7124 -2.1206 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 25 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 34 35 1 0 0 0 34 40 1 0 0 0 34 42 1 0 0 0 35 36 1 0 0 0 35 38 1 0 0 0 35 39 1 0 0 0 36 37 1 0 0 0 40 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 52 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 50 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 50 53 1 0 0 0 50 58 1 0 0 0 53 54 1 0 0 0 53 61 2 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 55 58 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M END > 16 > AYI_GOD_UB_008.1 > 0 > 0 > 0 > 0 > 0 > 9 > 1 > -2 > 386.484 > 5.291 > 579.570 > 387.806 > 191.763 > 0.000 > 0.000 > 1129.654 > 4.000 > 9.550 > 0.0247830 > 0.0329550 > 0.9050860 > 33.276 > 11.140 > 22.160 > 15.698 > 0.949 > -2.422 > -3.296 > -3.068 > 150.456 > -1.540 > 63.860 > -4.190 > 10.331 > -0.471 > 6 > -0.349 > 3 > 71.475 > 0.000 > 0.000 > 126.003 > 7 > 0 > 0 > 15 > 0 > 15 > 13 > 27 > 0.094456 $$$$ AYI_GOD_010 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.4323 0.5001 0.0206 C 0 0 2 0 0 0 1.6787 0.5164 1.5654 C 0 0 0 0 0 0 2.4791 -0.1746 1.8491 H 0 0 0 0 0 0 0.7963 0.2105 2.1319 H 0 0 0 0 0 0 1.9288 1.5157 1.9352 H 0 0 0 0 0 0 0.3603 1.5945 -0.2533 C 0 0 0 0 0 0 0.2813 1.7679 -1.3320 H 0 0 0 0 0 0 0.7050 2.5585 0.1473 H 0 0 0 0 0 0 -1.0404 1.3329 0.2944 C 0 0 0 0 0 0 -1.7413 1.9259 -0.3075 H 0 0 0 0 0 0 -1.1074 1.7347 1.3136 H 0 0 0 0 0 0 -1.4868 -0.1282 0.2755 C 0 0 2 0 0 0 -2.5531 -0.1550 0.0161 H 0 0 0 0 0 0 -1.4027 -0.6171 1.6176 O 0 0 0 0 0 0 -1.9650 -1.4070 1.6841 H 0 0 0 0 0 0 -0.6739 -1.0327 -0.6873 C 0 0 0 0 0 0 -0.9755 -0.6293 -2.1527 C 0 0 0 0 0 0 -0.4263 0.2528 -2.4814 H 0 0 0 0 0 0 -2.0441 -0.4254 -2.2892 H 0 0 0 0 0 0 -0.7255 -1.4302 -2.8571 H 0 0 0 0 0 0 -1.1748 -2.4962 -0.5327 C 0 0 0 0 0 0 -0.9232 -2.9132 0.4483 H 0 0 0 0 0 0 -0.7352 -3.1588 -1.2862 H 0 0 0 0 0 0 -2.2634 -2.5508 -0.6506 H 0 0 0 0 0 0 0.8679 -0.9640 -0.3219 C 0 0 1 0 0 0 0.9356 -1.5066 0.6348 H 0 0 0 0 0 0 1.7104 -1.8670 -1.2558 C 0 0 0 0 0 0 1.2896 -1.8788 -2.2653 H 0 0 0 0 0 0 1.6498 -2.9003 -0.8892 H 0 0 0 0 0 0 3.1677 -1.4749 -1.3689 C 0 0 2 0 0 0 3.6522 -2.1272 -2.1053 H 0 0 0 0 0 0 3.8328 -1.6768 -0.1298 O 0 0 0 0 0 0 4.7935 -1.4998 -0.3020 H 0 0 0 0 0 0 3.2282 -0.0435 -1.7856 C 0 0 2 0 0 0 2.7562 0.9770 -0.7697 C 0 0 2 0 0 0 2.4846 1.8732 -1.3476 H 0 0 0 0 0 0 3.9243 1.4506 0.1521 C 0 0 0 0 0 0 5.1069 2.0456 -0.5697 C 0 0 0 0 0 0 4.8329 2.8750 -1.2215 H 0 0 0 0 0 0 6.3984 1.6716 -0.4805 C 0 0 0 0 0 0 7.4361 2.3757 -1.2969 C 0 0 0 0 0 0 6.8840 3.1390 -2.2798 O 0 0 0 0 0 0 7.8324 3.8156 -3.1069 C 0 0 0 0 0 0 7.2798 4.3979 -3.8494 H 0 0 0 0 0 0 8.4649 3.0934 -3.6325 H 0 0 0 0 0 0 8.4405 4.5020 -2.5095 H 0 0 0 0 0 0 6.9493 0.6025 0.4412 C 0 0 0 0 0 0 7.8118 1.0157 0.9796 H 0 0 0 0 0 0 7.3855 -0.6618 -0.2978 C 0 0 0 0 0 0 6.2477 -1.4142 -0.7228 O 0 0 0 0 0 0 6.6136 -2.1840 -1.2025 H 0 0 0 0 0 0 7.9662 -1.2983 0.3781 H 0 0 0 0 0 0 8.0022 -0.4373 -1.1738 H 0 0 0 0 0 0 6.2270 0.3339 1.2174 H 0 0 0 0 0 0 4.2407 0.6308 0.7969 H 0 0 0 0 0 0 3.5570 2.2504 0.8056 H 0 0 0 0 0 0 2.6447 0.1716 -3.0944 O 0 0 0 0 0 0 4.0546 0.3539 -3.0036 C 0 0 0 0 0 0 4.4170 1.3662 -3.1190 H 0 0 0 0 0 0 4.6941 -0.3906 -3.4624 H 0 0 0 0 0 0 8.6367 2.2335 -1.1068 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 25 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 34 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 55 1 0 0 0 37 56 1 0 0 0 38 39 1 0 0 0 38 40 2 0 0 0 40 41 1 0 0 0 40 47 1 0 0 0 41 42 1 0 0 0 41 61 2 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 54 1 0 0 0 49 50 1 0 0 0 49 52 1 0 0 0 49 53 1 0 0 0 50 51 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M END > 17 > AYI_GOD_UB_010.1 > 0 > 0 > 0 > 0 > 0 > 8 > 2 > -1 > 382.496 > 2.483 > 585.419 > 490.445 > 88.877 > 6.097 > 0.000 > 1164.296 > 3.000 > 9.100 > 0.0052960 > 0.0269240 > 0.9142700 > 35.363 > 10.564 > 20.505 > 13.366 > 2.146 > -2.730 > -3.195 > -2.948 > 1422.598 > -0.627 > 724.125 > -2.368 > 10.203 > 0.173 > 5 > -0.162 > 3 > 95.945 > 0.000 > 0.000 > 92.134 > 6 > 0 > 0 > 12 > 3 > 9 > 11 > 27 > 3.051183 $$$$ AYI_GOD_UB_011 3D Structure written by MMmdl. 42 41 0 0 1 0 999 V2000 -0.6491 -0.8115 1.6026 C 0 0 0 0 0 0 -0.6505 -0.4684 2.6445 H 0 0 0 0 0 0 -0.3086 -2.3071 1.5323 C 0 0 0 0 0 0 -0.3095 -2.6242 0.4809 H 0 0 0 0 0 0 -1.1181 -2.8745 2.0101 H 0 0 0 0 0 0 0.3109 0.0481 0.8239 C 0 0 0 0 0 0 1.2769 0.1830 1.3111 H 0 0 0 0 0 0 0.1030 0.6602 -0.3581 C 0 0 0 0 0 0 -1.1555 0.5649 -1.1752 C 0 0 0 0 0 0 -1.8728 -0.1616 -0.7875 H 0 0 0 0 0 0 -0.9163 0.2566 -2.1988 H 0 0 0 0 0 0 -1.6516 1.5399 -1.2169 H 0 0 0 0 0 0 1.1786 1.5153 -0.9761 C 0 0 0 0 0 0 2.0778 1.5696 -0.3533 H 0 0 0 0 0 0 1.4733 1.1099 -1.9496 H 0 0 0 0 0 0 0.8131 2.5373 -1.1205 H 0 0 0 0 0 0 -1.6775 -0.6707 1.2552 H 0 0 0 0 0 0 2.0284 -3.1635 1.4760 C 0 0 0 0 0 0 1.9003 -3.2547 0.3975 H 0 0 0 0 0 0 0.9985 -2.6910 2.2066 C 0 0 0 0 0 0 1.0198 -2.5472 3.7049 C 0 0 0 0 0 0 1.8451 -3.0881 4.1753 H 0 0 0 0 0 0 0.0982 -2.9511 4.1378 H 0 0 0 0 0 0 1.1009 -1.4929 3.9864 H 0 0 0 0 0 0 3.3924 -3.5641 1.9713 C 0 0 0 0 0 0 3.5101 -5.0890 2.0914 C 0 0 0 0 0 0 2.7480 -5.4570 2.7923 H 0 0 0 0 0 0 3.2704 -5.5254 1.1108 H 0 0 0 0 0 0 4.9058 -5.5867 2.5307 C 0 0 1 0 0 0 5.8783 -5.0999 1.6053 O 0 0 0 0 0 0 5.6467 -5.4593 0.7321 H 0 0 0 0 0 0 5.2967 -5.0685 3.9172 C 0 0 0 0 0 0 5.4433 -3.9831 3.9139 H 0 0 0 0 0 0 6.2556 -5.4945 4.2379 H 0 0 0 0 0 0 4.5437 -5.3180 4.6727 H 0 0 0 0 0 0 4.1335 -3.1822 1.2588 H 0 0 0 0 0 0 3.6163 -3.0786 2.9252 H 0 0 0 0 0 0 5.7952 -7.9119 1.9381 C 0 0 0 0 0 0 6.6262 -7.5279 1.3559 H 0 0 0 0 0 0 5.7095 -8.9903 2.0298 H 0 0 0 0 0 0 4.9177 -7.1040 2.5502 C 0 0 0 0 0 0 4.1307 -7.5731 3.1400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 6 1 0 0 0 1 17 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 29 41 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 2 0 0 0 41 42 1 0 0 0 M END > 18 > AYI_GOD_UB_011.1 > 2 > 0 > 0 > 0 > 0 > 8 > 0 > 0 > 222.370 > 1.991 > 566.503 > 487.603 > 28.572 > 50.329 > 0.000 > 964.856 > 1.000 > 0.750 > 0.0041090 > 0.0013240 > 0.8335610 > 27.803 > 7.896 > 9.863 > 2.058 > 4.845 > -4.988 > -3.324 > -4.465 > 5308.269 > -0.193 > 3005.649 > -1.101 > 9.360 > -0.885 > 7 > 0.751 > 3 > 100.000 > 0.000 > 0.000 > 18.448 > 1 > 0 > 1 > 0 > 0 > 0 > 0 > 16 > 0.181257 $$$$ AYI_GOD_UB_012 3D Structure written by MMmdl. 78 81 0 0 1 0 999 V2000 1.5731 0.8064 0.2410 C 0 0 2 0 0 0 2.2578 0.4227 1.5787 C 0 0 0 0 0 0 3.1085 -0.2519 1.4517 H 0 0 0 0 0 0 1.5512 -0.0792 2.2513 H 0 0 0 0 0 0 2.6268 1.3111 2.1039 H 0 0 0 0 0 0 0.5121 1.8848 0.6141 C 0 0 0 0 0 0 0.9768 2.8507 0.8321 H 0 0 0 0 0 0 0.0125 1.5871 1.5485 H 0 0 0 0 0 0 -0.5706 2.0683 -0.4351 C 0 0 0 0 0 0 -0.1683 2.4465 -1.3800 H 0 0 0 0 0 0 -1.3144 2.7837 -0.0675 H 0 0 0 0 0 0 -1.2557 0.7495 -0.6830 C 0 0 0 0 0 0 -0.4121 -0.4597 -0.7323 C 0 0 0 0 0 0 -0.8703 -1.3363 -1.1756 H 0 0 0 0 0 0 0.8797 -0.4165 -0.3722 C 0 0 0 0 0 0 -2.4547 0.6676 -0.9273 O 0 0 0 0 0 0 1.7921 -1.5678 -0.7112 C 0 0 0 0 0 0 1.2333 -2.4171 -1.1229 H 0 0 0 0 0 0 2.2984 -1.9423 0.1843 H 0 0 0 0 0 0 2.8034 -1.0876 -1.7512 C 0 0 0 0 0 0 2.2654 -0.8859 -2.6862 H 0 0 0 0 0 0 3.5133 -1.8964 -1.9626 H 0 0 0 0 0 0 3.5696 0.1747 -1.3024 C 0 0 2 0 0 0 4.1723 -0.1255 -0.4340 H 0 0 0 0 0 0 2.6171 1.3093 -0.8259 C 0 0 2 0 0 0 2.0492 1.6492 -1.7042 H 0 0 0 0 0 0 4.5918 0.6284 -2.3694 C 0 0 2 0 0 0 5.3668 -0.1557 -2.3813 H 0 0 0 0 0 0 5.2986 2.0014 -2.1144 C 0 0 2 0 0 0 6.4876 1.7390 -1.1697 C 0 0 0 0 0 0 7.2244 1.0739 -1.6335 H 0 0 0 0 0 0 7.0017 2.6565 -0.8760 H 0 0 0 0 0 0 6.1615 1.2543 -0.2431 H 0 0 0 0 0 0 4.3347 3.0354 -1.4801 C 0 0 0 0 0 0 3.6443 3.4258 -2.2396 H 0 0 0 0 0 0 4.8993 3.9023 -1.1169 H 0 0 0 0 0 0 3.4769 2.4910 -0.3437 C 0 0 0 0 0 0 2.8473 3.3109 0.0134 H 0 0 0 0 0 0 4.1161 2.1961 0.4955 H 0 0 0 0 0 0 4.1007 0.7299 -3.8096 C 0 0 0 0 0 0 3.2204 1.3761 -3.8968 H 0 0 0 0 0 0 3.8666 -0.2447 -4.2477 H 0 0 0 0 0 0 5.3117 1.3513 -4.4916 C 0 0 0 0 0 0 5.0702 1.6792 -5.5070 H 0 0 0 0 0 0 6.1155 0.6098 -4.5449 H 0 0 0 0 0 0 5.6954 2.5163 -3.5663 C 0 0 2 0 0 0 4.9981 3.3218 -3.8427 H 0 0 0 0 0 0 7.1160 3.1150 -3.7855 C 0 0 2 0 0 0 7.2258 4.4831 -3.0865 C 0 0 0 0 0 0 8.2425 4.8814 -3.1796 H 0 0 0 0 0 0 7.0017 4.4330 -2.0207 H 0 0 0 0 0 0 6.5385 5.2093 -3.5350 H 0 0 0 0 0 0 7.4657 3.3310 -5.2855 C 0 0 0 0 0 0 8.3117 2.1919 -5.8778 C 0 0 0 0 0 0 8.5256 2.2914 -7.4118 C 0 0 2 0 0 0 9.3164 1.0666 -7.9813 C 0 0 0 0 0 0 9.2488 1.0311 -9.5176 C 0 0 0 0 0 0 9.8167 0.1803 -9.9105 H 0 0 0 0 0 0 9.6685 1.9317 -9.9733 H 0 0 0 0 0 0 8.2137 0.9313 -9.8626 H 0 0 0 0 0 0 8.8180 -0.2865 -7.4571 C 0 0 0 0 0 0 9.0423 -0.4094 -6.3930 H 0 0 0 0 0 0 9.3128 -1.1145 -7.9770 H 0 0 0 0 0 0 7.7379 -0.3951 -7.6018 H 0 0 0 0 0 0 10.3704 1.1634 -7.6890 H 0 0 0 0 0 0 9.2392 3.6192 -7.7869 C 0 0 0 0 0 0 8.2872 4.6383 -8.4006 C 0 0 0 0 0 0 8.8271 5.5591 -8.6433 H 0 0 0 0 0 0 7.4740 4.8959 -7.7168 H 0 0 0 0 0 0 7.8483 4.2518 -9.3261 H 0 0 0 0 0 0 10.0514 3.4510 -8.5017 H 0 0 0 0 0 0 9.7250 4.0616 -6.9093 H 0 0 0 0 0 0 7.5290 2.2738 -7.8752 H 0 0 0 0 0 0 7.8179 1.2473 -5.6479 H 0 0 0 0 0 0 9.2866 2.1659 -5.3744 H 0 0 0 0 0 0 8.0372 4.2602 -5.3921 H 0 0 0 0 0 0 6.5502 3.4700 -5.8721 H 0 0 0 0 0 0 7.8695 2.4506 -3.3485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 15 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 16 2 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 40 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 48 49 1 0 0 0 48 53 1 0 0 0 48 78 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 53 54 1 0 0 0 53 76 1 0 0 0 53 77 1 0 0 0 54 55 1 0 0 0 54 74 1 0 0 0 54 75 1 0 0 0 55 56 1 0 0 0 55 66 1 0 0 0 55 73 1 0 0 0 56 57 1 0 0 0 56 61 1 0 0 0 56 65 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 57 60 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 61 64 1 0 0 0 66 67 1 0 0 0 66 71 1 0 0 0 66 72 1 0 0 0 67 68 1 0 0 0 67 69 1 0 0 0 67 70 1 0 0 0 M END > 19 > AYI_GOD_UB_012.1 > 4 > 0 > 0 > 0 > 0 > 6 > 0 > 0 > 412.698 > 5.438 > 743.678 > 660.269 > 56.320 > 27.090 > 0.000 > 1458.660 > 0.000 > 2.000 > 0.0202760 > 0.0000000 > 0.8364040 > 48.628 > 12.258 > 16.949 > 2.723 > 7.479 > -8.286 > -7.021 > -4.308 > 2896.124 > -0.335 > 1561.420 > -1.886 > 10.144 > 0.101 > 2 > 2.063 > 1 > 100.000 > 0.000 > 0.000 > 29.390 > 1 > 1 > 1 > 17 > 0 > 17 > 14 > 30 > 2.8e-05 $$$$ AYI_GOD_UB_013 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.3288 0.4539 0.1881 C 0 0 2 0 0 0 1.9806 0.6270 1.6020 C 0 0 0 0 0 0 2.8550 -0.0035 1.7600 H 0 0 0 0 0 0 1.2648 0.3823 2.3964 H 0 0 0 0 0 0 2.2897 1.6621 1.7849 H 0 0 0 0 0 0 0.2545 1.5840 0.1242 C 0 0 0 0 0 0 0.7240 2.5585 -0.0510 H 0 0 0 0 0 0 -0.2336 1.6771 1.1045 H 0 0 0 0 0 0 -0.8363 1.3833 -0.9181 C 0 0 0 0 0 0 -0.4267 1.4669 -1.9290 H 0 0 0 0 0 0 -1.5608 2.2004 -0.8084 H 0 0 0 0 0 0 -1.5510 0.0529 -0.7142 C 0 0 2 0 0 0 -2.3582 -0.0272 -1.4532 H 0 0 0 0 0 0 -2.1697 0.0938 0.5739 O 0 0 0 0 0 0 -2.8544 -0.5959 0.5961 H 0 0 0 0 0 0 -0.5819 -1.1564 -0.8314 C 0 0 0 0 0 0 -0.1925 -1.3182 -2.3148 C 0 0 0 0 0 0 0.3431 -0.4532 -2.7067 H 0 0 0 0 0 0 -1.0879 -1.4381 -2.9374 H 0 0 0 0 0 0 0.4205 -2.2078 -2.4854 H 0 0 0 0 0 0 -1.3554 -2.4472 -0.4401 C 0 0 0 0 0 0 -1.5924 -2.4720 0.6290 H 0 0 0 0 0 0 -0.7857 -3.3539 -0.6672 H 0 0 0 0 0 0 -2.3007 -2.5180 -0.9911 H 0 0 0 0 0 0 0.6504 -0.9708 0.1490 C 0 0 1 0 0 0 0.1879 -1.0854 1.1428 H 0 0 0 0 0 0 1.6850 -2.1285 0.0774 C 0 0 0 0 0 0 1.3556 -2.9050 -0.6192 H 0 0 0 0 0 0 1.7253 -2.6300 1.0536 H 0 0 0 0 0 0 3.1086 -1.7347 -0.3054 C 0 0 0 0 0 0 3.6260 -2.6295 -0.6760 H 0 0 0 0 0 0 3.6867 -1.4249 0.5691 H 0 0 0 0 0 0 3.1196 -0.6466 -1.3313 C 0 0 2 0 0 0 2.4007 0.6594 -0.9746 C 0 0 2 0 0 0 1.8547 0.9837 -1.8693 H 0 0 0 0 0 0 3.4147 1.7916 -0.6226 C 0 0 0 0 0 0 4.1233 1.4187 0.1236 H 0 0 0 0 0 0 2.8826 2.6310 -0.1622 H 0 0 0 0 0 0 5.4590 2.6951 -1.8390 C 0 0 0 0 0 0 3.5069 2.6269 -2.6529 H 0 0 0 0 0 0 5.8898 3.3410 -3.1227 C 0 0 0 0 0 0 7.0069 4.0850 -2.9024 O 0 0 0 0 0 0 7.5132 4.7487 -4.0614 C 0 0 0 0 0 0 8.4139 5.2969 -3.7718 H 0 0 0 0 0 0 6.7784 5.4643 -4.4431 H 0 0 0 0 0 0 7.7830 4.0207 -4.8329 H 0 0 0 0 0 0 2.7869 -1.1403 -2.6452 O 0 0 0 0 0 0 4.1370 -0.7318 -2.4681 C 0 0 0 0 0 0 4.4435 0.1378 -3.0294 H 0 0 0 0 0 0 4.8952 -1.5055 -2.4317 H 0 0 0 0 0 0 4.1416 2.3958 -1.7964 C 0 0 0 0 0 0 6.4127 2.4939 -0.7297 C 0 0 1 0 0 0 6.3060 3.2243 0.0663 H 0 0 0 0 0 0 5.3081 3.2279 -4.1939 O 0 0 0 0 0 0 6.8052 1.0879 -0.3327 C 0 0 0 0 0 0 6.4718 0.2485 -0.9280 H 0 0 0 0 0 0 6.9208 0.8711 0.7220 H 0 0 0 0 0 0 7.7428 1.9803 -0.9330 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 25 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 47 1 0 0 0 33 48 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 51 1 0 0 0 39 41 1 0 0 0 39 51 2 0 0 0 39 52 1 0 0 0 40 51 1 0 0 0 41 42 1 0 0 0 41 54 2 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 52 53 1 0 0 0 52 55 1 0 0 0 52 58 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 55 58 1 0 0 0 M END > 20 > AYI_GOD_UB_013.1 > 0 > 0 > 0 > 0 > 0 > 5 > 3 > -1 > 364.481 > 4.169 > 572.382 > 492.962 > 75.078 > 4.342 > 0.000 > 1125.940 > 1.000 > 7.700 > 0.0154370 > 0.0134530 > 0.9144410 > 35.737 > 9.672 > 17.122 > 9.583 > 2.673 > -3.161 > -3.251 > -2.937 > 1922.804 > -0.336 > 1002.883 > -2.408 > 10.368 > 0.253 > 3 > 0.013 > 3 > 100.000 > 0.000 > 0.000 > 75.754 > 5 > 0 > 0 > 15 > 6 > 9 > 13 > 26 > 0.983096 $$$$ AYI_GOD_UB_014 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.9739 0.9779 -0.3119 C 0 0 2 0 0 0 -0.3734 1.5063 -0.9069 C 0 0 0 0 0 0 -1.2157 0.4935 -1.6566 C 0 0 0 0 0 0 -1.4984 -0.7188 -0.7825 C 0 0 1 0 0 0 -0.2054 -1.5183 -0.5026 C 0 0 0 0 0 0 0.9549 -0.5838 0.0593 C 0 0 1 0 0 0 1.0994 1.7548 1.0429 C 0 0 0 0 0 0 -0.2068 2.3744 -1.5563 H 0 0 0 0 0 0 -1.0034 1.9102 -0.1016 H 0 0 0 0 0 0 -0.7422 0.2166 -2.6020 H 0 0 0 0 0 0 -2.1674 0.9752 -1.9156 H 0 0 0 0 0 0 -2.2410 -1.3488 -1.2883 H 0 0 0 0 0 0 -2.0978 -0.2658 0.4321 O 0 0 0 0 0 0 0.1447 -2.3165 -1.7783 C 0 0 0 0 0 0 -0.5128 -2.6049 0.5726 C 0 0 0 0 0 0 -2.5929 -1.0106 0.8138 H 0 0 0 0 0 0 2.0228 1.5174 1.5785 H 0 0 0 0 0 0 0.2724 1.5037 1.7196 H 0 0 0 0 0 0 1.0552 2.8390 0.8879 H 0 0 0 0 0 0 0.3902 -1.6793 -2.6242 H 0 0 0 0 0 0 -0.7077 -2.9312 -2.0952 H 0 0 0 0 0 0 0.9711 -3.0147 -1.6154 H 0 0 0 0 0 0 -0.7565 -2.1644 1.5456 H 0 0 0 0 0 0 0.3408 -3.2741 0.7251 H 0 0 0 0 0 0 -1.3650 -3.2256 0.2712 H 0 0 0 0 0 0 2.3633 -1.2231 -0.0509 C 0 0 1 0 0 0 3.0547 -1.0279 -1.4010 C 0 0 0 0 0 0 2.6476 0.2279 -2.1146 C 0 0 2 0 0 0 2.1726 1.4029 -1.2894 C 0 0 2 0 0 0 0.7488 -0.5797 1.1406 H 0 0 0 0 0 0 2.3270 -2.2952 0.1679 H 0 0 0 0 0 0 3.2197 -0.6779 0.9608 O 0 0 0 0 0 0 2.8292 -0.9016 1.8240 H 0 0 0 0 0 0 2.8543 -1.8909 -2.0458 H 0 0 0 0 0 0 4.1401 -1.0134 -1.2581 H 0 0 0 0 0 0 1.7707 2.1444 -1.9938 H 0 0 0 0 0 0 3.3819 2.1289 -0.6176 C 0 0 0 0 0 0 1.8686 0.0079 -3.3026 O 0 0 0 0 0 0 3.2047 0.4555 -3.5156 C 0 0 0 0 0 0 3.3272 1.4599 -3.8990 H 0 0 0 0 0 0 3.9167 -0.2565 -3.9154 H 0 0 0 0 0 0 4.3598 2.7431 -1.5918 C 0 0 0 0 0 0 3.8993 1.4583 0.0701 H 0 0 0 0 0 0 3.0173 2.9763 -0.0277 H 0 0 0 0 0 0 5.7069 2.6545 -1.5338 C 0 0 0 0 0 0 3.8949 3.3409 -2.3769 H 0 0 0 0 0 0 6.4005 3.4176 -2.6230 C 0 0 0 0 0 0 6.4612 1.9449 -0.4826 C 0 0 1 0 0 0 5.9067 3.6731 -3.7140 O 0 0 0 0 0 0 7.6359 3.7978 -2.2013 O 0 0 0 0 0 0 8.3889 4.5351 -3.1652 C 0 0 0 0 0 0 9.3609 4.7745 -2.7253 H 0 0 0 0 0 0 7.8794 5.4715 -3.4129 H 0 0 0 0 0 0 8.5534 3.9333 -4.0645 H 0 0 0 0 0 0 6.5826 0.4411 -0.5769 C 0 0 0 0 0 0 7.7220 1.2896 -0.7144 O 0 0 0 0 0 0 6.3336 2.3749 0.5060 H 0 0 0 0 0 0 6.2462 -0.0691 -1.4697 H 0 0 0 0 0 0 6.4819 -0.1328 0.3359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 15 1 0 0 0 6 26 1 0 0 0 6 30 1 0 0 0 7 17 1 0 0 0 7 18 1 0 0 0 7 19 1 0 0 0 13 16 1 0 0 0 14 20 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 27 35 1 0 0 0 28 29 1 0 0 0 28 38 1 0 0 0 28 39 1 0 0 0 29 36 1 0 0 0 29 37 1 0 0 0 32 33 1 0 0 0 37 42 1 0 0 0 37 43 1 0 0 0 37 44 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 42 45 2 0 0 0 42 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 47 49 2 0 0 0 47 50 1 0 0 0 48 55 1 0 0 0 48 56 1 0 0 0 48 57 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 1 0 0 0 55 56 1 0 0 0 55 58 1 0 0 0 55 59 1 0 0 0 M END > 21 > AYI_GOD_UB_014.1 > 0 > 0 > 0 > 0 > 0 > 6 > 3 > -1 > 380.480 > 5.478 > 559.542 > 465.865 > 91.189 > 2.488 > 0.000 > 1121.598 > 2.000 > 9.400 > 0.0267560 > 0.0237580 > 0.9330190 > 34.904 > 10.046 > 19.455 > 12.567 > 1.861 > -2.494 > -2.936 > -2.628 > 1352.543 > -0.496 > 685.660 > -2.615 > 10.205 > 0.114 > 4 > -0.234 > 3 > 93.881 > 0.000 > 0.000 > 91.710 > 6 > 0 > 0 > 15 > 6 > 9 > 13 > 27 > 2.961451 $$$$ AYI_GOD_UB_015 3D Structure written by MMmdl. 80 83 0 0 1 0 999 V2000 1.1854 0.7095 0.1042 C 0 0 2 0 0 0 0.9279 0.9284 1.6204 C 0 0 0 0 0 0 1.6681 0.3925 2.2267 H 0 0 0 0 0 0 -0.0555 0.5828 1.9447 H 0 0 0 0 0 0 0.9808 1.9873 1.8920 H 0 0 0 0 0 0 0.0991 1.4565 -0.7303 C 0 0 0 0 0 0 0.5460 1.9426 -1.6053 H 0 0 0 0 0 0 -0.3333 2.2681 -0.1308 H 0 0 0 0 0 0 -1.0454 0.5804 -1.2780 C 0 0 0 0 0 0 -0.7263 0.1463 -2.2349 H 0 0 0 0 0 0 -1.9025 1.2287 -1.4976 H 0 0 0 0 0 0 -1.4662 -0.5502 -0.3420 C 0 0 2 0 0 0 -2.2086 -1.1777 -0.8489 H 0 0 0 0 0 0 -2.1306 0.0238 0.7837 O 0 0 0 0 0 0 -2.4451 -0.7060 1.3441 H 0 0 0 0 0 0 -0.2781 -1.4230 0.1052 C 0 0 0 0 0 0 -0.3548 -2.3876 -0.4132 H 0 0 0 0 0 0 -0.3307 -1.6436 1.1777 H 0 0 0 0 0 0 1.0573 -0.7811 -0.2189 C 0 0 0 0 0 0 2.0077 -1.4753 -0.8688 C 0 0 0 0 0 0 1.8584 -2.5312 -1.0831 H 0 0 0 0 0 0 3.2742 -0.8785 -1.3947 C 0 0 0 0 0 0 3.4639 -1.2947 -2.3913 H 0 0 0 0 0 0 4.1009 -1.2024 -0.7506 H 0 0 0 0 0 0 3.2240 0.6551 -1.4933 C 0 0 1 0 0 0 2.5599 0.9279 -2.3253 H 0 0 0 0 0 0 2.6477 1.2483 -0.1824 C 0 0 1 0 0 0 3.2890 0.8701 0.6290 H 0 0 0 0 0 0 4.6214 1.2234 -1.7773 C 0 0 2 0 0 0 5.3066 0.8835 -0.9887 H 0 0 0 0 0 0 4.6151 2.7621 -1.8314 C 0 0 1 0 0 0 3.7981 3.0443 -2.5183 H 0 0 0 0 0 0 4.1869 3.3402 -0.4731 C 0 0 2 0 0 0 4.0661 4.4235 -0.5737 H 0 0 0 0 0 0 5.1312 3.0808 0.7041 C 0 0 0 0 0 0 4.6962 3.4728 1.6308 H 0 0 0 0 0 0 6.0898 3.5841 0.5792 H 0 0 0 0 0 0 5.3288 2.0184 0.8663 H 0 0 0 0 0 0 2.7706 2.7956 -0.1426 C 0 0 0 0 0 0 2.0775 3.2436 -0.8637 H 0 0 0 0 0 0 2.4676 3.1755 0.8391 H 0 0 0 0 0 0 5.2410 0.8438 -3.1122 C 0 0 0 0 0 0 4.5522 1.0297 -3.9444 H 0 0 0 0 0 0 5.5611 -0.2014 -3.1507 H 0 0 0 0 0 0 6.4277 1.7958 -3.1668 C 0 0 0 0 0 0 6.8268 1.8733 -4.1827 H 0 0 0 0 0 0 7.2177 1.4042 -2.5170 H 0 0 0 0 0 0 5.9030 3.1527 -2.6299 C 0 0 2 0 0 0 5.5403 3.7020 -3.5135 H 0 0 0 0 0 0 7.0186 4.0447 -2.0201 C 0 0 2 0 0 0 6.5157 5.4626 -1.7094 C 0 0 0 0 0 0 7.3401 6.0996 -1.3680 H 0 0 0 0 0 0 5.7767 5.4817 -0.9114 H 0 0 0 0 0 0 6.0741 5.9298 -2.5962 H 0 0 0 0 0 0 8.2414 4.1864 -2.9808 C 0 0 0 0 0 0 9.4703 3.4036 -2.4880 C 0 0 0 0 0 0 10.6532 3.3789 -3.4919 C 0 0 2 0 0 0 11.8439 2.4996 -2.9838 C 0 0 0 0 0 0 11.4093 1.1393 -2.4231 C 0 0 0 0 0 0 12.2792 0.5119 -2.1986 H 0 0 0 0 0 0 10.7791 0.5984 -3.1371 H 0 0 0 0 0 0 10.8571 1.2523 -1.4851 H 0 0 0 0 0 0 12.3577 3.0380 -2.1765 H 0 0 0 0 0 0 12.8612 2.2432 -4.1087 C 0 0 0 0 0 0 13.2853 3.1696 -4.5048 H 0 0 0 0 0 0 12.3973 1.7032 -4.9416 H 0 0 0 0 0 0 13.6991 1.6395 -3.7428 H 0 0 0 0 0 0 11.1398 4.8194 -3.8097 C 0 0 0 0 0 0 10.6978 5.2912 -5.1894 C 0 0 0 0 0 0 11.0534 6.3105 -5.3705 H 0 0 0 0 0 0 9.6088 5.2927 -5.2869 H 0 0 0 0 0 0 11.1117 4.6465 -5.9715 H 0 0 0 0 0 0 12.2314 4.8937 -3.7668 H 0 0 0 0 0 0 10.7806 5.5277 -3.0539 H 0 0 0 0 0 0 10.2798 2.9124 -4.4144 H 0 0 0 0 0 0 9.1527 2.3785 -2.2845 H 0 0 0 0 0 0 9.8096 3.8247 -1.5331 H 0 0 0 0 0 0 8.5215 5.2419 -3.0710 H 0 0 0 0 0 0 7.9777 3.8650 -3.9945 H 0 0 0 0 0 0 7.3686 3.5901 -1.0884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 19 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 29 1 0 0 0 27 28 1 0 0 0 27 39 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 42 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 48 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 39 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 50 51 1 0 0 0 50 55 1 0 0 0 50 80 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 1 0 0 0 55 56 1 0 0 0 55 78 1 0 0 0 55 79 1 0 0 0 56 57 1 0 0 0 56 76 1 0 0 0 56 77 1 0 0 0 57 58 1 0 0 0 57 68 1 0 0 0 57 75 1 0 0 0 58 59 1 0 0 0 58 63 1 0 0 0 58 64 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 59 62 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 64 67 1 0 0 0 68 69 1 0 0 0 68 73 1 0 0 0 68 74 1 0 0 0 69 70 1 0 0 0 69 71 1 0 0 0 69 72 1 0 0 0 M END > 22 > AYI_GOD_UB_015.1 > 6 > 0 > 0 > 0 > 0 > 7 > 0 > 0 > 414.713 > 1.612 > 751.064 > 688.674 > 33.710 > 28.680 > 0.000 > 1473.302 > 1.000 > 1.700 > 0.0017630 > 0.0022630 > 0.8337120 > 48.587 > 12.471 > 17.825 > 3.546 > 7.680 > -8.245 > -7.033 > -4.359 > 4744.943 > -0.182 > 2662.415 > -1.368 > 9.437 > -1.047 > 3 > 2.056 > 1 > 100.000 > 0.000 > 0.000 > 19.331 > 1 > 1 > 1 > 17 > 0 > 17 > 15 > 30 > 0.000101 $$$$ AYI_GOD_UB_016 3D Structure written by MMmdl. 101105 0 0 1 0 999 V2000 1.8250 0.2370 -0.2960 C 0 0 2 0 0 0 3.1340 0.7180 0.0080 O 0 0 0 0 0 0 3.4340 1.2000 -0.7860 H 0 0 0 0 0 0 1.8780 -0.2790 -1.2640 H 0 0 0 0 0 0 0.7820 1.3600 -0.3120 C 0 0 1 0 0 0 1.1110 2.4730 -1.3150 C 0 0 0 0 0 0 1.6190 1.9350 -2.5310 O 0 0 0 0 0 0 1.6200 2.6560 -3.1850 H 0 0 0 0 0 0 0.7020 1.8350 0.6750 H 0 0 0 0 0 0 -0.4980 0.8010 -0.6430 O 0 0 0 0 0 0 -0.9800 -0.1270 0.3360 C 0 0 1 0 0 0 -2.2290 -0.6790 -0.0990 O 0 0 0 0 0 0 -3.3000 0.2670 -0.1730 C 0 0 2 0 0 0 -2.9430 1.2100 -0.6080 H 0 0 0 0 0 0 -1.1270 0.3850 1.2940 H 0 0 0 0 0 0 0.0080 -1.2960 0.5190 C 0 0 2 0 0 0 -0.0080 -1.9420 -0.3670 H 0 0 0 0 0 0 -0.3640 -2.1220 1.6320 O 0 0 0 0 0 0 0.3750 -2.7550 1.7360 H 0 0 0 0 0 0 1.4230 -0.7790 0.7690 C 0 0 1 0 0 0 2.3340 -1.8860 0.7600 O 0 0 0 0 0 0 3.2220 -1.4790 0.7250 H 0 0 0 0 0 0 1.5010 -0.3400 1.7720 H 0 0 0 0 0 0 0.2160 3.0610 -1.5450 H 0 0 0 0 0 0 1.8790 3.1370 -0.9060 H 0 0 0 0 0 0 -3.9050 0.5290 1.2130 C 0 0 0 0 0 0 -3.1750 1.0580 1.8370 H 0 0 0 0 0 0 -4.0930 -0.4120 1.7420 H 0 0 0 0 0 0 -5.1770 1.3350 1.0710 C 0 0 0 0 0 0 -6.2940 0.7000 0.2340 C 0 0 2 0 0 0 -6.7300 -0.6540 0.8510 C 0 0 0 0 0 0 -7.5170 -1.1270 0.2510 H 0 0 0 0 0 0 -7.1230 -0.5160 1.8650 H 0 0 0 0 0 0 -5.9160 -1.3800 0.9220 H 0 0 0 0 0 0 -5.6590 0.4610 -1.1680 C 0 0 0 0 0 0 -5.4740 1.4240 -1.6620 H 0 0 0 0 0 0 -6.3350 -0.1000 -1.8200 H 0 0 0 0 0 0 -4.3420 -0.3280 -1.1280 C 0 0 0 0 0 0 -3.9160 -0.3740 -2.1390 H 0 0 0 0 0 0 -4.5370 -1.3740 -0.8610 H 0 0 0 0 0 0 -5.2360 2.5900 1.5440 C 0 0 0 0 0 0 -4.4060 2.9950 2.1190 H 0 0 0 0 0 0 -6.3590 3.5370 1.2770 C 0 0 0 0 0 0 -5.9370 4.5280 1.0710 H 0 0 0 0 0 0 -6.9440 3.6280 2.2010 H 0 0 0 0 0 0 -7.2590 3.1180 0.0960 C 0 0 1 0 0 0 -6.6960 3.2660 -0.8370 H 0 0 0 0 0 0 -7.5910 1.6150 0.1960 C 0 0 1 0 0 0 -8.0800 1.4980 1.1770 H 0 0 0 0 0 0 -8.5110 4.0450 0.0740 C 0 0 2 0 0 0 -8.7860 4.2760 1.1120 H 0 0 0 0 0 0 -9.7650 3.4750 -0.6450 C 0 0 2 0 0 0 -10.7970 2.9270 0.3620 C 0 0 0 0 0 0 -11.1420 3.6890 1.0650 H 0 0 0 0 0 0 -10.3850 2.1240 0.9800 H 0 0 0 0 0 0 -11.6750 2.5280 -0.1580 H 0 0 0 0 0 0 -9.3330 2.3160 -1.5760 C 0 0 0 0 0 0 -8.6510 2.6880 -2.3520 H 0 0 0 0 0 0 -10.2050 1.9180 -2.1120 H 0 0 0 0 0 0 -8.6410 1.1670 -0.8460 C 0 0 0 0 0 0 -8.2270 0.5080 -1.6100 H 0 0 0 0 0 0 -9.3940 0.5500 -0.3380 H 0 0 0 0 0 0 -8.1800 5.3820 -0.6190 C 0 0 0 0 0 0 -7.1240 5.4860 -0.8930 H 0 0 0 0 0 0 -8.3960 6.2120 0.0630 H 0 0 0 0 0 0 -9.0610 5.4630 -1.8550 C 0 0 0 0 0 0 -8.5390 4.9960 -2.7000 H 0 0 0 0 0 0 -9.2600 6.4980 -2.1440 H 0 0 0 0 0 0 -10.3210 4.6550 -1.5200 C 0 0 2 0 0 0 -10.6930 4.2130 -2.4510 H 0 0 0 0 0 0 -11.4950 5.5180 -0.9550 C 0 0 2 0 0 0 -12.2890 4.8320 -0.6350 H 0 0 0 0 0 0 -12.1430 6.4450 -2.0230 C 0 0 0 0 0 0 -12.7600 5.6990 -3.2160 C 0 0 0 0 0 0 -13.5740 6.6220 -4.1580 C 0 0 1 0 0 0 -13.8430 5.9190 -5.5260 C 0 0 0 0 0 0 -14.3030 6.9090 -6.6040 C 0 0 0 0 0 0 -14.3120 6.4250 -7.5870 H 0 0 0 0 0 0 -13.6240 7.7660 -6.6650 H 0 0 0 0 0 0 -15.3140 7.2830 -6.4160 H 0 0 0 0 0 0 -14.4860 8.0990 -2.8730 H 0 0 0 0 0 0 -14.8110 4.7390 -5.4690 C 0 0 0 0 0 0 -14.5350 4.0240 -4.6890 H 0 0 0 0 0 0 -14.8040 4.1980 -6.4220 H 0 0 0 0 0 0 -15.8400 5.0680 -5.2970 H 0 0 0 0 0 0 -12.8790 5.5220 -5.8740 H 0 0 0 0 0 0 -12.9100 7.4660 -4.3990 H 0 0 0 0 0 0 -14.8220 7.2570 -3.4930 C 0 0 0 0 0 0 -15.6680 6.3530 -2.6050 C 0 0 0 0 0 0 -16.5410 6.9070 -2.2440 H 0 0 0 0 0 0 -15.1140 6.0180 -1.7240 H 0 0 0 0 0 0 -16.0350 5.4720 -3.1340 H 0 0 0 0 0 0 -13.3800 4.8710 -2.8570 H 0 0 0 0 0 0 -11.9500 5.2510 -3.8020 H 0 0 0 0 0 0 -11.4080 7.1700 -2.3930 H 0 0 0 0 0 0 -12.9230 7.0320 -1.5250 H 0 0 0 0 0 0 -11.1340 6.3900 0.2550 C 0 0 0 0 0 0 -12.0400 6.8280 0.6900 H 0 0 0 0 0 0 -10.4800 7.2220 -0.0280 H 0 0 0 0 0 0 -10.6440 5.8240 1.0500 H 0 0 0 0 0 0 -15.4690 7.7060 -4.2530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 41 2 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 50 1 0 0 0 48 49 1 0 0 0 48 60 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 63 1 0 0 0 52 53 1 0 0 0 52 57 1 0 0 0 52 69 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 53 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 57 60 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 63 66 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 66 69 1 0 0 0 69 70 1 0 0 0 69 71 1 0 0 0 71 72 1 0 0 0 71 73 1 0 0 0 71 97 1 0 0 0 73 74 1 0 0 0 73 95 1 0 0 0 73 96 1 0 0 0 74 75 1 0 0 0 74 93 1 0 0 0 74 94 1 0 0 0 75 76 1 0 0 0 75 87 1 0 0 0 75 88 1 0 0 0 76 77 1 0 0 0 76 82 1 0 0 0 76 86 1 0 0 0 77 78 1 0 0 0 77 79 1 0 0 0 77 80 1 0 0 0 81 88 1 0 0 0 82 83 1 0 0 0 82 84 1 0 0 0 82 85 1 0 0 0 88 89 1 0 0 0 88101 1 0 0 0 89 90 1 0 0 0 89 91 1 0 0 0 89 92 1 0 0 0 97 98 1 0 0 0 97 99 1 0 0 0 97100 1 0 0 0 M END > 23 > AYI_GOD_UB_016.1 > 4 > 0 > 0 > 0 > 0 > 13 > 1 > -2 > 576.855 > 5.929 > 957.913 > 762.122 > 167.298 > 28.493 > 0.000 > 1876.122 > 4.000 > 10.200 > 0.0187340 > 0.0212960 > 0.7679740 > 60.853 > 18.028 > 31.607 > 16.394 > 5.188 > -7.435 > -6.719 > -5.422 > 256.693 > -2.111 > 113.762 > -3.254 > 9.430 > -1.054 > 6 > 0.968 > 1 > 74.530 > 0.000 > 0.000 > 101.385 > 6 > 2 > 1 > 23 > 0 > 23 > 20 > 41 > 1.2e-05 $$$$ Ben13_1 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 4.1304 0.5736 3.1561 C 0 0 0 0 0 0 3.4164 0.8418 4.4284 C 0 0 0 0 0 0 3.8424 1.6661 5.0250 H 0 0 0 0 0 0 3.5461 0.0455 2.0672 C 0 0 0 0 0 0 4.1459 -0.0404 1.1602 H 0 0 0 0 0 0 2.2265 -0.6866 1.9708 C 0 0 0 0 0 0 2.4592 -2.2208 1.8849 C 0 0 0 0 0 0 3.5034 -2.6957 2.8943 C 0 0 0 0 0 0 2.9883 -3.0192 4.2733 C 0 0 0 0 0 0 2.0455 -4.1045 4.1615 O 0 0 0 0 0 0 2.4889 -2.1459 4.6911 H 0 0 0 0 0 0 3.7883 -3.3382 4.9452 H 0 0 0 0 0 0 1.2274 -4.4384 5.1898 C 0 0 0 0 0 0 1.4650 -3.7576 6.5068 C 0 0 0 0 0 0 0.8327 -4.2280 7.2669 H 0 0 0 0 0 0 1.1907 -2.7022 6.4477 H 0 0 0 0 0 0 2.5022 -3.8840 6.8253 H 0 0 0 0 0 0 4.8038 -2.6305 2.5310 C 0 0 0 0 0 0 5.0250 -2.4276 1.4823 H 0 0 0 0 0 0 6.0182 -2.6089 3.4091 C 0 0 2 0 0 0 5.7626 -2.7250 4.4671 H 0 0 0 0 0 0 6.9036 -1.3686 3.1631 C 0 0 1 0 0 0 6.9719 -1.1480 2.0878 H 0 0 0 0 0 0 6.5453 -0.0557 3.9162 C 0 0 1 0 0 0 5.5976 0.9339 3.1686 C 0 0 0 0 0 0 5.6923 1.9233 3.6365 H 0 0 0 0 0 0 5.9704 1.0681 2.1448 H 0 0 0 0 0 0 6.0368 -0.3925 5.2239 O 0 0 0 0 0 0 6.2941 0.4787 6.2412 C 0 0 0 0 0 0 5.7557 -0.0853 7.5448 C 0 0 2 0 0 0 5.4592 1.0560 8.5302 C 0 0 0 0 0 0 4.8447 1.8151 8.0292 H 0 0 0 0 0 0 6.3902 1.5573 8.8230 H 0 0 0 0 0 0 4.7252 0.5958 9.7813 C 0 0 0 0 0 0 4.4661 1.4589 10.4030 H 0 0 0 0 0 0 5.3431 -0.0738 10.3865 H 0 0 0 0 0 0 3.7979 0.0745 9.5237 H 0 0 0 0 0 0 6.7575 -1.0981 8.0918 C 0 0 0 0 0 0 6.9948 -1.8609 7.3415 H 0 0 0 0 0 0 6.3631 -1.6151 8.9715 H 0 0 0 0 0 0 7.6988 -0.6121 8.3715 H 0 0 0 0 0 0 4.8085 -0.5920 7.3170 H 0 0 0 0 0 0 7.4788 0.5079 4.0355 H 0 0 0 0 0 0 2.7879 -2.4721 0.8672 H 0 0 0 0 0 0 1.5086 -2.7479 2.0242 H 0 0 0 0 0 0 1.6987 -0.3511 1.0703 H 0 0 0 0 0 0 1.5596 -0.4649 2.8065 H 0 0 0 0 0 0 6.8300 -3.7361 3.0456 O 0 0 0 0 0 0 8.1375 -3.4421 3.2788 C 0 0 0 0 0 0 8.2257 -1.9912 3.5332 C 0 0 0 0 0 0 9.3457 -1.4608 4.0324 C 0 0 0 0 0 0 10.2139 -2.0808 4.2469 H 0 0 0 0 0 0 9.4545 -0.4014 4.2351 H 0 0 0 0 0 0 9.0661 -4.2328 3.2490 O 0 0 0 0 0 0 6.8715 1.5487 6.1171 O 0 0 0 0 0 0 2.4381 0.2314 4.8416 O 0 0 0 0 0 0 0.3316 -5.2666 5.0479 O 0 0 0 0 0 0 1 2 1 0 0 0 1 4 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 56 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 18 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 57 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 48 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 50 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 55 2 0 0 0 30 31 1 0 0 0 30 38 1 0 0 0 30 42 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 54 2 0 0 0 50 51 2 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M END > 24 > Ben13_1.1 > 0 > 0 > 0 > 0 > 0 > 7 > 3 > -2 > 404.459 > 8.902 > 628.285 > 405.859 > 186.376 > 36.050 > 0.000 > 1247.086 > 0.000 > 9.000 > 0.0635480 > 0.0000000 > 0.8918110 > 39.604 > 11.419 > 18.905 > 10.065 > 1.800 > -2.271 > -3.399 > -3.455 > 169.237 > -1.421 > 72.518 > -4.155 > 10.305 > 0.632 > 7 > -0.466 > 2 > 77.373 > 0.000 > 0.000 > 135.346 > 7 > 0 > 1 > 13 > 0 > 5 > 6 > 29 > 0.15147 $$$$ BEN13_2 3D Structure written by MMmdl. 63 64 0 0 1 0 999 V2000 4.6822 0.2281 3.2609 C 0 0 0 0 0 0 3.7791 0.7556 4.3092 C 0 0 0 0 0 0 3.9556 1.8115 4.5763 H 0 0 0 0 0 0 4.2003 -0.3714 2.1578 C 0 0 0 0 0 0 4.9068 -0.6665 1.3821 H 0 0 0 0 0 0 2.8089 -0.9260 1.9417 C 0 0 0 0 0 0 2.8175 -2.4786 2.0293 C 0 0 0 0 0 0 3.6100 -2.9719 3.2385 C 0 0 0 0 0 0 2.8292 -3.1041 4.5214 C 0 0 0 0 0 0 1.8683 -4.1686 4.3558 O 0 0 0 0 0 0 2.2952 -2.1755 4.7231 H 0 0 0 0 0 0 3.4706 -3.3506 5.3702 H 0 0 0 0 0 0 0.8721 -4.3659 5.2554 C 0 0 0 0 0 0 0.9340 -3.5765 6.5314 C 0 0 0 0 0 0 0.1497 -3.9341 7.2067 H 0 0 0 0 0 0 0.7521 -2.5173 6.3376 H 0 0 0 0 0 0 1.8908 -3.7322 7.0349 H 0 0 0 0 0 0 4.9500 -3.0898 3.1038 C 0 0 0 0 0 0 5.3619 -3.0205 2.0959 H 0 0 0 0 0 0 6.0031 -3.1203 4.1690 C 0 0 2 0 0 0 5.5703 -3.0930 5.1739 H 0 0 0 0 0 0 7.0767 -2.0264 3.9684 C 0 0 1 0 0 0 7.3428 -1.9389 2.9060 H 0 0 0 0 0 0 6.7791 -0.6070 4.5427 C 0 0 1 0 0 0 6.1496 0.4560 3.5660 C 0 0 1 0 0 0 6.2446 1.4318 4.0611 H 0 0 0 0 0 0 6.9478 0.4838 2.3604 O 0 0 0 0 0 0 7.0047 1.6773 1.7009 C 0 0 0 0 0 0 7.8779 1.5459 0.4910 C 0 0 0 0 0 0 7.9271 2.5080 -0.0268 H 0 0 0 0 0 0 7.4559 0.8035 -0.1910 H 0 0 0 0 0 0 8.8890 1.2613 0.7928 H 0 0 0 0 0 0 5.9997 -0.7571 5.7509 O 0 0 0 0 0 0 6.0999 0.2215 6.6935 C 0 0 0 0 0 0 5.2337 -0.1271 7.8903 C 0 0 2 0 0 0 4.7370 1.1588 8.5684 C 0 0 0 0 0 0 4.3043 1.8238 7.8098 H 0 0 0 0 0 0 5.5791 1.7046 9.0121 H 0 0 0 0 0 0 3.6860 0.9061 9.6393 C 0 0 0 0 0 0 3.3116 1.8581 10.0294 H 0 0 0 0 0 0 4.0983 0.3426 10.4813 H 0 0 0 0 0 0 2.8357 0.3498 9.2323 H 0 0 0 0 0 0 6.0321 -1.0278 8.8271 C 0 0 0 0 0 0 6.4265 -1.8986 8.2913 H 0 0 0 0 0 0 5.4122 -1.3995 9.6483 H 0 0 0 0 0 0 6.8872 -0.4939 9.2561 H 0 0 0 0 0 0 4.3579 -0.6744 7.5172 H 0 0 0 0 0 0 7.7503 -0.1726 4.8113 H 0 0 0 0 0 0 3.2556 -2.8850 1.1074 H 0 0 0 0 0 0 1.7878 -2.8533 2.0575 H 0 0 0 0 0 0 2.4528 -0.6213 0.9508 H 0 0 0 0 0 0 2.0890 -0.5243 2.6606 H 0 0 0 0 0 0 6.7013 -4.3690 4.0474 O 0 0 0 0 0 0 7.9810 -4.2116 4.4811 C 0 0 0 0 0 0 8.2295 -2.7616 4.6068 C 0 0 0 0 0 0 9.3298 -2.3183 5.2215 C 0 0 0 0 0 0 10.0629 -3.0110 5.6301 H 0 0 0 0 0 0 9.5577 -1.2642 5.3313 H 0 0 0 0 0 0 8.7804 -5.1090 4.6932 O 0 0 0 0 0 0 6.7883 1.2255 6.5843 O 0 0 0 0 0 0 2.9361 0.0885 4.8945 O 0 0 0 0 0 0 -0.0386 -5.1603 5.0354 O 0 0 0 0 0 0 6.4285 2.7041 2.0302 O 0 0 0 0 0 0 1 2 1 0 0 0 1 4 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 61 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 51 1 0 0 0 6 52 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 18 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 62 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 53 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 55 1 0 0 0 24 25 1 0 0 0 24 33 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 63 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 60 2 0 0 0 35 36 1 0 0 0 35 43 1 0 0 0 35 47 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 54 59 2 0 0 0 55 56 2 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M END > 25 > BEN13_2.1 > 0 > 0 > 0 > 0 > 0 > 8 > 4 > -2 > 462.496 > 7.908 > 711.200 > 455.064 > 225.385 > 30.751 > 0.000 > 1410.463 > 0.000 > 11.000 > 0.0443410 > 0.0000000 > 0.8552270 > 45.450 > 13.028 > 21.860 > 12.243 > 1.616 > -2.632 > -3.704 > -4.021 > 72.206 > -1.973 > 28.880 > -4.797 > 10.297 > 0.514 > 7 > -0.570 > 2 > 69.673 > 0.000 > 0.000 > 168.071 > 9 > 0 > 1 > 13 > 0 > 5 > 6 > 33 > 0.017208 $$$$ BF8_1 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.5753 0.0861 3.2783 C 0 0 0 0 0 0 3.7265 0.3969 4.4589 C 0 0 0 0 0 0 4.2693 0.7929 5.3322 H 0 0 0 0 0 0 4.1014 -0.4258 2.1267 C 0 0 0 0 0 0 4.8050 -0.5672 1.3056 H 0 0 0 0 0 0 2.7592 -1.0785 1.8681 C 0 0 0 0 0 0 2.8635 -2.6251 1.9602 C 0 0 0 0 0 0 3.6670 -3.0607 3.1811 C 0 0 0 0 0 0 2.8889 -3.2081 4.4638 C 0 0 0 0 0 0 3.5439 -3.3703 5.3240 H 0 0 0 0 0 0 2.0175 -4.3392 4.3171 O 0 0 0 0 0 0 2.2835 -2.3150 4.6459 H 0 0 0 0 0 0 5.0109 -3.1241 3.0571 C 0 0 0 0 0 0 5.4277 -3.0473 2.0521 H 0 0 0 0 0 0 6.0472 -3.0971 4.1386 C 0 0 2 0 0 0 5.6030 -3.0031 5.1343 H 0 0 0 0 0 0 7.1249 -2.0211 3.8960 C 0 0 1 0 0 0 7.3813 -1.9625 2.8283 H 0 0 0 0 0 0 6.8404 -0.5853 4.4115 C 0 0 2 0 0 0 6.2256 -0.6133 5.6978 O 0 0 0 0 0 0 6.8795 -0.9504 6.3372 H 0 0 0 0 0 0 7.8012 -0.0738 4.5472 H 0 0 0 0 0 0 6.0502 0.3664 3.4654 C 0 0 0 0 0 0 6.1357 1.3874 3.8637 H 0 0 0 0 0 0 6.5615 0.3881 2.4942 H 0 0 0 0 0 0 3.3393 -3.0043 1.0456 H 0 0 0 0 0 0 1.8600 -3.0658 1.9755 H 0 0 0 0 0 0 2.4212 -0.8006 0.8624 H 0 0 0 0 0 0 1.9786 -0.7277 2.5448 H 0 0 0 0 0 0 6.7371 -4.3543 4.0950 O 0 0 0 0 0 0 8.0177 -4.1810 4.5157 C 0 0 0 0 0 0 8.2784 -2.7293 4.5572 C 0 0 0 0 0 0 9.3867 -2.2552 5.1333 C 0 0 0 0 0 0 10.1213 -2.9266 5.5729 H 0 0 0 0 0 0 9.6175 -1.1970 5.1760 H 0 0 0 0 0 0 8.8089 -5.0709 4.7802 O 0 0 0 0 0 0 2.5061 0.2879 4.5057 O 0 0 0 0 0 0 1.3423 -4.6788 5.4481 C 0 0 0 0 0 0 0.4650 -5.8633 5.1815 C 0 0 0 0 0 0 -0.0870 -6.1176 6.0910 H 0 0 0 0 0 0 1.0779 -6.7213 4.8938 H 0 0 0 0 0 0 -0.2544 -5.6225 4.3948 H 0 0 0 0 0 0 1.4299 -4.1145 6.5294 O 0 0 0 0 0 0 1 2 1 0 0 0 1 4 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 37 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 36 2 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 38 39 1 0 0 0 38 43 2 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 M END > 26 > BFS8_1.1 > 0 > 0 > 0 > 0 > 0 > 5 > 2 > -2 > 320.341 > 5.705 > 539.157 > 306.806 > 189.985 > 42.366 > 0.000 > 985.709 > 1.000 > 8.700 > 0.0330220 > 0.0161360 > 0.8884140 > 30.488 > 9.384 > 16.560 > 11.528 > 0.640 > -2.276 > -2.212 > -3.540 > 156.413 > -1.343 > 66.597 > -4.392 > 10.187 > 0.446 > 7 > -0.545 > 2 > 69.964 > 0.000 > 0.000 > 125.000 > 6 > 0 > 1 > 13 > 0 > 5 > 6 > 23 > 0.068816 $$$$ BUR_1 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.2428 0.7677 -0.5602 C 0 0 2 0 0 0 0.9229 1.1027 -1.5580 H 0 0 0 0 0 0 0.3918 1.5598 0.4720 C 0 0 0 0 0 0 0.5247 2.6364 0.3139 H 0 0 0 0 0 0 0.7739 1.3723 1.4830 H 0 0 0 0 0 0 -1.1192 1.3183 0.4606 C 0 0 0 0 0 0 -1.5511 2.0256 -0.2617 H 0 0 0 0 0 0 -1.5279 1.5927 1.4414 H 0 0 0 0 0 0 -1.5523 -0.0968 0.0724 C 0 0 2 0 0 0 -1.1423 -0.2498 -1.2955 O 0 0 0 0 0 0 -0.0396 -1.1974 -1.3869 O 0 0 0 0 0 0 -3.0832 -0.1818 0.0796 C 0 0 0 0 0 0 -3.4922 -0.0267 1.0834 H 0 0 0 0 0 0 -3.4193 -1.1592 -0.2854 H 0 0 0 0 0 0 -3.5225 0.5637 -0.5934 H 0 0 0 0 0 0 -0.9750 -1.1663 1.0086 C 0 0 0 0 0 0 -1.4369 -2.1339 0.7643 H 0 0 0 0 0 0 -1.2489 -0.9649 2.0520 H 0 0 0 0 0 0 0.5496 -1.3058 0.8949 C 0 0 1 0 0 0 0.8123 -2.7147 1.1278 O 0 0 0 0 0 0 1.0368 -0.7727 1.7167 H 0 0 0 0 0 0 1.0291 -0.8004 -0.4792 C 0 0 2 0 0 0 2.2430 -1.6343 -0.9682 C 0 0 2 0 0 0 1.8258 -2.4517 -1.5823 H 0 0 0 0 0 0 3.0051 -2.3905 0.1387 C 0 0 2 0 0 0 3.6772 -3.0894 -0.3808 H 0 0 0 0 0 0 2.0285 -3.2581 0.8969 C 0 0 0 0 0 0 3.8612 -1.6216 1.1327 C 0 0 0 0 0 0 3.2746 -0.9506 1.7639 H 0 0 0 0 0 0 4.6473 -1.0515 0.6336 H 0 0 0 0 0 0 4.3626 -2.3187 1.8153 H 0 0 0 0 0 0 3.1252 -0.8714 -1.9555 C 0 0 0 0 0 0 2.5384 -0.7159 -2.8720 H 0 0 0 0 0 0 3.9818 -1.4847 -2.2611 H 0 0 0 0 0 0 3.6125 0.4897 -1.4887 C 0 0 0 0 0 0 3.6946 1.1339 -2.3747 H 0 0 0 0 0 0 4.6367 0.4038 -1.1049 H 0 0 0 0 0 0 2.7390 1.1620 -0.4216 C 0 0 1 0 0 0 3.0010 2.6752 -0.4739 C 0 0 0 0 0 0 2.6204 3.1805 0.4188 H 0 0 0 0 0 0 2.5352 3.1282 -1.3555 H 0 0 0 0 0 0 4.0764 2.8824 -0.5143 H 0 0 0 0 0 0 3.0818 0.8370 0.5644 H 0 0 0 0 0 0 2.3193 -4.3812 1.2948 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 22 1 0 0 0 1 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 44 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 38 39 1 0 0 0 38 43 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 M END > 27 > BUR_1.1 > 3 > 0 > 0 > 0 > 0 > 0 > 2 > 0 > 280.363 > 6.472 > 460.400 > 379.600 > 80.800 > 0.000 > 0.000 > 860.186 > 0.000 > 4.500 > 0.0487020 > 0.0000000 > 0.9500750 > 28.271 > 7.325 > 11.954 > 5.809 > 2.156 > -2.586 > -3.001 > -2.340 > 1696.956 > -0.033 > 876.187 > -3.009 > 10.737 > -0.957 > 1 > -0.089 > 3 > 100.000 > 0.000 > 0.000 > 56.291 > 4 > 0 > 0 > 16 > 0 > 14 > 12 > 20 > 0.713648 $$$$ CIV5_1 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 0.9633 0.5820 -0.0664 C 0 0 0 0 0 0 -0.2039 1.3520 0.0015 C 0 0 0 0 0 0 -1.4754 0.7528 0.0712 C 0 0 0 0 0 0 -1.5264 -0.6692 0.0407 C 0 0 0 0 0 0 -0.3515 -1.4332 -0.0236 C 0 0 0 0 0 0 0.8904 -0.8067 -0.0734 C 0 0 0 0 0 0 1.9316 1.0737 -0.1176 H 0 0 0 0 0 0 -0.0836 2.4307 -0.0151 H 0 0 0 0 0 0 -0.3966 -2.5195 -0.0425 H 0 0 0 0 0 0 1.7988 -1.4006 -0.1263 H 0 0 0 0 0 0 -2.6926 1.5023 0.1562 N 0 0 0 0 0 0 -2.5700 2.9396 0.3814 C 0 0 0 0 0 0 -1.8081 3.1714 1.1350 H 0 0 0 0 0 0 -3.4872 3.3712 0.7884 H 0 0 0 0 0 0 -2.3292 3.4587 -0.5523 H 0 0 0 0 0 0 -3.9170 0.8433 0.0348 C 0 0 0 0 0 0 -3.9328 -0.6232 0.0373 C 0 0 0 0 0 0 -2.8210 -1.3601 0.0583 C 0 0 0 0 0 0 -2.8632 -2.4421 0.0475 H 0 0 0 0 0 0 -5.1881 1.2579 -0.0979 C 0 0 0 0 0 0 -5.9361 -0.0320 -0.1078 C 0 0 0 0 0 0 -5.2158 -1.1047 -0.0214 N 0 0 0 0 0 0 -5.8882 2.4981 -0.2257 C 0 0 0 0 0 0 -5.3508 3.4361 -0.2676 H 0 0 0 0 0 0 -7.2285 2.4831 -0.3238 C 0 0 0 0 0 0 -7.7857 3.4088 -0.4319 H 0 0 0 0 0 0 -7.9838 1.2426 -0.3028 C 0 0 0 0 0 0 -9.0644 1.3213 -0.3772 H 0 0 0 0 0 0 -7.4018 0.0388 -0.2070 C 0 0 0 0 0 0 -7.9593 -0.8885 -0.1981 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 M END > 28 > CIV5_1.1 > 1 > 0 > 0 > 0 > 0 > 0 > 0 > 1 > 232.284 > 5.266 > 462.305 > 62.916 > 25.767 > 373.622 > 0.000 > 780.397 > 0.000 > 2.000 > 0.0355340 > 0.0000000 > 0.8867060 > 28.646 > 8.348 > 10.706 > 5.518 > 3.663 > -3.931 > -4.097 > -5.147 > 5643.562 > 0.345 > 3211.369 > -0.678 > 7.898 > 1.400 > 2 > 0.348 > 3 > 100.000 > 0.000 > 0.000 > 17.054 > 2 > 0 > 0 > 17 > 0 > 17 > 0 > 18 > 5.716214 $$$$ CIV6_1 3D Structure written by MMmdl. 28 31 0 0 1 0 999 V2000 1.3778 0.4130 0.0834 C 0 0 0 0 0 0 0.1807 1.0779 -0.2187 C 0 0 0 0 0 0 0.1179 2.1568 -0.0959 H 0 0 0 0 0 0 -0.9217 0.3478 -0.6750 C 0 0 0 0 0 0 -2.0942 0.9846 -0.9728 O 0 0 0 0 0 0 -1.9095 -1.7512 -1.2760 O 0 0 0 0 0 0 0.4385 -3.0792 -0.6859 O 0 0 0 0 0 0 -1.9935 1.9369 -0.8133 H 0 0 0 0 0 0 -0.8347 -1.0352 -0.8303 C 0 0 0 0 0 0 0.3619 -1.6772 -0.5250 C 0 0 0 0 0 0 1.4677 -0.9690 -0.0704 C 0 0 0 0 0 0 -1.6439 -2.6876 -1.3136 H 0 0 0 0 0 0 2.6806 -1.6732 0.2321 C 0 0 0 0 0 0 3.7864 -0.9611 0.6869 C 0 0 0 0 0 0 3.7006 0.4399 0.8443 O 0 0 0 0 0 0 2.5425 1.1727 0.5638 C 0 0 0 0 0 0 2.4919 2.3884 0.7085 O 0 0 0 0 0 0 2.7661 -3.0588 0.0767 C 0 0 0 0 0 0 3.9592 -3.7316 0.3774 C 0 0 0 0 0 0 5.0539 -2.9982 0.8313 C 0 0 0 0 0 0 4.9726 -1.6154 0.9872 C 0 0 0 0 0 0 1.5980 -3.8133 -0.4044 C 0 0 0 0 0 0 4.0222 -4.8101 0.2555 H 0 0 0 0 0 0 6.2475 -3.5905 1.1428 O 0 0 0 0 0 0 6.1701 -4.5492 0.9908 H 0 0 0 0 0 0 6.0667 -0.9315 1.4337 O 0 0 0 0 0 0 6.7506 -1.6191 1.5658 H 0 0 0 0 0 0 1.6404 -5.0288 -0.5515 O 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 12 1 0 0 0 7 10 1 0 0 0 7 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 26 1 0 0 0 22 28 2 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 M END > 29 > CIV6_1.1 > 0 > 0 > 0 > 0 > 0 > 4 > 2 > -2 > 302.197 > 3.364 > 454.117 > 0.000 > 324.247 > 129.870 > 0.000 > 768.243 > 4.000 > 8.000 > 0.0147290 > 0.0352330 > 0.8932990 > 23.263 > 9.566 > 18.559 > 16.757 > -1.318 > -1.898 > -3.214 > -3.878 > 8.338 > -2.387 > 2.801 > -6.654 > 9.248 > 1.508 > 4 > -0.672 > 2 > 35.716 > 0.000 > 0.000 > 163.851 > 8 > 0 > 1 > 16 > 0 > 16 > 0 > 22 > 0.000848 $$$$ CIV_1 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.3827 0.5372 0.0793 C 0 0 0 0 0 0 2.5948 1.3093 -0.2833 C 0 0 0 0 0 0 0.5162 1.0385 1.0813 C 0 0 0 0 0 0 0.7752 2.3320 1.8130 C 0 0 0 0 0 0 0.3208 2.3080 2.8101 H 0 0 0 0 0 0 1.8432 2.5191 1.9583 H 0 0 0 0 0 0 0.1999 3.4052 1.0812 O 0 0 0 0 0 0 0.4497 4.2242 1.5419 H 0 0 0 0 0 0 -0.6451 0.3289 1.3906 C 0 0 0 0 0 0 -1.3278 0.7028 2.1507 H 0 0 0 0 0 0 -0.9513 -0.8633 0.7318 C 0 0 0 0 0 0 -2.1052 -1.4966 1.1339 O 0 0 0 0 0 0 -3.2243 -0.9744 0.4164 C 0 0 0 0 0 0 -4.0930 -1.5954 0.6546 H 0 0 0 0 0 0 -3.0684 -1.0119 -0.6677 H 0 0 0 0 0 0 -3.4453 0.0511 0.7314 H 0 0 0 0 0 0 -0.0942 -1.4295 -0.2469 C 0 0 0 0 0 0 1.0852 -0.7054 -0.5805 C 0 0 0 0 0 0 -0.3354 -2.6651 -0.9174 C 0 0 0 0 0 0 -1.4579 -3.4000 -0.6243 O 0 0 0 0 0 0 -1.4240 -4.2463 -1.0973 H 0 0 0 0 0 0 0.5343 -3.1729 -1.8840 C 0 0 0 0 0 0 0.3349 -4.1130 -2.3894 H 0 0 0 0 0 0 1.6744 -2.4619 -2.2121 C 0 0 0 0 0 0 2.3611 -2.8424 -2.9635 H 0 0 0 0 0 0 1.9409 -1.2527 -1.5713 C 0 0 0 0 0 0 2.8532 -0.7341 -1.8615 H 0 0 0 0 0 0 3.8408 1.0853 0.3386 C 0 0 0 0 0 0 3.8867 0.0743 1.2669 O 0 0 0 0 0 0 4.7813 -0.3009 1.2709 H 0 0 0 0 0 0 4.9929 1.8338 0.0111 C 0 0 0 0 0 0 4.8949 2.7428 -1.0656 C 0 0 0 0 0 0 3.6548 2.9761 -1.6832 C 0 0 0 0 0 0 3.5720 3.7035 -2.4882 H 0 0 0 0 0 0 2.5168 2.2803 -1.2868 C 0 0 0 0 0 0 1.5675 2.4830 -1.7787 H 0 0 0 0 0 0 6.3163 1.6489 0.7509 C 0 0 2 0 0 0 6.1818 1.8489 2.2715 C 0 0 0 0 0 0 7.1603 1.7711 2.7591 H 0 0 0 0 0 0 5.5370 1.1048 2.7447 H 0 0 0 0 0 0 5.7660 2.8364 2.5036 H 0 0 0 0 0 0 6.6482 0.6193 0.5610 H 0 0 0 0 0 0 7.4464 2.5866 0.2719 C 0 0 0 0 0 0 8.4172 2.1688 0.5687 H 0 0 0 0 0 0 7.3660 3.5542 0.7879 H 0 0 0 0 0 0 7.4270 2.8565 -1.2295 C 0 0 1 0 0 0 8.2233 3.5771 -1.4582 H 0 0 0 0 0 0 7.7110 1.6030 -2.0606 C 0 0 0 0 0 0 8.6787 1.1711 -1.7840 H 0 0 0 0 0 0 7.7514 1.8529 -3.1264 H 0 0 0 0 0 0 6.9494 0.8284 -1.9314 H 0 0 0 0 0 0 6.0887 3.5088 -1.5844 C 0 0 0 0 0 0 6.0197 3.6177 -2.6742 H 0 0 0 0 0 0 6.0497 4.5185 -1.1551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 18 1 0 0 0 2 28 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 22 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 31 32 2 0 0 0 31 37 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 35 2 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 37 42 1 0 0 0 37 43 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 52 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M END > 30 > CIV7_1.1 > 0 > 0 > 0 > 0 > 0 > 6 > 0 > -1 > 378.467 > 4.372 > 647.494 > 355.625 > 100.290 > 191.579 > 0.000 > 1188.125 > 3.000 > 3.950 > 0.0160890 > 0.0105660 > 0.8378580 > 39.372 > 11.995 > 19.444 > 10.224 > 4.222 > -5.294 > -6.043 > -5.069 > 1108.783 > -0.751 > 553.126 > -2.117 > 8.104 > 0.511 > 6 > 0.660 > 3 > 100.000 > 0.000 > 0.000 > 66.592 > 4 > 0 > 0 > 20 > 0 > 20 > 4 > 28 > 0.014706 $$$$ CIV7_2 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.3146 0.7189 0.0833 C 0 0 0 0 0 0 0.2345 1.4890 0.5702 C 0 0 0 0 0 0 -1.0064 0.8851 0.8264 C 0 0 0 0 0 0 -1.8296 1.4853 1.2121 H 0 0 0 0 0 0 -1.2134 -0.4777 0.5981 C 0 0 0 0 0 0 -2.5378 -1.1079 0.9140 C 0 0 0 0 0 0 -3.3548 -0.3912 0.7795 H 0 0 0 0 0 0 -2.5456 -1.4628 1.9493 H 0 0 0 0 0 0 -2.7373 -1.9539 0.2478 H 0 0 0 0 0 0 -0.1533 -1.2550 0.1259 C 0 0 0 0 0 0 -0.3282 -2.3150 -0.0284 H 0 0 0 0 0 0 1.0936 -0.6744 -0.1391 C 0 0 0 0 0 0 2.1776 -1.3764 -0.6272 O 0 0 0 0 0 0 1.9940 -2.7630 -0.9003 C 0 0 0 0 0 0 1.2278 -2.9167 -1.6672 H 0 0 0 0 0 0 1.7624 -3.3172 0.0150 H 0 0 0 0 0 0 2.9389 -3.1511 -1.2928 H 0 0 0 0 0 0 2.5511 1.4002 -0.1429 C 0 0 0 0 0 0 3.6631 0.6776 -0.5431 O 0 0 0 0 0 0 3.3401 -0.2289 -0.7487 H 0 0 0 0 0 0 2.7308 2.7849 0.0620 C 0 0 0 0 0 0 3.9983 3.5150 -0.2284 C 0 0 0 0 0 0 1.6236 3.4912 0.5565 C 0 0 0 0 0 0 1.7001 4.5570 0.7667 H 0 0 0 0 0 0 0.4032 2.8590 0.8067 C 0 0 0 0 0 0 -0.4203 3.4587 1.1909 H 0 0 0 0 0 0 5.2794 3.0889 0.1973 C 0 0 0 0 0 0 5.4069 1.9079 0.8861 O 0 0 0 0 0 0 4.7803 1.2852 0.4522 H 0 0 0 0 0 0 6.4544 3.8397 -0.0295 C 0 0 0 0 0 0 6.3203 5.0944 -0.6561 C 0 0 0 0 0 0 5.0750 5.5120 -1.1370 C 0 0 0 0 0 0 4.9779 6.4621 -1.6577 H 0 0 0 0 0 0 3.9385 4.7305 -0.9326 C 0 0 0 0 0 0 2.9890 5.0979 -1.3182 H 0 0 0 0 0 0 7.8269 3.3620 0.4489 C 0 0 1 0 0 0 8.1970 1.9537 -0.0466 C 0 0 0 0 0 0 7.5748 1.1738 0.3987 H 0 0 0 0 0 0 9.2303 1.7013 0.2224 H 0 0 0 0 0 0 8.1027 1.8738 -1.1361 H 0 0 0 0 0 0 7.8134 3.3582 1.5464 H 0 0 0 0 0 0 8.9562 4.2247 0.0221 N 0 0 0 0 0 0 9.1672 4.0206 -0.9551 H 0 0 0 0 0 0 8.6301 5.6457 0.1541 C 0 0 1 0 0 0 9.8820 6.4732 -0.1298 C 0 0 0 0 0 0 10.6833 6.2250 0.5751 H 0 0 0 0 0 0 9.6680 7.5426 -0.0272 H 0 0 0 0 0 0 10.2599 6.3025 -1.1443 H 0 0 0 0 0 0 8.3112 5.8557 1.1838 H 0 0 0 0 0 0 7.5122 6.0004 -0.8334 C 0 0 0 0 0 0 7.8627 5.9126 -1.8700 H 0 0 0 0 0 0 7.2111 7.0429 -0.6702 H 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 1 0 0 0 18 21 2 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 27 2 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 30 31 2 0 0 0 30 36 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 34 2 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 36 41 1 0 0 0 36 42 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 44 45 1 0 0 0 44 49 1 0 0 0 44 50 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M END > 31 > CIV7_2.1 > 0 > 1 > 0 > 0 > 0 > 4 > 0 > 1 > 363.455 > 6.748 > 665.456 > 403.878 > 48.635 > 212.942 > 0.000 > 1182.557 > 3.000 > 3.750 > 0.0385090 > 0.0097610 > 0.8126950 > 40.637 > 11.733 > 19.831 > 10.305 > 4.103 > -4.764 > -4.829 > -6.304 > 854.266 > 0.230 > 461.626 > -3.344 > 8.263 > 0.801 > 6 > 0.747 > 3 > 100.000 > 0.000 > 0.000 > 48.135 > 4 > 0 > 0 > 20 > 0 > 20 > 3 > 27 > 0.002831 $$$$ CIV7_3 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.2069 3.6015 -1.0055 C 0 0 0 0 0 0 3.3035 3.0132 -1.1340 H 0 0 0 0 0 0 5.2727 3.1386 -0.2374 C 0 0 0 0 0 0 5.1490 1.9399 0.4097 O 0 0 0 0 0 0 4.2826 1.5505 0.2068 H 0 0 0 0 0 0 6.4528 3.8870 -0.0836 C 0 0 0 0 0 0 6.4944 5.1895 -0.6452 C 0 0 0 0 0 0 5.4221 5.6619 -1.4464 C 0 0 0 0 0 0 5.4380 6.9850 -2.1194 C 0 0 0 0 0 0 4.2915 4.8459 -1.6194 C 0 0 0 0 0 0 3.4572 5.1938 -2.2263 H 0 0 0 0 0 0 7.6265 3.3434 0.7324 C 0 0 1 0 0 0 8.1208 1.9698 0.2468 C 0 0 0 0 0 0 7.3834 1.1782 0.4005 H 0 0 0 0 0 0 9.0172 1.6579 0.7971 H 0 0 0 0 0 0 8.3695 1.9879 -0.8211 H 0 0 0 0 0 0 7.2908 3.2494 1.7733 H 0 0 0 0 0 0 8.8293 4.2039 0.7331 N 0 0 0 0 0 0 9.3325 4.0694 -0.1442 H 0 0 0 0 0 0 8.4743 5.6173 0.8625 C 0 0 1 0 0 0 9.7515 6.4381 1.0300 C 0 0 0 0 0 0 10.3036 6.1251 1.9233 H 0 0 0 0 0 0 9.5138 7.5015 1.1417 H 0 0 0 0 0 0 10.4181 6.3322 0.1666 H 0 0 0 0 0 0 7.8579 5.7629 1.7597 H 0 0 0 0 0 0 7.7065 6.0624 -0.3902 C 0 0 0 0 0 0 8.3533 6.0227 -1.2764 H 0 0 0 0 0 0 7.4023 7.1048 -0.2441 H 0 0 0 0 0 0 5.9905 7.1280 -3.4378 C 0 0 0 0 0 0 5.9508 8.3889 -4.0991 C 0 0 0 0 0 0 5.3481 9.4707 -3.4059 C 0 0 0 0 0 0 5.2946 10.7344 -3.9492 O 0 0 0 0 0 0 4.0231 10.9555 -4.5618 C 0 0 0 0 0 0 3.2377 11.0485 -3.8042 H 0 0 0 0 0 0 3.7695 10.1622 -5.2740 H 0 0 0 0 0 0 4.0766 11.9000 -5.1114 H 0 0 0 0 0 0 4.8422 9.3362 -2.1113 C 0 0 0 0 0 0 4.4216 10.2093 -1.6173 H 0 0 0 0 0 0 4.8699 8.1032 -1.4609 C 0 0 0 0 0 0 4.2774 8.0023 -0.0785 C 0 0 0 0 0 0 3.9586 8.9822 0.2936 H 0 0 0 0 0 0 5.0135 7.6148 0.6325 H 0 0 0 0 0 0 3.3961 7.3533 -0.0876 H 0 0 0 0 0 0 6.5831 6.0368 -4.1230 C 0 0 0 0 0 0 6.6352 5.0531 -3.6587 H 0 0 0 0 0 0 7.1256 6.1578 -5.4012 C 0 0 0 0 0 0 7.5720 5.2939 -5.8862 H 0 0 0 0 0 0 7.0900 7.3806 -6.0473 C 0 0 0 0 0 0 7.5123 7.4621 -7.0440 H 0 0 0 0 0 0 6.5094 8.4772 -5.4082 C 0 0 0 0 0 0 6.4778 9.6685 -6.0909 O 0 0 0 0 0 0 6.9247 9.5682 -6.9461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 10 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 29 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 37 38 1 0 0 0 37 39 2 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 44 45 1 0 0 0 44 46 2 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 M END > 32 > CIV7_3.1 > 0 > 1 > 0 > 0 > 0 > 4 > 0 > 0 > 363.455 > 3.545 > 626.401 > 341.366 > 82.068 > 202.967 > 0.000 > 1147.864 > 3.000 > 3.750 > 0.0109450 > 0.0103690 > 0.8463940 > 39.153 > 11.582 > 19.202 > 10.371 > 3.660 > -4.085 > -4.829 > -5.712 > 411.668 > -0.043 > 209.701 > -3.996 > 8.270 > 0.689 > 6 > 0.672 > 3 > 95.174 > 0.000 > 0.000 > 57.970 > 4 > 0 > 0 > 20 > 0 > 20 > 3 > 27 > 0.003019 $$$$ CIV7_4 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.4131 3.3444 -1.1597 C 0 0 0 0 0 0 3.2043 2.4965 -1.2782 C 0 0 0 0 0 0 5.3293 3.2072 -0.0946 C 0 0 0 0 0 0 5.1032 2.2895 0.9010 O 0 0 0 0 0 0 4.3448 1.7281 0.6678 H 0 0 0 0 0 0 6.4711 4.0239 0.0151 C 0 0 0 0 0 0 6.6323 5.0618 -0.9280 C 0 0 0 0 0 0 5.7424 5.1908 -2.0030 C 0 0 0 0 0 0 5.8876 5.9725 -2.7454 H 0 0 0 0 0 0 4.6502 4.3362 -2.1215 C 0 0 0 0 0 0 3.9655 4.4637 -2.9579 H 0 0 0 0 0 0 7.4666 3.8609 1.1627 C 0 0 1 0 0 0 8.0331 2.4361 1.2845 C 0 0 0 0 0 0 7.2766 1.7060 1.5823 H 0 0 0 0 0 0 8.8156 2.3890 2.0521 H 0 0 0 0 0 0 8.4683 2.0952 0.3374 H 0 0 0 0 0 0 6.9458 4.1156 2.0947 H 0 0 0 0 0 0 8.6554 4.7391 1.0652 N 0 0 0 0 0 0 9.3048 4.3372 0.3887 H 0 0 0 0 0 0 8.2992 6.0937 0.6387 C 0 0 1 0 0 0 9.5354 6.9862 0.7269 C 0 0 0 0 0 0 9.9175 7.0252 1.7531 H 0 0 0 0 0 0 9.2932 8.0103 0.4229 H 0 0 0 0 0 0 10.3430 6.6261 0.0794 H 0 0 0 0 0 0 7.5365 6.5029 1.3147 H 0 0 0 0 0 0 7.7676 6.0467 -0.7990 C 0 0 0 0 0 0 8.5599 5.7554 -1.5008 H 0 0 0 0 0 0 7.4217 7.0485 -1.0833 H 0 0 0 0 0 0 2.0179 2.9023 -0.6165 C 0 0 0 0 0 0 1.9671 4.1868 0.1877 C 0 0 0 0 0 0 0.6586 4.4680 0.6715 O 0 0 0 0 0 0 0.7126 5.3028 1.1674 H 0 0 0 0 0 0 2.2687 5.0334 -0.4369 H 0 0 0 0 0 0 2.6305 4.1068 1.0547 H 0 0 0 0 0 0 0.8970 2.0784 -0.6958 C 0 0 0 0 0 0 -0.0187 2.3489 -0.1739 H 0 0 0 0 0 0 0.9244 0.8939 -1.4360 C 0 0 0 0 0 0 -0.2304 0.1445 -1.4147 O 0 0 0 0 0 0 -1.1583 0.6408 -2.3808 C 0 0 0 0 0 0 -1.5756 1.6023 -2.0633 H 0 0 0 0 0 0 -1.9809 -0.0770 -2.4529 H 0 0 0 0 0 0 -0.7021 0.7340 -3.3729 H 0 0 0 0 0 0 2.0904 0.4376 -2.1068 C 0 0 0 0 0 0 3.2453 1.2670 -2.0216 C 0 0 0 0 0 0 2.1769 -0.7892 -2.8459 C 0 0 0 0 0 0 1.0385 -1.5578 -2.9193 O 0 0 0 0 0 0 1.1726 -2.9131 -3.3248 C 0 0 0 0 0 0 0.2146 -3.4106 -3.1454 H 0 0 0 0 0 0 1.9336 -3.4364 -2.7360 H 0 0 0 0 0 0 1.3838 -2.9800 -4.3967 H 0 0 0 0 0 0 3.3626 -1.1600 -3.4887 C 0 0 0 0 0 0 3.4395 -2.0701 -4.0741 H 0 0 0 0 0 0 4.4828 -0.3506 -3.4019 C 0 0 0 0 0 0 5.4050 -0.6394 -3.8996 H 0 0 0 0 0 0 4.4228 0.8370 -2.6794 C 0 0 0 0 0 0 5.3329 1.4339 -2.6433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 10 1 0 0 0 2 29 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 29 30 1 0 0 0 29 35 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 35 36 1 0 0 0 35 37 2 0 0 0 37 38 1 0 0 0 37 43 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 43 44 2 0 0 0 43 45 1 0 0 0 44 55 1 0 0 0 45 46 1 0 0 0 45 51 2 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 53 54 1 0 0 0 53 55 2 0 0 0 55 56 1 0 0 0 M END > 33 > CIV7_4.1 > 0 > 1 > 0 > 0 > 0 > 6 > 0 > 0 > 393.482 > 2.949 > 681.002 > 422.667 > 79.734 > 178.601 > 0.000 > 1244.998 > 3.000 > 5.450 > 0.0069850 > 0.0138610 > 0.8218560 > 41.524 > 12.289 > 20.716 > 11.554 > 3.609 > -4.253 > -4.828 > -5.992 > 433.194 > -0.187 > 221.578 > -3.846 > 8.344 > 0.793 > 6 > 0.566 > 3 > 95.268 > 0.000 > 0.000 > 64.610 > 5 > 0 > 0 > 20 > 0 > 20 > 3 > 29 > 0.00313 $$$$ CIV8_1 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.3193 0.5590 -0.9554 C 0 0 0 0 0 0 0.1722 0.8870 -1.6897 C 0 0 0 0 0 0 0.1899 1.7170 -2.3924 H 0 0 0 0 0 0 -1.0051 0.1582 -1.5270 C 0 0 0 0 0 0 -1.8795 0.4270 -2.1166 H 0 0 0 0 0 0 -1.0722 -0.9024 -0.6110 C 0 0 0 0 0 0 -2.3361 -1.6603 -0.4687 C 0 0 0 0 0 0 0.0812 -1.2131 0.1366 C 0 0 0 0 0 0 0.0710 -2.2237 1.0676 O 0 0 0 0 0 0 -0.8222 -2.6029 1.1226 H 0 0 0 0 0 0 1.2843 -0.5032 -0.0313 C 0 0 0 0 0 0 2.5299 -0.8886 0.7503 C 0 0 1 0 0 0 2.2380 -1.0240 1.7995 H 0 0 0 0 0 0 3.1263 -2.2146 0.2519 C 0 0 0 0 0 0 2.4277 -3.0461 0.3925 H 0 0 0 0 0 0 4.0382 -2.4673 0.8045 H 0 0 0 0 0 0 3.3729 -2.1815 -0.8149 H 0 0 0 0 0 0 3.5611 0.1685 0.7709 N 0 0 0 0 0 0 4.4200 -0.2067 1.1697 H 0 0 0 0 0 0 3.8208 0.7175 -0.5636 C 0 0 2 0 0 0 4.1243 -0.0848 -1.2474 H 0 0 0 0 0 0 4.9780 1.7132 -0.4824 C 0 0 0 0 0 0 5.8928 1.2239 -0.1297 H 0 0 0 0 0 0 4.7525 2.5401 0.2007 H 0 0 0 0 0 0 5.1889 2.1401 -1.4688 H 0 0 0 0 0 0 2.5601 1.4045 -1.1067 C 0 0 0 0 0 0 2.7143 1.6430 -2.1667 H 0 0 0 0 0 0 2.3848 2.3500 -0.5764 H 0 0 0 0 0 0 -3.3504 -1.2336 0.4548 C 0 0 0 0 0 0 -4.5527 -1.9844 0.6037 C 0 0 0 0 0 0 -4.6859 -3.1455 -0.2061 C 0 0 0 0 0 0 -5.7877 -3.9658 -0.1127 O 0 0 0 0 0 0 -6.7163 -3.6639 -1.1556 C 0 0 0 0 0 0 -7.6396 -4.2136 -0.9500 H 0 0 0 0 0 0 -6.3335 -3.9966 -2.1263 H 0 0 0 0 0 0 -6.9584 -2.5955 -1.1897 H 0 0 0 0 0 0 -3.6865 -3.5708 -1.0843 C 0 0 0 0 0 0 -3.8345 -4.4899 -1.6468 H 0 0 0 0 0 0 -2.5158 -2.8348 -1.2370 C 0 0 0 0 0 0 -1.4704 -3.3314 -2.2030 C 0 0 0 0 0 0 -1.8204 -4.2099 -2.7563 H 0 0 0 0 0 0 -0.5619 -3.6229 -1.6668 H 0 0 0 0 0 0 -1.2317 -2.5619 -2.9439 H 0 0 0 0 0 0 -5.5344 -1.5323 1.5491 C 0 0 0 0 0 0 -6.6826 -2.2814 1.6611 O 0 0 0 0 0 0 -7.5759 -1.9958 2.7284 C 0 0 0 0 0 0 -8.3580 -2.7612 2.7218 H 0 0 0 0 0 0 -8.0619 -1.0257 2.5833 H 0 0 0 0 0 0 -7.0701 -2.0473 3.6983 H 0 0 0 0 0 0 -5.3280 -0.3699 2.2995 C 0 0 0 0 0 0 -6.0636 0.0002 3.0059 H 0 0 0 0 0 0 -4.1576 0.3557 2.1498 C 0 0 0 0 0 0 -3.9968 1.2579 2.7343 H 0 0 0 0 0 0 -3.1890 -0.0720 1.2471 C 0 0 0 0 0 0 -2.2872 0.5340 1.1726 H 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 44 1 0 0 0 31 32 1 0 0 0 31 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 37 38 1 0 0 0 37 39 2 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 44 45 1 0 0 0 44 50 2 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 52 54 2 0 0 0 54 55 1 0 0 0 M END > 34 > CIV8_1.1 > 0 > 1 > 0 > 0 > 0 > 4 > 0 > 1 > 377.482 > 1.537 > 660.099 > 434.051 > 39.956 > 186.093 > 0.000 > 1229.396 > 2.000 > 3.750 > 0.0019220 > 0.0080340 > 0.8407820 > 42.255 > 11.683 > 18.483 > 8.586 > 4.660 > -4.892 > -5.239 > -5.722 > 1032.521 > 0.344 > 566.569 > -3.279 > 8.306 > 0.742 > 6 > 0.993 > 3 > 100.000 > 0.000 > 0.000 > 44.663 > 4 > 0 > 0 > 20 > 0 > 20 > 3 > 28 > 0.002548 $$$$ CIV8_2 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.3861 0.5006 -0.9988 C 0 0 0 0 0 0 0.3377 0.8428 -1.8627 C 0 0 0 0 0 0 0.4606 1.6503 -2.5810 H 0 0 0 0 0 0 -0.8786 0.1652 -1.8025 C 0 0 0 0 0 0 -1.6783 0.4526 -2.4828 H 0 0 0 0 0 0 -1.0809 -0.8631 -0.8701 C 0 0 0 0 0 0 -2.3961 -1.5383 -0.8105 C 0 0 0 0 0 0 -0.0207 -1.2027 -0.0068 C 0 0 0 0 0 0 -0.1621 -2.1936 0.9341 O 0 0 0 0 0 0 -1.0388 -2.6038 0.8467 H 0 0 0 0 0 0 1.2149 -0.5334 -0.0579 C 0 0 0 0 0 0 2.3492 -0.9242 0.8747 C 0 0 1 0 0 0 1.9312 -1.0314 1.8837 H 0 0 0 0 0 0 2.9737 -2.2711 0.4787 C 0 0 0 0 0 0 2.2466 -3.0864 0.5549 H 0 0 0 0 0 0 3.8096 -2.5258 1.1401 H 0 0 0 0 0 0 3.3436 -2.2686 -0.5523 H 0 0 0 0 0 0 3.3864 0.1191 0.9989 N 0 0 0 0 0 0 4.1787 -0.2552 1.5180 H 0 0 0 0 0 0 3.8269 0.6193 -0.3071 C 0 0 2 0 0 0 4.2005 -0.2096 -0.9207 H 0 0 0 0 0 0 4.9840 1.5983 -0.1076 C 0 0 0 0 0 0 5.8359 1.1061 0.3749 H 0 0 0 0 0 0 4.6895 2.4507 0.5152 H 0 0 0 0 0 0 5.3285 1.9892 -1.0712 H 0 0 0 0 0 0 2.6613 1.3075 -1.0314 C 0 0 0 0 0 0 2.9505 1.4936 -2.0734 H 0 0 0 0 0 0 2.4495 2.2801 -0.5674 H 0 0 0 0 0 0 -3.3965 -1.0161 0.0491 C 0 0 0 0 0 0 -3.1531 0.2375 0.8674 C 0 0 0 0 0 0 -4.1776 0.4614 1.8301 O 0 0 0 0 0 0 -3.9502 1.2834 2.2981 H 0 0 0 0 0 0 -3.1189 1.1069 0.2027 H 0 0 0 0 0 0 -2.2131 0.1556 1.4210 H 0 0 0 0 0 0 -4.6337 -1.6575 0.0989 C 0 0 0 0 0 0 -5.4293 -1.2612 0.7263 H 0 0 0 0 0 0 -4.8770 -2.8113 -0.6503 C 0 0 0 0 0 0 -6.1408 -3.3459 -0.5504 O 0 0 0 0 0 0 -6.2299 -4.1946 0.5945 C 0 0 0 0 0 0 -6.2070 -3.6069 1.5184 H 0 0 0 0 0 0 -5.4346 -4.9485 0.6053 H 0 0 0 0 0 0 -7.1904 -4.7166 0.5499 H 0 0 0 0 0 0 -3.9095 -3.3623 -1.5295 C 0 0 0 0 0 0 -2.6481 -2.7099 -1.6027 C 0 0 0 0 0 0 -4.1137 -4.5185 -2.3386 C 0 0 0 0 0 0 -5.3124 -5.1862 -2.2946 O 0 0 0 0 0 0 -5.3113 -5.9007 -2.9511 H 0 0 0 0 0 0 -3.1260 -5.0207 -3.1870 C 0 0 0 0 0 0 -3.2961 -5.9035 -3.7958 H 0 0 0 0 0 0 -1.8993 -4.3847 -3.2518 C 0 0 0 0 0 0 -1.1191 -4.7642 -3.9064 H 0 0 0 0 0 0 -1.6676 -3.2522 -2.4729 C 0 0 0 0 0 0 -0.6859 -2.7891 -2.5625 H 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 29 30 1 0 0 0 29 35 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 35 36 1 0 0 0 35 37 2 0 0 0 37 38 1 0 0 0 37 43 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 43 44 2 0 0 0 43 45 1 0 0 0 44 52 1 0 0 0 45 46 1 0 0 0 45 48 2 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 50 51 1 0 0 0 50 52 2 0 0 0 52 53 1 0 0 0 M END > 35 > CIV8_2.1 > 0 > 1 > 0 > 0 > 0 > 6 > 0 > 0 > 379.455 > 2.837 > 640.608 > 322.341 > 122.798 > 195.470 > 0.000 > 1187.338 > 4.000 > 5.450 > 0.0067770 > 0.0170150 > 0.8464910 > 39.377 > 12.407 > 21.733 > 13.329 > 2.794 > -3.401 > -4.440 > -5.674 > 169.165 > -0.542 > 80.191 > -4.581 > 8.339 > 0.783 > 6 > 0.351 > 3 > 83.189 > 0.000 > 0.000 > 79.587 > 5 > 0 > 0 > 20 > 0 > 20 > 3 > 28 > 0.003956 $$$$ CIV8_3 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 1.0625 1.0773 -0.3240 C 0 0 0 0 0 0 -0.1696 1.8227 -0.3251 C 0 0 0 0 0 0 -1.4227 1.1357 -0.3469 C 0 0 0 0 0 0 -1.3968 -0.2761 -0.4650 C 0 0 0 0 0 0 -2.5500 -1.0202 -0.5420 O 0 0 0 0 0 0 -2.8661 -1.5707 0.7376 C 0 0 0 0 0 0 -2.1461 -2.3480 1.0153 H 0 0 0 0 0 0 -3.8547 -2.0341 0.6675 H 0 0 0 0 0 0 -2.9074 -0.7982 1.5138 H 0 0 0 0 0 0 -0.2092 -0.9731 -0.6548 C 0 0 0 0 0 0 -0.2456 -2.0423 -0.8552 H 0 0 0 0 0 0 1.0045 -0.2959 -0.6042 C 0 0 0 0 0 0 -0.2180 3.2412 -0.3644 C 0 0 0 0 0 0 0.6906 3.8266 -0.4839 H 0 0 0 0 0 0 -1.4088 3.9667 -0.3166 C 0 0 0 0 0 0 -1.3864 5.0532 -0.3408 H 0 0 0 0 0 0 -2.6148 3.2970 -0.2502 C 0 0 0 0 0 0 -3.5352 3.8701 -0.2030 H 0 0 0 0 0 0 -2.6225 1.9036 -0.2777 C 0 0 0 0 0 0 -3.8433 1.2756 -0.2431 O 0 0 0 0 0 0 -4.5522 1.9365 -0.2838 H 0 0 0 0 0 0 2.2166 -1.0536 -0.9372 C 0 0 0 0 0 0 3.3628 -0.3029 -1.1524 O 0 0 0 0 0 0 3.5375 0.9370 -0.5046 C 0 0 0 0 0 0 2.4084 1.6291 -0.0420 C 0 0 0 0 0 0 4.8636 1.3863 -0.3220 C 0 0 0 0 0 0 5.0450 2.6103 0.3419 C 0 0 0 0 0 0 3.9499 3.2556 0.9236 C 0 0 0 0 0 0 4.0957 4.1611 1.5089 H 0 0 0 0 0 0 2.6574 2.7513 0.7581 C 0 0 0 0 0 0 1.8537 3.2616 1.2825 H 0 0 0 0 0 0 6.0650 0.6121 -0.8583 C 0 0 2 0 0 0 5.9491 0.5408 -1.9476 H 0 0 0 0 0 0 6.1833 -0.7979 -0.2612 C 0 0 0 0 0 0 7.0869 -1.3048 -0.6217 H 0 0 0 0 0 0 5.3453 -1.4437 -0.5334 H 0 0 0 0 0 0 6.2301 -0.7648 0.8341 H 0 0 0 0 0 0 7.3754 1.2386 -0.5851 N 0 0 0 0 0 0 8.0660 0.8679 -1.2365 H 0 0 0 0 0 0 7.3394 2.6976 -0.6485 C 0 0 2 0 0 0 6.9663 3.0172 -1.6309 H 0 0 0 0 0 0 8.7534 3.2488 -0.4743 C 0 0 0 0 0 0 9.4150 2.8919 -1.2715 H 0 0 0 0 0 0 9.1888 2.9488 0.4856 H 0 0 0 0 0 0 8.7476 4.3434 -0.5129 H 0 0 0 0 0 0 6.4204 3.2120 0.4667 C 0 0 0 0 0 0 6.3520 4.3049 0.3984 H 0 0 0 0 0 0 6.8242 2.9631 1.4567 H 0 0 0 0 0 0 2.1990 -2.2670 -1.1094 O 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 49 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 46 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M END > 36 > CIV8_3.1 > 0 > 1 > 0 > 0 > 0 > 2 > 1 > 1 > 375.423 > 7.096 > 622.139 > 304.362 > 97.966 > 219.812 > 0.000 > 1126.441 > 2.000 > 5.500 > 0.0447010 > 0.0125020 > 0.8415560 > 39.741 > 11.381 > 19.510 > 11.283 > 2.973 > -4.028 > -4.667 > -5.870 > 290.932 > -0.081 > 144.096 > -4.421 > 8.432 > 1.337 > 4 > 0.505 > 3 > 88.448 > 0.000 > 0.000 > 74.281 > 5 > 0 > 0 > 22 > 0 > 22 > 3 > 28 > 0.001333 $$$$ CIV8_4 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.3273 -0.4337 -1.2729 O 0 0 0 0 0 0 2.5631 -1.3752 -0.5185 C 0 0 0 0 0 0 2.9972 -2.3659 -0.6862 H 0 0 0 0 0 0 1.5346 -1.4124 -0.8852 H 0 0 0 0 0 0 2.5888 -1.1778 0.5586 H 0 0 0 0 0 0 3.4343 0.8007 -0.6702 C 0 0 0 0 0 0 2.3038 1.6375 -0.4896 C 0 0 0 0 0 0 0.9233 1.2457 -0.8676 C 0 0 0 0 0 0 4.7430 1.2654 -0.3931 C 0 0 0 0 0 0 4.9007 2.5984 0.0458 C 0 0 0 0 0 0 3.7844 3.4072 0.2827 C 0 0 0 0 0 0 3.9083 4.4260 0.6423 H 0 0 0 0 0 0 2.5053 2.9332 0.0144 C 0 0 0 0 0 0 1.6570 3.5989 0.1643 H 0 0 0 0 0 0 5.9769 0.3968 -0.6464 C 0 0 2 0 0 0 5.9962 0.1587 -1.7179 H 0 0 0 0 0 0 5.9796 -0.9034 0.1684 C 0 0 0 0 0 0 6.9244 -1.4478 0.0468 H 0 0 0 0 0 0 5.1985 -1.5948 -0.1493 H 0 0 0 0 0 0 5.8387 -0.7075 1.2380 H 0 0 0 0 0 0 7.2681 1.0343 -0.3086 N 0 0 0 0 0 0 8.0174 0.5404 -0.7914 H 0 0 0 0 0 0 7.3034 2.4573 -0.6309 C 0 0 2 0 0 0 7.0678 2.6052 -1.6935 H 0 0 0 0 0 0 8.7074 3.0017 -0.3743 C 0 0 0 0 0 0 9.4463 2.4952 -1.0052 H 0 0 0 0 0 0 9.0080 2.8686 0.6712 H 0 0 0 0 0 0 8.7534 4.0719 -0.6031 H 0 0 0 0 0 0 6.2785 3.1759 0.2517 C 0 0 0 0 0 0 6.2754 4.2431 -0.0034 H 0 0 0 0 0 0 6.5395 3.0888 1.3145 H 0 0 0 0 0 0 -0.0027 0.9005 0.1494 C 0 0 0 0 0 0 0.3453 0.9521 1.6155 C 0 0 0 0 0 0 -2.0304 0.2877 0.5603 H 0 0 0 0 0 0 -0.3862 0.4008 2.2167 H 0 0 0 0 0 0 0.3537 1.9895 1.9641 H 0 0 0 0 0 0 -1.2993 0.5339 -0.2064 C 0 0 0 0 0 0 -1.6801 0.4748 -1.5477 C 0 0 0 0 0 0 -2.9874 0.1193 -1.7882 O 0 0 0 0 0 0 -3.1094 -1.3029 -1.8359 C 0 0 0 0 0 0 -2.9771 -1.7382 -0.8395 H 0 0 0 0 0 0 -2.4001 -1.7504 -2.5412 H 0 0 0 0 0 0 -4.1215 -1.5404 -2.1768 H 0 0 0 0 0 0 -0.8033 0.8406 -2.6014 C 0 0 0 0 0 0 0.5176 1.2346 -2.2477 C 0 0 0 0 0 0 1.3184 0.4928 1.8121 H 0 0 0 0 0 0 1.3954 1.6191 -3.2946 C 0 0 0 0 0 0 2.4130 1.9381 -3.0755 H 0 0 0 0 0 0 1.0169 1.6141 -4.6363 C 0 0 0 0 0 0 1.7270 1.9145 -5.4020 H 0 0 0 0 0 0 -0.2633 1.2244 -4.9840 C 0 0 0 0 0 0 -0.5478 1.2195 -6.0318 H 0 0 0 0 0 0 -1.1578 0.8449 -3.9823 C 0 0 0 0 0 0 -2.4180 0.4616 -4.3688 O 0 0 0 0 0 0 -2.5196 0.5984 -5.3236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 32 2 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 32 33 1 0 0 0 32 37 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 33 46 1 0 0 0 34 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 38 44 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 44 45 2 0 0 0 44 53 1 0 0 0 45 47 1 0 0 0 47 48 1 0 0 0 47 49 2 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 51 52 1 0 0 0 51 53 2 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 M END > 37 > CIV8_4.1 > 0 > 1 > 0 > 0 > 0 > 4 > 0 > 1 > 377.482 > 2.331 > 639.130 > 401.071 > 45.257 > 192.803 > 0.000 > 1191.206 > 2.000 > 3.750 > 0.0045600 > 0.0082980 > 0.8502890 > 40.791 > 11.425 > 18.065 > 8.617 > 4.394 > -4.521 > -5.239 > -5.600 > 919.661 > 0.304 > 499.938 > -3.353 > 8.191 > 0.658 > 6 > 0.893 > 3 > 100.000 > 0.000 > 0.000 > 45.598 > 4 > 0 > 0 > 20 > 0 > 20 > 3 > 28 > 0.005049 $$$$ CIV8_5 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.3049 -0.4808 -1.0791 O 0 0 0 0 0 0 2.3742 -0.6534 -1.2982 H 0 0 0 0 0 0 3.4518 0.8315 -0.7013 C 0 0 0 0 0 0 2.3421 1.7026 -0.6849 C 0 0 0 0 0 0 0.9694 1.2444 -0.9961 C 0 0 0 0 0 0 4.7470 1.2730 -0.3716 C 0 0 0 0 0 0 4.9353 2.6486 -0.1261 C 0 0 0 0 0 0 3.8398 3.5212 -0.0971 C 0 0 0 0 0 0 3.9837 4.5765 0.1227 H 0 0 0 0 0 0 2.5567 3.0504 -0.3626 C 0 0 0 0 0 0 1.7208 3.7468 -0.3371 H 0 0 0 0 0 0 5.9337 0.3137 -0.3484 C 0 0 2 0 0 0 6.0530 -0.0888 -1.3628 H 0 0 0 0 0 0 5.7430 -0.8439 0.6432 C 0 0 0 0 0 0 6.6289 -1.4903 0.6701 H 0 0 0 0 0 0 4.9015 -1.4900 0.3804 H 0 0 0 0 0 0 5.5657 -0.4730 1.6601 H 0 0 0 0 0 0 7.2173 0.9333 0.0451 N 0 0 0 0 0 0 7.9814 0.3281 -0.2515 H 0 0 0 0 0 0 7.3849 2.2776 -0.5024 C 0 0 2 0 0 0 7.2781 2.2499 -1.5952 H 0 0 0 0 0 0 8.7867 2.7886 -0.1749 C 0 0 0 0 0 0 9.5533 2.1450 -0.6204 H 0 0 0 0 0 0 8.9619 2.8237 0.9064 H 0 0 0 0 0 0 8.9305 3.7995 -0.5713 H 0 0 0 0 0 0 6.3208 3.1927 0.1159 C 0 0 0 0 0 0 6.4077 4.1918 -0.3292 H 0 0 0 0 0 0 6.4708 3.2954 1.1986 H 0 0 0 0 0 0 0.1643 0.7320 0.0496 C 0 0 0 0 0 0 0.6519 0.6592 1.4743 C 0 0 0 0 0 0 -1.7597 -0.1048 0.5502 H 0 0 0 0 0 0 -0.1176 0.2564 2.1420 H 0 0 0 0 0 0 0.9101 1.6565 1.8439 H 0 0 0 0 0 0 -1.1203 0.2794 -0.2413 C 0 0 0 0 0 0 -1.6081 0.3147 -1.5488 C 0 0 0 0 0 0 -2.9004 -0.1238 -1.7234 O 0 0 0 0 0 0 -2.9224 -1.5411 -1.8980 C 0 0 0 0 0 0 -2.6764 -2.0523 -0.9611 H 0 0 0 0 0 0 -2.2435 -1.8648 -2.6949 H 0 0 0 0 0 0 -3.9394 -1.8273 -2.1823 H 0 0 0 0 0 0 -0.8504 0.8420 -2.6270 C 0 0 0 0 0 0 0.4631 1.3064 -2.3382 C 0 0 0 0 0 0 1.5228 0.0003 1.5484 H 0 0 0 0 0 0 1.2377 1.8217 -3.4089 C 0 0 0 0 0 0 2.2505 2.1841 -3.2382 H 0 0 0 0 0 0 0.7562 1.8970 -4.7149 C 0 0 0 0 0 0 1.3842 2.3024 -5.5039 H 0 0 0 0 0 0 -0.5235 1.4553 -4.9996 C 0 0 0 0 0 0 -0.8889 1.5174 -6.0203 H 0 0 0 0 0 0 -1.3123 0.9350 -3.9723 C 0 0 0 0 0 0 -2.5719 0.4970 -4.2972 O 0 0 0 0 0 0 -2.7550 0.6986 -5.2281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 2 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 29 2 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 30 43 1 0 0 0 31 34 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 41 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 41 42 2 0 0 0 41 50 1 0 0 0 42 44 1 0 0 0 44 45 1 0 0 0 44 46 2 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 M END > 38 > CIV8_5.1 > 0 > 1 > 0 > 0 > 0 > 4 > 0 > 1 > 363.455 > 2.425 > 634.868 > 363.086 > 67.759 > 204.023 > 0.000 > 1161.287 > 3.000 > 3.750 > 0.0050630 > 0.0102310 > 0.8416050 > 39.701 > 11.608 > 19.231 > 10.301 > 3.842 > -4.232 > -4.829 > -5.794 > 562.658 > 0.083 > 293.950 > -3.728 > 8.366 > 0.794 > 6 > 0.705 > 3 > 100.000 > 0.000 > 0.000 > 56.852 > 4 > 0 > 0 > 20 > 0 > 20 > 3 > 27 > 0.003988 $$$$ CIV_1 3D Structure written by MMmdl. 103110 0 0 1 0 999 V2000 1.0519 0.5726 -1.5719 C 0 0 0 0 0 0 1.9195 1.1047 -1.1797 H 0 0 0 0 0 0 -0.2008 1.2101 -1.5418 C 0 0 0 0 0 0 -0.2491 2.5788 -0.9758 C 0 0 0 0 0 0 -1.3530 0.5323 -2.0322 C 0 0 0 0 0 0 -1.2278 -0.7842 -2.5553 C 0 0 0 0 0 0 0.0761 -1.3663 -2.5884 C 0 0 0 0 0 0 0.2180 -2.6195 -3.1475 O 0 0 0 0 0 0 1.1335 -2.7177 -3.4569 H 0 0 0 0 0 0 1.2205 -0.7157 -2.0830 C 0 0 0 0 0 0 2.5533 -1.3538 -2.0213 C 0 0 0 0 0 0 -2.6354 1.1392 -2.0121 C 0 0 0 0 0 0 -2.7491 2.1457 -1.6112 H 0 0 0 0 0 0 -3.7816 0.5076 -2.5057 C 0 0 0 0 0 0 -5.1138 1.1918 -2.4511 C 0 0 0 0 0 0 -5.7748 0.8283 -3.2450 H 0 0 0 0 0 0 -5.0034 2.2722 -2.5919 H 0 0 0 0 0 0 -5.5902 1.0066 -1.4834 H 0 0 0 0 0 0 -3.6659 -0.7855 -2.9956 C 0 0 0 0 0 0 -4.5390 -1.3111 -3.3738 H 0 0 0 0 0 0 -2.4210 -1.4241 -3.0042 C 0 0 0 0 0 0 -2.4065 -2.7026 -3.5182 O 0 0 0 0 0 0 -2.7213 -3.6422 -2.4887 C 0 0 0 0 0 0 -2.5684 -4.6464 -2.8953 H 0 0 0 0 0 0 -3.7712 -3.5553 -2.1888 H 0 0 0 0 0 0 -2.0672 -3.5269 -1.6171 H 0 0 0 0 0 0 2.7045 -2.5644 -1.3458 C 0 0 0 0 0 0 1.8533 -3.0327 -0.8534 H 0 0 0 0 0 0 3.9421 -3.2033 -1.2909 C 0 0 0 0 0 0 3.9794 -4.1491 -0.7534 H 0 0 0 0 0 0 5.1060 -2.6615 -1.8837 C 0 0 0 0 0 0 4.9977 -1.4108 -2.5455 C 0 0 0 0 0 0 3.7067 -0.7944 -2.6041 C 0 0 0 0 0 0 3.5426 0.4031 -3.2718 O 0 0 0 0 0 0 4.4261 0.6619 -3.6063 H 0 0 0 0 0 0 6.3638 -3.3422 -1.8327 C 0 0 0 0 0 0 6.4688 -4.6864 -1.2080 C 0 0 0 0 0 0 7.5134 -2.7458 -2.4001 C 0 0 0 0 0 0 8.8652 -3.4113 -2.3378 C 0 0 0 0 0 0 9.1746 -3.5527 -1.2975 H 0 0 0 0 0 0 9.6361 -2.8035 -2.8241 H 0 0 0 0 0 0 8.8458 -4.3774 -2.8510 H 0 0 0 0 0 0 6.2580 -5.8731 -1.9663 C 0 0 0 0 0 0 6.3722 -7.1484 -1.3556 C 0 0 0 0 0 0 7.4050 -1.5036 -3.0319 C 0 0 0 0 0 0 8.3041 -1.0662 -3.4547 H 0 0 0 0 0 0 6.1753 -0.8461 -3.1174 C 0 0 0 0 0 0 6.0120 0.3769 -3.7383 O 0 0 0 0 0 0 7.1477 0.9521 -4.3774 C 0 0 0 0 0 0 6.8273 1.8906 -4.8401 H 0 0 0 0 0 0 7.5258 0.3023 -5.1734 H 0 0 0 0 0 0 7.9295 1.1922 -3.6495 H 0 0 0 0 0 0 6.6983 -7.2036 0.0113 C 0 0 0 0 0 0 6.8771 -6.0483 0.7683 C 0 0 0 0 0 0 7.1103 -6.1422 1.8244 H 0 0 0 0 0 0 6.7604 -4.8041 0.1620 C 0 0 0 0 0 0 6.9271 -3.6673 0.9098 O 0 0 0 0 0 0 7.1280 -3.9187 1.8258 H 0 0 0 0 0 0 6.8563 -8.3723 0.7051 O 0 0 0 0 0 0 7.0581 -9.1018 0.0993 H 0 0 0 0 0 0 -0.2013 3.6991 -1.8283 C 0 0 0 0 0 0 -0.1402 3.5015 -3.1835 O 0 0 0 0 0 0 -0.0389 4.3578 -3.6288 H 0 0 0 0 0 0 -0.2076 4.9973 -1.3254 C 0 0 0 0 0 0 -0.1752 5.8586 -1.9855 H 0 0 0 0 0 0 -0.2494 5.2002 0.0513 C 0 0 0 0 0 0 -0.2435 6.2192 0.4334 H 0 0 0 0 0 0 -0.2901 4.1127 0.9393 C 0 0 0 0 0 0 -0.3028 2.7958 0.4262 C 0 0 0 0 0 0 -0.3271 4.3816 2.4345 C 0 0 1 0 0 0 -1.6845 4.9420 2.8762 C 0 0 0 0 0 0 -1.7099 5.0969 3.9607 H 0 0 0 0 0 0 -2.5163 4.2829 2.6052 H 0 0 0 0 0 0 -1.8779 5.9129 2.4059 H 0 0 0 0 0 0 0.4260 5.1514 2.6497 H 0 0 0 0 0 0 0.0522 3.2161 3.2499 N 0 0 0 0 0 0 1.0526 3.0544 3.1247 H 0 0 0 0 0 0 -0.6737 2.0111 2.8303 C 0 0 2 0 0 0 -1.7547 2.1849 2.8920 H 0 0 0 0 0 0 -0.3423 0.8735 3.7960 C 0 0 0 0 0 0 -0.6319 1.1331 4.8204 H 0 0 0 0 0 0 0.7286 0.6406 3.7966 H 0 0 0 0 0 0 -0.8839 -0.0372 3.5180 H 0 0 0 0 0 0 -0.2971 1.6247 1.3914 C 0 0 0 0 0 0 -1.0028 0.8568 1.0526 H 0 0 0 0 0 0 0.7105 1.1886 1.3785 H 0 0 0 0 0 0 6.0901 -8.4112 -2.1582 C 0 0 1 0 0 0 4.7650 -9.0635 -1.7345 C 0 0 0 0 0 0 4.7906 -9.3735 -0.6845 H 0 0 0 0 0 0 4.5616 -9.9621 -2.3280 H 0 0 0 0 0 0 3.9149 -8.3818 -1.8469 H 0 0 0 0 0 0 6.8961 -9.1241 -1.9471 H 0 0 0 0 0 0 6.1401 -8.2244 -3.6166 N 0 0 0 0 0 0 5.7915 -9.0615 -4.0816 H 0 0 0 0 0 0 5.3644 -7.0605 -4.0449 C 0 0 2 0 0 0 4.3232 -7.1553 -3.7127 H 0 0 0 0 0 0 5.3543 -6.9944 -5.5724 C 0 0 0 0 0 0 4.8894 -7.8892 -6.0010 H 0 0 0 0 0 0 6.3682 -6.9123 -5.9804 H 0 0 0 0 0 0 4.7823 -6.1259 -5.9167 H 0 0 0 0 0 0 5.9778 -5.7855 -3.4570 C 0 0 0 0 0 0 5.2855 -4.9625 -3.6669 H 0 0 0 0 0 0 6.9269 -5.5601 -3.9607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 10 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 61 2 0 0 0 4 69 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 10 2 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 27 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 2 0 0 0 31 32 1 0 0 0 31 36 1 0 0 0 32 33 2 0 0 0 32 47 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 37 43 2 0 0 0 37 56 1 0 0 0 38 39 1 0 0 0 38 45 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 43 44 1 0 0 0 43101 1 0 0 0 44 53 2 0 0 0 44 87 1 0 0 0 45 46 1 0 0 0 45 47 2 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 53 54 1 0 0 0 53 59 1 0 0 0 54 55 1 0 0 0 54 56 2 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 61 62 1 0 0 0 61 64 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 64 66 2 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 68 69 2 0 0 0 68 70 1 0 0 0 69 84 1 0 0 0 70 71 1 0 0 0 70 75 1 0 0 0 70 76 1 0 0 0 71 72 1 0 0 0 71 73 1 0 0 0 71 74 1 0 0 0 76 77 1 0 0 0 76 78 1 0 0 0 78 79 1 0 0 0 78 80 1 0 0 0 78 84 1 0 0 0 80 81 1 0 0 0 80 82 1 0 0 0 80 83 1 0 0 0 84 85 1 0 0 0 84 86 1 0 0 0 87 88 1 0 0 0 87 92 1 0 0 0 87 93 1 0 0 0 88 89 1 0 0 0 88 90 1 0 0 0 88 91 1 0 0 0 93 94 1 0 0 0 93 95 1 0 0 0 95 96 1 0 0 0 95 97 1 0 0 0 95101 1 0 0 0 97 98 1 0 0 0 97 99 1 0 0 0 97100 1 0 0 0 101102 1 0 0 0 101103 1 0 0 0 M END > 39 > CIV_1.1 > 12 > 2 > 0 > 0 > 0 > 10 > 0 > -2 > 740.894 > 6.288 > 1120.760 > 695.829 > 191.227 > 233.704 > 0.000 > 2196.199 > 7.000 > 8.250 > 0.0180020 > 0.0194760 > 0.7290660 > 77.549 > 23.680 > 41.186 > 21.480 > 6.266 > -8.204 > -10.173 > -8.483 > 9.469 > -1.641 > 3.933 > -7.386 > 7.836 > 0.638 > 14 > 1.913 > 1 > 42.233 > 0.000 > 0.000 > 136.391 > 9 > 3 > 3 > 40 > 0 > 40 > 6 > 55 > 0 $$$$ CIV_2 3D Structure written by MMmdl. 102109 0 0 1 0 999 V2000 0.7571 0.4598 -1.5543 C 0 0 0 0 0 0 1.5874 1.0268 -1.1309 H 0 0 0 0 0 0 -0.5252 1.0345 -1.5566 C 0 0 0 0 0 0 -0.6561 2.3924 -0.9879 C 0 0 0 0 0 0 -1.6279 0.3093 -2.0914 C 0 0 0 0 0 0 -1.4241 -0.9945 -2.6216 C 0 0 0 0 0 0 -0.0921 -1.5101 -2.6276 C 0 0 0 0 0 0 0.1263 -2.7464 -3.1986 O 0 0 0 0 0 0 1.0496 -2.7940 -3.4975 H 0 0 0 0 0 0 1.0046 -0.8052 -2.0908 C 0 0 0 0 0 0 2.3747 -1.3557 -2.0491 C 0 0 0 0 0 0 -2.9346 0.8622 -2.1227 C 0 0 0 0 0 0 -3.1077 1.8633 -1.7288 H 0 0 0 0 0 0 -4.0327 0.1832 -2.6606 C 0 0 0 0 0 0 -5.3949 0.8084 -2.6548 C 0 0 0 0 0 0 -6.0087 0.4199 -3.4745 H 0 0 0 0 0 0 -5.3268 1.8934 -2.7880 H 0 0 0 0 0 0 -5.8993 0.5983 -1.7066 H 0 0 0 0 0 0 -3.8423 -1.1015 -3.1493 C 0 0 0 0 0 0 -4.6764 -1.6617 -3.5644 H 0 0 0 0 0 0 -2.5707 -1.6843 -3.1158 C 0 0 0 0 0 0 -2.4787 -2.9525 -3.6461 O 0 0 0 0 0 0 -2.7756 -3.9251 -2.6428 C 0 0 0 0 0 0 -2.5710 -4.9136 -3.0647 H 0 0 0 0 0 0 -3.8344 -3.8883 -2.3647 H 0 0 0 0 0 0 -2.1462 -3.7989 -1.7546 H 0 0 0 0 0 0 2.6250 -2.5344 -1.3482 C 0 0 0 0 0 0 1.8226 -3.0378 -0.8103 H 0 0 0 0 0 0 3.9012 -3.0957 -1.3303 C 0 0 0 0 0 0 4.0193 -4.0226 -0.7705 H 0 0 0 0 0 0 5.0008 -2.5120 -2.0034 C 0 0 0 0 0 0 4.7875 -1.2917 -2.6975 C 0 0 0 0 0 0 3.4645 -0.7451 -2.6991 C 0 0 0 0 0 0 3.1994 0.4289 -3.3776 O 0 0 0 0 0 0 4.0467 0.7220 -3.7731 H 0 0 0 0 0 0 6.2953 -3.1243 -2.0054 C 0 0 0 0 0 0 6.5153 -4.4246 -1.3270 C 0 0 0 0 0 0 7.3727 -2.4956 -2.6703 C 0 0 0 0 0 0 8.7569 -3.0950 -2.6830 C 0 0 0 0 0 0 9.1639 -3.1372 -1.6678 H 0 0 0 0 0 0 9.4489 -2.4977 -3.2867 H 0 0 0 0 0 0 8.7401 -4.0998 -3.1160 H 0 0 0 0 0 0 6.2733 -5.6677 -1.9727 C 0 0 0 0 0 0 6.4937 -6.8888 -1.2849 C 0 0 0 0 0 0 7.1613 -1.2827 -3.3326 C 0 0 0 0 0 0 8.0099 -0.8172 -3.8253 H 0 0 0 0 0 0 5.8962 -0.6906 -3.3623 C 0 0 0 0 0 0 5.6331 0.4981 -4.0152 O 0 0 0 0 0 0 6.6676 1.0451 -4.8287 C 0 0 0 0 0 0 6.2606 1.9274 -5.3321 H 0 0 0 0 0 0 6.9818 0.3372 -5.6028 H 0 0 0 0 0 0 7.5140 1.3741 -4.2174 H 0 0 0 0 0 0 6.9615 -6.8299 0.0401 C 0 0 0 0 0 0 7.1818 -5.6138 0.6811 C 0 0 0 0 0 0 7.5332 -5.5981 1.7092 H 0 0 0 0 0 0 6.9599 -4.4206 0.0045 C 0 0 0 0 0 0 7.1405 -3.4787 0.5188 H 0 0 0 0 0 0 7.2288 -7.9361 0.7992 O 0 0 0 0 0 0 7.3902 -8.7046 0.2311 H 0 0 0 0 0 0 -0.3612 3.5601 -1.7392 C 0 0 0 0 0 0 -0.4194 4.8398 -1.1321 C 0 0 0 0 0 0 -0.8998 4.9206 0.1862 C 0 0 0 0 0 0 -1.0989 6.1496 0.7517 O 0 0 0 0 0 0 -1.4416 6.0357 1.6532 H 0 0 0 0 0 0 -1.2122 3.7813 0.9259 C 0 0 0 0 0 0 -1.5680 3.8507 1.9496 H 0 0 0 0 0 0 -1.0689 2.5254 0.3468 C 0 0 0 0 0 0 -1.2990 1.6403 0.9370 H 0 0 0 0 0 0 6.1722 -8.2161 -1.9578 C 0 0 1 0 0 0 4.9193 -8.8656 -1.3501 C 0 0 0 0 0 0 5.0618 -9.0906 -0.2878 H 0 0 0 0 0 0 4.6863 -9.8131 -1.8489 H 0 0 0 0 0 0 4.0403 -8.2162 -1.4252 H 0 0 0 0 0 0 7.0184 -8.8905 -1.7802 H 0 0 0 0 0 0 6.0648 -8.1417 -3.4236 N 0 0 0 0 0 0 5.6965 -9.0202 -3.7856 H 0 0 0 0 0 0 5.2164 -7.0306 -3.8544 C 0 0 2 0 0 0 4.2179 -7.1214 -3.4091 H 0 0 0 0 0 0 5.0480 -7.0823 -5.3731 C 0 0 0 0 0 0 4.5669 -8.0167 -5.6830 H 0 0 0 0 0 0 6.0121 -7.0114 -5.8894 H 0 0 0 0 0 0 4.4198 -6.2546 -5.7196 H 0 0 0 0 0 0 5.8496 -5.7010 -3.4302 C 0 0 0 0 0 0 5.1201 -4.9097 -3.6349 H 0 0 0 0 0 0 6.7407 -5.4972 -4.0387 H 0 0 0 0 0 0 0.0347 3.4474 -3.1982 C 0 0 0 0 0 0 -0.5543 2.6713 -3.7001 H 0 0 0 0 0 0 1.0887 3.1418 -3.2365 H 0 0 0 0 0 0 -0.1427 4.7600 -3.9723 C 0 0 1 0 0 0 0.3730 4.6458 -4.9345 H 0 0 0 0 0 0 -1.6061 5.0683 -4.3045 C 0 0 0 0 0 0 -2.0228 4.2818 -4.9434 H 0 0 0 0 0 0 -1.6877 6.0143 -4.8512 H 0 0 0 0 0 0 -2.2401 5.1368 -3.4150 H 0 0 0 0 0 0 0.5239 5.8470 -3.2542 N 0 0 0 0 0 0 1.5060 5.5936 -3.1387 H 0 0 0 0 0 0 -0.0500 6.1004 -1.9140 C 0 0 2 0 0 0 0.9933 6.9742 -1.1946 C 0 0 0 0 0 0 1.3044 7.8150 -1.8269 H 0 0 0 0 0 0 1.8892 6.3975 -0.9346 H 0 0 0 0 0 0 0.6072 7.4180 -0.2737 H 0 0 0 0 0 0 -0.9636 6.6933 -2.0475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 10 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 60 2 0 0 0 4 67 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 10 2 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 27 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 2 0 0 0 31 32 1 0 0 0 31 36 1 0 0 0 32 33 2 0 0 0 32 47 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 37 43 2 0 0 0 37 56 1 0 0 0 38 39 1 0 0 0 38 45 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 43 44 1 0 0 0 43 83 1 0 0 0 44 53 2 0 0 0 44 69 1 0 0 0 45 46 1 0 0 0 45 47 2 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 53 54 1 0 0 0 53 58 1 0 0 0 54 55 1 0 0 0 54 56 2 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 60 61 1 0 0 0 60 86 1 0 0 0 61 62 2 0 0 0 61 97 1 0 0 0 62 63 1 0 0 0 62 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 65 67 2 0 0 0 67 68 1 0 0 0 69 70 1 0 0 0 69 74 1 0 0 0 69 75 1 0 0 0 70 71 1 0 0 0 70 72 1 0 0 0 70 73 1 0 0 0 75 76 1 0 0 0 75 77 1 0 0 0 77 78 1 0 0 0 77 79 1 0 0 0 77 83 1 0 0 0 79 80 1 0 0 0 79 81 1 0 0 0 79 82 1 0 0 0 83 84 1 0 0 0 83 85 1 0 0 0 86 87 1 0 0 0 86 88 1 0 0 0 86 89 1 0 0 0 89 90 1 0 0 0 89 91 1 0 0 0 89 95 1 0 0 0 91 92 1 0 0 0 91 93 1 0 0 0 91 94 1 0 0 0 95 96 1 0 0 0 95 97 1 0 0 0 97 98 1 0 0 0 97102 1 0 0 0 98 99 1 0 0 0 98100 1 0 0 0 98101 1 0 0 0 M END > 40 > CIV_2.1 > 10 > 2 > 0 > 0 > 0 > 9 > 0 > -1 > 724.895 > 5.615 > 1098.748 > 681.094 > 146.381 > 271.273 > 0.000 > 2152.855 > 6.000 > 7.500 > 0.0146470 > 0.0167200 > 0.7338550 > 76.815 > 22.939 > 38.912 > 19.394 > 6.881 > -8.469 > -10.286 > -8.585 > 25.210 > -0.994 > 11.334 > -6.523 > 7.995 > 0.784 > 13 > 2.095 > 1 > 53.443 > 0.000 > 0.000 > 113.282 > 8 > 3 > 2 > 40 > 0 > 40 > 6 > 54 > 0 $$$$ CIV_3 3D Structure written by MMmdl. 108115 0 0 1 0 999 V2000 -1.2442 0.6419 -2.1385 C 0 0 0 0 0 0 -1.3392 1.8883 -1.3567 C 0 0 0 0 0 0 -1.8589 3.0874 -1.9018 C 0 0 0 0 0 0 -1.8971 4.2718 -1.1265 C 0 0 0 0 0 0 -1.5447 4.1889 0.2347 C 0 0 0 0 0 0 -1.7527 5.2995 1.0155 O 0 0 0 0 0 0 -1.5388 5.0952 1.9414 H 0 0 0 0 0 0 -1.0369 3.0056 0.8009 C 0 0 0 0 0 0 -0.6429 2.9050 2.2239 C 0 0 0 0 0 0 -0.9145 1.8768 -0.0195 C 0 0 0 0 0 0 -0.5105 0.9557 0.4018 H 0 0 0 0 0 0 -2.3846 3.1127 -3.3235 C 0 0 0 0 0 0 -2.9176 2.1832 -3.5557 H 0 0 0 0 0 0 -1.5223 3.1800 -4.0000 H 0 0 0 0 0 0 -3.3329 4.2872 -3.5897 C 0 0 1 0 0 0 -3.4836 4.3486 -4.6752 H 0 0 0 0 0 0 -4.7222 4.0911 -2.9746 C 0 0 0 0 0 0 -5.2042 3.2053 -3.4031 H 0 0 0 0 0 0 -5.3648 4.9521 -3.1892 H 0 0 0 0 0 0 -4.6934 3.9545 -1.8892 H 0 0 0 0 0 0 -2.6915 5.5338 -3.1736 N 0 0 0 0 0 0 -1.8166 5.6297 -3.6905 H 0 0 0 0 0 0 -2.3903 5.5884 -1.7263 C 0 0 2 0 0 0 -1.3702 6.7313 -1.5718 C 0 0 0 0 0 0 -1.7204 7.6401 -2.0764 H 0 0 0 0 0 0 -0.3973 6.4606 -1.9998 H 0 0 0 0 0 0 -1.2022 7.0093 -0.5283 H 0 0 0 0 0 0 -3.3135 5.8724 -1.2056 H 0 0 0 0 0 0 0.6612 3.3018 2.6065 C 0 0 0 0 0 0 1.6652 3.8210 1.6089 C 0 0 0 0 0 0 2.6377 4.0063 2.0780 H 0 0 0 0 0 0 1.3230 4.7678 1.1795 H 0 0 0 0 0 0 1.8292 3.0908 0.8101 H 0 0 0 0 0 0 1.0293 3.2237 3.9477 C 0 0 0 0 0 0 2.0186 3.5449 4.2663 H 0 0 0 0 0 0 0.1353 2.7355 4.9021 C 0 0 0 0 0 0 0.5775 2.7269 6.2047 O 0 0 0 0 0 0 1.3317 1.5411 6.4620 C 0 0 0 0 0 0 2.2940 1.5699 5.9398 H 0 0 0 0 0 0 0.7764 0.6379 6.1848 H 0 0 0 0 0 0 1.5312 1.4992 7.5369 H 0 0 0 0 0 0 -1.1877 2.3440 4.5722 C 0 0 0 0 0 0 -1.5750 2.4261 3.2063 C 0 0 0 0 0 0 -2.1521 1.8786 5.5137 C 0 0 0 0 0 0 -1.8384 1.7435 6.8470 O 0 0 0 0 0 0 -2.3030 2.8788 7.5794 C 0 0 0 0 0 0 -1.9026 2.8074 8.5951 H 0 0 0 0 0 0 -3.3963 2.8790 7.6457 H 0 0 0 0 0 0 -1.9493 3.8188 7.1409 H 0 0 0 0 0 0 -3.4309 1.4668 5.1325 C 0 0 0 0 0 0 -4.1266 1.0835 5.8738 H 0 0 0 0 0 0 -3.8055 1.5510 3.8045 C 0 0 0 0 0 0 -4.8017 1.2452 3.4962 H 0 0 0 0 0 0 -2.8944 2.0284 2.8628 C 0 0 0 0 0 0 -3.2393 2.0805 1.8312 H 0 0 0 0 0 0 -2.1595 -0.4279 -1.9732 C 0 0 0 0 0 0 -2.0043 -1.6310 -2.7067 C 0 0 0 0 0 0 -1.0123 -1.6692 -3.7081 C 0 0 0 0 0 0 -0.9074 -2.7325 -4.5701 O 0 0 0 0 0 0 -1.7950 -3.0813 -4.7504 H 0 0 0 0 0 0 -0.1006 -0.6154 -3.8967 C 0 0 0 0 0 0 0.9526 -0.6570 -4.9389 C 0 0 0 0 0 0 -0.2160 0.5188 -3.0841 C 0 0 0 0 0 0 0.4911 1.3383 -3.2141 H 0 0 0 0 0 0 2.2073 -1.2293 -4.6227 C 0 0 0 0 0 0 2.5014 -1.8104 -3.2639 C 0 0 0 0 0 0 3.5237 -2.1999 -3.2066 H 0 0 0 0 0 0 1.8254 -2.6434 -3.0471 H 0 0 0 0 0 0 2.4037 -1.0435 -2.4889 H 0 0 0 0 0 0 3.2044 -1.2547 -5.5936 C 0 0 0 0 0 0 4.1800 -1.6792 -5.3679 H 0 0 0 0 0 0 2.9705 -0.7346 -6.8692 C 0 0 0 0 0 0 4.0363 -0.7859 -7.7398 O 0 0 0 0 0 0 4.0811 -2.0566 -8.3912 C 0 0 0 0 0 0 3.1188 -2.3158 -8.8472 H 0 0 0 0 0 0 4.3925 -2.8406 -7.6929 H 0 0 0 0 0 0 4.8281 -1.9972 -9.1884 H 0 0 0 0 0 0 1.7403 -0.1222 -7.2352 C 0 0 0 0 0 0 0.7159 -0.1009 -6.2439 C 0 0 0 0 0 0 -3.3157 -0.2900 -1.0007 C 0 0 0 0 0 0 -3.7439 0.7181 -1.0526 H 0 0 0 0 0 0 -2.9208 -0.4333 0.0138 H 0 0 0 0 0 0 -5.3053 -0.9507 -2.4659 C 0 0 0 0 0 0 -6.0911 -1.7006 -2.6096 H 0 0 0 0 0 0 -4.7317 -0.8813 -3.3953 H 0 0 0 0 0 0 -5.7971 0.0164 -2.3124 H 0 0 0 0 0 0 -4.4386 -1.3019 -1.2526 C 0 0 1 0 0 0 -5.1057 -1.2778 -0.3813 H 0 0 0 0 0 0 -3.8692 -2.6473 -1.3227 N 0 0 0 0 0 0 -2.9191 -2.8253 -2.4372 C 0 0 2 0 0 0 -3.5086 -3.0093 -3.3439 H 0 0 0 0 0 0 -2.1283 -4.1023 -2.1025 C 0 0 0 0 0 0 -1.5053 -4.4416 -2.9341 H 0 0 0 0 0 0 -2.8057 -4.9320 -1.8663 H 0 0 0 0 0 0 -1.4675 -3.9497 -1.2404 H 0 0 0 0 0 0 -3.3828 -2.8316 -0.4440 H 0 0 0 0 0 0 1.4696 0.4625 -8.5196 C 0 0 0 0 0 0 2.4884 0.4328 -9.4436 O 0 0 0 0 0 0 2.2271 0.8851 -10.7650 C 0 0 0 0 0 0 3.1310 0.7190 -11.3590 H 0 0 0 0 0 0 2.0149 1.9589 -10.7780 H 0 0 0 0 0 0 1.4168 0.3124 -11.2280 H 0 0 0 0 0 0 0.2262 1.0401 -8.7986 C 0 0 0 0 0 0 0.0029 1.4954 -9.7576 H 0 0 0 0 0 0 -0.7697 1.0462 -7.8360 C 0 0 0 0 0 0 -1.7373 1.4903 -8.0550 H 0 0 0 0 0 0 -0.5268 0.4849 -6.5863 C 0 0 0 0 0 0 -1.3438 0.5155 -5.8678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 56 2 0 0 0 1 63 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 29 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 36 37 1 0 0 0 36 42 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 42 43 2 0 0 0 42 44 1 0 0 0 43 54 1 0 0 0 44 45 1 0 0 0 44 50 2 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 52 54 2 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 56 80 1 0 0 0 57 58 2 0 0 0 57 90 1 0 0 0 58 59 1 0 0 0 58 61 1 0 0 0 59 60 1 0 0 0 61 62 1 0 0 0 61 63 2 0 0 0 62 65 2 0 0 0 62 79 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 65 70 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 66 69 1 0 0 0 70 71 1 0 0 0 70 72 2 0 0 0 72 73 1 0 0 0 72 78 1 0 0 0 73 74 1 0 0 0 74 75 1 0 0 0 74 76 1 0 0 0 74 77 1 0 0 0 78 79 2 0 0 0 78 97 1 0 0 0 79107 1 0 0 0 80 81 1 0 0 0 80 82 1 0 0 0 80 87 1 0 0 0 83 84 1 0 0 0 83 85 1 0 0 0 83 86 1 0 0 0 83 87 1 0 0 0 87 88 1 0 0 0 87 89 1 0 0 0 89 90 1 0 0 0 89 96 1 0 0 0 90 91 1 0 0 0 90 92 1 0 0 0 92 93 1 0 0 0 92 94 1 0 0 0 92 95 1 0 0 0 97 98 1 0 0 0 97103 2 0 0 0 98 99 1 0 0 0 99100 1 0 0 0 99101 1 0 0 0 99102 1 0 0 0 103104 1 0 0 0 103105 1 0 0 0 105106 1 0 0 0 105107 2 0 0 0 107108 1 0 0 0 M END > 41 > CIV_3.1 > 11 > 2 > 0 > 0 > 0 > 9 > 0 > 0 > 752.949 > 2.362 > 1092.313 > 769.589 > 77.031 > 245.693 > 0.000 > 2227.046 > 4.000 > 7.500 > 0.0025050 > 0.0137320 > 0.7550410 > 79.540 > 22.077 > 36.597 > 15.804 > 8.282 > -8.852 > -11.161 > -8.120 > 114.607 > -0.083 > 58.241 > -5.335 > 8.155 > 1.001 > 12 > 2.551 > 1 > 86.377 > 0.000 > 0.000 > 89.180 > 8 > 2 > 2 > 40 > 0 > 40 > 6 > 56 > 0 $$$$ CIV_4 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.2293 0.5544 -2.0742 C 0 0 0 0 0 0 -1.3020 1.4400 -1.4468 H 0 0 0 0 0 0 -2.1573 -0.4888 -1.9389 C 0 0 0 0 0 0 -2.0407 -1.6596 -2.7195 C 0 0 0 0 0 0 -1.0462 -1.6791 -3.7183 C 0 0 0 0 0 0 -0.9567 -2.7135 -4.6163 O 0 0 0 0 0 0 -1.8528 -3.0245 -4.8230 H 0 0 0 0 0 0 -0.1091 -0.6349 -3.8630 C 0 0 0 0 0 0 0.9558 -0.6748 -4.8921 C 0 0 0 0 0 0 -0.2068 0.4740 -3.0142 C 0 0 0 0 0 0 0.5085 1.2900 -3.0978 H 0 0 0 0 0 0 2.2149 -1.2333 -4.5615 C 0 0 0 0 0 0 2.5298 -1.7848 -3.1929 C 0 0 0 0 0 0 3.3262 -2.5355 -3.2535 H 0 0 0 0 0 0 1.6655 -2.2794 -2.7396 H 0 0 0 0 0 0 2.9701 -0.7294 -2.3504 O 0 0 0 0 0 0 3.1032 -1.1122 -1.4667 H 0 0 0 0 0 0 3.2231 -1.2477 -5.5257 C 0 0 0 0 0 0 4.2078 -1.6390 -5.2802 H 0 0 0 0 0 0 2.9884 -0.7598 -6.8125 C 0 0 0 0 0 0 4.0562 -0.8023 -7.6795 O 0 0 0 0 0 0 4.1229 -2.0791 -8.3158 C 0 0 0 0 0 0 3.1703 -2.3530 -8.7832 H 0 0 0 0 0 0 4.4311 -2.8528 -7.6044 H 0 0 0 0 0 0 4.8815 -2.0215 -9.1021 H 0 0 0 0 0 0 1.7489 -0.1809 -7.1895 C 0 0 0 0 0 0 0.7196 -0.1433 -6.2073 C 0 0 0 0 0 0 -3.2682 -0.3401 -0.9288 C 0 0 0 0 0 0 -3.6414 0.6916 -0.9304 H 0 0 0 0 0 0 -2.8457 -0.5359 0.0655 H 0 0 0 0 0 0 -5.3243 -0.8685 -2.3575 C 0 0 0 0 0 0 -6.1405 -1.5838 -2.5080 H 0 0 0 0 0 0 -4.7782 -0.7771 -3.3015 H 0 0 0 0 0 0 -5.7766 0.1065 -2.1445 H 0 0 0 0 0 0 -4.4321 -1.3041 -1.1910 C 0 0 1 0 0 0 -5.0704 -1.3002 -0.2982 H 0 0 0 0 0 0 -3.9166 -2.6666 -1.3469 N 0 0 0 0 0 0 -3.0000 -2.8262 -2.4952 C 0 0 2 0 0 0 -3.6162 -2.9324 -3.3967 H 0 0 0 0 0 0 -2.2656 -4.1558 -2.2489 C 0 0 0 0 0 0 -1.6876 -4.4844 -3.1162 H 0 0 0 0 0 0 -2.9769 -4.9620 -2.0312 H 0 0 0 0 0 0 -1.5720 -4.0795 -1.4027 H 0 0 0 0 0 0 -3.4157 -2.9168 -0.4931 H 0 0 0 0 0 0 1.4675 0.3643 -8.4772 C 0 0 0 0 0 0 2.4283 0.3429 -9.4581 O 0 0 0 0 0 0 2.0969 0.7987 -10.2478 H 0 0 0 0 0 0 0.2307 0.9262 -8.7980 C 0 0 0 0 0 0 0.0316 1.3365 -9.7836 H 0 0 0 0 0 0 -0.7677 0.9589 -7.8412 C 0 0 0 0 0 0 -1.7367 1.3918 -8.0752 H 0 0 0 0 0 0 -0.5247 0.4333 -6.5727 C 0 0 0 0 0 0 -1.3425 0.4837 -5.8557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 10 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 12 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 31 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 44 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 45 46 1 0 0 0 45 48 2 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 50 51 1 0 0 0 50 52 2 0 0 0 52 53 1 0 0 0 M END > 42 > CIV_4.1 > 0 > 1 > 0 > 0 > 0 > 6 > 0 > 0 > 379.455 > 4.340 > 643.707 > 338.232 > 111.919 > 193.556 > 0.000 > 1178.587 > 4.000 > 5.450 > 0.0159810 > 0.0169330 > 0.8382710 > 39.009 > 12.230 > 21.639 > 13.249 > 2.807 > -3.452 > -4.440 > -5.798 > 214.521 > -0.461 > 103.664 > -4.387 > 8.160 > 0.572 > 6 > 0.322 > 3 > 85.108 > 0.000 > 0.000 > 79.701 > 5 > 0 > 0 > 20 > 0 > 20 > 3 > 28 > 0.005502 $$$$ CIV_5 3D Structure written by MMmdl. 104111 0 0 1 0 999 V2000 -1.7937 -0.2730 -1.5708 C 0 0 0 0 0 0 -2.1600 0.3669 -0.7711 H 0 0 0 0 0 0 -2.3565 -1.5411 -1.7786 C 0 0 0 0 0 0 -1.8557 -2.3928 -2.7871 C 0 0 0 0 0 0 -0.8669 -1.8730 -3.6452 C 0 0 0 0 0 0 -0.4266 -2.5783 -4.7381 O 0 0 0 0 0 0 -1.1717 -3.0766 -5.1102 H 0 0 0 0 0 0 -0.3028 -0.5940 -3.4528 C 0 0 0 0 0 0 0.7348 -0.0602 -4.3660 C 0 0 0 0 0 0 -0.7698 0.1902 -2.3920 C 0 0 0 0 0 0 -0.3471 1.1772 -2.2145 H 0 0 0 0 0 0 2.0964 -0.1315 -3.9868 C 0 0 0 0 0 0 2.5509 -0.7200 -2.6733 C 0 0 0 0 0 0 3.5826 -1.0818 -2.7506 H 0 0 0 0 0 0 1.9385 -1.5789 -2.3805 H 0 0 0 0 0 0 2.4989 0.2693 -1.6554 O 0 0 0 0 0 0 2.7450 -0.1704 -0.8240 H 0 0 0 0 0 0 3.0630 0.3663 -4.8599 C 0 0 0 0 0 0 4.1127 0.3583 -4.5756 H 0 0 0 0 0 0 2.7049 0.8645 -6.1160 C 0 0 0 0 0 0 3.7412 1.3320 -6.8921 O 0 0 0 0 0 0 4.3230 0.2602 -7.6357 C 0 0 0 0 0 0 3.5702 -0.3106 -8.1910 H 0 0 0 0 0 0 4.8905 -0.4052 -6.9764 H 0 0 0 0 0 0 5.0199 0.6946 -8.3586 H 0 0 0 0 0 0 1.3536 0.9489 -6.5491 C 0 0 0 0 0 0 0.3621 0.4943 -5.6414 C 0 0 0 0 0 0 -3.4971 -1.9802 -0.8937 C 0 0 0 0 0 0 -4.1643 -1.1330 -0.6924 H 0 0 0 0 0 0 -3.0727 -2.3007 0.0668 H 0 0 0 0 0 0 -5.2354 -2.6766 -2.6383 C 0 0 0 0 0 0 -5.7931 -3.5277 -3.0446 H 0 0 0 0 0 0 -4.7015 -2.1985 -3.4654 H 0 0 0 0 0 0 -5.9669 -1.9546 -2.2591 H 0 0 0 0 0 0 -4.3048 -3.1300 -1.5092 C 0 0 1 0 0 0 -4.9520 -3.5364 -0.7215 H 0 0 0 0 0 0 -3.3973 -4.2043 -1.9196 N 0 0 0 0 0 0 -2.4223 -3.7997 -2.9528 C 0 0 2 0 0 0 -2.9339 -3.8437 -3.9224 H 0 0 0 0 0 0 -1.3293 -4.8827 -2.9295 C 0 0 0 0 0 0 -0.6372 -4.8011 -3.7713 H 0 0 0 0 0 0 -1.7700 -5.8853 -2.9910 H 0 0 0 0 0 0 -0.7340 -4.8312 -2.0098 H 0 0 0 0 0 0 -2.8857 -4.5202 -1.0945 H 0 0 0 0 0 0 0.9244 1.4512 -7.8240 C 0 0 0 0 0 0 1.8875 1.9156 -8.6939 O 0 0 0 0 0 0 1.4902 2.6963 -9.1429 H 0 0 0 0 0 0 -0.4263 1.4866 -8.2376 C 0 0 0 0 0 0 -0.8881 1.8728 -9.6003 C 0 0 0 0 0 0 -1.3729 1.0807 -7.2942 C 0 0 0 0 0 0 -2.4362 1.1202 -7.5265 H 0 0 0 0 0 0 -0.9902 0.6050 -6.0388 C 0 0 0 0 0 0 -1.7924 0.3026 -5.3680 H 0 0 0 0 0 0 -1.7898 1.0416 -10.2824 C 0 0 0 0 0 0 -2.1165 0.1027 -9.8372 H 0 0 0 0 0 0 -2.2877 1.3804 -11.5432 C 0 0 0 0 0 0 -2.9878 0.6970 -12.0214 H 0 0 0 0 0 0 -1.9058 2.5688 -12.1789 C 0 0 0 0 0 0 -0.9891 3.4401 -11.5487 C 0 0 0 0 0 0 -0.4917 3.0503 -10.2673 C 0 0 0 0 0 0 0.4621 3.8321 -9.6390 O 0 0 0 0 0 0 0.5296 4.6602 -10.1657 H 0 0 0 0 0 0 -2.4315 2.8862 -13.4422 C 0 0 0 0 0 0 -3.1361 2.2038 -13.9170 H 0 0 0 0 0 0 -2.0807 4.0669 -14.1076 C 0 0 0 0 0 0 -2.6379 4.4219 -15.4759 C 0 0 1 0 0 0 -1.6120 4.2858 -16.5857 C 0 0 0 0 0 0 -3.0194 5.4485 -15.4257 H 0 0 0 0 0 0 -3.7900 3.6278 -15.7855 O 0 0 0 0 0 0 -3.9696 3.7563 -16.7328 H 0 0 0 0 0 0 -1.1753 4.9380 -13.4866 C 0 0 0 0 0 0 -0.9164 5.8562 -14.0055 H 0 0 0 0 0 0 -0.6258 4.6361 -12.2353 C 0 0 0 0 0 0 0.2682 5.4565 -11.5762 O 0 0 0 0 0 0 0.7827 6.5737 -12.2979 C 0 0 0 0 0 0 1.5378 7.0546 -11.6687 H 0 0 0 0 0 0 -0.0039 7.3096 -12.4927 H 0 0 0 0 0 0 1.2748 6.2574 -13.2236 H 0 0 0 0 0 0 -0.9668 5.4036 -17.1248 C 0 0 0 0 0 0 -1.2725 6.6427 -16.6323 O 0 0 0 0 0 0 -0.7867 7.3142 -17.1403 H 0 0 0 0 0 0 -0.0172 5.2731 -18.1402 C 0 0 0 0 0 0 0.4693 6.1533 -18.5524 H 0 0 0 0 0 0 0.3253 4.0042 -18.6349 C 0 0 0 0 0 0 -0.3016 2.8698 -18.0913 C 0 0 0 0 0 0 -1.2635 3.0176 -17.0800 C 0 0 0 0 0 0 -1.7474 2.1318 -16.6702 H 0 0 0 0 0 0 1.3779 3.8716 -19.7233 C 0 0 1 0 0 0 2.7750 4.2358 -19.2016 C 0 0 0 0 0 0 3.5286 4.1318 -19.9903 H 0 0 0 0 0 0 3.0768 3.6071 -18.3568 H 0 0 0 0 0 0 2.8088 5.2762 -18.8592 H 0 0 0 0 0 0 1.1207 4.5914 -20.5112 H 0 0 0 0 0 0 1.3855 2.5527 -20.3792 N 0 0 0 0 0 0 2.2168 2.4649 -20.9619 H 0 0 0 0 0 0 1.3271 1.4498 -19.4134 C 0 0 2 0 0 0 2.1673 1.5231 -18.7115 H 0 0 0 0 0 0 1.4622 0.1213 -20.1572 C 0 0 0 0 0 0 2.4193 0.0637 -20.6875 H 0 0 0 0 0 0 0.6603 -0.0137 -20.8919 H 0 0 0 0 0 0 1.4203 -0.7189 -19.4557 H 0 0 0 0 0 0 0.0027 1.4964 -18.6365 C 0 0 0 0 0 0 0.0495 0.7758 -17.8104 H 0 0 0 0 0 0 -0.8311 1.2023 -19.2875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 10 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 12 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 31 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 44 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 45 46 1 0 0 0 45 48 2 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 49 54 2 0 0 0 49 60 1 0 0 0 50 51 1 0 0 0 50 52 2 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 56 57 1 0 0 0 56 58 2 0 0 0 58 59 1 0 0 0 58 63 1 0 0 0 59 60 2 0 0 0 59 73 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 63 64 1 0 0 0 63 65 2 0 0 0 65 66 1 0 0 0 65 71 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 66 69 1 0 0 0 67 79 2 0 0 0 67 86 1 0 0 0 69 70 1 0 0 0 71 72 1 0 0 0 71 73 2 0 0 0 73 74 1 0 0 0 74 75 1 0 0 0 75 76 1 0 0 0 75 77 1 0 0 0 75 78 1 0 0 0 79 80 1 0 0 0 79 82 1 0 0 0 80 81 1 0 0 0 82 83 1 0 0 0 82 84 2 0 0 0 84 85 1 0 0 0 84 88 1 0 0 0 85 86 2 0 0 0 85102 1 0 0 0 86 87 1 0 0 0 88 89 1 0 0 0 88 93 1 0 0 0 88 94 1 0 0 0 89 90 1 0 0 0 89 91 1 0 0 0 89 92 1 0 0 0 94 95 1 0 0 0 94 96 1 0 0 0 96 97 1 0 0 0 96 98 1 0 0 0 96102 1 0 0 0 98 99 1 0 0 0 98100 1 0 0 0 98101 1 0 0 0 102103 1 0 0 0 102104 1 0 0 0 M END > 43 > CIV_5.1 > 11 > 2 > 0 > 0 > 0 > 13 > 0 > -2 > 756.894 > 6.652 > 1167.796 > 661.082 > 204.711 > 302.003 > 0.000 > 2225.678 > 8.000 > 10.900 > 0.0198800 > 0.0264000 > 0.7059480 > 77.454 > 25.215 > 43.970 > 25.562 > 5.162 > -7.510 > -9.354 > -9.183 > 7.054 > -2.162 > 2.861 > -7.106 > 7.786 > 0.646 > 13 > 1.278 > 1 > 33.479 > 0.000 > 0.000 > 147.627 > 10 > 3 > 3 > 40 > 0 > 40 > 6 > 56 > 0 $$$$ ETH_X_1 3D Structure written by MMmdl. 106116 0 0 1 0 999 V2000 1.2996 -0.9118 2.3347 C 0 0 2 0 0 0 1.3409 -3.4359 -0.0466 H 0 0 0 0 0 0 -3.3921 -2.9964 1.5895 C 0 0 0 0 0 0 -3.6626 -2.7123 2.7471 O 0 0 0 0 0 0 -3.1447 -0.2706 0.4358 C 0 0 0 0 0 0 1.9367 -0.6396 1.4847 H 0 0 0 0 0 0 -0.0499 -0.1563 2.2340 C 0 0 1 0 0 0 0.0652 1.1613 1.6161 O 0 0 0 0 0 0 -0.5027 -0.0418 3.2261 H 0 0 0 0 0 0 -1.0506 -0.8893 1.3416 C 0 0 2 0 0 0 -0.7525 -0.7754 0.2914 H 0 0 0 0 0 0 -2.3355 -0.2669 1.5249 O 0 0 0 0 0 0 -1.1213 -2.3573 1.7559 C 0 0 2 0 0 0 -1.3268 -2.4354 2.8313 H 0 0 0 0 0 0 0.2616 -2.9503 1.4867 C 0 0 1 0 0 0 0.6693 -2.7579 0.1402 O 0 0 0 0 0 0 0.2380 -4.0287 1.6779 H 0 0 0 0 0 0 -2.1544 -3.0365 1.0155 O 0 0 0 0 0 0 1.1977 -2.3547 2.3726 O 0 0 0 0 0 0 2.0497 -0.5721 3.6397 C 0 0 0 0 0 0 -4.4802 0.0428 0.9118 C 0 0 0 0 0 0 -2.8748 -0.5752 -0.7122 O 0 0 0 0 0 0 -5.5325 -0.9011 0.8717 C 0 0 0 0 0 0 -5.3976 -2.2641 0.2404 C 0 0 0 0 0 0 -6.7625 -0.4412 1.4107 C 0 0 0 0 0 0 -7.8886 -1.2290 1.3638 O 0 0 0 0 0 0 -7.9549 -1.5211 0.4276 H 0 0 0 0 0 0 -6.9061 0.8414 1.9615 C 0 0 0 0 0 0 -8.1032 1.2599 2.4784 O 0 0 0 0 0 0 -7.9616 2.1986 2.7157 H 0 0 0 0 0 0 -5.8408 1.7289 1.9605 C 0 0 0 0 0 0 -6.0144 2.9718 2.5069 O 0 0 0 0 0 0 -5.1194 3.3676 2.6593 H 0 0 0 0 0 0 -4.6325 1.3457 1.4146 C 0 0 0 0 0 0 -3.7943 2.0358 1.3850 H 0 0 0 0 0 0 0.1770 2.2323 2.4381 C 0 0 0 0 0 0 -0.3376 3.4786 1.8037 C 0 0 0 0 0 0 0.5972 2.1720 3.5825 O 0 0 0 0 0 0 -0.3362 3.5624 0.3982 C 0 0 0 0 0 0 -0.0163 2.7139 -0.2012 H 0 0 0 0 0 0 -0.7260 4.7424 -0.2326 C 0 0 0 0 0 0 -0.7445 4.8222 -1.5968 O 0 0 0 0 0 0 -0.5795 3.9413 -1.9695 H 0 0 0 0 0 0 -1.0638 5.8533 0.5296 C 0 0 0 0 0 0 -1.3840 7.0451 -0.0616 O 0 0 0 0 0 0 -1.5782 7.6467 0.6853 H 0 0 0 0 0 0 -1.0597 5.7842 1.9238 C 0 0 0 0 0 0 -1.2944 6.9651 2.5884 O 0 0 0 0 0 0 -0.7508 6.9260 3.4049 H 0 0 0 0 0 0 -0.7755 4.5882 2.5973 C 0 0 0 0 0 0 -0.9054 4.4756 4.0755 C 0 0 0 0 0 0 0.0704 5.0508 4.9027 C 0 0 0 0 0 0 0.7812 6.1372 4.4636 O 0 0 0 0 0 0 1.4301 5.0304 6.8372 O 0 0 0 0 0 0 1.4638 6.2680 5.1568 H 0 0 0 0 0 0 0.3910 4.4904 6.1351 C 0 0 0 0 0 0 -0.2494 3.3272 6.5275 C 0 0 0 0 0 0 -1.3219 2.8319 5.8012 C 0 0 0 0 0 0 1.5878 4.4401 7.5994 H 0 0 0 0 0 0 -1.7258 1.4629 6.0030 C 0 0 0 0 0 0 -2.7194 0.9410 5.1881 C 0 0 0 0 0 0 -1.7480 3.5059 4.6507 C 0 0 0 0 0 0 -0.0381 1.2316 7.7739 C 0 0 0 0 0 0 0.2677 2.5890 7.6041 O 0 0 0 0 0 0 -3.4469 1.7947 4.3407 O 0 0 0 0 0 0 -2.9854 3.0618 3.9931 C 0 0 0 0 0 0 -3.6197 3.7567 3.2013 O 0 0 0 0 0 0 -0.9519 0.6024 6.7916 C 0 0 0 0 0 0 0.4076 0.6073 8.7283 O 0 0 0 0 0 0 -1.0607 -0.8056 6.6291 C 0 0 0 0 0 0 -0.1222 -1.7530 7.2827 C 0 0 0 0 0 0 -2.0862 -1.2875 5.7746 C 0 0 0 0 0 0 -2.2969 -2.6271 5.5672 O 0 0 0 0 0 0 -1.4744 -3.1219 5.7244 H 0 0 0 0 0 0 -2.9447 -0.4202 5.1046 C 0 0 0 0 0 0 -3.9555 -0.8690 4.3090 O 0 0 0 0 0 0 -3.7342 -1.7734 3.9673 H 0 0 0 0 0 0 -0.5718 -2.6625 8.2631 C 0 0 0 0 0 0 -1.8922 -2.8076 8.6268 O 0 0 0 0 0 0 -2.4638 -2.2985 8.0240 H 0 0 0 0 0 0 0.3138 -3.5040 8.9468 C 0 0 0 0 0 0 -0.1949 -4.3579 9.8891 O 0 0 0 0 0 0 -1.1501 -4.1499 9.9272 H 0 0 0 0 0 0 1.6744 -3.4711 8.6783 C 0 0 0 0 0 0 2.5233 -4.2833 9.3743 O 0 0 0 0 0 0 3.4439 -4.0604 9.1616 H 0 0 0 0 0 0 2.1548 -2.6114 7.6976 C 0 0 0 0 0 0 3.2185 -2.5846 7.4686 H 0 0 0 0 0 0 1.2670 -1.7712 6.9921 C 0 0 0 0 0 0 1.9122 -0.9246 5.9729 C 0 0 0 0 0 0 2.9362 -0.2941 6.1877 O 0 0 0 0 0 0 1.2917 -1.0677 4.7748 O 0 0 0 0 0 0 3.0154 -1.0941 3.6357 H 0 0 0 0 0 0 2.2355 0.4982 3.7441 H 0 0 0 0 0 0 -6.2937 -2.6500 -0.7782 C 0 0 0 0 0 0 -7.3512 -1.8375 -1.1259 O 0 0 0 0 0 0 -7.7533 -2.2894 -1.9015 H 0 0 0 0 0 0 -6.1920 -3.8657 -1.4532 C 0 0 0 0 0 0 -7.1068 -4.1492 -2.4318 O 0 0 0 0 0 0 -6.8553 -5.0439 -2.7450 H 0 0 0 0 0 0 -5.1965 -4.7700 -1.1380 C 0 0 0 0 0 0 -5.1641 -5.9408 -1.8384 O 0 0 0 0 0 0 -4.4199 -6.4813 -1.5207 H 0 0 0 0 0 0 -4.2915 -4.4633 -0.1354 C 0 0 0 0 0 0 -3.5077 -5.1685 0.1300 H 0 0 0 0 0 0 -4.3917 -3.2241 0.5434 C 0 0 0 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 16 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 3106 1 0 0 0 5 12 1 0 0 0 5 21 1 0 0 0 5 22 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 20 92 1 0 0 0 20 93 1 0 0 0 20 94 1 0 0 0 21 23 2 0 0 0 21 34 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 95 2 0 0 0 24106 1 0 0 0 25 26 1 0 0 0 25 28 2 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 31 34 2 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 37 39 2 0 0 0 37 50 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 41 44 2 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 44 47 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 47 50 2 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 51 52 2 0 0 0 51 62 1 0 0 0 52 53 1 0 0 0 52 56 1 0 0 0 53 55 1 0 0 0 54 56 1 0 0 0 54 59 1 0 0 0 56 57 2 0 0 0 57 58 1 0 0 0 57 64 1 0 0 0 58 60 1 0 0 0 58 62 2 0 0 0 60 61 2 0 0 0 60 68 1 0 0 0 61 65 1 0 0 0 61 75 1 0 0 0 62 66 1 0 0 0 63 64 1 0 0 0 63 68 1 0 0 0 63 69 2 0 0 0 65 66 1 0 0 0 66 67 2 0 0 0 68 70 2 0 0 0 70 71 1 0 0 0 70 72 1 0 0 0 71 78 2 0 0 0 71 89 1 0 0 0 72 73 1 0 0 0 72 75 2 0 0 0 73 74 1 0 0 0 75 76 1 0 0 0 76 77 1 0 0 0 78 79 1 0 0 0 78 81 1 0 0 0 79 80 1 0 0 0 81 82 1 0 0 0 81 84 2 0 0 0 82 83 1 0 0 0 84 85 1 0 0 0 84 87 1 0 0 0 85 86 1 0 0 0 87 88 1 0 0 0 87 89 2 0 0 0 89 90 1 0 0 0 90 91 2 0 0 0 90 92 1 0 0 0 95 96 1 0 0 0 95 98 1 0 0 0 96 97 1 0 0 0 98 99 1 0 0 0 98101 2 0 0 0 99100 1 0 0 0 101102 1 0 0 0 101104 1 0 0 0 102103 1 0 0 0 104105 1 0 0 0 104106 2 0 0 0 M END > 44 > ETH_X_1.1 > 15 > 0 > 0 > 0 > 0 > 24 > 7 > -2 > 1084.731 > 12.537 > 999.682 > 71.218 > 756.506 > 171.958 > 0.000 > 2199.479 > 17.000 > 28.400 > 0.0714560 > 0.1171330 > 0.8181820 > 68.101 > 28.215 > 66.874 > 56.018 > -5.123 > -1.265 > -10.515 > -5.294 > 0.001 > -8.417 > 0.000 > -12.552 > 8.653 > 1.656 > 16 > -1.674 > 1 > 0.000 > 0.000 > 0.000 > 517.055 > 30 > 3 > 2 > 50 > 0 > 46 > 5 > 78 > 0 $$$$ ETH_X_2_2 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.4686 0.9827 0.7279 C 0 0 2 0 0 0 0.1074 1.7298 0.5860 C 0 0 0 0 0 0 0.2867 2.8048 0.4562 H 0 0 0 0 0 0 -0.4463 1.6369 1.5306 H 0 0 0 0 0 0 -0.8274 1.2455 -0.5264 C 0 0 0 0 0 0 -0.4683 1.6017 -1.4972 H 0 0 0 0 0 0 -1.8081 1.7210 -0.3955 H 0 0 0 0 0 0 -0.9940 -0.2772 -0.5826 C 0 0 2 0 0 0 -1.5035 -0.5057 -1.5292 H 0 0 0 0 0 0 -1.9113 -0.7967 0.5296 C 0 0 0 0 0 0 -1.5547 -0.5297 1.5291 H 0 0 0 0 0 0 -2.0007 -1.8877 0.4837 H 0 0 0 0 0 0 -2.9174 -0.3772 0.4192 H 0 0 0 0 0 0 0.3694 -0.9491 -0.5645 C 0 0 0 0 0 0 1.2523 -0.5801 0.6301 C 0 0 1 0 0 0 0.6758 -0.8955 1.5120 H 0 0 0 0 0 0 1.9834 1.3089 2.1616 C 0 0 0 0 0 0 1.3438 0.8452 2.9221 H 0 0 0 0 0 0 1.9672 2.3874 2.3546 H 0 0 0 0 0 0 3.0041 0.9563 2.3373 H 0 0 0 0 0 0 0.7224 -1.7653 -1.5733 C 0 0 0 0 0 0 1.6941 -2.2400 -1.6369 H 0 0 0 0 0 0 0.0453 -1.9666 -2.3982 H 0 0 0 0 0 0 2.5993 -1.3583 0.7539 C 0 0 0 0 0 0 2.4968 -2.3905 0.4025 H 0 0 0 0 0 0 2.8465 -1.4465 1.8208 H 0 0 0 0 0 0 3.7814 -0.7083 0.0907 C 0 0 0 0 0 0 4.7176 -1.2601 0.0637 H 0 0 0 0 0 0 3.7136 0.5353 -0.3869 C 0 0 0 0 0 0 2.5194 1.4219 -0.3543 C 0 0 1 0 0 0 1.9769 1.3720 -1.6775 O 0 0 0 0 0 0 1.5137 2.2056 -1.8615 H 0 0 0 0 0 0 4.8432 1.3055 -0.9078 C 0 0 0 0 0 0 4.4808 2.6236 -0.8805 O 0 0 0 0 0 0 3.2313 2.7598 -0.1718 C 0 0 0 0 0 0 2.6789 3.5914 -0.6207 H 0 0 0 0 0 0 3.4783 3.0174 0.8618 H 0 0 0 0 0 0 5.9180 0.8660 -1.2809 O 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 17 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 1 0 0 0 14 21 2 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 38 2 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 M END > 45 > ETH_X_2_2.1 > 1 > 0 > 0 > 0 > 0 > 1 > 0 > 0 > 248.321 > 7.387 > 432.259 > 305.319 > 80.220 > 46.720 > 0.000 > 788.211 > 1.000 > 3.750 > 0.0692310 > 0.0086750 > 0.9546610 > 25.194 > 7.255 > 12.232 > 6.561 > 2.196 > -2.748 > -3.032 > -2.488 > 1718.580 > -0.084 > 888.261 > -2.737 > 9.870 > 0.101 > 4 > 0.052 > 3 > 100.000 > 0.000 > 0.000 > 56.918 > 3 > 0 > 0 > 13 > 0 > 13 > 8 > 18 > 0.812528 $$$$ ETH_X_2_3 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.4871 1.0044 0.7608 C 0 0 2 0 0 0 0.1234 1.7446 0.6175 C 0 0 0 0 0 0 0.2926 2.8219 0.4996 H 0 0 0 0 0 0 -0.4358 1.6390 1.5575 H 0 0 0 0 0 0 -0.7948 1.2608 -0.5071 C 0 0 0 0 0 0 -0.4160 1.6115 -1.4729 H 0 0 0 0 0 0 -1.7754 1.7413 -0.3948 H 0 0 0 0 0 0 -0.9673 -0.2622 -0.5536 C 0 0 2 0 0 0 -1.4635 -0.4951 -1.5061 H 0 0 0 0 0 0 -1.9044 -0.7678 0.5487 C 0 0 0 0 0 0 -1.5557 -0.5043 1.5519 H 0 0 0 0 0 0 -2.0069 -1.8577 0.5037 H 0 0 0 0 0 0 0.3898 -0.9471 -0.5065 C 0 0 0 0 0 0 1.2677 -0.5600 0.6873 C 0 0 1 0 0 0 0.6874 -0.8604 1.5719 H 0 0 0 0 0 0 2.0133 1.3559 2.1836 C 0 0 0 0 0 0 1.3801 0.9055 2.9573 H 0 0 0 0 0 0 1.9987 2.4377 2.3570 H 0 0 0 0 0 0 3.0357 1.0077 2.3575 H 0 0 0 0 0 0 0.7424 -1.7889 -1.4943 C 0 0 0 0 0 0 1.7090 -2.2756 -1.5404 H 0 0 0 0 0 0 0.0697 -1.9999 -2.3204 H 0 0 0 0 0 0 2.6149 -1.3363 0.8255 C 0 0 0 0 0 0 2.5121 -2.3756 0.4955 H 0 0 0 0 0 0 2.8633 -1.4027 1.8936 H 0 0 0 0 0 0 3.7966 -0.6992 0.1471 C 0 0 0 0 0 0 4.7332 -1.2509 0.1316 H 0 0 0 0 0 0 3.7267 0.5346 -0.3549 C 0 0 0 0 0 0 2.5328 1.4176 -0.3344 C 0 0 1 0 0 0 1.9670 1.3605 -1.6535 O 0 0 0 0 0 0 1.7717 2.2961 -1.8807 H 0 0 0 0 0 0 4.8532 1.3018 -0.8842 C 0 0 0 0 0 0 4.4867 2.6177 -0.9003 O 0 0 0 0 0 0 3.2413 2.7719 -0.2063 C 0 0 1 0 0 0 2.4535 3.7590 -0.8678 O 0 0 0 0 0 0 2.8842 4.6105 -0.6747 H 0 0 0 0 0 0 3.4546 3.0925 0.8175 H 0 0 0 0 0 0 5.9359 0.8602 -1.2306 O 0 0 0 0 0 0 -2.9039 -0.3362 0.4259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 16 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 39 1 0 0 0 13 14 1 0 0 0 13 20 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 28 29 1 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 32 38 2 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 M END > 46 > ETH_X_2_3.1 > 0 > 0 > 0 > 0 > 0 > 2 > 1 > 0 > 264.321 > 6.668 > 441.967 > 279.793 > 115.357 > 46.818 > 0.000 > 805.213 > 2.000 > 5.450 > 0.0552220 > 0.0174390 > 0.9470710 > 25.234 > 7.825 > 14.555 > 9.742 > 1.324 > -2.353 > -2.723 > -2.612 > 797.944 > -0.414 > 387.609 > -3.289 > 9.765 > 0.166 > 4 > -0.200 > 3 > 86.640 > 0.000 > 0.000 > 75.610 > 4 > 0 > 0 > 13 > 0 > 13 > 8 > 19 > 0.602966 $$$$ ETH_X_2_5 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.4969 0.8510 0.6922 C 0 0 2 0 0 0 0.0414 1.3245 0.3927 C 0 0 0 0 0 0 -0.7128 0.4424 -0.5974 C 0 0 0 0 0 0 -0.8602 -1.0175 -0.1225 C 0 0 1 0 0 0 0.2342 -1.4203 0.8618 C 0 0 0 0 0 0 1.5911 -0.7338 0.7165 C 0 0 1 0 0 0 1.8224 1.3323 2.1399 C 0 0 0 0 0 0 0.0410 2.3580 0.0277 H 0 0 0 0 0 0 -0.5436 1.3473 1.3229 H 0 0 0 0 0 0 -0.2145 0.4540 -1.5710 H 0 0 0 0 0 0 -1.6965 0.8906 -0.7872 H 0 0 0 0 0 0 -0.7525 -1.6565 -1.0091 H 0 0 0 0 0 0 -2.2935 -1.2404 0.3895 C 0 0 0 0 0 0 0.0507 -2.3102 1.8553 C 0 0 0 0 0 0 0.8473 -2.5628 2.5495 H 0 0 0 0 0 0 -0.8892 -2.8259 2.0161 H 0 0 0 0 0 0 1.1938 0.8184 2.8771 H 0 0 0 0 0 0 1.6383 2.4051 2.2627 H 0 0 0 0 0 0 2.8674 1.1347 2.4034 H 0 0 0 0 0 0 2.4594 -1.3375 -0.4136 C 0 0 2 0 0 0 3.7924 -0.6521 -0.4221 C 0 0 0 0 0 0 3.8445 0.6910 -0.3642 C 0 0 0 0 0 0 2.5540 1.4786 -0.3199 C 0 0 1 0 0 0 1.8874 -1.0927 -1.7008 O 0 0 0 0 0 0 1.3319 -1.8692 -1.9018 H 0 0 0 0 0 0 2.5957 -2.4170 -0.2799 H 0 0 0 0 0 0 2.0369 1.4596 -1.6632 O 0 0 0 0 0 0 2.1586 -0.9864 1.6281 H 0 0 0 0 0 0 4.6876 -1.2608 -0.5132 H 0 0 0 0 0 0 1.9583 0.5054 -1.9183 H 0 0 0 0 0 0 5.1768 1.3228 -0.4674 C 0 0 0 0 0 0 5.1950 2.3445 -0.8782 H 0 0 0 0 0 0 6.2172 0.7518 -0.1560 O 0 0 0 0 0 0 -2.4774 -0.6871 1.3171 H 0 0 0 0 0 0 -2.4953 -2.3012 0.5714 H 0 0 0 0 0 0 -3.0285 -0.9084 -0.3525 H 0 0 0 0 0 0 2.7414 2.9797 -0.0608 C 0 0 0 0 0 0 1.9873 3.6371 -0.5287 H 0 0 0 0 0 0 3.6132 3.4649 0.6564 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 14 2 0 0 0 6 20 1 0 0 0 6 28 1 0 0 0 7 17 1 0 0 0 7 18 1 0 0 0 7 19 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 27 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 27 30 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 37 38 1 0 0 0 37 39 2 0 0 0 M END > 47 > ETH_X_2_5.1 > 0 > 0 > 0 > 0 > 0 > 4 > 0 > -1 > 264.321 > 7.440 > 468.004 > 271.103 > 150.041 > 46.859 > 0.000 > 838.935 > 1.000 > 5.450 > 0.0659810 > 0.0116450 > 0.9191810 > 25.299 > 7.944 > 13.320 > 8.135 > 1.347 > -2.344 > -2.604 > -3.063 > 374.163 > -0.862 > 170.954 > -3.736 > 10.207 > 0.380 > 4 > -0.254 > 3 > 80.887 > 0.000 > 0.000 > 89.476 > 4 > 0 > 0 > 10 > 0 > 10 > 7 > 19 > 0.220281 $$$$ ETH_X_2_6 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.4427 0.9397 0.2012 C 0 0 2 0 0 0 0.1596 1.7288 -0.1950 C 0 0 0 0 0 0 -1.0197 0.8582 -0.6250 C 0 0 0 0 0 0 -1.1197 -0.4101 0.2069 C 0 0 0 0 0 0 0.0929 -1.3532 -0.0027 C 0 0 0 0 0 0 -0.2203 -2.2941 -1.1961 C 0 0 0 0 0 0 -0.3959 -1.7300 -2.1185 H 0 0 0 0 0 0 -1.1172 -2.8944 -1.0039 H 0 0 0 0 0 0 0.6048 -2.9899 -1.3833 H 0 0 0 0 0 0 1.3976 -0.5393 -0.3480 C 0 0 2 0 0 0 1.5781 0.9621 1.7431 C 0 0 0 0 0 0 0.3633 2.4294 -1.0148 H 0 0 0 0 0 0 -0.1615 2.3628 0.6420 H 0 0 0 0 0 0 -0.9227 0.6034 -1.6871 H 0 0 0 0 0 0 -1.9458 1.4377 -0.5320 H 0 0 0 0 0 0 -2.0540 -0.9309 -0.0388 H 0 0 0 0 0 0 -1.2118 -0.1275 1.2630 H 0 0 0 0 0 0 0.2182 -2.2592 1.2405 C 0 0 0 0 0 0 0.5364 -1.7039 2.1262 H 0 0 0 0 0 0 0.9326 -3.0741 1.0802 H 0 0 0 0 0 0 -0.7445 -2.7272 1.4796 H 0 0 0 0 0 0 0.7329 0.4753 2.2340 H 0 0 0 0 0 0 1.5931 1.9864 2.1303 H 0 0 0 0 0 0 2.4908 0.4698 2.0915 H 0 0 0 0 0 0 2.7197 -1.3154 -0.0627 C 0 0 0 0 0 0 3.9713 -0.5002 -0.2475 C 0 0 0 0 0 0 3.9185 0.8186 -0.4264 C 0 0 0 0 0 0 2.6682 1.6184 -0.4880 C 0 0 2 0 0 0 2.7739 -2.1895 -0.7218 H 0 0 0 0 0 0 2.7390 -1.6865 0.9674 H 0 0 0 0 0 0 2.4457 1.7447 -1.5592 H 0 0 0 0 0 0 1.3808 -0.4153 -1.4445 H 0 0 0 0 0 0 4.9283 -1.0119 -0.1835 H 0 0 0 0 0 0 5.0567 1.7322 -0.5221 C 0 0 0 0 0 0 4.5626 2.9999 -0.3905 O 0 0 0 0 0 0 3.1881 2.9408 0.0364 C 0 0 0 0 0 0 2.6458 3.7871 -0.3967 H 0 0 0 0 0 0 3.1797 3.0429 1.1250 H 0 0 0 0 0 0 6.2241 1.4297 -0.7003 O 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 11 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 25 1 0 0 0 10 32 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 33 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 31 1 0 0 0 28 36 1 0 0 0 34 35 1 0 0 0 34 39 2 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M END > 48 > ETH_X_2_6.1 > 1 > 0 > 0 > 0 > 0 > 0 > 0 > 1 > 234.338 > 6.769 > 432.235 > 335.056 > 66.113 > 31.067 > 0.000 > 783.810 > 0.000 > 3.000 > 0.0584500 > 0.0000000 > 0.9511560 > 25.511 > 6.747 > 10.264 > 4.375 > 2.526 > -3.350 > -2.854 > -2.470 > 2338.590 > 0.076 > 1239.212 > -2.629 > 10.222 > 0.069 > 2 > 0.091 > 3 > 100.000 > 0.000 > 0.000 > 42.079 > 2 > 0 > 0 > 13 > 0 > 13 > 9 > 17 > 0.801799 $$$$ ETH_X_2_7 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.6911 1.0590 0.1049 C 0 0 2 0 0 0 0.3879 1.8783 -0.0939 C 0 0 0 0 0 0 -0.8298 1.0537 -0.5021 C 0 0 0 0 0 0 -1.0061 -0.2458 0.2916 C 0 0 1 0 0 0 0.2385 -1.1974 0.2022 C 0 0 0 0 0 0 -0.1233 -2.3064 -0.8345 C 0 0 0 0 0 0 -0.3465 -1.8758 -1.8174 H 0 0 0 0 0 0 -1.0070 -2.8721 -0.5150 H 0 0 0 0 0 0 0.6904 -3.0274 -0.9628 H 0 0 0 0 0 0 1.5118 -0.4410 -0.3504 C 0 0 2 0 0 0 2.1134 1.1614 1.5895 C 0 0 0 0 0 0 0.5262 2.6526 -0.8597 H 0 0 0 0 0 0 0.1488 2.4428 0.8156 H 0 0 0 0 0 0 -0.7499 0.8100 -1.5696 H 0 0 0 0 0 0 -1.7262 1.6796 -0.4035 H 0 0 0 0 0 0 -1.8600 -0.7407 -0.1972 H 0 0 0 0 0 0 0.4978 -1.9600 1.5219 C 0 0 0 0 0 0 0.8120 -1.3045 2.3353 H 0 0 0 0 0 0 1.2684 -2.7294 1.4029 H 0 0 0 0 0 0 -0.4000 -2.4935 1.8544 H 0 0 0 0 0 0 1.3736 0.7136 2.2529 H 0 0 0 0 0 0 2.2044 2.2050 1.9092 H 0 0 0 0 0 0 3.0725 0.6763 1.7919 H 0 0 0 0 0 0 2.8443 -1.2453 -0.2186 C 0 0 0 0 0 0 4.0661 -0.4917 -0.6711 C 0 0 0 0 0 0 4.0141 0.8131 -0.9340 C 0 0 0 0 0 0 2.7935 1.6539 -0.8313 C 0 0 2 0 0 0 2.7763 -2.1660 -0.8082 H 0 0 0 0 0 0 3.0208 -1.5384 0.8215 H 0 0 0 0 0 0 2.3873 1.7271 -1.8525 H 0 0 0 0 0 0 1.3442 -0.3730 -1.4393 H 0 0 0 0 0 0 5.0072 -1.0324 -0.7358 H 0 0 0 0 0 0 5.1407 1.6746 -1.2873 C 0 0 0 0 0 0 4.7140 2.9662 -1.1540 O 0 0 0 0 0 0 3.4350 2.9843 -0.4909 C 0 0 0 0 0 0 2.8492 3.8247 -0.8760 H 0 0 0 0 0 0 3.6208 3.1494 0.5739 H 0 0 0 0 0 0 6.2486 1.3164 -1.6486 O 0 0 0 0 0 0 -1.5145 0.0501 1.7024 C 0 0 0 0 0 0 -1.1650 0.9865 2.4060 O 0 0 0 0 0 0 -2.4346 -0.8924 2.0654 O 0 0 0 0 0 0 -2.9819 -0.7146 3.3736 C 0 0 0 0 0 0 -3.6968 -1.5220 3.5543 H 0 0 0 0 0 0 -3.5119 0.2406 3.4394 H 0 0 0 0 0 0 -2.1922 -0.7740 4.1290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 11 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 24 1 0 0 0 10 31 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 32 1 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 27 30 1 0 0 0 27 35 1 0 0 0 33 34 1 0 0 0 33 38 2 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 39 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 M END > 49 > ETH_X_2_7.1 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0 > 292.374 > 7.605 > 483.420 > 360.351 > 92.074 > 30.995 > 0.000 > 906.995 > 0.000 > 5.000 > 0.0637630 > 0.0000000 > 0.9373680 > 29.798 > 7.953 > 13.025 > 6.424 > 2.176 > -2.597 > -3.159 > -2.693 > 1326.678 > -0.195 > 671.498 > -3.011 > 10.236 > 0.078 > 3 > -0.129 > 3 > 95.580 > 0.000 > 0.000 > 69.353 > 4 > 0 > 0 > 13 > 0 > 13 > 9 > 21 > 0.720294 $$$$ ETH_X_2_8 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.5984 0.9835 0.0667 C 0 0 2 0 0 0 0.2703 1.7828 -0.1469 C 0 0 0 0 0 0 -0.9663 0.9280 -0.3948 C 0 0 0 0 0 0 -0.9711 -0.2976 0.4983 C 0 0 0 0 0 0 0.1698 -1.2861 0.1420 C 0 0 0 0 0 0 -0.3674 -2.2316 -0.9675 C 0 0 0 0 0 0 -0.6202 -1.6800 -1.8794 H 0 0 0 0 0 0 -1.2753 -2.7511 -0.6385 H 0 0 0 0 0 0 0.3575 -3.0036 -1.2382 H 0 0 0 0 0 0 1.4514 -0.5222 -0.4032 C 0 0 2 0 0 0 1.9486 1.0394 1.5816 C 0 0 0 0 0 0 0.3444 2.4920 -0.9784 H 0 0 0 0 0 0 0.0780 2.4155 0.7303 H 0 0 0 0 0 0 -1.0112 0.6338 -1.4497 H 0 0 0 0 0 0 -1.8626 1.5301 -0.2042 H 0 0 0 0 0 0 -1.9465 -0.7953 0.4231 H 0 0 0 0 0 0 -0.8920 0.0276 1.5431 H 0 0 0 0 0 0 0.4292 -2.1663 1.3838 C 0 0 0 0 0 0 0.8870 -1.6030 2.2006 H 0 0 0 0 0 0 1.0792 -3.0173 1.1594 H 0 0 0 0 0 0 -0.5099 -2.5842 1.7666 H 0 0 0 0 0 0 1.1882 0.5527 2.1952 H 0 0 0 0 0 0 2.0013 2.0714 1.9452 H 0 0 0 0 0 0 2.9090 0.5698 1.8117 H 0 0 0 0 0 0 2.7934 -1.2967 -0.2137 C 0 0 2 0 0 0 4.0113 -0.5131 -0.6017 C 0 0 0 0 0 0 3.9932 0.7976 -0.8850 C 0 0 0 0 0 0 2.7556 1.6446 -0.7947 C 0 0 1 0 0 0 2.8123 -2.4604 -1.0318 O 0 0 0 0 0 0 2.4285 -3.1905 -0.5200 H 0 0 0 0 0 0 2.9338 -1.6083 0.8269 H 0 0 0 0 0 0 2.3176 1.8131 -2.1535 O 0 0 0 0 0 0 2.1954 2.7759 -2.2935 H 0 0 0 0 0 0 1.2958 -0.4656 -1.4930 H 0 0 0 0 0 0 4.9358 -1.0818 -0.6883 H 0 0 0 0 0 0 5.2534 1.4026 -1.3769 C 0 0 0 0 0 0 5.1287 2.2464 -2.0764 H 0 0 0 0 0 0 6.3652 1.0170 -1.0346 O 0 0 0 0 0 0 3.1273 3.0394 -0.2728 C 0 0 0 0 0 0 3.5611 3.1000 0.7391 H 0 0 0 0 0 0 2.9680 4.0479 -0.9600 O 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 11 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 25 1 0 0 0 10 34 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 25 31 1 0 0 0 26 27 2 0 0 0 26 35 1 0 0 0 27 28 1 0 0 0 27 36 1 0 0 0 28 32 1 0 0 0 28 39 1 0 0 0 29 30 1 0 0 0 32 33 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 39 40 1 0 0 0 39 41 2 0 0 0 M END > 50 > ETH_X_2_8.1 > 0 > 0 > 0 > 0 > 0 > 4 > 0 > -2 > 266.336 > 6.068 > 471.527 > 280.563 > 169.121 > 21.842 > 0.000 > 849.921 > 1.000 > 5.450 > 0.0433180 > 0.0115580 > 0.9202610 > 25.500 > 8.013 > 13.140 > 8.103 > 1.254 > -2.402 > -2.578 > -2.926 > 246.673 > -1.009 > 108.970 > -4.175 > 10.414 > 0.295 > 2 > -0.226 > 3 > 77.101 > 0.000 > 0.000 > 97.747 > 4 > 0 > 0 > 10 > 0 > 10 > 8 > 19 > 0.07054 $$$$ ETH_X_2_10 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.6498 0.7772 0.2412 C 0 0 2 0 0 0 0.3819 1.6463 0.0143 C 0 0 0 0 0 0 -0.9208 0.8560 -0.1637 C 0 0 0 0 0 0 -0.9207 -0.4818 0.5658 C 0 0 0 0 0 0 0.2045 -1.4324 0.0728 C 0 0 0 0 0 0 1.4326 -0.6135 -0.4654 C 0 0 2 0 0 0 1.9417 0.6639 1.7545 C 0 0 0 0 0 0 0.4972 2.2795 -0.8759 H 0 0 0 0 0 0 -0.3624 -2.2873 -1.0911 C 0 0 0 0 0 0 -0.6959 -1.6595 -1.9247 H 0 0 0 0 0 0 -1.2238 -2.8811 -0.7635 H 0 0 0 0 0 0 0.3851 -2.9867 -1.4799 H 0 0 0 0 0 0 0.2556 2.3433 0.8536 H 0 0 0 0 0 0 -1.0928 0.6836 -1.2336 H 0 0 0 0 0 0 -1.7626 1.4677 0.1818 H 0 0 0 0 0 0 -1.9021 -0.9574 0.4411 H 0 0 0 0 0 0 0.5619 -2.4151 1.2063 C 0 0 0 0 0 0 1.0864 0.3015 2.3265 H 0 0 0 0 0 0 2.1959 1.6412 2.1843 H 0 0 0 0 0 0 2.7866 -0.0014 1.9622 H 0 0 0 0 0 0 2.7548 -1.4210 -0.5690 C 0 0 0 0 0 0 -0.8321 -0.2944 1.6418 H 0 0 0 0 0 0 1.0372 -1.9164 2.0539 H 0 0 0 0 0 0 1.2412 -3.2026 0.8624 H 0 0 0 0 0 0 -0.3379 -2.9136 1.5864 H 0 0 0 0 0 0 3.8343 -0.6579 -1.3618 C 0 0 1 0 0 0 3.5824 -0.8357 -2.7513 O 0 0 0 0 0 0 4.3949 -0.6099 -3.2335 H 0 0 0 0 0 0 4.8131 -1.0946 -1.1337 H 0 0 0 0 0 0 3.8189 0.8003 -1.0693 C 0 0 0 0 0 0 2.8704 1.4186 -0.3626 C 0 0 0 0 0 0 2.5684 -2.3825 -1.0608 H 0 0 0 0 0 0 3.1365 -1.6387 0.4351 H 0 0 0 0 0 0 1.1782 -0.3630 -1.5100 H 0 0 0 0 0 0 4.8618 1.7404 -1.5103 C 0 0 0 0 0 0 4.9190 1.8207 -2.5996 H 0 0 0 0 0 0 5.8457 1.4896 -1.1034 H 0 0 0 0 0 0 3.2719 2.8317 -0.2865 C 0 0 0 0 0 0 4.4421 2.9963 -0.9721 O 0 0 0 0 0 0 2.6688 3.7155 0.2992 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 17 1 0 0 0 6 21 1 0 0 0 6 34 1 0 0 0 7 18 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 21 26 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 30 31 2 0 0 0 30 35 1 0 0 0 31 38 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 39 1 0 0 0 38 39 1 0 0 0 38 40 2 0 0 0 M END > 51 > ETH_X_2_10.1 > 1 > 0 > 0 > 0 > 0 > 1 > 0 > 0 > 250.337 > 5.521 > 439.833 > 350.321 > 88.604 > 0.908 > 0.000 > 808.443 > 1.000 > 4.700 > 0.0376990 > 0.0106860 > 0.9542080 > 25.566 > 7.174 > 12.416 > 7.260 > 1.907 > -2.605 > -2.660 > -2.277 > 1431.100 > -0.146 > 728.804 > -3.053 > 10.416 > 0.485 > 2 > -0.056 > 3 > 94.593 > 0.000 > 0.000 > 59.885 > 3 > 0 > 0 > 13 > 0 > 13 > 9 > 18 > 0.562842 $$$$ ETH_X_2_11 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.7347 0.8226 0.3237 C 0 0 2 0 0 0 0.5300 1.7992 0.1940 C 0 0 0 0 0 0 -0.7930 1.1368 -0.2165 C 0 0 0 0 0 0 -1.0117 -0.2636 0.3842 C 0 0 2 0 0 0 0.1890 -1.1814 0.1450 C 0 0 0 0 0 0 1.4079 -0.4959 -0.4734 C 0 0 2 0 0 0 1.9991 0.5376 1.8250 C 0 0 0 0 0 0 0.7371 2.5808 -0.5491 H 0 0 0 0 0 0 0.3747 2.3308 1.1422 H 0 0 0 0 0 0 -0.8273 1.0739 -1.3131 H 0 0 0 0 0 0 -1.6205 1.7996 0.0673 H 0 0 0 0 0 0 -2.3243 -0.8395 -0.1643 C 0 0 0 0 0 0 -2.6051 -1.7666 0.3455 H 0 0 0 0 0 0 -2.2481 -1.0522 -1.2366 H 0 0 0 0 0 0 -3.1484 -0.1321 -0.0191 H 0 0 0 0 0 0 1.1218 0.1228 2.3308 H 0 0 0 0 0 0 2.2641 1.4560 2.3635 H 0 0 0 0 0 0 2.8262 -0.1664 1.9692 H 0 0 0 0 0 0 2.6715 -1.3733 -0.6800 C 0 0 0 0 0 0 -1.1241 -0.1395 1.4699 H 0 0 0 0 0 0 3.7792 -0.6171 -1.4375 C 0 0 1 0 0 0 3.4702 -0.6336 -2.8264 O 0 0 0 0 0 0 4.2800 -0.4134 -3.3160 H 0 0 0 0 0 0 4.7279 -1.1460 -1.2922 H 0 0 0 0 0 0 3.8868 0.8005 -1.0039 C 0 0 0 0 0 0 2.9976 1.4194 -0.2256 C 0 0 0 0 0 0 2.4067 -2.2716 -1.2522 H 0 0 0 0 0 0 3.0586 -1.7059 0.2908 H 0 0 0 0 0 0 1.0987 -0.2099 -1.4919 H 0 0 0 0 0 0 5.0032 1.6910 -1.3603 C 0 0 0 0 0 0 5.0608 1.8793 -2.4361 H 0 0 0 0 0 0 5.9646 1.3183 -0.9954 H 0 0 0 0 0 0 3.5181 2.7768 -0.0062 C 0 0 0 0 0 0 4.6935 2.9146 -0.6887 O 0 0 0 0 0 0 2.9951 3.6397 0.6792 O 0 0 0 0 0 0 0.1611 -2.4734 0.5179 C 0 0 0 0 0 0 -0.7135 -2.9097 0.9900 H 0 0 0 0 0 0 1.0042 -3.1413 0.3834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 36 2 0 0 0 6 19 1 0 0 0 6 29 1 0 0 0 7 16 1 0 0 0 7 17 1 0 0 0 7 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 34 1 0 0 0 33 34 1 0 0 0 33 35 2 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M END > 52 > ETH_X_2_11.1 > 0 > 0 > 0 > 0 > 0 > 1 > 0 > 0 > 248.321 > 5.178 > 445.091 > 330.748 > 89.877 > 24.466 > 0.000 > 809.682 > 1.000 > 4.700 > 0.0331090 > 0.0105600 > 0.9438990 > 25.841 > 7.276 > 12.470 > 7.442 > 1.864 > -2.682 > -2.686 > -2.556 > 1391.852 > -0.169 > 707.224 > -2.994 > 9.822 > 0.528 > 4 > -0.058 > 3 > 94.122 > 0.000 > 0.000 > 60.106 > 3 > 0 > 0 > 13 > 0 > 13 > 8 > 18 > 0.524047 $$$$ ETS_UY_027 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.5225 0.5730 0.0782 C 0 0 0 0 0 0 0.4854 1.4337 -0.2967 C 0 0 0 0 0 0 0.7044 2.4013 -0.7440 H 0 0 0 0 0 0 -0.8420 1.0511 -0.0967 C 0 0 0 0 0 0 -1.6486 1.7197 -0.3880 H 0 0 0 0 0 0 -1.1338 -0.1876 0.4761 C 0 0 0 0 0 0 -2.1722 -0.4696 0.6247 H 0 0 0 0 0 0 -0.0905 -1.0375 0.8460 C 0 0 0 0 0 0 -0.3588 -2.2556 1.4090 O 0 0 0 0 0 0 -1.3205 -2.3702 1.4795 H 0 0 0 0 0 0 1.2426 -0.6629 0.6496 C 0 0 0 0 0 0 2.2142 -1.5489 1.0374 O 0 0 0 0 0 0 3.5301 -1.2028 0.8545 C 0 0 0 0 0 0 3.9567 0.0001 0.2954 C 0 0 0 0 0 0 2.9250 0.9592 -0.1249 C 0 0 0 0 0 0 3.1787 2.0467 -0.6280 O 0 0 0 0 0 0 4.4601 -2.1598 1.2759 C 0 0 0 0 0 0 4.0926 -3.0876 1.7079 H 0 0 0 0 0 0 5.8308 -1.9229 1.1421 C 0 0 0 0 0 0 6.2803 -0.7239 0.5843 C 0 0 0 0 0 0 5.3284 0.2287 0.1653 C 0 0 0 0 0 0 5.8092 1.3945 -0.3779 O 0 0 0 0 0 0 6.7837 1.3104 -0.3575 H 0 0 0 0 0 0 6.7015 -2.8857 1.5673 O 0 0 0 0 0 0 6.2085 -3.6435 1.9236 H 0 0 0 0 0 0 8.6284 -1.1814 0.7526 C 0 0 0 0 0 0 9.5708 -0.6815 0.5070 H 0 0 0 0 0 0 8.6290 -1.3567 1.8329 H 0 0 0 0 0 0 8.6007 -2.1146 0.1816 H 0 0 0 0 0 0 7.5729 -0.3106 0.3710 O 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 26 30 1 0 0 0 M END > 53 > ETS_UY_027.1 > 0 > 0 > 0 > 0 > 0 > 4 > 0 > -2 > 274.229 > 5.152 > 466.566 > 87.819 > 165.894 > 212.852 > 0.000 > 785.794 > 2.000 > 4.500 > 0.0337740 > 0.0136400 > 0.8826550 > 24.758 > 8.683 > 13.870 > 9.897 > 1.336 > -2.611 > -3.806 > -4.446 > 264.682 > -1.097 > 117.593 > -3.443 > 8.721 > 0.641 > 4 > -0.252 > 3 > 78.133 > 0.000 > 0.000 > 100.012 > 6 > 0 > 0 > 14 > 0 > 14 > 0 > 20 > 0.241856 $$$$ ETS_UY_037_1 3D Structure written by MMmdl. 71 73 0 0 1 0 999 V2000 1.3292 0.8552 0.5259 C 0 0 0 0 0 0 0.0993 1.5482 0.5903 C 0 0 0 0 0 0 0.0527 2.9211 0.5715 O 0 0 0 0 0 0 0.9910 3.2186 0.5109 H 0 0 0 0 0 0 -1.1214 0.8850 0.6744 C 0 0 0 0 0 0 -2.0357 1.4714 0.7201 H 0 0 0 0 0 0 -1.1626 -0.5116 0.6990 C 0 0 0 0 0 0 -2.4935 -1.2002 0.7897 C 0 0 0 0 0 0 -2.6445 -1.8502 -0.0782 H 0 0 0 0 0 0 -3.3208 -0.4827 0.8098 H 0 0 0 0 0 0 -2.5509 -1.7947 1.7071 H 0 0 0 0 0 0 0.0528 -1.2146 0.6382 C 0 0 0 0 0 0 0.0737 -2.5895 0.6628 O 0 0 0 0 0 0 -0.8286 -2.9321 0.7554 H 0 0 0 0 0 0 1.3031 -0.5524 0.5496 C 0 0 0 0 0 0 2.5312 -1.2543 0.4839 C 0 0 0 0 0 0 2.4899 -2.3441 0.5028 H 0 0 0 0 0 0 3.7878 -0.6145 0.3953 C 0 0 0 0 0 0 3.7931 0.7772 0.3707 C 0 0 0 0 0 0 2.5837 1.4976 0.4373 C 0 0 0 0 0 0 2.5764 2.8857 0.4146 O 0 0 0 0 0 0 3.5276 3.1718 0.3519 H 0 0 0 0 0 0 5.0929 -1.4372 0.3229 C 0 0 0 0 0 0 5.0265 -2.4223 -0.9018 C 0 0 0 0 0 0 4.8316 -1.7462 -2.2445 C 0 0 0 0 0 0 3.8390 -1.3174 -2.3845 H 0 0 0 0 0 0 5.7126 -1.6274 -3.2573 C 0 0 0 0 0 0 7.1184 -2.1611 -3.2644 C 0 0 0 0 0 0 7.3843 -2.7158 -2.3633 H 0 0 0 0 0 0 7.8319 -1.3365 -3.3637 H 0 0 0 0 0 0 7.2574 -2.8394 -4.1129 H 0 0 0 0 0 0 5.3280 -0.9000 -4.5201 C 0 0 0 0 0 0 5.4015 -1.5712 -5.3820 H 0 0 0 0 0 0 5.9961 -0.0478 -4.6836 H 0 0 0 0 0 0 4.3032 -0.5153 -4.4853 H 0 0 0 0 0 0 4.1942 -3.1267 -0.7760 H 0 0 0 0 0 0 5.9159 -3.0593 -0.9246 H 0 0 0 0 0 0 5.2024 -2.2300 1.6808 C 0 0 0 0 0 0 6.2921 -3.2692 1.7963 C 0 0 0 0 0 0 7.2851 -2.8521 1.9632 H 0 0 0 0 0 0 6.1699 -4.6100 1.7443 C 0 0 0 0 0 0 4.8867 -5.3577 1.5113 C 0 0 0 0 0 0 4.0358 -4.7085 1.2943 H 0 0 0 0 0 0 4.6345 -5.9557 2.3931 H 0 0 0 0 0 0 4.9964 -6.0338 0.6565 H 0 0 0 0 0 0 7.3795 -5.4931 1.9099 C 0 0 0 0 0 0 7.5311 -6.1009 1.0118 H 0 0 0 0 0 0 7.2445 -6.1631 2.7654 H 0 0 0 0 0 0 8.2961 -4.9184 2.0800 H 0 0 0 0 0 0 4.2454 -2.7006 1.9292 H 0 0 0 0 0 0 5.3593 -1.5097 2.4981 H 0 0 0 0 0 0 6.3369 -0.5404 0.1637 C 0 0 0 0 0 0 7.5201 -1.2493 -0.0069 O 0 0 0 0 0 0 8.1647 -0.6851 -0.4660 H 0 0 0 0 0 0 6.3331 0.8037 0.1360 C 0 0 0 0 0 0 7.5661 1.6683 0.0027 C 0 0 0 0 0 0 7.9489 1.8551 -1.4418 C 0 0 0 0 0 0 7.1656 2.3206 -2.0430 H 0 0 0 0 0 0 9.1041 1.5296 -2.0546 C 0 0 0 0 0 0 10.3067 0.9123 -1.3962 C 0 0 0 0 0 0 10.1934 0.7722 -0.3197 H 0 0 0 0 0 0 11.1858 1.5477 -1.5480 H 0 0 0 0 0 0 10.5114 -0.0696 -1.8358 H 0 0 0 0 0 0 9.2798 1.7872 -3.5300 C 0 0 0 0 0 0 10.1152 2.4747 -3.6984 H 0 0 0 0 0 0 8.3879 2.2297 -3.9861 H 0 0 0 0 0 0 9.4887 0.8493 -4.0553 H 0 0 0 0 0 0 8.3764 1.2346 0.5964 H 0 0 0 0 0 0 7.4049 2.6569 0.4490 H 0 0 0 0 0 0 5.0522 1.5266 0.2612 C 0 0 0 0 0 0 4.9875 2.7551 0.2621 O 0 0 0 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 13 1 0 0 0 12 15 2 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 70 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 38 39 1 0 0 0 38 50 1 0 0 0 38 51 1 0 0 0 39 40 1 0 0 0 39 41 2 0 0 0 41 42 1 0 0 0 41 46 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 49 1 0 0 0 52 53 1 0 0 0 52 55 2 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 55 70 1 0 0 0 56 57 1 0 0 0 56 68 1 0 0 0 56 69 1 0 0 0 57 58 1 0 0 0 57 59 2 0 0 0 59 60 1 0 0 0 59 64 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 60 63 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 64 67 1 0 0 0 70 71 2 0 0 0 M END > 54 > ETS_UY_037_1.1 > 2 > 0 > 0 > 0 > 0 > 10 > 0 > -2 > 476.611 > 5.808 > 768.073 > 547.111 > 129.761 > 91.201 > 0.000 > 1504.676 > 3.000 > 4.000 > 0.0224170 > 0.0090200 > 0.8267820 > 48.513 > 14.336 > 22.693 > 9.199 > 5.873 > -6.747 > -7.852 > -4.770 > 582.607 > -1.305 > 275.898 > -2.630 > 7.926 > 0.974 > 15 > 1.328 > 1 > 100.000 > 0.000 > 0.000 > 93.560 > 5 > 1 > 2 > 14 > 0 > 14 > 1 > 35 > 0.0002 $$$$ ETS_UY_066 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.2472 1.2855 0.2370 C 0 0 0 0 0 0 0.0611 1.7101 0.8474 C 0 0 0 0 0 0 -0.0933 2.7766 0.9767 H 0 0 0 0 0 0 -0.8880 0.7766 1.2582 C 0 0 0 0 0 0 -2.0866 1.0557 1.8551 O 0 0 0 0 0 0 -0.6365 -0.5839 1.0628 C 0 0 0 0 0 0 -1.3843 -1.3024 1.3894 H 0 0 0 0 0 0 0.5563 -1.0101 0.4701 C 0 0 0 0 0 0 0.7732 -2.3507 0.3222 O 0 0 0 0 0 0 0.0262 -2.8535 0.6852 H 0 0 0 0 0 0 1.5091 -0.0761 0.0549 C 0 0 0 0 0 0 -2.3814 2.4251 2.1046 C 0 0 0 0 0 0 -3.3597 2.4726 2.5925 H 0 0 0 0 0 0 -2.4477 2.9906 1.1692 H 0 0 0 0 0 0 -1.6476 2.8695 2.7851 H 0 0 0 0 0 0 2.8073 -0.4531 -0.5340 C 0 0 0 0 0 0 3.1120 -1.6093 -0.8130 O 0 0 0 0 0 0 3.7931 0.6647 -0.7402 C 0 0 0 0 0 0 4.5305 0.3733 -1.4954 H 0 0 0 0 0 0 4.3181 0.8055 0.2126 H 0 0 0 0 0 0 3.0611 1.9375 -1.1410 C 0 0 1 0 0 0 2.4351 2.0208 -2.5285 C 0 0 0 0 0 0 3.8158 2.7360 -1.1215 H 0 0 0 0 0 0 2.1037 2.2931 -0.1284 O 0 0 0 0 0 0 2.5491 1.0069 -3.4916 C 0 0 0 0 0 0 3.0857 0.0836 -3.2882 H 0 0 0 0 0 0 1.9717 1.1541 -4.7571 C 0 0 0 0 0 0 2.0671 0.3568 -5.4900 H 0 0 0 0 0 0 1.2795 2.3176 -5.0840 C 0 0 0 0 0 0 0.8361 2.4296 -6.0698 H 0 0 0 0 0 0 1.1620 3.3381 -4.1455 C 0 0 0 0 0 0 0.6269 4.2500 -4.3970 H 0 0 0 0 0 0 1.7360 3.1912 -2.8808 C 0 0 0 0 0 0 1.6355 4.0027 -2.1620 H 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 25 2 0 0 0 22 33 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 33 34 1 0 0 0 M END > 55 > ETS_UY_066.1 > 0 > 0 > 0 > 0 > 0 > 2 > 0 > 0 > 270.284 > 4.319 > 464.103 > 134.395 > 78.821 > 250.886 > 0.000 > 828.476 > 0.000 > 3.250 > 0.0225200 > 0.0000000 > 0.9191870 > 28.113 > 8.554 > 11.109 > 5.839 > 2.866 > -2.985 > -4.135 > -4.036 > 1771.901 > -0.179 > 918.087 > -1.896 > 9.298 > 0.299 > 5 > 0.069 > 3 > 100.000 > 0.000 > 0.000 > 60.482 > 4 > 0 > 0 > 16 > 0 > 16 > 2 > 20 > 3.554821 $$$$ GEN25_31 3D Structure written by MMmdl. 45 50 0 0 1 0 999 V2000 1.4194 0.9704 -0.1913 C 0 0 0 0 0 0 0.1370 1.5458 -0.1065 C 0 0 0 0 0 0 -0.9820 0.7447 -0.3392 C 0 0 0 0 0 0 -0.8189 -0.6049 -0.6530 C 0 0 0 0 0 0 -1.9161 -1.3968 -0.8558 O 0 0 0 0 0 0 -2.6837 -0.8087 -0.7119 H 0 0 0 0 0 0 0.4437 -1.1687 -0.7706 C 0 0 0 0 0 0 0.5404 -2.2163 -1.0443 H 0 0 0 0 0 0 1.5810 -0.3784 -0.5498 C 0 0 0 0 0 0 -0.0637 2.9480 0.2387 C 0 0 0 0 0 0 0.7899 3.5736 0.4757 H 0 0 0 0 0 0 -1.3086 3.4310 0.2372 C 0 0 0 0 0 0 -1.4668 4.4802 0.4746 H 0 0 0 0 0 0 -2.5205 2.5944 -0.0971 C 0 0 0 0 0 0 -3.1448 3.0968 -1.4044 C 0 0 0 0 0 0 -2.4463 2.9801 -2.2419 H 0 0 0 0 0 0 -3.4333 4.1519 -1.3427 H 0 0 0 0 0 0 -4.0346 2.5106 -1.6627 H 0 0 0 0 0 0 -3.5420 2.7105 1.0409 C 0 0 0 0 0 0 -3.1292 2.3167 1.9776 H 0 0 0 0 0 0 -4.4369 2.1148 0.8250 H 0 0 0 0 0 0 -3.8526 3.7473 1.2110 H 0 0 0 0 0 0 -2.2773 1.1816 -0.2673 O 0 0 0 0 0 0 2.9554 -0.9834 -0.7186 C 0 0 2 0 0 0 4.1059 -0.0217 -0.3802 C 0 0 2 0 0 0 4.9387 -0.5737 0.0737 H 0 0 0 0 0 0 3.1180 -1.4354 -2.0902 O 0 0 0 0 0 0 3.0192 -1.8626 -0.0638 H 0 0 0 0 0 0 3.4267 0.7096 1.5410 H 0 0 0 0 0 0 4.4438 1.8422 0.6587 H 0 0 0 0 0 0 3.6503 1.0964 0.5380 C 0 0 0 0 0 0 2.4998 1.7852 0.0445 O 0 0 0 0 0 0 3.9381 -0.5041 -2.6637 C 0 0 0 0 0 0 4.2180 -0.3836 -3.9970 C 0 0 0 0 0 0 5.0728 0.6080 -4.4219 C 0 0 0 0 0 0 5.6700 1.5003 -3.5429 C 0 0 0 0 0 0 5.3930 1.3756 -2.1762 C 0 0 0 0 0 0 6.3405 2.2707 -3.9078 H 0 0 0 0 0 0 4.5221 0.3706 -1.7557 C 0 0 0 0 0 0 3.7450 -1.1385 -5.0195 O 0 0 0 0 0 0 4.3910 -0.5076 -6.1437 C 0 0 0 0 0 0 5.2493 0.5922 -5.7726 O 0 0 0 0 0 0 3.6200 -0.1348 -6.8280 H 0 0 0 0 0 0 4.9926 -1.2585 -6.6688 H 0 0 0 0 0 0 5.8602 2.0482 -1.4632 H 0 0 0 0 0 0 1 2 2 0 0 0 1 9 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 25 39 1 0 0 0 27 33 1 0 0 0 29 31 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 33 34 2 0 0 0 33 39 1 0 0 0 34 35 1 0 0 0 34 40 1 0 0 0 35 36 2 0 0 0 35 42 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 39 2 0 0 0 37 45 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 M END > 56 > GEN25_31.1 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 1 > 366.370 > 4.673 > 567.053 > 310.284 > 49.738 > 207.031 > 0.000 > 1028.967 > 1.000 > 4.500 > 0.0212260 > 0.0079360 > 0.8692460 > 36.360 > 9.880 > 15.847 > 8.507 > 3.767 > -4.836 > -5.976 > -4.635 > 3343.733 > 0.064 > 1823.821 > -1.611 > 8.668 > 0.328 > 3 > 0.518 > 3 > 100.000 > 0.000 > 0.000 > 64.529 > 6 > 0 > 0 > 24 > 0 > 24 > 5 > 27 > 0.131085 $$$$ GEN25_32 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 1.2360 0.9873 -0.2925 C 0 0 0 0 0 0 -0.0221 1.5978 -0.1323 C 0 0 0 0 0 0 -1.1710 0.8059 -0.1901 C 0 0 0 0 0 0 -1.0599 -0.5689 -0.4174 C 0 0 0 0 0 0 -2.1856 -1.3435 -0.4763 O 0 0 0 0 0 0 -2.9297 -0.7252 -0.3368 H 0 0 0 0 0 0 0.1746 -1.1768 -0.5946 C 0 0 0 0 0 0 0.2299 -2.2449 -0.7862 H 0 0 0 0 0 0 1.3236 -0.3895 -0.5354 C 0 0 0 0 0 0 -0.1677 3.0294 0.1005 C 0 0 0 0 0 0 0.7122 3.6629 0.1330 H 0 0 0 0 0 0 -1.3956 3.5260 0.2707 C 0 0 0 0 0 0 -1.5129 4.5925 0.4492 H 0 0 0 0 0 0 -2.6467 2.6808 0.2329 C 0 0 0 0 0 0 -3.5781 3.2043 -0.8669 C 0 0 0 0 0 0 -3.1064 3.1151 -1.8531 H 0 0 0 0 0 0 -3.8507 4.2538 -0.7100 H 0 0 0 0 0 0 -4.4999 2.6125 -0.9125 H 0 0 0 0 0 0 -3.3543 2.7596 1.5909 C 0 0 0 0 0 0 -2.7211 2.3472 2.3858 H 0 0 0 0 0 0 -4.2727 2.1607 1.5880 H 0 0 0 0 0 0 -3.6157 3.7891 1.8591 H 0 0 0 0 0 0 -2.4477 1.2773 -0.0425 O 0 0 0 0 0 0 2.6383 -0.9978 -0.7800 C 0 0 0 0 0 0 3.8546 -0.1030 -0.7156 C 0 0 2 0 0 0 4.6368 -0.6585 -0.1782 H 0 0 0 0 0 0 3.3783 0.7681 1.2196 H 0 0 0 0 0 0 4.3525 1.8092 0.1944 H 0 0 0 0 0 0 3.5247 1.0911 0.1791 C 0 0 0 0 0 0 2.3506 1.7886 -0.2425 O 0 0 0 0 0 0 4.9229 -0.8994 -2.8870 C 0 0 0 0 0 0 4.9180 -2.1975 -2.4532 O 0 0 0 0 0 0 4.0899 -2.3677 -1.9432 H 0 0 0 0 0 0 5.4657 -0.6301 -4.1300 C 0 0 0 0 0 0 5.4712 0.6435 -4.6424 C 0 0 0 0 0 0 4.9454 1.7080 -3.9456 C 0 0 0 0 0 0 4.4090 1.4625 -2.6758 C 0 0 0 0 0 0 4.9518 2.7073 -4.3664 H 0 0 0 0 0 0 4.3951 0.1618 -2.1158 C 0 0 0 0 0 0 6.0257 -1.5285 -4.9880 O 0 0 0 0 0 0 6.3922 -0.6726 -6.0867 C 0 0 0 0 0 0 6.0345 0.7084 -5.8788 O 0 0 0 0 0 0 5.8920 -1.0316 -6.9935 H 0 0 0 0 0 0 7.4764 -0.7359 -6.2356 H 0 0 0 0 0 0 4.0031 2.3135 -2.1336 H 0 0 0 0 0 0 2.7541 -2.1834 -1.1003 O 0 0 0 0 0 0 1 2 2 0 0 0 1 9 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 24 25 1 0 0 0 24 46 2 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 25 39 1 0 0 0 27 29 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 31 34 2 0 0 0 31 39 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 34 40 1 0 0 0 35 36 2 0 0 0 35 42 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 39 2 0 0 0 37 45 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 M END > 57 > GEN25_32.1 > 0 > 0 > 0 > 0 > 0 > 2 > 1 > 0 > 382.369 > 8.908 > 596.022 > 285.932 > 110.709 > 199.380 > 0.000 > 1077.591 > 2.000 > 6.500 > 0.0736340 > 0.0154230 > 0.8528490 > 37.591 > 10.890 > 19.748 > 12.153 > 2.711 > -4.521 > -5.475 > -4.864 > 883.169 > -0.572 > 432.544 > -2.665 > 8.882 > 0.992 > 3 > 0.222 > 3 > 95.550 > 0.000 > 0.000 > 95.282 > 7 > 0 > 0 > 23 > 0 > 23 > 4 > 28 > 0.024872 $$$$ GEN25_33 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 1.2172 0.9776 -0.1118 C 0 0 0 0 0 0 -0.0452 1.5506 0.0111 C 0 0 0 0 0 0 -0.1432 2.6249 0.1450 H 0 0 0 0 0 0 -1.1900 0.7479 -0.0268 C 0 0 0 0 0 0 -1.0841 -0.6367 -0.2023 C 0 0 0 0 0 0 0.1895 -1.2044 -0.3506 C 0 0 0 0 0 0 0.2997 -2.5608 -0.5518 O 0 0 0 0 0 0 1.2549 -2.7713 -0.6864 H 0 0 0 0 0 0 1.3317 -0.3945 -0.3074 C 0 0 0 0 0 0 2.6634 -0.9654 -0.5287 C 0 0 0 0 0 0 3.8475 -0.0282 -0.5478 C 0 0 2 0 0 0 4.6745 -0.5350 -0.0305 H 0 0 0 0 0 0 3.4090 0.8876 1.3761 H 0 0 0 0 0 0 4.3043 1.9314 0.2831 H 0 0 0 0 0 0 3.5039 1.1838 0.3219 C 0 0 0 0 0 0 2.2871 1.8285 -0.0684 O 0 0 0 0 0 0 4.8248 -0.8542 -2.7487 C 0 0 0 0 0 0 4.9090 -2.1342 -2.2730 O 0 0 0 0 0 0 4.1349 -2.3227 -1.6959 H 0 0 0 0 0 0 5.2708 -0.6083 -4.0341 C 0 0 0 0 0 0 5.1967 0.6464 -4.5864 C 0 0 0 0 0 0 4.6823 1.7155 -3.8891 C 0 0 0 0 0 0 4.2369 1.4933 -2.5803 C 0 0 0 0 0 0 4.6253 2.7002 -4.3396 H 0 0 0 0 0 0 4.3041 0.2116 -1.9808 C 0 0 0 0 0 0 5.7986 -1.5178 -4.9001 O 0 0 0 0 0 0 6.0557 -0.6894 -6.0497 C 0 0 0 0 0 0 5.6710 0.6871 -5.8604 O 0 0 0 0 0 0 5.5019 -1.0937 -6.9049 H 0 0 0 0 0 0 7.1275 -0.7261 -6.2770 H 0 0 0 0 0 0 3.8354 2.3479 -2.0405 H 0 0 0 0 0 0 2.7808 -2.1695 -0.7785 O 0 0 0 0 0 0 -2.3753 1.4134 0.1141 O 0 0 0 0 0 0 -3.6090 0.6658 0.1076 C 0 0 0 0 0 0 -4.4604 1.2515 -1.0254 C 0 0 0 0 0 0 -3.9716 1.1061 -1.9964 H 0 0 0 0 0 0 -4.5832 2.3341 -0.9023 H 0 0 0 0 0 0 -5.4557 0.7957 -1.0700 H 0 0 0 0 0 0 -4.2863 0.9378 1.4562 C 0 0 0 0 0 0 -3.6711 0.5657 2.2843 H 0 0 0 0 0 0 -5.2734 0.4671 1.5230 H 0 0 0 0 0 0 -4.4068 2.0148 1.6227 H 0 0 0 0 0 0 -3.4741 -0.8253 -0.0908 C 0 0 0 0 0 0 -4.3860 -1.4174 -0.1138 H 0 0 0 0 0 0 -2.2982 -1.4406 -0.2380 C 0 0 0 0 0 0 -2.2259 -2.5134 -0.3809 H 0 0 0 0 0 0 1 2 2 0 0 0 1 9 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 9 2 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 25 1 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 20 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 25 2 0 0 0 23 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 39 1 0 0 0 34 43 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 45 46 1 0 0 0 M END > 58 > GEN25_33.1 > 0 > 0 > 0 > 0 > 0 > 2 > 1 > 0 > 382.369 > 4.795 > 580.316 > 286.939 > 88.767 > 204.610 > 0.000 > 1059.364 > 1.000 > 5.500 > 0.0217070 > 0.0094780 > 0.8660250 > 36.912 > 10.410 > 16.742 > 9.552 > 3.274 > -4.555 > -5.908 > -4.676 > 1426.012 > -0.346 > 726.004 > -2.243 > 8.964 > 1.035 > 3 > 0.363 > 3 > 100.000 > 0.000 > 0.000 > 91.747 > 7 > 0 > 0 > 23 > 0 > 23 > 4 > 28 > 0.060986 $$$$ GEN25_34 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.4121 0.5713 -0.7807 C 0 0 0 0 0 0 0.2148 1.3076 -0.8124 C 0 0 0 0 0 0 -0.9843 0.6839 -0.4438 C 0 0 0 0 0 0 -0.9907 -0.6500 -0.0281 C 0 0 0 0 0 0 -1.9229 -1.1272 0.2607 H 0 0 0 0 0 0 0.2006 -1.3623 0.0290 C 0 0 0 0 0 0 0.1426 -2.6584 0.4699 O 0 0 0 0 0 0 1.0698 -3.0028 0.4774 H 0 0 0 0 0 0 1.4020 -0.7550 -0.3438 C 0 0 0 0 0 0 0.1877 2.7046 -1.2263 C 0 0 0 0 0 0 1.1090 3.2046 -1.5054 H 0 0 0 0 0 0 -0.9855 3.3399 -1.2444 C 0 0 0 0 0 0 -1.0137 4.3834 -1.5482 H 0 0 0 0 0 0 -2.2921 2.6817 -0.8643 C 0 0 2 0 0 0 -3.2972 2.7578 -2.0392 C 0 0 0 0 0 0 -2.8773 1.9370 -3.2669 C 0 0 0 0 0 0 -3.8627 2.1052 -4.3914 C 0 0 0 0 0 0 -4.7824 1.5324 -4.2703 H 0 0 0 0 0 0 -3.7184 2.8536 -5.5025 C 0 0 0 0 0 0 -4.7971 2.8809 -6.5535 C 0 0 0 0 0 0 -5.6422 2.2320 -6.3009 H 0 0 0 0 0 0 -4.3965 2.5442 -7.5153 H 0 0 0 0 0 0 -5.1841 3.8981 -6.6742 H 0 0 0 0 0 0 -2.5312 3.7229 -5.8114 C 0 0 0 0 0 0 -1.8274 3.8096 -4.9804 H 0 0 0 0 0 0 -2.8619 4.7394 -6.0511 H 0 0 0 0 0 0 -1.9881 3.3253 -6.6748 H 0 0 0 0 0 0 -2.8406 0.8712 -3.0106 H 0 0 0 0 0 0 -1.8660 2.2000 -3.5885 H 0 0 0 0 0 0 -3.4491 3.8062 -2.3308 H 0 0 0 0 0 0 -4.2722 2.3803 -1.7001 H 0 0 0 0 0 0 -2.8756 3.4317 0.3436 C 0 0 0 0 0 0 -2.2040 3.3641 1.2082 H 0 0 0 0 0 0 -3.8261 2.9852 0.6589 H 0 0 0 0 0 0 -3.0493 4.4913 0.1254 H 0 0 0 0 0 0 -2.2056 1.2984 -0.4636 O 0 0 0 0 0 0 2.6735 -1.4957 -0.2408 C 0 0 0 0 0 0 3.9361 -0.7253 -0.5699 C 0 0 1 0 0 0 5.1216 -1.5509 -1.0321 C 0 0 0 0 0 0 4.1917 -0.2203 0.3725 H 0 0 0 0 0 0 3.5790 0.3133 -1.6294 C 0 0 0 0 0 0 3.2420 -0.1469 -2.5691 H 0 0 0 0 0 0 4.4512 0.9293 -1.8775 H 0 0 0 0 0 0 2.5693 1.2086 -1.1558 O 0 0 0 0 0 0 2.6277 -2.6556 0.1646 O 0 0 0 0 0 0 4.9821 -2.7233 -1.7944 C 0 0 0 0 0 0 3.9951 -3.1078 -2.0453 H 0 0 0 0 0 0 6.1036 -3.4380 -2.2525 C 0 0 0 0 0 0 5.9280 -4.3408 -2.8294 H 0 0 0 0 0 0 7.3917 -2.9844 -1.9721 C 0 0 0 0 0 0 8.5694 -3.5673 -2.3587 O 0 0 0 0 0 0 8.4627 -4.7718 -3.1095 C 0 0 0 0 0 0 9.4769 -5.1158 -3.3340 H 0 0 0 0 0 0 7.9512 -4.5988 -4.0622 H 0 0 0 0 0 0 7.9656 -5.5563 -2.5292 H 0 0 0 0 0 0 7.5323 -1.8129 -1.2321 C 0 0 0 0 0 0 8.7771 -1.3090 -0.9440 O 0 0 0 0 0 0 9.3998 -1.9445 -1.3534 H 0 0 0 0 0 0 6.4219 -1.1077 -0.7728 C 0 0 0 0 0 0 6.6356 0.0517 -0.0763 O 0 0 0 0 0 0 7.6112 0.1316 -0.0357 H 0 0 0 0 0 0 1 2 2 0 0 0 1 9 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 2 0 0 0 7 8 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 37 38 1 0 0 0 37 45 2 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 39 46 2 0 0 0 39 59 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 50 51 1 0 0 0 50 56 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 52 55 1 0 0 0 56 57 1 0 0 0 56 59 2 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 M END > 59 > GEN25_34.1 > 1 > 0 > 0 > 0 > 0 > 7 > 0 > -2 > 452.503 > 6.438 > 760.107 > 420.911 > 155.851 > 183.345 > 0.000 > 1382.945 > 2.000 > 5.500 > 0.0299700 > 0.0102330 > 0.7897570 > 46.448 > 13.997 > 21.585 > 10.658 > 4.629 > -6.822 > -7.146 > -5.808 > 329.582 > -1.524 > 149.048 > -3.074 > 8.691 > 0.497 > 8 > 0.938 > 1 > 100.000 > 0.000 > 0.000 > 104.816 > 7 > 0 > 2 > 20 > 0 > 20 > 3 > 33 > 5.8e-05 $$$$ GEN25_35 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.4502 -0.0208 0.0646 C 0 0 0 0 0 0 0.4036 0.8916 0.1631 C 0 0 0 0 0 0 -0.2517 1.3329 -0.9905 C 0 0 0 0 0 0 0.1330 0.8690 -2.2537 C 0 0 0 0 0 0 1.1705 -0.0669 -2.3432 C 0 0 0 0 0 0 1.8226 -0.5097 -1.1845 C 0 0 0 0 0 0 1.5287 -0.5536 -3.5792 O 0 0 0 0 0 0 -1.6149 2.1676 -3.2565 C 0 0 0 0 0 0 -2.1344 2.5499 -4.1313 H 0 0 0 0 0 0 2.2299 -1.2371 -3.4326 H 0 0 0 0 0 0 -2.1604 2.5279 -1.8921 C 0 0 2 0 0 0 -3.4527 1.7337 -1.5657 C 0 0 0 0 0 0 -2.3689 4.0469 -1.8284 C 0 0 0 0 0 0 -0.5446 1.3892 -3.4331 C 0 0 0 0 0 0 -0.1761 1.1303 -4.4198 H 0 0 0 0 0 0 -4.6148 1.7846 -2.5682 C 0 0 0 0 0 0 -5.3664 3.0848 -2.5640 C 0 0 0 0 0 0 -5.7299 3.3790 -1.5788 H 0 0 0 0 0 0 -5.6511 3.8901 -3.6060 C 0 0 0 0 0 0 -6.4299 5.1632 -3.3940 C 0 0 0 0 0 0 -6.7034 5.3161 -2.3447 H 0 0 0 0 0 0 -7.3556 5.1432 -3.9785 H 0 0 0 0 0 0 -5.8363 6.0272 -3.7107 H 0 0 0 0 0 0 -5.2548 3.6469 -5.0356 C 0 0 0 0 0 0 -4.7069 2.7153 -5.1876 H 0 0 0 0 0 0 -4.6162 4.4625 -5.3911 H 0 0 0 0 0 0 -6.1462 3.6061 -5.6706 H 0 0 0 0 0 0 -5.3347 1.0083 -2.2765 H 0 0 0 0 0 0 -4.2666 1.4964 -3.5620 H 0 0 0 0 0 0 -3.8132 2.0318 -0.5707 H 0 0 0 0 0 0 -3.1770 0.6755 -1.4454 H 0 0 0 0 0 0 -2.9532 4.4334 -2.6674 H 0 0 0 0 0 0 -1.4038 4.5694 -1.8339 H 0 0 0 0 0 0 -2.8648 4.3350 -0.8941 H 0 0 0 0 0 0 -1.2478 2.2498 -0.7947 O 0 0 0 0 0 0 2.8805 -1.5303 -1.2647 C 0 0 0 0 0 0 3.5242 -1.9529 0.0406 C 0 0 1 0 0 0 4.9589 -2.4095 -0.1137 C 0 0 0 0 0 0 2.9083 -2.7912 0.3964 H 0 0 0 0 0 0 3.4051 -0.8071 1.0463 C 0 0 0 0 0 0 3.9832 0.0824 0.7652 H 0 0 0 0 0 0 3.7831 -1.1271 2.0246 H 0 0 0 0 0 0 2.0389 -0.4190 1.2351 O 0 0 0 0 0 0 3.1168 -2.0238 -2.3666 O 0 0 0 0 0 0 5.3391 -3.6904 0.3237 C 0 0 0 0 0 0 4.5989 -4.3620 0.7559 H 0 0 0 0 0 0 6.6682 -4.1341 0.2202 C 0 0 0 0 0 0 6.8993 -5.1332 0.5760 H 0 0 0 0 0 0 7.6454 -3.3022 -0.3237 C 0 0 0 0 0 0 8.9751 -3.5924 -0.4789 O 0 0 0 0 0 0 9.4070 -4.8643 -0.0068 C 0 0 0 0 0 0 10.4839 -4.9385 -0.1860 H 0 0 0 0 0 0 9.2406 -4.9628 1.0711 H 0 0 0 0 0 0 8.9204 -5.6751 -0.5588 H 0 0 0 0 0 0 7.2650 -2.0351 -0.7630 C 0 0 0 0 0 0 8.1846 -1.1743 -1.3086 O 0 0 0 0 0 0 9.0265 -1.6737 -1.2889 H 0 0 0 0 0 0 5.9488 -1.5925 -0.6601 C 0 0 0 0 0 0 5.6535 -0.3319 -1.1035 O 0 0 0 0 0 0 6.5063 0.0010 -1.4552 H 0 0 0 0 0 0 0.1011 1.2683 1.1364 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 61 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 14 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 35 1 0 0 0 12 16 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 36 37 1 0 0 0 36 44 2 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 38 45 2 0 0 0 38 58 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 47 48 1 0 0 0 47 49 2 0 0 0 49 50 1 0 0 0 49 55 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 1 0 0 0 55 56 1 0 0 0 55 58 2 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 M END > 60 > GEN25_35.1 > 0 > 0 > 0 > 0 > 0 > 7 > 0 > -2 > 452.503 > 5.414 > 738.558 > 410.171 > 137.594 > 190.794 > 0.000 > 1356.824 > 2.000 > 5.500 > 0.0216040 > 0.0105320 > 0.8025320 > 45.473 > 13.629 > 21.101 > 10.533 > 4.607 > -6.443 > -7.146 > -5.637 > 491.016 > -1.283 > 229.330 > -2.711 > 8.606 > 0.439 > 8 > 0.876 > 1 > 100.000 > 0.000 > 0.000 > 102.080 > 7 > 0 > 2 > 20 > 0 > 20 > 3 > 33 > 0.000317 $$$$ GEN25_36 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.5642 0.8293 -0.1338 C 0 0 0 0 0 0 0.4460 1.6747 -0.2526 C 0 0 0 0 0 0 -0.7720 1.2794 0.3087 C 0 0 0 0 0 0 -0.8736 0.0696 0.9956 C 0 0 0 0 0 0 0.2380 -0.7615 1.1190 C 0 0 0 0 0 0 0.1414 -1.7028 1.6560 H 0 0 0 0 0 0 1.4679 -0.3872 0.5618 C 0 0 0 0 0 0 -1.8241 -0.2266 1.4321 H 0 0 0 0 0 0 0.5176 2.9492 -0.9573 C 0 0 0 0 0 0 -0.6054 3.6534 -1.1126 C 0 0 0 0 0 0 -1.9459 3.2012 -0.5799 C 0 0 2 0 0 0 -1.9244 2.0119 0.2360 O 0 0 0 0 0 0 -2.9432 2.9623 -1.7400 C 0 0 0 0 0 0 -2.4951 4.3121 0.3300 C 0 0 0 0 0 0 1.4656 3.2948 -1.3544 H 0 0 0 0 0 0 -0.5656 4.5949 -1.6544 H 0 0 0 0 0 0 -2.5892 1.7600 -2.6268 C 0 0 0 0 0 0 -3.0182 3.8682 -2.3573 H 0 0 0 0 0 0 -3.9430 2.7840 -1.3196 H 0 0 0 0 0 0 -1.8282 4.4843 1.1837 H 0 0 0 0 0 0 -3.4657 4.0267 0.7530 H 0 0 0 0 0 0 -2.6195 5.2596 -0.2060 H 0 0 0 0 0 0 -3.5466 1.6391 -3.7811 C 0 0 0 0 0 0 -2.6559 0.8339 -2.0432 H 0 0 0 0 0 0 -1.5549 1.8223 -2.9729 H 0 0 0 0 0 0 -3.2968 1.8721 -5.0842 C 0 0 0 0 0 0 -4.5452 1.3043 -3.4987 H 0 0 0 0 0 0 -4.3722 1.6606 -6.1177 C 0 0 0 0 0 0 -1.9889 2.3570 -5.6459 C 0 0 0 0 0 0 -5.3079 1.2987 -5.6786 H 0 0 0 0 0 0 -4.0459 0.9222 -6.8575 H 0 0 0 0 0 0 -4.5906 2.6000 -6.6361 H 0 0 0 0 0 0 -1.2657 2.6477 -4.8810 H 0 0 0 0 0 0 -2.1540 3.2395 -6.2736 H 0 0 0 0 0 0 -1.5325 1.5767 -6.2635 H 0 0 0 0 0 0 2.6472 -1.3103 0.7074 C 0 0 0 0 0 0 2.7381 -1.6352 1.7521 H 0 0 0 0 0 0 2.4487 -2.2079 0.1108 H 0 0 0 0 0 0 3.9475 -0.6255 0.2780 C 0 0 2 0 0 0 3.6942 0.2315 -0.9635 C 0 0 0 0 0 0 2.7435 1.2642 -0.6916 O 0 0 0 0 0 0 5.1032 -1.5973 0.1427 C 0 0 0 0 0 0 4.1961 0.0891 1.0784 H 0 0 0 0 0 0 3.3376 -0.3407 -1.8264 H 0 0 0 0 0 0 4.6217 0.7261 -1.2749 H 0 0 0 0 0 0 5.2873 -2.4993 -0.9108 C 0 0 0 0 0 0 6.4270 -3.3217 -0.9896 C 0 0 0 0 0 0 7.4030 -3.2919 0.0017 C 0 0 0 0 0 0 7.2135 -2.4171 1.0747 C 0 0 0 0 0 0 7.9571 -2.3741 1.8682 H 0 0 0 0 0 0 6.0893 -1.5845 1.1447 C 0 0 0 0 0 0 6.0009 -0.9129 1.9976 H 0 0 0 0 0 0 4.4017 -2.6699 -1.9470 O 0 0 0 0 0 0 3.5125 -2.4076 -1.6606 H 0 0 0 0 0 0 6.5027 -4.1441 -2.0849 O 0 0 0 0 0 0 5.6953 -3.9288 -2.5979 H 0 0 0 0 0 0 8.5570 -4.0182 0.0888 O 0 0 0 0 0 0 8.8649 -4.9098 -0.9724 C 0 0 0 0 0 0 9.8276 -5.3768 -0.7409 H 0 0 0 0 0 0 8.9850 -4.3760 -1.9205 H 0 0 0 0 0 0 8.1254 -5.7137 -1.0432 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 2 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 36 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 17 1 0 0 0 13 18 1 0 0 0 13 19 1 0 0 0 14 20 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 23 26 2 0 0 0 23 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 28 32 1 0 0 0 29 33 1 0 0 0 29 34 1 0 0 0 29 35 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 39 40 1 0 0 0 39 42 1 0 0 0 39 43 1 0 0 0 40 41 1 0 0 0 40 44 1 0 0 0 40 45 1 0 0 0 42 46 2 0 0 0 42 51 1 0 0 0 46 47 1 0 0 0 46 53 1 0 0 0 47 48 2 0 0 0 47 55 1 0 0 0 48 49 1 0 0 0 48 57 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 58 61 1 0 0 0 M END > 61 > GEN25_36.1 > 1 > 0 > 0 > 0 > 0 > 6 > 0 > 0 > 422.520 > 1.658 > 743.024 > 454.963 > 58.597 > 229.465 > 0.000 > 1360.735 > 2.000 > 3.750 > 0.0020200 > 0.0071370 > 0.7992410 > 46.641 > 13.393 > 19.987 > 8.766 > 5.926 > -7.267 > -7.142 > -5.875 > 2755.669 > -0.410 > 1479.733 > -1.215 > 8.821 > 0.278 > 8 > 1.250 > 1 > 100.000 > 0.000 > 0.000 > 57.104 > 5 > 1 > 2 > 20 > 0 > 20 > 4 > 31 > 0.001391 $$$$ GEN25_37 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 1.4440 0.8478 -0.7640 C 0 0 0 0 0 0 0.3408 1.6727 -0.6476 C 0 0 0 0 0 0 -0.9404 1.1512 -0.7236 C 0 0 0 0 0 0 -1.1754 -0.1983 -0.9085 C 0 0 0 0 0 0 -0.0720 -1.0484 -1.0183 C 0 0 0 0 0 0 1.2302 -0.5246 -0.9360 C 0 0 0 0 0 0 -2.1880 -0.5842 -0.9608 H 0 0 0 0 0 0 0.2712 3.1301 -0.3972 C 0 0 0 0 0 0 0.8777 3.7105 -1.0994 H 0 0 0 0 0 0 0.5855 3.3583 0.6262 H 0 0 0 0 0 0 -1.2330 3.3641 -0.6388 C 0 0 1 0 0 0 -1.3761 3.7351 -1.6643 H 0 0 0 0 0 0 -1.9294 2.0880 -0.5797 O 0 0 0 0 0 0 -1.8589 4.3274 0.3504 C 0 0 0 0 0 0 -2.1354 3.7742 1.7292 C 0 0 0 0 0 0 -2.5359 4.7990 2.6292 O 0 0 0 0 0 0 -2.8335 4.3653 3.4466 H 0 0 0 0 0 0 -1.2399 3.3025 2.1445 H 0 0 0 0 0 0 -2.9379 3.0310 1.6799 H 0 0 0 0 0 0 2.4037 -1.4238 -0.9866 C 0 0 0 0 0 0 3.7304 -0.7777 -0.6055 C 0 0 2 0 0 0 3.6976 0.6005 -1.2821 C 0 0 1 0 0 0 2.6833 1.4199 -0.6833 O 0 0 0 0 0 0 4.9911 -1.5686 -0.9278 C 0 0 0 0 0 0 3.7087 -0.6530 0.4875 H 0 0 0 0 0 0 3.4830 0.5156 -2.3594 H 0 0 0 0 0 0 5.0346 1.3123 -1.1204 C 0 0 0 0 0 0 4.9762 2.3330 -1.5172 H 0 0 0 0 0 0 6.1220 0.5297 -1.8422 C 0 0 0 0 0 0 5.9826 0.6174 -2.9269 H 0 0 0 0 0 0 7.0941 0.9741 -1.5964 H 0 0 0 0 0 0 5.2751 1.4177 -0.0541 H 0 0 0 0 0 0 2.2430 -2.6053 -1.2689 O 0 0 0 0 0 0 5.0879 -2.9324 -0.5810 C 0 0 0 0 0 0 4.2308 -3.4014 -0.1063 H 0 0 0 0 0 0 6.2447 -3.6837 -0.8364 C 0 0 0 0 0 0 7.3529 -3.0380 -1.3985 C 0 0 0 0 0 0 7.2765 -1.6846 -1.7383 C 0 0 0 0 0 0 8.1440 -1.2081 -2.1911 H 0 0 0 0 0 0 6.1190 -0.9352 -1.4824 C 0 0 0 0 0 0 6.3614 -5.0240 -0.5772 O 0 0 0 0 0 0 5.1776 -5.7342 -0.2351 C 0 0 0 0 0 0 5.4309 -6.7975 -0.1829 H 0 0 0 0 0 0 4.4034 -5.6147 -1.0004 H 0 0 0 0 0 0 4.8121 -5.4324 0.7517 H 0 0 0 0 0 0 8.5461 -3.6375 -1.7155 O 0 0 0 0 0 0 9.0967 -4.4370 -0.6720 C 0 0 0 0 0 0 10.1865 -4.4009 -0.7680 H 0 0 0 0 0 0 8.7918 -5.4805 -0.7930 H 0 0 0 0 0 0 8.8405 -4.0668 0.3274 H 0 0 0 0 0 0 -0.2276 -2.1170 -1.1527 H 0 0 0 0 0 0 -2.1473 5.5909 -0.0131 C 0 0 0 0 0 0 -2.6017 6.2891 0.6850 H 0 0 0 0 0 0 -1.9439 5.9639 -1.0117 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 51 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 52 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 20 21 1 0 0 0 20 33 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 27 1 0 0 0 24 34 2 0 0 0 24 40 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 40 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 37 2 0 0 0 36 41 1 0 0 0 37 38 1 0 0 0 37 46 1 0 0 0 38 39 1 0 0 0 38 40 2 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M END > 62 > GEN25_37.1 > 0 > 0 > 0 > 0 > 0 > 5 > 0 > 0 > 408.450 > 3.022 > 676.543 > 420.247 > 76.740 > 179.556 > 0.000 > 1235.535 > 1.000 > 6.700 > 0.0073920 > 0.0099030 > 0.8230760 > 41.796 > 11.731 > 18.606 > 10.052 > 3.911 > -5.304 > -5.706 > -5.251 > 1854.267 > -0.493 > 964.301 > -1.821 > 8.830 > 0.521 > 7 > 0.445 > 3 > 100.000 > 0.000 > 0.000 > 75.517 > 6 > 0 > 1 > 21 > 0 > 21 > 6 > 30 > 0.030619 $$$$ GEN25_38 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 1.4361 0.8329 -0.6700 C 0 0 0 0 0 0 0.3330 1.6618 -0.5865 C 0 0 0 0 0 0 -0.9468 1.1432 -0.7004 C 0 0 0 0 0 0 -1.1803 -0.2058 -0.8888 C 0 0 0 0 0 0 -0.0766 -1.0588 -0.9674 C 0 0 0 0 0 0 1.2248 -0.5391 -0.8495 C 0 0 0 0 0 0 -2.1920 -0.5889 -0.9706 H 0 0 0 0 0 0 0.2575 3.1203 -0.3418 C 0 0 0 0 0 0 0.8933 3.6982 -1.0196 H 0 0 0 0 0 0 0.5305 3.3486 0.6933 H 0 0 0 0 0 0 -1.2355 3.3566 -0.6450 C 0 0 1 0 0 0 -1.3371 3.7096 -1.6819 H 0 0 0 0 0 0 -1.9371 2.0832 -0.5908 O 0 0 0 0 0 0 -1.8991 4.3378 0.3012 C 0 0 0 0 0 0 -2.2157 3.8133 1.6825 C 0 0 0 0 0 0 -2.6771 4.8491 2.5400 O 0 0 0 0 0 0 -2.9185 4.4335 3.3848 H 0 0 0 0 0 0 -1.3246 3.3765 2.1429 H 0 0 0 0 0 0 -2.9966 3.0483 1.6246 H 0 0 0 0 0 0 2.3970 -1.4432 -0.8874 C 0 0 0 0 0 0 3.7378 -0.8018 -0.4940 C 0 0 2 0 0 0 3.6997 0.5941 -1.1527 C 0 0 1 0 0 0 2.6757 1.3975 -0.5415 O 0 0 0 0 0 0 4.9904 -1.5814 -0.8797 C 0 0 0 0 0 0 3.7836 -0.6781 0.9341 O 0 0 0 0 0 0 3.2757 0.1161 1.1811 H 0 0 0 0 0 0 3.4890 0.5225 -2.2319 H 0 0 0 0 0 0 5.0320 1.3139 -0.9827 C 0 0 0 0 0 0 4.9638 2.3419 -1.3584 H 0 0 0 0 0 0 6.1162 0.5519 -1.7326 C 0 0 0 0 0 0 5.9792 0.6880 -2.8128 H 0 0 0 0 0 0 7.0908 0.9789 -1.4668 H 0 0 0 0 0 0 5.2844 1.4017 0.0820 H 0 0 0 0 0 0 2.2301 -2.6166 -1.2022 O 0 0 0 0 0 0 5.0926 -2.9609 -0.5955 C 0 0 0 0 0 0 4.2489 -3.4415 -0.1077 H 0 0 0 0 0 0 6.2362 -3.7055 -0.9178 C 0 0 0 0 0 0 7.3280 -3.0409 -1.4893 C 0 0 0 0 0 0 7.2501 -1.6733 -1.7667 C 0 0 0 0 0 0 8.1068 -1.1822 -2.2244 H 0 0 0 0 0 0 6.1063 -0.9291 -1.4413 C 0 0 0 0 0 0 6.3556 -5.0560 -0.7201 O 0 0 0 0 0 0 5.1954 -5.7673 -0.3071 C 0 0 0 0 0 0 5.4473 -6.8320 -0.2876 H 0 0 0 0 0 0 4.3717 -5.6344 -1.0165 H 0 0 0 0 0 0 4.8990 -5.4789 0.7066 H 0 0 0 0 0 0 8.5057 -3.6340 -1.8707 O 0 0 0 0 0 0 9.0938 -4.4589 -0.8679 C 0 0 0 0 0 0 10.1794 -4.4192 -1.0021 H 0 0 0 0 0 0 8.7846 -5.4992 -1.0038 H 0 0 0 0 0 0 8.8734 -4.1147 0.1492 H 0 0 0 0 0 0 -0.2322 -2.1267 -1.1083 H 0 0 0 0 0 0 -2.1865 5.5899 -0.1009 C 0 0 0 0 0 0 -2.6696 6.3001 0.5653 H 0 0 0 0 0 0 -1.9532 5.9407 -1.1009 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 52 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 53 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 20 21 1 0 0 0 20 34 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 28 1 0 0 0 24 35 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 41 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 37 38 2 0 0 0 37 42 1 0 0 0 38 39 1 0 0 0 38 47 1 0 0 0 39 40 1 0 0 0 39 41 2 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 51 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M END > 63 > GEN25_38.1 > 0 > 0 > 0 > 0 > 0 > 6 > 0 > -1 > 424.449 > 3.200 > 678.860 > 399.786 > 106.477 > 172.596 > 0.000 > 1252.931 > 2.000 > 7.450 > 0.0081740 > 0.0155200 > 0.8279480 > 41.784 > 12.275 > 20.600 > 12.195 > 3.395 > -4.952 > -5.698 > -5.139 > 968.675 > -0.834 > 477.980 > -2.298 > 8.838 > 0.660 > 7 > 0.311 > 3 > 100.000 > 0.000 > 0.000 > 93.201 > 7 > 0 > 1 > 21 > 0 > 21 > 6 > 31 > 0.023871 $$$$ GEN25_39 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.2037 0.9807 -0.5623 C 0 0 0 0 0 0 0.3285 1.6762 -1.3892 H 0 0 0 0 0 0 -0.0790 1.4858 0.7093 C 0 0 0 0 0 0 -0.1852 2.8567 0.7969 O 0 0 0 0 0 0 1.1078 3.4350 0.9855 C 0 0 0 0 0 0 0.9692 4.4979 1.2046 H 0 0 0 0 0 0 1.7081 3.3532 0.0731 H 0 0 0 0 0 0 1.6387 2.9815 1.8303 H 0 0 0 0 0 0 -0.3103 0.6467 1.8334 C 0 0 0 0 0 0 -0.1905 -0.7589 1.6195 C 0 0 0 0 0 0 0.1281 -1.2758 0.3162 C 0 0 0 0 0 0 0.2365 -2.7420 0.0832 C 0 0 0 0 0 0 0.3206 -0.3908 -0.7726 C 0 0 0 0 0 0 0.6263 -0.8858 -2.1628 C 0 0 0 0 0 0 -0.2266 -1.4394 -2.5675 H 0 0 0 0 0 0 1.5144 -1.5255 -2.1613 H 0 0 0 0 0 0 0.8335 -0.0557 -2.8471 H 0 0 0 0 0 0 -0.8871 -3.4664 -0.3508 C 0 0 0 0 0 0 -2.0713 -2.8012 -0.5461 O 0 0 0 0 0 0 -2.7530 -3.4267 -0.8393 H 0 0 0 0 0 0 -0.8222 -4.8346 -0.6054 C 0 0 0 0 0 0 -1.7068 -5.3418 -0.9716 H 0 0 0 0 0 0 0.3719 -5.5280 -0.3977 C 0 0 0 0 0 0 0.5402 -6.8596 -0.6832 O 0 0 0 0 0 0 -0.5859 -7.5950 -1.1441 C 0 0 0 0 0 0 -0.9342 -7.2175 -2.1110 H 0 0 0 0 0 0 -1.3909 -7.5925 -0.4019 H 0 0 0 0 0 0 -0.2701 -8.6328 -1.2875 H 0 0 0 0 0 0 1.5103 -4.8512 0.0993 C 0 0 0 0 0 0 1.4528 -3.4452 0.2789 C 0 0 0 0 0 0 2.8030 -5.6239 0.3764 C 0 0 2 0 0 0 3.0981 -6.1178 -0.5586 H 0 0 0 0 0 0 2.6212 -6.6812 1.4775 C 0 0 0 0 0 0 3.5601 -7.2143 1.6708 H 0 0 0 0 0 0 1.8826 -7.4433 1.2158 H 0 0 0 0 0 0 2.2943 -6.2226 2.4190 H 0 0 0 0 0 0 3.9480 -4.8157 0.8332 N 0 0 0 0 0 0 4.8137 -5.3121 0.6263 H 0 0 0 0 0 0 3.9913 -3.4616 0.2962 C 0 0 1 0 0 0 4.2719 -3.4219 -1.2092 C 0 0 0 0 0 0 5.2122 -3.9346 -1.4404 H 0 0 0 0 0 0 4.3689 -2.3854 -1.5504 H 0 0 0 0 0 0 3.4809 -3.8915 -1.8021 H 0 0 0 0 0 0 4.8290 -2.9478 0.7848 H 0 0 0 0 0 0 2.7121 -2.7154 0.6973 C 0 0 0 0 0 0 2.7526 -1.7145 0.2541 H 0 0 0 0 0 0 2.6831 -2.5906 1.7878 H 0 0 0 0 0 0 -0.6538 1.1183 3.1464 C 0 0 0 0 0 0 -0.7743 2.4798 3.3092 O 0 0 0 0 0 0 -1.2613 2.9766 4.5483 C 0 0 0 0 0 0 -1.3638 4.0620 4.4546 H 0 0 0 0 0 0 -0.5497 2.7802 5.3566 H 0 0 0 0 0 0 -2.2508 2.5689 4.7799 H 0 0 0 0 0 0 -0.8429 0.2212 4.2033 C 0 0 0 0 0 0 -1.0876 0.5530 5.2064 H 0 0 0 0 0 0 -0.7165 -1.1419 3.9915 C 0 0 0 0 0 0 -0.8659 -1.8389 4.8119 H 0 0 0 0 0 0 -0.4010 -1.6184 2.7233 C 0 0 0 0 0 0 -0.3218 -2.6983 2.6098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 13 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 58 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 12 18 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 30 45 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 39 44 1 0 0 0 39 45 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 48 49 1 0 0 0 48 54 2 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 56 57 1 0 0 0 56 58 2 0 0 0 58 59 1 0 0 0 M END > 64 > GEN25_39.1 > 0 > 1 > 0 > 0 > 0 > 5 > 0 > 1 > 407.508 > 2.974 > 680.610 > 492.049 > 52.263 > 136.298 > 0.000 > 1278.901 > 2.000 > 4.500 > 0.0069170 > 0.0093500 > 0.8371910 > 43.119 > 11.867 > 19.210 > 8.899 > 4.533 > -4.857 > -5.567 > -5.543 > 789.198 > 0.164 > 423.740 > -3.585 > 8.032 > 0.455 > 7 > 0.951 > 3 > 100.000 > 0.000 > 0.000 > 52.375 > 5 > 0 > 1 > 20 > 0 > 20 > 3 > 30 > 0.001474 $$$$ GEN25_40 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.5492 1.0464 -0.7446 C 0 0 0 0 0 0 0.1997 1.5330 0.5408 C 0 0 0 0 0 0 0.0998 2.8824 0.7939 O 0 0 0 0 0 0 1.3145 3.3598 1.3760 C 0 0 0 0 0 0 1.2511 4.4505 1.4325 H 0 0 0 0 0 0 2.1876 3.1025 0.7657 H 0 0 0 0 0 0 1.4368 2.9746 2.3940 H 0 0 0 0 0 0 -0.1266 0.6804 1.5967 C 0 0 0 0 0 0 -0.4277 1.1117 2.5487 H 0 0 0 0 0 0 -0.0767 -0.7032 1.4337 C 0 0 0 0 0 0 -0.4475 -1.5827 2.6000 C 0 0 0 0 0 0 -0.7004 -0.9892 3.4855 H 0 0 0 0 0 0 0.3887 -2.2320 2.8763 H 0 0 0 0 0 0 -1.3236 -2.1923 2.3573 H 0 0 0 0 0 0 0.3018 -1.2407 0.1785 C 0 0 0 0 0 0 0.3409 -2.7176 0.0056 C 0 0 0 0 0 0 0.6156 -0.3650 -0.9170 C 0 0 0 0 0 0 -0.7997 -3.3965 -0.4569 C 0 0 0 0 0 0 -1.9325 -2.6745 -0.7368 O 0 0 0 0 0 0 -2.6367 -3.2730 -1.0329 H 0 0 0 0 0 0 -0.8001 -4.7752 -0.6561 C 0 0 0 0 0 0 -1.6932 -5.2485 -1.0461 H 0 0 0 0 0 0 0.3417 -5.5234 -0.3614 C 0 0 0 0 0 0 0.4478 -6.8731 -0.5846 O 0 0 0 0 0 0 -0.6860 -7.5600 -1.0982 C 0 0 0 0 0 0 -0.9509 -7.1937 -2.0954 H 0 0 0 0 0 0 -1.5348 -7.4915 -0.4100 H 0 0 0 0 0 0 -0.4204 -8.6173 -1.1930 H 0 0 0 0 0 0 1.4911 -4.8898 0.1663 C 0 0 0 0 0 0 1.5055 -3.4765 0.2868 C 0 0 0 0 0 0 2.7224 -5.7199 0.5406 C 0 0 2 0 0 0 3.0341 -6.2697 -0.3570 H 0 0 0 0 0 0 2.4265 -6.7162 1.6732 C 0 0 0 0 0 0 3.3226 -7.2917 1.9358 H 0 0 0 0 0 0 1.6587 -7.4468 1.4054 H 0 0 0 0 0 0 2.0812 -6.1995 2.5772 H 0 0 0 0 0 0 3.8877 -4.9560 1.0221 N 0 0 0 0 0 0 4.7324 -5.5085 0.8809 H 0 0 0 0 0 0 4.0358 -3.6331 0.4292 C 0 0 1 0 0 0 4.3887 -3.6780 -1.0608 C 0 0 0 0 0 0 5.3069 -4.2534 -1.2229 H 0 0 0 0 0 0 4.5627 -2.6653 -1.4408 H 0 0 0 0 0 0 3.6002 -4.1282 -1.6717 H 0 0 0 0 0 0 4.8778 -3.1448 0.9362 H 0 0 0 0 0 0 2.7844 -2.7989 0.7329 C 0 0 0 0 0 0 2.9029 -1.8242 0.2474 H 0 0 0 0 0 0 2.7134 -2.6207 1.8138 H 0 0 0 0 0 0 0.9988 -0.8619 -2.1902 C 0 0 0 0 0 0 1.0659 -1.9341 -2.3670 H 0 0 0 0 0 0 1.3114 -0.0262 -3.2616 C 0 0 0 0 0 0 1.6112 -0.4511 -4.2154 H 0 0 0 0 0 0 1.2355 1.3448 -3.1003 C 0 0 0 0 0 0 1.4840 2.0056 -3.9253 H 0 0 0 0 0 0 0.8372 1.8727 -1.8705 C 0 0 0 0 0 0 0.8007 3.2465 -1.7802 O 0 0 0 0 0 0 -0.4623 3.7341 -2.2371 C 0 0 0 0 0 0 -0.5041 4.8059 -2.0216 H 0 0 0 0 0 0 -1.2974 3.2509 -1.7176 H 0 0 0 0 0 0 -0.5623 3.6021 -3.3198 H 0 0 0 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 16 18 2 0 0 0 16 30 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 30 45 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 39 44 1 0 0 0 39 45 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 52 54 2 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 59 1 0 0 0 M END > 65 > GEN25_40.1 > 0 > 1 > 0 > 0 > 0 > 5 > 0 > 1 > 407.508 > 4.175 > 672.092 > 488.534 > 52.613 > 130.945 > 0.000 > 1275.730 > 2.000 > 4.500 > 0.0136620 > 0.0094690 > 0.8463990 > 42.941 > 11.800 > 19.269 > 8.844 > 4.509 > -4.707 > -5.567 > -5.368 > 783.201 > 0.171 > 420.261 > -3.610 > 8.262 > 0.640 > 7 > 0.946 > 3 > 100.000 > 0.000 > 0.000 > 53.351 > 5 > 0 > 1 > 20 > 0 > 20 > 3 > 30 > 0.001962 $$$$ GEN25_41 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.6886 1.0428 -0.7569 C 0 0 0 0 0 0 0.3447 1.5186 0.5384 C 0 0 0 0 0 0 0.2756 2.8658 0.8109 O 0 0 0 0 0 0 1.4984 3.3069 1.4043 C 0 0 0 0 0 0 1.4588 4.3978 1.4781 H 0 0 0 0 0 0 1.6087 2.9029 2.4163 H 0 0 0 0 0 0 2.3674 3.0401 0.7924 H 0 0 0 0 0 0 -0.0050 0.6572 1.5782 C 0 0 0 0 0 0 -0.2986 1.0563 2.5448 H 0 0 0 0 0 0 0.0167 -0.7127 1.3706 C 0 0 0 0 0 0 -0.2592 -1.3778 2.1867 H 0 0 0 0 0 0 0.3792 -1.2435 0.1208 C 0 0 0 0 0 0 0.3661 -2.7205 -0.0275 C 0 0 0 0 0 0 0.7203 -0.3663 -0.9557 C 0 0 0 0 0 0 -0.8070 -3.3695 -0.4819 C 0 0 0 0 0 0 -1.8716 -2.5473 -0.7697 O 0 0 0 0 0 0 -3.0646 -3.1413 -1.2633 C 0 0 0 0 0 0 -3.7856 -2.3388 -1.4465 H 0 0 0 0 0 0 -3.5031 -3.8190 -0.5236 H 0 0 0 0 0 0 -2.8871 -3.6518 -2.2155 H 0 0 0 0 0 0 -0.8343 -4.7616 -0.6162 C 0 0 0 0 0 0 -1.7333 -5.2477 -0.9709 H 0 0 0 0 0 0 0.2877 -5.5310 -0.2959 C 0 0 0 0 0 0 0.3522 -6.8975 -0.4116 O 0 0 0 0 0 0 -0.8088 -7.5831 -0.8631 C 0 0 0 0 0 0 -1.0737 -7.2819 -1.8818 H 0 0 0 0 0 0 -1.6470 -7.4371 -0.1739 H 0 0 0 0 0 0 -0.5779 -8.6525 -0.8829 H 0 0 0 0 0 0 1.4594 -4.9068 0.1749 C 0 0 0 0 0 0 1.5097 -3.4993 0.2869 C 0 0 0 0 0 0 2.6737 -5.7578 0.4914 C 0 0 0 0 0 0 3.0807 -6.1504 -0.4485 H 0 0 0 0 0 0 2.3638 -6.6157 1.0992 H 0 0 0 0 0 0 3.7332 -5.0765 1.2408 N 0 0 0 0 0 0 4.5729 -5.6539 1.2242 H 0 0 0 0 0 0 4.0272 -3.7441 0.7116 C 0 0 1 0 0 0 4.6191 -3.7737 -0.7023 C 0 0 0 0 0 0 5.5007 -4.4229 -0.7414 H 0 0 0 0 0 0 4.9375 -2.7687 -1.0009 H 0 0 0 0 0 0 3.9039 -4.1265 -1.4521 H 0 0 0 0 0 0 4.7930 -3.3003 1.3605 H 0 0 0 0 0 0 2.7789 -2.8505 0.8074 C 0 0 0 0 0 0 2.9824 -1.9161 0.2724 H 0 0 0 0 0 0 2.6057 -2.5965 1.8619 H 0 0 0 0 0 0 1.0949 -0.8596 -2.2322 C 0 0 0 0 0 0 1.1208 -1.9344 -2.4092 H 0 0 0 0 0 0 1.4493 -0.0213 -3.2956 C 0 0 0 0 0 0 1.8225 -0.5971 -4.6285 C 0 0 0 0 0 0 2.4863 0.0795 -5.1769 H 0 0 0 0 0 0 0.9226 -0.7697 -5.2269 H 0 0 0 0 0 0 2.3559 -1.5459 -4.5074 H 0 0 0 0 0 0 1.3917 1.3532 -3.1064 C 0 0 0 0 0 0 1.6507 2.0315 -3.9152 H 0 0 0 0 0 0 1.0002 1.8746 -1.8696 C 0 0 0 0 0 0 0.9930 3.2476 -1.7617 O 0 0 0 0 0 0 -0.2583 3.7676 -2.2152 C 0 0 0 0 0 0 -0.2778 4.8373 -1.9864 H 0 0 0 0 0 0 -1.1048 3.2960 -1.7036 H 0 0 0 0 0 0 -0.3584 3.6513 -3.2997 H 0 0 0 0 0 0 1 2 2 0 0 0 1 14 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 13 15 2 0 0 0 13 30 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 30 42 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 41 1 0 0 0 36 42 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 45 46 1 0 0 0 45 47 2 0 0 0 47 48 1 0 0 0 47 52 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 51 1 0 0 0 52 53 1 0 0 0 52 54 2 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 59 1 0 0 0 M END > 66 > GEN25_41.1 > 0 > 1 > 0 > 0 > 0 > 5 > 0 > 1 > 407.508 > 3.921 > 699.974 > 567.363 > 26.347 > 106.264 > 0.000 > 1307.773 > 1.000 > 4.500 > 0.0117540 > 0.0064290 > 0.8262370 > 43.987 > 11.518 > 17.915 > 7.100 > 5.036 > -5.333 > -5.661 > -5.577 > 1389.798 > 0.403 > 781.166 > -3.213 > 8.257 > 0.626 > 7 > 1.092 > 3 > 100.000 > 0.000 > 0.000 > 42.721 > 5 > 1 > 1 > 20 > 0 > 20 > 3 > 30 > 0.001158 $$$$ GEN25_42 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 0.5618 0.9608 -0.5920 C 0 0 0 0 0 0 0.2688 1.4793 0.6700 C 0 0 0 0 0 0 -0.0511 0.6481 1.7741 C 0 0 0 0 0 0 -0.0091 -0.7592 1.5741 C 0 0 0 0 0 0 0.3149 -1.2901 0.2784 C 0 0 0 0 0 0 0.5937 -0.4164 -0.8025 C 0 0 0 0 0 0 0.2410 2.8516 0.7733 O 0 0 0 0 0 0 0.3317 -2.7623 0.0425 C 0 0 0 0 0 0 1.5566 3.3470 1.0313 C 0 0 0 0 0 0 1.4740 4.4166 1.2460 H 0 0 0 0 0 0 2.0121 2.8610 1.9014 H 0 0 0 0 0 0 -0.8597 -3.4149 -0.3515 C 0 0 0 0 0 0 -0.8737 -4.8000 -0.5262 C 0 0 0 0 0 0 0.2869 -5.5571 -0.3358 C 0 0 0 0 0 0 1.5038 -4.9260 0.0106 C 0 0 0 0 0 0 1.5179 -3.5262 0.2237 C 0 0 0 0 0 0 -1.9604 -2.6066 -0.5140 O 0 0 0 0 0 0 -1.7959 -5.2930 -0.8033 H 0 0 0 0 0 0 0.3307 -6.9253 -0.4441 O 0 0 0 0 0 0 -3.1724 -3.2023 -0.9564 C 0 0 0 0 0 0 -0.8737 -7.6168 -0.7476 C 0 0 0 0 0 0 -1.2533 -7.3329 -1.7346 H 0 0 0 0 0 0 -1.6277 -7.4589 0.0305 H 0 0 0 0 0 0 -0.6455 -8.6866 -0.7758 H 0 0 0 0 0 0 2.7853 -5.7596 0.1546 C 0 0 2 0 0 0 2.5138 -6.6115 0.7942 H 0 0 0 0 0 0 3.8502 -5.0611 0.8994 N 0 0 0 0 0 0 4.0704 -3.6615 0.5297 C 0 0 2 0 0 0 2.7745 -2.8683 0.7643 C 0 0 0 0 0 0 3.2293 -6.3460 -1.2025 C 0 0 0 0 0 0 3.4388 -5.5762 -1.9476 H 0 0 0 0 0 0 2.4578 -6.9889 -1.6379 H 0 0 0 0 0 0 4.1179 -6.9768 -1.1032 H 0 0 0 0 0 0 4.6246 -3.3899 -0.8746 C 0 0 0 0 0 0 4.8075 -3.2434 1.2299 H 0 0 0 0 0 0 2.9020 -1.8654 0.3420 H 0 0 0 0 0 0 2.6307 -2.7476 1.8469 H 0 0 0 0 0 0 5.0769 -5.8242 1.0819 C 0 0 0 0 0 0 4.8564 -6.8284 1.4609 H 0 0 0 0 0 0 5.7153 -5.3464 1.8335 H 0 0 0 0 0 0 5.6619 -5.9249 0.1628 H 0 0 0 0 0 0 5.4857 -4.0233 -1.1059 H 0 0 0 0 0 0 4.9670 -2.3504 -0.9422 H 0 0 0 0 0 0 3.8701 -3.5201 -1.6547 H 0 0 0 0 0 0 2.1976 3.2268 0.1514 H 0 0 0 0 0 0 0.7597 1.6478 -1.4117 H 0 0 0 0 0 0 0.9112 -0.9312 -2.1828 C 0 0 0 0 0 0 1.1316 -0.1117 -2.8757 H 0 0 0 0 0 0 0.0590 -1.4828 -2.5918 H 0 0 0 0 0 0 1.7935 -1.5783 -2.1601 H 0 0 0 0 0 0 -0.4130 1.1258 3.0651 C 0 0 0 0 0 0 -0.6626 0.2632 4.1344 C 0 0 0 0 0 0 -0.6094 -1.1083 3.9485 C 0 0 0 0 0 0 -0.2968 -1.6036 2.6823 C 0 0 0 0 0 0 -0.4696 2.4737 3.3405 O 0 0 0 0 0 0 -0.8979 0.6678 5.1148 H 0 0 0 0 0 0 -0.8812 -1.8524 5.0632 O 0 0 0 0 0 0 -0.8038 -3.2670 4.9336 C 0 0 0 0 0 0 -1.0273 -3.7043 5.9115 H 0 0 0 0 0 0 0.2055 -3.5839 4.6504 H 0 0 0 0 0 0 -1.5505 -3.6393 4.2245 H 0 0 0 0 0 0 -0.2662 -2.6791 2.5353 H 0 0 0 0 0 0 -1.8163 2.9398 3.2356 C 0 0 0 0 0 0 -1.7998 4.0303 3.3223 H 0 0 0 0 0 0 -2.4305 2.5444 4.0517 H 0 0 0 0 0 0 -2.2610 2.6833 2.2675 H 0 0 0 0 0 0 -3.9159 -2.4065 -1.0628 H 0 0 0 0 0 0 -3.5528 -3.9152 -0.2177 H 0 0 0 0 0 0 -3.0474 -3.6734 -1.9369 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 54 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 47 1 0 0 0 7 9 1 0 0 0 8 12 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 45 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 29 1 0 0 0 17 20 1 0 0 0 19 21 1 0 0 0 20 67 1 0 0 0 20 68 1 0 0 0 20 69 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 30 1 0 0 0 27 28 1 0 0 0 27 38 1 0 0 0 28 29 1 0 0 0 28 34 1 0 0 0 28 35 1 0 0 0 29 36 1 0 0 0 29 37 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 34 42 1 0 0 0 34 43 1 0 0 0 34 44 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 51 52 2 0 0 0 51 55 1 0 0 0 52 53 1 0 0 0 52 56 1 0 0 0 53 54 2 0 0 0 53 57 1 0 0 0 54 62 1 0 0 0 55 63 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 58 61 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 63 66 1 0 0 0 M END > 67 > GEN25_42.1 > 2 > 1 > 0 > 0 > 0 > 6 > 0 > 2 > 465.588 > 4.531 > 755.974 > 678.565 > 3.435 > 73.974 > 0.000 > 1458.031 > 0.000 > 5.750 > 0.0140830 > 0.0000000 > 0.8225630 > 49.050 > 12.250 > 18.787 > 6.405 > 5.543 > -5.336 > -6.250 > -5.482 > 2292.059 > 0.567 > 1341.501 > -2.809 > 8.177 > 0.594 > 9 > 1.058 > 3 > 100.000 > 0.000 > 0.000 > 38.895 > 6 > 1 > 1 > 20 > 0 > 20 > 3 > 34 > 0.003337 $$$$ GEN25_43 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 0.6591 1.0205 -0.6538 C 0 0 0 0 0 0 0.3413 1.4901 0.6499 C 0 0 0 0 0 0 0.0018 0.6304 1.6977 C 0 0 0 0 0 0 -0.2755 1.0566 2.6593 H 0 0 0 0 0 0 0.0102 -0.7504 1.5164 C 0 0 0 0 0 0 -0.3770 -1.6338 2.6742 C 0 0 0 0 0 0 -0.5150 -1.0527 3.5927 H 0 0 0 0 0 0 0.4030 -2.3726 2.8806 H 0 0 0 0 0 0 -1.3219 -2.1448 2.4643 H 0 0 0 0 0 0 0.3490 -1.2773 0.2469 C 0 0 0 0 0 0 0.6673 -0.3931 -0.8421 C 0 0 0 0 0 0 0.2838 2.8362 0.9378 O 0 0 0 0 0 0 0.3461 -2.7559 0.0505 C 0 0 0 0 0 0 1.5117 3.2609 1.5328 C 0 0 0 0 0 0 1.4883 4.3524 1.6035 H 0 0 0 0 0 0 1.6134 2.8585 2.5464 H 0 0 0 0 0 0 -0.8534 -3.4059 -0.3226 C 0 0 0 0 0 0 -0.8800 -4.7942 -0.4695 C 0 0 0 0 0 0 0.2755 -5.5577 -0.2738 C 0 0 0 0 0 0 1.5006 -4.9305 0.0502 C 0 0 0 0 0 0 1.5279 -3.5268 0.2359 C 0 0 0 0 0 0 -1.9470 -2.5914 -0.5017 O 0 0 0 0 0 0 -1.8084 -5.2842 -0.7303 H 0 0 0 0 0 0 0.3064 -6.9283 -0.3551 O 0 0 0 0 0 0 -3.1747 -3.1905 -0.8939 C 0 0 0 0 0 0 -0.9000 -7.6132 -0.6658 C 0 0 0 0 0 0 -1.2685 -7.3333 -1.6580 H 0 0 0 0 0 0 -1.6598 -7.4446 0.1043 H 0 0 0 0 0 0 -0.6792 -8.6848 -0.6845 H 0 0 0 0 0 0 2.7767 -5.7719 0.1977 C 0 0 2 0 0 0 2.5057 -6.6068 0.8594 H 0 0 0 0 0 0 3.8575 -5.0665 0.9133 N 0 0 0 0 0 0 4.0829 -3.6770 0.5105 C 0 0 2 0 0 0 2.7969 -2.8689 0.7471 C 0 0 0 0 0 0 3.1998 -6.3924 -1.1512 C 0 0 0 0 0 0 3.4101 -5.6413 -1.9148 H 0 0 0 0 0 0 2.4172 -7.0360 -1.5650 H 0 0 0 0 0 0 4.0824 -7.0309 -1.0474 H 0 0 0 0 0 0 4.6174 -3.4388 -0.9076 C 0 0 0 0 0 0 4.8337 -3.2501 1.1906 H 0 0 0 0 0 0 2.9280 -1.8755 0.3043 H 0 0 0 0 0 0 2.6696 -2.7257 1.8289 H 0 0 0 0 0 0 5.0813 -5.8352 1.0927 C 0 0 0 0 0 0 4.8593 -6.8299 1.4949 H 0 0 0 0 0 0 5.7342 -5.3473 1.8253 H 0 0 0 0 0 0 5.6521 -5.9583 0.1674 H 0 0 0 0 0 0 5.4699 -4.0837 -1.1389 H 0 0 0 0 0 0 4.9666 -2.4037 -1.0021 H 0 0 0 0 0 0 3.8498 -3.5790 -1.6732 H 0 0 0 0 0 0 2.3787 2.9793 0.9245 H 0 0 0 0 0 0 -3.9148 -2.3922 -1.0048 H 0 0 0 0 0 0 -3.5410 -3.8780 -0.1246 H 0 0 0 0 0 0 -3.0787 -3.6912 -1.8629 H 0 0 0 0 0 0 0.9936 -0.8906 -2.1261 C 0 0 0 0 0 0 1.0116 -1.9618 -2.3192 H 0 0 0 0 0 0 1.3047 -0.0551 -3.1939 C 0 0 0 0 0 0 1.5559 -0.4805 -4.1619 H 0 0 0 0 0 0 1.2913 1.3186 -3.0188 C 0 0 0 0 0 0 1.5498 1.9378 -3.8708 H 0 0 0 0 0 0 0.9626 1.8662 -1.7739 C 0 0 0 0 0 0 0.9395 3.2255 -1.5582 O 0 0 0 0 0 0 0.9265 4.0856 -2.6898 C 0 0 0 0 0 0 0.7424 5.1033 -2.3321 H 0 0 0 0 0 0 0.1189 3.8259 -3.3824 H 0 0 0 0 0 0 1.8986 4.0828 -3.1928 H 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 60 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 54 1 0 0 0 12 14 1 0 0 0 13 17 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 50 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 34 1 0 0 0 22 25 1 0 0 0 24 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 35 1 0 0 0 32 33 1 0 0 0 32 43 1 0 0 0 33 34 1 0 0 0 33 39 1 0 0 0 33 40 1 0 0 0 34 41 1 0 0 0 34 42 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 39 47 1 0 0 0 39 48 1 0 0 0 39 49 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 54 55 1 0 0 0 54 56 2 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 58 59 1 0 0 0 58 60 2 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 62 65 1 0 0 0 M END > 68 > GEN25_43.1 > 1 > 1 > 0 > 0 > 0 > 5 > 0 > 2 > 435.562 > 2.372 > 736.393 > 611.661 > 3.921 > 120.812 > 0.000 > 1390.749 > 0.000 > 5.000 > 0.0040470 > 0.0000000 > 0.8182530 > 47.447 > 12.000 > 17.748 > 6.162 > 5.521 > -5.520 > -5.960 > -5.775 > 2267.887 > 0.622 > 1326.216 > -2.749 > 8.032 > 0.449 > 8 > 1.106 > 3 > 100.000 > 0.000 > 0.000 > 29.774 > 5 > 1 > 1 > 20 > 0 > 20 > 3 > 32 > 0.002344 $$$$ GEN25_44 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.5560 0.9168 -0.5993 C 0 0 0 0 0 0 0.2684 1.4632 0.6514 C 0 0 0 0 0 0 -0.0546 0.6546 1.7756 C 0 0 0 0 0 0 -0.0202 -0.7594 1.6033 C 0 0 0 0 0 0 0.2987 -1.3122 0.3244 C 0 0 0 0 0 0 0.5737 -0.4595 -0.7590 C 0 0 0 0 0 0 0.7970 -0.8772 -1.7388 H 0 0 0 0 0 0 0.2478 2.8372 0.7275 O 0 0 0 0 0 0 0.3241 -2.7754 0.0691 C 0 0 0 0 0 0 1.5660 3.3306 0.9749 C 0 0 0 0 0 0 1.4894 4.4051 1.1664 H 0 0 0 0 0 0 2.0187 2.8609 1.8554 H 0 0 0 0 0 0 -0.8607 -3.4280 -0.3432 C 0 0 0 0 0 0 -0.8632 -4.8092 -0.5499 C 0 0 0 0 0 0 0.3029 -5.5615 -0.3745 C 0 0 0 0 0 0 1.5138 -4.9287 -0.0107 C 0 0 0 0 0 0 1.5166 -3.5333 0.2324 C 0 0 0 0 0 0 -1.9666 -2.6245 -0.4949 O 0 0 0 0 0 0 -1.7803 -5.3028 -0.8424 H 0 0 0 0 0 0 0.3581 -6.9264 -0.5157 O 0 0 0 0 0 0 -3.1829 -3.2267 -0.9167 C 0 0 0 0 0 0 -0.8378 -7.6192 -0.8484 C 0 0 0 0 0 0 -1.2120 -7.3109 -1.8300 H 0 0 0 0 0 0 -1.5992 -7.4894 -0.0724 H 0 0 0 0 0 0 -0.6002 -8.6859 -0.9045 H 0 0 0 0 0 0 2.8011 -5.7557 0.1195 C 0 0 2 0 0 0 3.8580 -5.0659 0.8836 N 0 0 0 0 0 0 4.0706 -3.6577 0.5434 C 0 0 2 0 0 0 2.7685 -2.8766 0.7855 C 0 0 0 0 0 0 3.2544 -6.3090 -1.2484 C 0 0 0 0 0 0 4.6321 -3.3549 -0.8517 C 0 0 0 0 0 0 4.8010 -3.2491 1.2562 H 0 0 0 0 0 0 2.8906 -1.8669 0.3777 H 0 0 0 0 0 0 2.6211 -2.7725 1.8694 H 0 0 0 0 0 0 5.0886 -5.8250 1.0564 C 0 0 0 0 0 0 5.4968 -3.9801 -1.0914 H 0 0 0 0 0 0 4.9713 -2.3130 -0.8953 H 0 0 0 0 0 0 3.8824 -3.4713 -1.6386 H 0 0 0 0 0 0 2.2064 3.1879 0.0978 H 0 0 0 0 0 0 0.7598 1.5657 -1.4463 H 0 0 0 0 0 0 -0.4118 1.1577 3.0603 C 0 0 0 0 0 0 -0.6657 0.3165 4.1463 C 0 0 0 0 0 0 -0.6201 -1.0555 3.9742 C 0 0 0 0 0 0 -0.8243 -1.7203 4.8089 H 0 0 0 0 0 0 -0.3103 -1.5813 2.7208 C 0 0 0 0 0 0 -0.4604 2.5109 3.3111 O 0 0 0 0 0 0 -0.8981 0.7359 5.1208 H 0 0 0 0 0 0 -0.2921 -2.6661 2.6277 H 0 0 0 0 0 0 -1.8030 2.9838 3.1868 C 0 0 0 0 0 0 -1.7800 4.0755 3.2552 H 0 0 0 0 0 0 -2.4264 2.6062 4.0043 H 0 0 0 0 0 0 -2.2417 2.7140 2.2196 H 0 0 0 0 0 0 -3.9361 -2.4369 -0.9965 H 0 0 0 0 0 0 -3.5400 -3.9524 -0.1787 H 0 0 0 0 0 0 -3.0755 -3.6842 -1.9057 H 0 0 0 0 0 0 3.4590 -5.5217 -1.9763 H 0 0 0 0 0 0 2.4901 -6.9494 -1.6998 H 0 0 0 0 0 0 4.1484 -6.9338 -1.1598 H 0 0 0 0 0 0 2.5337 -6.6235 0.7392 H 0 0 0 0 0 0 4.8726 -6.8380 1.4139 H 0 0 0 0 0 0 5.7204 -5.3586 1.8206 H 0 0 0 0 0 0 5.6786 -5.9035 0.1383 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 8 10 1 0 0 0 9 13 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 39 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 29 1 0 0 0 18 21 1 0 0 0 20 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 1 0 0 0 26 30 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 35 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 32 1 0 0 0 29 33 1 0 0 0 29 34 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 1 0 0 0 31 37 1 0 0 0 31 38 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 41 42 2 0 0 0 41 46 1 0 0 0 42 43 1 0 0 0 42 47 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 45 48 1 0 0 0 46 49 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 M END > 69 > GEN25_44.1 > 1 > 1 > 0 > 0 > 0 > 5 > 0 > 2 > 421.535 > 3.509 > 717.794 > 554.379 > 3.929 > 159.485 > 0.000 > 1349.342 > 0.000 > 5.000 > 0.0091260 > 0.0000000 > 0.8227100 > 46.159 > 11.890 > 17.432 > 6.380 > 5.296 > -5.168 > -5.662 > -5.887 > 2267.447 > 0.622 > 1325.938 > -2.613 > 8.289 > 0.626 > 7 > 0.985 > 3 > 100.000 > 0.000 > 0.000 > 30.672 > 5 > 1 > 1 > 20 > 0 > 20 > 3 > 31 > 0.006987 $$$$ GHA2_2 3D Structure written by MMmdl. 27 30 0 0 1 0 999 V2000 1.2337 0.8564 -0.1302 C 0 0 0 0 0 0 0.0827 1.5403 0.2668 C 0 0 0 0 0 0 -1.0808 0.7990 0.5562 C 0 0 0 0 0 0 -1.9892 1.3074 0.8671 H 0 0 0 0 0 0 -1.0520 -0.5951 0.4389 C 0 0 0 0 0 0 -1.9475 -1.1698 0.6614 H 0 0 0 0 0 0 0.1116 -1.2506 0.0403 C 0 0 0 0 0 0 0.1135 -2.3349 -0.0448 H 0 0 0 0 0 0 1.2786 -0.5373 -0.2525 C 0 0 0 0 0 0 2.1822 -1.0520 -0.5625 H 0 0 0 0 0 0 2.2129 1.8003 -0.3487 N 0 0 0 0 0 0 3.1548 1.5892 -0.6464 H 0 0 0 0 0 0 1.7314 3.0625 -0.1062 C 0 0 0 0 0 0 0.4042 2.9274 0.2792 C 0 0 0 0 0 0 2.3347 4.3145 -0.1882 C 0 0 0 0 0 0 3.3710 4.4255 -0.4886 H 0 0 0 0 0 0 1.5299 5.4139 0.1379 C 0 0 0 0 0 0 0.1857 5.1941 0.5215 C 0 0 0 0 0 0 -0.3825 3.9842 0.5965 N 0 0 0 0 0 0 2.0456 6.7198 0.0862 C 0 0 0 0 0 0 3.0782 6.8954 -0.2079 H 0 0 0 0 0 0 1.2426 7.8105 0.4109 C 0 0 0 0 0 0 1.6467 8.8183 0.3693 H 0 0 0 0 0 0 -0.0778 7.6013 0.7882 C 0 0 0 0 0 0 -0.7139 8.4445 1.0437 H 0 0 0 0 0 0 -0.5894 6.3015 0.8392 C 0 0 0 0 0 0 -1.6255 6.1528 1.1364 H 0 0 0 0 0 0 1 2 2 0 0 0 1 9 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 27 1 0 0 0 M END > 70 > GHA2_2.1 > 2 > 0 > 0 > 0 > 0 > 0 > 0 > 1 > 218.257 > 3.600 > 443.049 > 0.000 > 38.563 > 404.486 > 0.000 > 729.896 > 1.000 > 1.000 > 0.0177590 > 0.0022570 > 0.8848850 > 26.919 > 8.357 > 10.873 > 6.249 > 3.573 > -3.913 > -4.169 > -5.324 > 4267.785 > 0.235 > 2374.239 > -0.805 > 8.086 > 1.067 > 0 > 0.382 > 3 > 100.000 > 0.000 > 0.000 > 25.982 > 2 > 0 > 0 > 17 > 0 > 17 > 0 > 17 > 4.170847 $$$$ GHA2_5 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 1.5771 0.6108 -0.2206 C 0 0 0 0 0 0 0.3923 1.3604 -0.0980 C 0 0 0 0 0 0 -0.8288 0.7672 0.1790 C 0 0 0 0 0 0 -1.7296 1.3631 0.2771 H 0 0 0 0 0 0 -0.8598 -0.6176 0.3352 C 0 0 0 0 0 0 -1.8012 -1.1141 0.5551 H 0 0 0 0 0 0 0.3155 -1.3770 0.2140 C 0 0 0 0 0 0 0.2713 -2.4556 0.3404 H 0 0 0 0 0 0 1.5427 -0.7636 -0.0643 C 0 0 0 0 0 0 2.4391 -1.3666 -0.1514 H 0 0 0 0 0 0 2.6584 1.4526 -0.4975 N 0 0 0 0 0 0 3.9928 0.9212 -0.6652 C 0 0 0 0 0 0 4.3207 0.4028 0.2427 H 0 0 0 0 0 0 4.7275 1.7051 -0.8720 H 0 0 0 0 0 0 4.0269 0.2164 -1.5033 H 0 0 0 0 0 0 2.2181 2.7758 -0.5685 C 0 0 0 0 0 0 0.7050 2.8221 -0.3209 C 0 0 2 0 0 0 0.1677 3.1558 -1.2184 H 0 0 0 0 0 0 1.3359 5.7229 -0.1947 C 0 0 0 0 0 0 2.3621 5.2222 -0.9159 C 0 0 0 0 0 0 3.1151 5.9751 -1.7997 O 0 0 0 0 0 0 2.9254 6.9169 -1.6763 H 0 0 0 0 0 0 2.9184 3.8891 -0.8201 C 0 0 0 0 0 0 3.9843 3.8214 -1.0120 H 0 0 0 0 0 0 0.6311 4.8825 0.8437 C 0 0 0 0 0 0 0.3676 3.6209 0.8492 N 0 0 0 0 0 0 0.8839 7.1082 -0.3047 C 0 0 0 0 0 0 1.0696 7.6722 -1.2122 H 0 0 0 0 0 0 0.2206 7.6939 0.7027 C 0 0 0 0 0 0 -0.1209 8.7218 0.6271 H 0 0 0 0 0 0 -0.0510 6.9772 1.9240 C 0 0 0 0 0 0 -0.4489 7.5394 2.7632 H 0 0 0 0 0 0 0.1271 5.6555 2.0156 C 0 0 0 0 0 0 -0.1371 5.0960 2.9050 H 0 0 0 0 0 0 1 2 2 0 0 0 1 9 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 23 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 33 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 33 34 1 0 0 0 M END > 71 > GHA2_5.1 > 2 > 0 > 0 > 0 > 0 > 1 > 0 > 1 > 262.310 > 1.327 > 506.363 > 104.049 > 54.015 > 348.299 > 0.000 > 862.514 > 1.000 > 1.750 > 0.0020410 > 0.0034560 > 0.8653940 > 31.048 > 9.287 > 12.432 > 6.642 > 3.957 > -4.678 > -4.624 > -5.371 > 3045.607 > 0.022 > 1648.710 > -1.192 > 7.882 > 0.846 > 3 > 0.576 > 3 > 100.000 > 0.000 > 0.000 > 34.598 > 3 > 0 > 0 > 18 > 0 > 15 > 1 > 20 > 0.354189 $$$$ GHA2_6 3D Structure written by MMmdl. 55 62 0 0 1 0 999 V2000 1.6581 0.8831 0.1731 C 0 0 0 0 0 0 2.3828 1.3341 -0.4926 H 0 0 0 0 0 0 0.6888 1.6295 0.7294 C 0 0 0 0 0 0 0.6271 2.6950 0.5301 H 0 0 0 0 0 0 -0.3146 1.0499 1.6059 C 0 0 0 0 0 0 -1.0559 1.7253 2.0227 H 0 0 0 0 0 0 -0.3537 -0.2574 1.9017 C 0 0 0 0 0 0 -1.1005 -0.6945 2.5512 H 0 0 0 0 0 0 0.6667 -1.1429 1.3213 C 0 0 0 0 0 0 1.6945 -0.5195 0.4488 C 0 0 0 0 0 0 0.7804 -2.4199 1.4980 N 0 0 0 0 0 0 1.8666 -2.7724 0.7277 C 0 0 0 0 0 0 2.4736 -1.5704 0.1446 C 0 0 0 0 0 0 2.3584 -4.0139 0.5527 C 0 0 0 0 0 0 1.8305 -5.1364 1.2316 N 0 0 0 0 0 0 3.5015 -4.1440 -0.4134 C 0 0 0 0 0 0 4.1378 -2.9800 -0.9301 C 0 0 0 0 0 0 3.6767 -1.6883 -0.5398 N 0 0 0 0 0 0 4.5198 -0.5453 -0.8799 C 0 0 0 0 0 0 4.3215 0.3144 -0.2337 H 0 0 0 0 0 0 4.3589 -0.2402 -1.9192 H 0 0 0 0 0 0 5.5835 -0.7604 -0.7227 H 0 0 0 0 0 0 3.9099 -5.4120 -0.8780 C 0 0 0 0 0 0 3.4152 -6.3229 -0.5498 H 0 0 0 0 0 0 4.9553 -5.5503 -1.7890 C 0 0 0 0 0 0 5.2564 -6.5388 -2.1254 H 0 0 0 0 0 0 5.5957 -4.4222 -2.2754 C 0 0 0 0 0 0 6.4028 -4.5221 -2.9962 H 0 0 0 0 0 0 5.1853 -3.1543 -1.8591 C 0 0 0 0 0 0 5.6926 -2.3052 -2.3070 H 0 0 0 0 0 0 0.5088 -5.5851 1.2031 C 0 0 0 0 0 0 0.4321 -6.7466 1.9604 C 0 0 0 0 0 0 1.7136 -7.0139 2.4989 C 0 0 0 0 0 0 2.5666 -6.0024 2.0557 C 0 0 0 0 0 0 -0.6301 -5.1170 0.5349 C 0 0 0 0 0 0 -0.5932 -4.2234 -0.0800 H 0 0 0 0 0 0 -1.8155 -5.8458 0.6951 C 0 0 0 0 0 0 -1.7981 -7.0078 1.4953 C 0 0 0 0 0 0 -0.7069 -7.4639 2.1180 N 0 0 0 0 0 0 -3.0060 -5.4359 0.0705 C 0 0 0 0 0 0 -3.0255 -4.5404 -0.5470 H 0 0 0 0 0 0 -4.1796 -6.1695 0.2330 C 0 0 0 0 0 0 -5.0967 -5.8472 -0.2525 H 0 0 0 0 0 0 -4.1684 -7.3145 1.0192 C 0 0 0 0 0 0 -5.0769 -7.8960 1.1532 H 0 0 0 0 0 0 -2.9828 -7.7195 1.6392 C 0 0 0 0 0 0 -2.9874 -8.6187 2.2518 H 0 0 0 0 0 0 2.2246 -8.0297 3.3339 C 0 0 0 0 0 0 1.5721 -8.8268 3.6790 H 0 0 0 0 0 0 3.5666 -7.9987 3.7220 C 0 0 0 0 0 0 3.9576 -8.7805 4.3680 H 0 0 0 0 0 0 4.3979 -6.9692 3.2968 C 0 0 0 0 0 0 5.4375 -6.9492 3.6153 H 0 0 0 0 0 0 3.9145 -5.9542 2.4661 C 0 0 0 0 0 0 4.5746 -5.1516 2.1504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 10 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 31 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 39 1 0 0 0 33 34 2 0 0 0 33 48 1 0 0 0 34 54 1 0 0 0 35 36 1 0 0 0 35 37 2 0 0 0 37 38 1 0 0 0 37 40 1 0 0 0 38 39 2 0 0 0 38 46 1 0 0 0 40 41 1 0 0 0 40 42 2 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 44 45 1 0 0 0 44 46 2 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 52 54 2 0 0 0 54 55 1 0 0 0 M END > 72 > GHA2_6.1 > 6 > 0 > 0 > 0 > 0 > 0 > 0 > 1 > 448.526 > 7.267 > 732.647 > 62.430 > 22.447 > 647.770 > 0.000 > 1345.102 > 0.000 > 3.000 > 0.0392550 > 0.0000000 > 0.8043410 > 53.863 > 15.471 > 20.431 > 8.996 > 7.213 > -8.530 > -9.245 > -7.787 > 6067.814 > 0.332 > 3473.083 > 0.349 > 7.898 > 1.737 > 3 > 1.720 > 1 > 100.000 > 0.000 > 0.000 > 26.967 > 4 > 1 > 1 > 34 > 0 > 34 > 0 > 35 > 0.002954 $$$$ GHA2_7 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 1.2377 0.6656 0.3615 C 0 0 0 0 0 0 2.1018 1.2587 0.6388 H 0 0 0 0 0 0 -0.0109 1.2656 0.1730 C 0 0 0 0 0 0 -0.1167 2.3400 0.3060 H 0 0 0 0 0 0 -1.1366 0.5000 -0.1873 C 0 0 0 0 0 0 -2.0967 0.9915 -0.3279 H 0 0 0 0 0 0 -1.0361 -0.8835 -0.3665 C 0 0 0 0 0 0 -1.8992 -1.4778 -0.6439 H 0 0 0 0 0 0 0.1986 -1.4774 -0.1802 C 0 0 0 0 0 0 1.3206 -0.6976 0.1813 C 0 0 0 0 0 0 0.4898 -2.8619 -0.3177 N 0 0 0 0 0 0 1.7650 -2.9596 -0.0502 C 0 0 0 0 0 0 2.3842 -1.6580 0.2764 C 0 0 0 0 0 0 2.5945 -4.1609 -0.0422 C 0 0 0 0 0 0 3.9674 -4.0254 0.2809 C 0 0 0 0 0 0 4.5034 -2.7430 0.5864 N 0 0 0 0 0 0 5.9245 -2.6412 0.9152 C 0 0 0 0 0 0 6.2147 -1.6062 1.1307 H 0 0 0 0 0 0 6.5456 -2.9767 0.0771 H 0 0 0 0 0 0 6.1635 -3.2300 1.8079 H 0 0 0 0 0 0 3.6770 -1.6260 0.5668 C 0 0 0 0 0 0 4.1726 -0.6921 0.8125 H 0 0 0 0 0 0 2.0156 -5.3953 -0.3504 C 0 0 0 0 0 0 0.9587 -5.4665 -0.5944 H 0 0 0 0 0 0 2.8052 -6.5399 -0.3432 C 0 0 0 0 0 0 2.3670 -7.5054 -0.5811 H 0 0 0 0 0 0 4.1594 -6.4440 -0.0299 C 0 0 0 0 0 0 4.7768 -7.3392 -0.0242 H 0 0 0 0 0 0 4.7331 -5.2026 0.2782 C 0 0 0 0 0 0 5.7928 -5.1888 0.5144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 10 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 21 2 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 M END > 73 > GHA2_7.1 > 0 > 0 > 0 > 0 > 0 > 0 > 0 > 1 > 232.284 > 5.951 > 470.673 > 78.457 > 18.379 > 373.838 > 0.000 > 789.696 > 0.000 > 2.000 > 0.0448420 > 0.0000000 > 0.8778470 > 29.020 > 8.332 > 10.907 > 5.490 > 3.774 > -4.089 > -4.097 > -5.291 > 6631.558 > 0.404 > 3823.131 > -0.541 > 8.105 > 0.812 > 2 > 0.375 > 3 > 100.000 > 0.000 > 0.000 > 15.967 > 2 > 0 > 0 > 17 > 0 > 17 > 0 > 18 > 5.438363 $$$$ GHA2_8 3D Structure written by MMmdl. 62 69 0 0 1 0 999 V2000 0.1580 1.1905 -3.1705 C 0 0 0 0 0 0 1.0938 1.6479 -3.4769 H 0 0 0 0 0 0 -0.5756 1.7277 -2.1809 C 0 0 0 0 0 0 -0.2323 2.6170 -1.6690 H 0 0 0 0 0 0 -1.7958 1.0885 -1.7968 C 0 0 0 0 0 0 -2.2283 -0.1668 -2.4651 C 0 0 0 0 0 0 -1.3773 -0.6853 -3.5465 C 0 0 0 0 0 0 -1.6912 -1.5884 -4.0531 H 0 0 0 0 0 0 -0.2585 -0.0176 -3.8616 C 0 0 0 0 0 0 0.3847 -0.3763 -4.6599 H 0 0 0 0 0 0 -2.7980 1.3016 -0.9276 C 0 0 0 0 0 0 -3.7272 0.1702 -1.0231 C 0 0 0 0 0 0 -3.3343 -0.6805 -2.0358 N 0 0 0 0 0 0 -3.0899 2.3412 -0.0506 N 0 0 0 0 0 0 -2.3992 3.6272 -0.0743 C 0 0 0 0 0 0 -1.9222 3.8189 -1.0388 H 0 0 0 0 0 0 -1.6314 3.6695 0.7054 H 0 0 0 0 0 0 -3.0930 4.4671 0.0501 H 0 0 0 0 0 0 -4.1247 2.1755 0.9192 C 0 0 0 0 0 0 -4.9864 1.0461 0.8487 C 0 0 0 0 0 0 -4.8030 0.0242 -0.2255 C 0 0 0 0 0 0 -5.7374 -1.0851 -0.4621 C 0 0 0 0 0 0 -4.3323 3.0913 1.9705 C 0 0 0 0 0 0 -3.6906 3.9565 2.1028 H 0 0 0 0 0 0 -5.3601 2.9211 2.9021 C 0 0 0 0 0 0 -5.4946 3.6467 3.6992 H 0 0 0 0 0 0 -6.2033 1.8237 2.8151 C 0 0 0 0 0 0 -6.9996 1.6870 3.5415 H 0 0 0 0 0 0 -6.0161 0.8912 1.7983 C 0 0 0 0 0 0 -6.6838 0.0341 1.7643 H 0 0 0 0 0 0 -6.8082 -1.0197 -1.4996 C 0 0 0 0 0 0 -7.3907 -2.2149 -1.9878 C 0 0 0 0 0 0 -7.0524 -3.4518 -1.4264 N 0 0 0 0 0 0 -7.3442 -4.6849 -2.1340 C 0 0 0 0 0 0 -6.8282 -5.5506 -1.7146 H 0 0 0 0 0 0 -7.0293 -4.6229 -3.1821 H 0 0 0 0 0 0 -8.4168 -4.9039 -2.0959 H 0 0 0 0 0 0 -6.5243 -3.4382 -0.0630 C 0 0 2 0 0 0 -7.3689 -3.3739 0.6372 H 0 0 0 0 0 0 -5.6141 -2.2567 0.1947 C 0 0 0 0 0 0 -5.5898 -4.5813 0.3248 C 0 0 1 0 0 0 -5.0271 -4.9884 -0.5252 H 0 0 0 0 0 0 -4.6061 -3.8464 1.1950 C 0 0 0 0 0 0 -4.6128 -2.5528 1.0988 N 0 0 0 0 0 0 -7.1945 0.2236 -2.0396 C 0 0 0 0 0 0 -6.7589 1.1502 -1.6743 H 0 0 0 0 0 0 -8.1325 0.3003 -3.0661 C 0 0 0 0 0 0 -8.4167 1.2659 -3.4751 H 0 0 0 0 0 0 -8.6922 -0.8648 -3.5689 C 0 0 0 0 0 0 -9.4213 -0.8157 -4.3729 H 0 0 0 0 0 0 -8.3238 -2.1036 -3.0362 C 0 0 0 0 0 0 -8.8040 -2.9861 -3.4477 H 0 0 0 0 0 0 -6.2681 -5.6934 1.1248 C 0 0 0 0 0 0 -6.7555 -6.3904 0.4342 H 0 0 0 0 0 0 -7.0565 -5.2955 1.7756 H 0 0 0 0 0 0 -5.3090 -6.4581 1.9910 C 0 0 0 0 0 0 -5.6174 -7.4466 2.3235 H 0 0 0 0 0 0 -4.1230 -5.9701 2.3849 C 0 0 0 0 0 0 -3.4843 -6.5807 3.0191 H 0 0 0 0 0 0 -3.6081 -4.6075 2.0261 C 0 0 0 0 0 0 -2.6834 -4.7035 1.4479 H 0 0 0 0 0 0 -3.3916 -4.0366 2.9347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 9 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 11 2 0 0 0 6 7 1 0 0 0 6 13 2 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 21 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 31 1 0 0 0 22 40 2 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 31 32 2 0 0 0 31 45 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 40 44 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 53 1 0 0 0 43 44 2 0 0 0 43 60 1 0 0 0 45 46 1 0 0 0 45 47 2 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 53 56 1 0 0 0 56 57 1 0 0 0 56 58 2 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 M END > 74 > GHA2_8.1 > 6 > 0 > 0 > 0 > 0 > 1 > 0 > 1 > 466.584 > 3.148 > 776.499 > 233.649 > 15.419 > 527.431 > 0.000 > 1435.503 > 0.000 > 4.500 > 0.0069020 > 0.0000000 > 0.7925500 > 55.690 > 15.451 > 21.150 > 9.492 > 6.980 > -8.413 > -8.673 > -7.404 > 7074.287 > 0.340 > 4099.740 > 0.150 > 7.715 > 1.238 > 9 > 1.539 > 1 > 100.000 > 0.000 > 0.000 > 31.195 > 4 > 1 > 2 > 34 > 0 > 34 > 4 > 36 > 0.002549 $$$$ GHA2_9 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 0.9104 0.7612 -0.1029 C 0 0 0 0 0 0 1.8098 1.3666 -0.1877 H 0 0 0 0 0 0 -0.3450 1.3744 -0.1665 C 0 0 0 0 0 0 -0.4410 2.4460 -0.2991 H 0 0 0 0 0 0 -1.4692 0.5765 -0.0554 C 0 0 0 0 0 0 -1.3421 -0.8140 0.1167 C 0 0 0 0 0 0 -0.1139 -1.4356 0.1816 C 0 0 0 0 0 0 -0.0240 -2.5078 0.3143 H 0 0 0 0 0 0 1.0237 -0.6311 0.0695 C 0 0 0 0 0 0 2.0107 -1.0856 0.1160 H 0 0 0 0 0 0 -2.8136 1.0206 -0.0971 N 0 0 0 0 0 0 -3.5581 -0.0491 0.0439 C 0 0 0 0 0 0 -2.7027 -1.2680 0.1873 C 0 0 0 0 0 0 -4.9390 -0.1283 0.0678 N 0 0 0 0 0 0 -5.7642 1.0623 -0.0724 C 0 0 0 0 0 0 -5.1624 1.9698 -0.1913 H 0 0 0 0 0 0 -6.3878 1.2121 0.8160 H 0 0 0 0 0 0 -6.4052 0.9912 -0.9581 H 0 0 0 0 0 0 -5.5542 -1.3951 0.2319 C 0 0 0 0 0 0 -4.7415 -2.5568 0.3687 C 0 0 0 0 0 0 -3.2709 -2.4568 0.3414 C 0 0 0 0 0 0 -2.6814 -3.3602 0.4481 H 0 0 0 0 0 0 -6.9488 -1.5676 0.2674 C 0 0 0 0 0 0 -7.6247 -0.7235 0.1688 H 0 0 0 0 0 0 -7.5209 -2.8336 0.4309 C 0 0 0 0 0 0 -8.6028 -2.9387 0.4548 H 0 0 0 0 0 0 -6.7121 -3.9573 0.5629 C 0 0 0 0 0 0 -7.1601 -4.9392 0.6898 H 0 0 0 0 0 0 -5.3263 -3.8219 0.5322 C 0 0 0 0 0 0 -4.7092 -4.7112 0.6369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 9 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 21 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 M END > 75 > GHA2_9.1 > 1 > 0 > 0 > 0 > 0 > 0 > 0 > 1 > 232.284 > 4.165 > 470.747 > 74.317 > 16.580 > 379.850 > 0.000 > 789.795 > 0.000 > 2.000 > 0.0219630 > 0.0000000 > 0.8777820 > 29.081 > 8.362 > 10.616 > 5.519 > 3.697 > -4.091 > -4.097 > -5.321 > 6897.132 > 0.420 > 3988.884 > -0.487 > 8.120 > 1.051 > 0 > 0.376 > 3 > 100.000 > 0.000 > 0.000 > 14.956 > 2 > 0 > 0 > 17 > 0 > 17 > 0 > 18 > 6.142993 $$$$ GHA10_1 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.7148 0.1931 0.4320 C 0 0 2 0 0 0 2.5201 -0.0653 1.7450 C 0 0 0 0 0 0 3.5077 -0.4932 1.5743 H 0 0 0 0 0 0 1.9845 -0.7564 2.4072 H 0 0 0 0 0 0 2.6593 0.8559 2.3192 H 0 0 0 0 0 0 0.4491 0.9690 0.9069 C 0 0 0 0 0 0 0.6971 1.9829 1.2243 H 0 0 0 0 0 0 0.0489 0.4825 1.8086 H 0 0 0 0 0 0 -0.6793 1.0376 -0.1060 C 0 0 0 0 0 0 -0.3794 1.5996 -0.9952 H 0 0 0 0 0 0 -1.5209 1.5864 0.3338 H 0 0 0 0 0 0 -1.1396 -0.3652 -0.4632 C 0 0 0 0 0 0 -1.9924 -0.2985 -1.1511 H 0 0 0 0 0 0 -1.5228 -0.8495 0.4455 H 0 0 0 0 0 0 -0.0148 -1.2303 -1.0777 C 0 0 0 0 0 0 0.2269 -0.7594 -2.5237 C 0 0 0 0 0 0 0.5543 0.2796 -2.5748 H 0 0 0 0 0 0 -0.6979 -0.8206 -3.1110 H 0 0 0 0 0 0 0.9611 -1.3818 -3.0427 H 0 0 0 0 0 0 -0.5661 -2.6791 -1.1653 C 0 0 0 0 0 0 -0.7606 -3.0914 -0.1687 H 0 0 0 0 0 0 0.1261 -3.3555 -1.6759 H 0 0 0 0 0 0 -1.5115 -2.7074 -1.7201 H 0 0 0 0 0 0 1.2706 -1.2088 -0.1504 C 0 0 1 0 0 0 0.9390 -1.7810 0.7318 H 0 0 0 0 0 0 2.4571 -2.0329 -0.7174 C 0 0 0 0 0 0 2.1650 -2.5663 -1.6268 H 0 0 0 0 0 0 2.7121 -2.8262 -0.0019 H 0 0 0 0 0 0 3.7308 -1.2526 -1.0201 C 0 0 0 0 0 0 4.3133 -1.8159 -1.7611 H 0 0 0 0 0 0 4.3795 -1.2005 -0.1411 H 0 0 0 0 0 0 3.4365 0.1283 -1.5077 C 0 0 2 0 0 0 3.0617 0.1606 -2.8982 O 0 0 0 0 0 0 4.3356 0.7167 -2.5956 C 0 0 0 0 0 0 4.4339 1.7854 -2.7277 H 0 0 0 0 0 0 5.2135 0.1604 -2.9025 H 0 0 0 0 0 0 2.5767 1.0343 -0.6123 C 0 0 2 0 0 0 1.8757 1.5538 -1.2771 H 0 0 0 0 0 0 3.4927 2.1393 0.0131 C 0 0 0 0 0 0 2.7665 3.3167 0.6062 C 0 0 0 0 0 0 1.9974 3.7230 -0.0540 H 0 0 0 0 0 0 2.9320 3.9204 1.7953 C 0 0 0 0 0 0 2.0896 5.0924 2.2204 C 0 0 0 0 0 0 1.5171 5.5067 1.3824 H 0 0 0 0 0 0 2.6985 5.9102 2.6200 H 0 0 0 0 0 0 4.1220 2.5741 -0.7709 H 0 0 0 0 0 0 4.1998 1.6767 0.7054 H 0 0 0 0 0 0 3.9699 3.4951 2.7626 C 0 0 0 0 0 0 4.6529 2.6932 2.4484 H 0 0 0 0 0 0 4.0717 4.0080 3.8716 O 0 0 0 0 0 0 1.1111 4.6437 3.2775 C 0 0 0 0 0 0 1.4835 4.6604 4.3164 H 0 0 0 0 0 0 -0.0173 4.2324 3.0212 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 39 46 1 0 0 0 39 47 1 0 0 0 40 41 1 0 0 0 40 42 2 0 0 0 42 43 1 0 0 0 42 48 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 51 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 51 52 1 0 0 0 51 53 2 0 0 0 M END > 76 > GHA10_1.1 > 0 > 0 > 0 > 0 > 0 > 5 > 2 > 0 > 318.455 > 4.417 > 531.173 > 416.358 > 109.352 > 5.463 > 0.000 > 1051.503 > 0.000 > 6.000 > 0.0185510 > 0.0000000 > 0.9414630 > 32.769 > 9.190 > 13.970 > 6.585 > 2.483 > -2.327 > -2.880 > -2.505 > 909.741 > -0.560 > 446.627 > -3.036 > 10.161 > 0.558 > 2 > -0.147 > 3 > 94.441 > 0.000 > 0.000 > 79.560 > 3 > 0 > 0 > 12 > 3 > 9 > 11 > 23 > 1.380927 $$$$ GHA10_2 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 1.5895 0.1301 0.5739 C 0 0 2 0 0 0 2.4162 -0.0704 1.8802 C 0 0 0 0 0 0 3.3957 -0.5187 1.7059 H 0 0 0 0 0 0 1.8871 -0.7239 2.5844 H 0 0 0 0 0 0 2.5757 0.8762 2.4051 H 0 0 0 0 0 0 0.3232 0.9197 1.0156 C 0 0 0 0 0 0 0.5743 1.9456 1.2951 H 0 0 0 0 0 0 -0.0835 0.4641 1.9300 H 0 0 0 0 0 0 -0.7947 0.9511 -0.0146 C 0 0 0 0 0 0 -0.4924 1.4991 -0.9117 H 0 0 0 0 0 0 -1.6480 1.4993 0.4031 H 0 0 0 0 0 0 -1.2386 -0.4609 -0.3602 C 0 0 0 0 0 0 -2.0664 -0.4097 -1.0792 H 0 0 0 0 0 0 -1.6544 -0.9228 0.5460 H 0 0 0 0 0 0 -0.0975 -1.3478 -0.9142 C 0 0 0 0 0 0 0.2015 -0.9326 -2.3676 C 0 0 0 0 0 0 0.4963 0.1138 -2.4550 H 0 0 0 0 0 0 -0.6901 -1.0530 -2.9955 H 0 0 0 0 0 0 0.9848 -1.5501 -2.8175 H 0 0 0 0 0 0 -0.6553 -2.7963 -0.9710 C 0 0 0 0 0 0 -0.8656 -3.1814 0.0331 H 0 0 0 0 0 0 0.0376 -3.4900 -1.4562 H 0 0 0 0 0 0 -1.5936 -2.8338 -1.5376 H 0 0 0 0 0 0 1.1524 -1.2981 0.0547 C 0 0 1 0 0 0 0.7936 -1.8303 0.9511 H 0 0 0 0 0 0 2.3634 -2.1366 -0.4396 C 0 0 0 0 0 0 2.0689 -2.8257 -1.2368 H 0 0 0 0 0 0 2.6929 -2.7892 0.3806 H 0 0 0 0 0 0 3.5819 -1.3440 -0.9119 C 0 0 0 0 0 0 4.1204 -1.9413 -1.6589 H 0 0 0 0 0 0 4.2954 -1.2113 -0.0913 H 0 0 0 0 0 0 3.2050 0.0007 -1.4504 C 0 0 0 0 0 0 2.4219 0.9257 -0.5199 C 0 0 2 0 0 0 1.6994 1.4512 -1.1571 H 0 0 0 0 0 0 3.4038 2.0189 0.0082 C 0 0 0 0 0 0 2.7339 3.2333 0.5957 C 0 0 0 0 0 0 1.9440 3.6376 -0.0405 H 0 0 0 0 0 0 2.9681 3.8684 1.7564 C 0 0 0 0 0 0 2.1722 5.0715 2.1835 C 0 0 0 0 0 0 1.5720 5.4754 1.3599 H 0 0 0 0 0 0 2.8163 5.8858 2.5317 H 0 0 0 0 0 0 4.0005 2.3980 -0.8333 H 0 0 0 0 0 0 4.1297 1.5644 0.6868 H 0 0 0 0 0 0 4.0408 3.4481 2.6872 C 0 0 0 0 0 0 4.6926 2.6236 2.3657 H 0 0 0 0 0 0 4.2034 3.9897 3.7751 O 0 0 0 0 0 0 1.2323 4.6752 3.2951 C 0 0 0 0 0 0 1.6469 4.7256 4.3169 H 0 0 0 0 0 0 0.0903 4.2680 3.0995 O 0 0 0 0 0 0 3.5047 0.3530 -2.7130 C 0 0 0 0 0 0 4.0442 -0.3149 -3.3771 H 0 0 0 0 0 0 3.2134 1.3178 -3.1169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 50 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 42 1 0 0 0 35 43 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 38 39 1 0 0 0 38 44 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 47 1 0 0 0 44 45 1 0 0 0 44 46 2 0 0 0 47 48 1 0 0 0 47 49 2 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M END > 77 > GHA10_2.1 > 0 > 0 > 0 > 0 > 0 > 5 > 1 > 0 > 302.456 > 4.106 > 547.426 > 412.686 > 109.794 > 24.946 > 0.000 > 1048.252 > 0.000 > 4.000 > 0.0160820 > 0.0000000 > 0.9116260 > 32.825 > 9.144 > 12.822 > 4.790 > 3.455 > -3.683 > -3.657 > -3.081 > 900.996 > -0.619 > 441.988 > -2.975 > 9.948 > 0.486 > 4 > 0.379 > 3 > 100.000 > 0.000 > 0.000 > 70.220 > 2 > 0 > 0 > 10 > 0 > 10 > 9 > 22 > 0.066536 $$$$ GHA10_3 3D Structure written by MMmdl. 67 68 0 0 1 0 999 V2000 1.5396 0.0085 0.5263 C 0 0 2 0 0 0 2.4393 -0.2355 1.7764 C 0 0 0 0 0 0 3.4294 -0.6195 1.5254 H 0 0 0 0 0 0 1.9787 -0.9621 2.4568 H 0 0 0 0 0 0 2.5784 0.6808 2.3584 H 0 0 0 0 0 0 0.2547 0.6846 1.0804 C 0 0 0 0 0 0 0.4615 1.7033 1.4175 H 0 0 0 0 0 0 -0.0760 0.1417 1.9772 H 0 0 0 0 0 0 -0.9159 0.7180 0.1107 C 0 0 0 0 0 0 -0.6947 1.3464 -0.7568 H 0 0 0 0 0 0 -1.7772 1.1800 0.6085 H 0 0 0 0 0 0 -1.2919 -0.6912 -0.3163 C 0 0 0 0 0 0 -2.1586 -0.6421 -0.9882 H 0 0 0 0 0 0 -1.6297 -1.2424 0.5722 H 0 0 0 0 0 0 -0.1301 -1.4602 -0.9902 C 0 0 0 0 0 0 0.0676 -0.9201 -2.4197 C 0 0 0 0 0 0 0.2971 0.1460 -2.4392 H 0 0 0 0 0 0 -0.8474 -1.0477 -3.0115 H 0 0 0 0 0 0 0.8603 -1.4532 -2.9532 H 0 0 0 0 0 0 -0.6021 -2.9330 -1.1319 C 0 0 0 0 0 0 -0.7370 -3.4037 -0.1515 H 0 0 0 0 0 0 0.1055 -3.5435 -1.7007 H 0 0 0 0 0 0 -1.5642 -2.9884 -1.6553 H 0 0 0 0 0 0 1.1630 -1.4020 -0.0804 C 0 0 1 0 0 0 0.8842 -2.0212 0.7881 H 0 0 0 0 0 0 2.3953 -2.1217 -0.6948 C 0 0 0 0 0 0 2.1020 -2.7685 -1.5272 H 0 0 0 0 0 0 2.8072 -2.8095 0.0565 H 0 0 0 0 0 0 3.5357 -1.2183 -1.1631 C 0 0 0 0 0 0 4.0696 -1.7218 -1.9793 H 0 0 0 0 0 0 4.2819 -1.0998 -0.3699 H 0 0 0 0 0 0 3.0475 0.1346 -1.5770 C 0 0 0 0 0 0 2.2665 0.9364 -0.5354 C 0 0 2 0 0 0 1.4853 1.4720 -1.0897 H 0 0 0 0 0 0 3.2176 2.0338 0.0369 C 0 0 0 0 0 0 2.5400 3.1660 0.7687 C 0 0 0 0 0 0 1.6737 3.5648 0.2379 H 0 0 0 0 0 0 2.8806 3.7711 1.9208 C 0 0 0 0 0 0 2.1267 4.9734 2.4540 C 0 0 0 0 0 0 1.3759 5.3002 1.7212 H 0 0 0 0 0 0 2.8318 5.8127 2.5313 H 0 0 0 0 0 0 1.4276 4.7722 3.8118 C 0 0 0 0 0 0 1.0512 6.0837 4.2610 O 0 0 0 0 0 0 0.5465 6.1239 5.5909 C 0 0 0 0 0 0 -0.9698 6.1731 5.5806 C 0 0 0 0 0 0 -1.3598 6.2829 6.5966 H 0 0 0 0 0 0 -1.3967 5.2673 5.1427 H 0 0 0 0 0 0 -1.3226 7.0147 4.9752 H 0 0 0 0 0 0 0.9169 5.2905 6.1973 H 0 0 0 0 0 0 0.9228 7.0462 6.0463 H 0 0 0 0 0 0 2.1203 4.3387 4.5427 H 0 0 0 0 0 0 0.2735 3.9532 3.6133 O 0 0 0 0 0 0 0.2802 2.7801 4.4213 C 0 0 0 0 0 0 -1.0759 2.1115 4.3085 C 0 0 0 0 0 0 -1.8595 2.7665 4.7035 H 0 0 0 0 0 0 -1.0943 1.1700 4.8644 H 0 0 0 0 0 0 -1.3314 1.9142 3.2635 H 0 0 0 0 0 0 1.0663 2.1040 4.0694 H 0 0 0 0 0 0 0.4705 3.0352 5.4693 H 0 0 0 0 0 0 3.7421 2.5134 -0.8019 H 0 0 0 0 0 0 4.0058 1.5599 0.6265 H 0 0 0 0 0 0 4.0804 3.3640 2.6904 C 0 0 0 0 0 0 4.6688 2.5242 2.2960 H 0 0 0 0 0 0 4.4227 3.9265 3.7248 O 0 0 0 0 0 0 3.2523 0.5980 -2.8228 C 0 0 0 0 0 0 3.7909 0.0178 -3.5656 H 0 0 0 0 0 0 2.8815 1.5708 -3.1310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 65 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 42 43 1 0 0 0 42 51 1 0 0 0 42 52 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 44 49 1 0 0 0 44 50 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 53 58 1 0 0 0 53 59 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 54 57 1 0 0 0 62 63 1 0 0 0 62 64 2 0 0 0 65 66 1 0 0 0 65 67 1 0 0 0 M END > 78 > GHA10_3.1 > 0 > 0 > 0 > 0 > 0 > 9 > 2 > 0 > 376.578 > 4.357 > 644.791 > 564.709 > 54.787 > 25.295 > 0.000 > 1276.170 > 0.000 > 5.400 > 0.0148780 > 0.0000000 > 0.8824400 > 39.381 > 10.647 > 15.459 > 5.149 > 4.641 > -4.143 > -4.582 > -3.555 > 2994.689 > -0.448 > 1618.937 > -1.576 > 9.931 > 0.291 > 4 > 0.496 > 3 > 100.000 > 0.000 > 0.000 > 49.061 > 3 > 0 > 0 > 10 > 0 > 10 > 9 > 27 > 0.718585 $$$$ GHA10_5 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.3253 -0.2615 0.5933 C 0 0 2 0 0 0 2.1931 -0.6064 1.8439 C 0 0 0 0 0 0 3.1537 -1.0573 1.5884 H 0 0 0 0 0 0 1.6751 -1.3171 2.4995 H 0 0 0 0 0 0 2.3930 0.2814 2.4532 H 0 0 0 0 0 0 0.0666 0.4484 1.1696 C 0 0 0 0 0 0 0.3108 1.4210 1.5973 H 0 0 0 0 0 0 -0.3158 -0.1373 2.0187 H 0 0 0 0 0 0 -1.0755 0.6078 0.1802 C 0 0 0 0 0 0 -0.7889 1.2474 -0.6595 H 0 0 0 0 0 0 -1.9116 1.1132 0.6786 H 0 0 0 0 0 0 -1.5430 -0.7564 -0.3003 C 0 0 0 0 0 0 -2.3918 -0.6243 -0.9836 H 0 0 0 0 0 0 -1.9356 -1.3109 0.5633 H 0 0 0 0 0 0 -0.4252 -1.5837 -0.9800 C 0 0 0 0 0 0 -0.1862 -1.0229 -2.3941 C 0 0 0 0 0 0 0.1077 0.0277 -2.3827 H 0 0 0 0 0 0 -1.1038 -1.0778 -2.9932 H 0 0 0 0 0 0 0.5731 -1.5930 -2.9374 H 0 0 0 0 0 0 -0.9884 -3.0197 -1.1606 C 0 0 0 0 0 0 -1.1600 -3.5044 -0.1928 H 0 0 0 0 0 0 -0.3167 -3.6598 -1.7401 H 0 0 0 0 0 0 -1.9483 -3.0015 -1.6906 H 0 0 0 0 0 0 0.8638 -1.6307 -0.0598 C 0 0 1 0 0 0 0.5370 -2.2539 0.7891 H 0 0 0 0 0 0 2.0538 -2.4138 -0.6786 C 0 0 0 0 0 0 1.7263 -3.0295 -1.5219 H 0 0 0 0 0 0 2.4228 -3.1348 0.0637 H 0 0 0 0 0 0 3.2428 -1.5677 -1.1287 C 0 0 0 0 0 0 3.7525 -2.0846 -1.9518 H 0 0 0 0 0 0 3.9924 -1.4966 -0.3332 H 0 0 0 0 0 0 2.8131 -0.1899 -1.5218 C 0 0 0 0 0 0 2.1383 0.6593 -0.4362 C 0 0 2 0 0 0 1.4134 1.2966 -0.9595 H 0 0 0 0 0 0 3.2080 1.6310 0.1942 C 0 0 2 0 0 0 2.6565 2.7723 1.0145 C 0 0 0 0 0 0 1.5789 2.8792 1.0430 H 0 0 0 0 0 0 3.4278 3.6815 1.6396 C 0 0 0 0 0 0 4.9382 3.7272 1.5924 C 0 0 0 0 0 0 5.5523 3.6177 0.1859 C 0 0 2 0 0 0 6.6356 3.7473 0.2772 H 0 0 0 0 0 0 5.0876 4.6434 -0.6795 O 0 0 0 0 0 0 4.2428 4.2879 -1.0115 H 0 0 0 0 0 0 5.3502 2.3240 -0.3839 O 0 0 0 0 0 0 5.3229 2.9187 2.2263 H 0 0 0 0 0 0 5.2914 4.6710 2.0236 H 0 0 0 0 0 0 3.9585 2.2860 -0.8501 O 0 0 0 0 0 0 3.8998 1.0360 0.8035 H 0 0 0 0 0 0 2.9748 0.2505 -2.7824 C 0 0 0 0 0 0 3.4403 -0.3644 -3.5456 H 0 0 0 0 0 0 2.6507 1.2424 -3.0819 H 0 0 0 0 0 0 2.7216 4.7431 2.4009 C 0 0 0 0 0 0 1.6191 4.7057 2.3786 H 0 0 0 0 0 0 3.3068 5.6143 3.0329 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 49 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 47 1 0 0 0 35 48 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 38 39 1 0 0 0 38 52 1 0 0 0 39 40 1 0 0 0 39 45 1 0 0 0 39 46 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 44 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 52 53 1 0 0 0 52 54 2 0 0 0 M END > 79 > GHA10_5.1 > 0 > 0 > 0 > 0 > 0 > 2 > 3 > 0 > 334.455 > 5.851 > 571.578 > 422.402 > 131.568 > 17.608 > 0.000 > 1077.418 > 1.000 > 7.100 > 0.0317790 > 0.0124220 > 0.8892260 > 35.848 > 9.637 > 17.363 > 10.126 > 2.228 > -3.846 > -3.019 > -3.408 > 560.068 > -0.666 > 264.380 > -3.690 > 9.880 > 0.591 > 4 > 0.116 > 3 > 89.177 > 0.000 > 0.000 > 75.612 > 4 > 0 > 0 > 17 > 0 > 10 > 12 > 24 > 0.00974 $$$$ GHA10_8 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.7609 -0.5354 0.6570 C 0 0 2 0 0 0 2.7243 -1.2056 1.6863 C 0 0 0 0 0 0 3.5713 -1.7116 1.2233 H 0 0 0 0 0 0 2.1945 -1.9515 2.2909 H 0 0 0 0 0 0 3.1354 -0.4769 2.3934 H 0 0 0 0 0 0 0.7838 0.3178 1.5215 C 0 0 0 0 0 0 1.2976 1.1852 1.9502 H 0 0 0 0 0 0 0.4493 -0.2800 2.3814 H 0 0 0 0 0 0 -0.4580 0.8015 0.7892 C 0 0 0 0 0 0 -0.2000 1.5157 0.0018 H 0 0 0 0 0 0 -1.0970 1.3466 1.4947 H 0 0 0 0 0 0 -1.2373 -0.3756 0.2267 C 0 0 0 0 0 0 -2.1445 -0.0013 -0.2652 H 0 0 0 0 0 0 -1.5826 -0.9941 1.0667 H 0 0 0 0 0 0 -0.4145 -1.2468 -0.7521 C 0 0 0 0 0 0 -0.2716 -0.5000 -2.0930 C 0 0 0 0 0 0 0.2219 0.4660 -1.9888 H 0 0 0 0 0 0 -1.2580 -0.2946 -2.5273 H 0 0 0 0 0 0 0.2789 -1.0852 -2.8350 H 0 0 0 0 0 0 -1.2662 -2.5142 -1.0358 C 0 0 0 0 0 0 -1.3951 -3.1176 -0.1300 H 0 0 0 0 0 0 -0.8169 -3.1542 -1.8010 H 0 0 0 0 0 0 -2.2673 -2.2432 -1.3922 H 0 0 0 0 0 0 0.9575 -1.6693 -0.0875 C 0 0 1 0 0 0 0.6448 -2.3634 0.7099 H 0 0 0 0 0 0 1.8562 -2.5228 -1.0202 C 0 0 0 0 0 0 1.3173 -2.8214 -1.9241 H 0 0 0 0 0 0 2.0902 -3.4699 -0.5153 H 0 0 0 0 0 0 3.1736 -1.8863 -1.4436 C 0 0 0 0 0 0 3.4864 -2.3345 -2.3960 H 0 0 0 0 0 0 3.9727 -2.1463 -0.7426 H 0 0 0 0 0 0 3.0738 -0.4004 -1.5592 C 0 0 2 0 0 0 2.5565 0.3896 -0.3532 C 0 0 2 0 0 0 1.8346 1.1102 -0.7515 H 0 0 0 0 0 0 3.6693 1.2308 0.3354 C 0 0 0 0 0 0 3.3935 1.4650 1.3672 H 0 0 0 0 0 0 3.9574 2.5321 -0.3727 C 0 0 0 0 0 0 4.6085 2.4635 -1.2439 H 0 0 0 0 0 0 3.4827 3.7316 -0.0179 C 0 0 0 0 0 0 4.6009 0.6549 0.4000 H 0 0 0 0 0 0 2.9775 0.2254 -2.9435 C 0 0 0 0 0 0 2.5122 1.1970 -3.0554 H 0 0 0 0 0 0 2.8602 -0.4218 -3.8039 H 0 0 0 0 0 0 4.2121 0.1679 -2.2325 O 0 0 0 0 0 0 2.5929 4.1076 1.1079 C 0 0 0 0 0 0 2.7787 3.5712 2.0414 H 0 0 0 0 0 0 1.5468 3.9665 0.8141 H 0 0 0 0 0 0 2.9151 5.5760 1.2410 C 0 0 0 0 0 0 3.7300 5.7607 1.9505 H 0 0 0 0 0 0 2.0418 6.1542 1.5583 H 0 0 0 0 0 0 3.3330 6.0168 -0.0541 O 0 0 0 0 0 0 3.8104 4.9568 -0.7673 C 0 0 0 0 0 0 4.3802 5.0237 -1.8440 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 41 1 0 0 0 32 44 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 40 1 0 0 0 37 38 1 0 0 0 37 39 2 0 0 0 39 45 1 0 0 0 39 52 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 51 1 0 0 0 51 52 1 0 0 0 52 53 2 0 0 0 M END > 80 > GHA10_8.1 > 1 > 0 > 0 > 0 > 0 > 3 > 1 > 0 > 318.455 > 8.104 > 510.680 > 440.324 > 62.328 > 8.028 > 0.000 > 1020.512 > 0.000 > 5.000 > 0.0643600 > 0.0000000 > 0.9599050 > 32.837 > 8.726 > 13.955 > 5.690 > 3.096 > -2.788 > -3.514 > -2.219 > 2540.048 > -0.068 > 1354.990 > -2.352 > 10.294 > 0.076 > 2 > 0.116 > 3 > 100.000 > 0.000 > 0.000 > 51.721 > 3 > 0 > 0 > 17 > 3 > 14 > 13 > 23 > 2.306572 $$$$ GUI_7 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.6719 0.2559 1.0184 C 0 0 0 0 0 0 0.5685 0.9369 1.5277 C 0 0 0 0 0 0 0.7232 1.7173 2.2669 H 0 0 0 0 0 0 -0.7131 0.6128 1.0743 C 0 0 0 0 0 0 -1.7986 1.2820 1.5730 O 0 0 0 0 0 0 -1.5045 1.9271 2.2374 H 0 0 0 0 0 0 -0.9220 -0.3934 0.1152 C 0 0 0 0 0 0 -2.3166 -0.7459 -0.3532 C 0 0 0 0 0 0 -3.0073 -1.7139 0.5709 C 0 0 0 0 0 0 -3.2311 -1.2920 1.5510 H 0 0 0 0 0 0 -3.3834 -2.9848 0.3266 C 0 0 0 0 0 0 -4.0858 -3.7913 1.3879 C 0 0 0 0 0 0 -4.2350 -3.2242 2.3128 H 0 0 0 0 0 0 -3.5003 -4.6826 1.6362 H 0 0 0 0 0 0 -5.0710 -4.1097 1.0316 H 0 0 0 0 0 0 -3.1554 -3.7272 -0.9604 C 0 0 0 0 0 0 -2.6333 -3.1421 -1.7194 H 0 0 0 0 0 0 -4.1141 -4.0373 -1.3894 H 0 0 0 0 0 0 -2.5557 -4.6246 -0.7741 H 0 0 0 0 0 0 -2.2852 -1.1015 -1.3873 H 0 0 0 0 0 0 -2.9231 0.1676 -0.4105 H 0 0 0 0 0 0 0.1990 -1.0892 -0.3601 C 0 0 0 0 0 0 0.0133 -2.1026 -1.2698 O 0 0 0 0 0 0 0.8999 -2.5078 -1.4447 H 0 0 0 0 0 0 1.4862 -0.7657 0.0910 C 0 0 0 0 0 0 2.6548 -1.5367 -0.3672 C 0 0 0 0 0 0 3.9971 -1.1474 0.2171 C 0 0 1 0 0 0 5.1714 -1.4899 -0.6787 C 0 0 0 0 0 0 4.0711 -1.7267 1.1489 H 0 0 0 0 0 0 3.9594 0.3371 0.5799 C 0 0 0 0 0 0 3.8449 0.9969 -0.2892 H 0 0 0 0 0 0 4.8958 0.6269 1.0714 H 0 0 0 0 0 0 2.9002 0.6185 1.5054 O 0 0 0 0 0 0 2.4554 -2.4868 -1.1229 O 0 0 0 0 0 0 6.1843 -2.3339 -0.1913 C 0 0 0 0 0 0 6.1239 -2.7425 0.8156 H 0 0 0 0 0 0 7.2840 -2.6678 -0.9859 C 0 0 0 0 0 0 8.0499 -3.3224 -0.5816 H 0 0 0 0 0 0 7.3767 -2.1563 -2.2761 C 0 0 0 0 0 0 8.4358 -2.4540 -3.0842 O 0 0 0 0 0 0 9.0252 -3.0647 -2.6119 H 0 0 0 0 0 0 6.3895 -1.3201 -2.7846 C 0 0 0 0 0 0 6.4921 -0.9355 -3.7942 H 0 0 0 0 0 0 5.2945 -0.9925 -1.9849 C 0 0 0 0 0 0 4.3164 -0.1703 -2.4729 O 0 0 0 0 0 0 4.4787 -0.0205 -3.4198 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 22 23 1 0 0 0 22 25 2 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 34 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 35 2 0 0 0 28 44 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 39 2 0 0 0 39 40 1 0 0 0 39 42 1 0 0 0 40 41 1 0 0 0 42 43 1 0 0 0 42 44 2 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 M END > 81 > GUI_7.1 > 0 > 0 > 0 > 0 > 0 > 6 > 0 > -2 > 356.374 > 5.723 > 598.417 > 232.068 > 170.314 > 196.035 > 0.000 > 1070.349 > 3.000 > 4.750 > 0.0305950 > 0.0137480 > 0.8456250 > 34.701 > 11.429 > 18.784 > 11.400 > 2.726 > -4.263 > -5.216 > -4.965 > 240.330 > -1.386 > 105.944 > -3.392 > 8.959 > 0.425 > 8 > 0.242 > 3 > 85.518 > 0.000 > 0.000 > 109.279 > 6 > 0 > 1 > 16 > 0 > 16 > 2 > 26 > 0.007895 $$$$ GUI_9 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 2.4051 1.7524 0.2525 C 0 0 0 0 0 0 1.7361 2.9601 0.0396 C 0 0 0 0 0 0 2.2808 3.7991 -0.3822 H 0 0 0 0 0 0 0.3851 3.0652 0.3669 C 0 0 0 0 0 0 -0.3098 4.2214 0.1617 O 0 0 0 0 0 0 0.2776 4.8845 -0.2380 H 0 0 0 0 0 0 -0.3018 1.9896 0.9215 C 0 0 0 0 0 0 -1.3512 2.0818 1.1812 H 0 0 0 0 0 0 0.3768 0.7992 1.1526 C 0 0 0 0 0 0 -0.3215 -0.2303 1.7287 O 0 0 0 0 0 0 0.3231 -0.9642 1.8840 H 0 0 0 0 0 0 1.7280 0.6781 0.8115 C 0 0 0 0 0 0 2.4440 -0.5704 1.0742 C 0 0 0 0 0 0 3.8696 -0.7105 0.5977 C 0 0 2 0 0 0 3.8937 -1.6243 -0.0056 H 0 0 0 0 0 0 4.8604 -0.9372 1.7807 C 0 0 1 0 0 0 4.2735 0.4356 -0.3621 C 0 0 1 0 0 0 4.0569 0.1645 -1.8523 C 0 0 0 0 0 0 5.3602 0.5541 -0.2552 H 0 0 0 0 0 0 3.7310 1.7266 -0.0648 O 0 0 0 0 0 0 1.8505 -1.4698 1.6699 O 0 0 0 0 0 0 4.9074 0.7969 -2.7795 C 0 0 0 0 0 0 5.6973 1.4608 -2.4322 H 0 0 0 0 0 0 4.7579 0.5921 -4.1533 C 0 0 0 0 0 0 5.4349 1.0902 -4.8401 H 0 0 0 0 0 0 3.7469 -0.2439 -4.6112 C 0 0 0 0 0 0 3.5649 -0.4801 -5.9418 O 0 0 0 0 0 0 4.2003 0.0584 -6.4409 H 0 0 0 0 0 0 2.8825 -0.8656 -3.7199 C 0 0 0 0 0 0 2.0912 -1.5103 -4.0919 H 0 0 0 0 0 0 3.0304 -0.6572 -2.3465 C 0 0 0 0 0 0 2.3267 -1.1539 -1.6850 H 0 0 0 0 0 0 4.7007 0.0745 2.9124 C 0 0 0 0 0 0 5.2064 -0.3179 4.2487 C 0 0 0 0 0 0 5.7393 -1.6009 4.3929 C 0 0 0 0 0 0 5.7795 -2.5251 3.3872 O 0 0 0 0 0 0 4.7436 -2.3448 2.4076 C 0 0 2 0 0 0 5.8871 -0.8049 1.4105 H 0 0 0 0 0 0 3.7828 -2.4738 2.9245 H 0 0 0 0 0 0 4.9236 -3.4792 1.4121 C 0 0 0 0 0 0 4.2313 1.1890 2.7135 O 0 0 0 0 0 0 3.8457 -4.3195 1.0940 C 0 0 0 0 0 0 2.8722 -4.1636 1.5571 H 0 0 0 0 0 0 3.9947 -5.3668 0.1747 C 0 0 0 0 0 0 3.1287 -5.9868 -0.0327 H 0 0 0 0 0 0 5.2266 -5.5914 -0.4399 C 0 0 0 0 0 0 5.5082 -6.5781 -1.3468 O 0 0 0 0 0 0 4.4629 -7.4958 -1.6461 C 0 0 0 0 0 0 4.8555 -8.2291 -2.3571 H 0 0 0 0 0 0 3.6184 -6.9879 -2.1234 H 0 0 0 0 0 0 6.3023 -4.7553 -0.1309 C 0 0 0 0 0 0 7.2683 -4.9225 -0.5999 H 0 0 0 0 0 0 6.1559 -3.7096 0.7848 C 0 0 0 0 0 0 7.0170 -3.0860 1.0149 H 0 0 0 0 0 0 4.1439 -8.0381 -0.7498 H 0 0 0 0 0 0 5.2081 0.5429 5.3557 C 0 0 0 0 0 0 5.7518 0.1321 6.5787 C 0 0 0 0 0 0 5.7512 0.8000 7.4338 H 0 0 0 0 0 0 6.3006 -1.1408 6.6876 C 0 0 0 0 0 0 6.8521 -1.5869 7.8517 O 0 0 0 0 0 0 6.8147 -0.8848 8.5223 H 0 0 0 0 0 0 6.3014 -2.0072 5.6032 C 0 0 0 0 0 0 4.6846 1.8021 5.2664 O 0 0 0 0 0 0 4.7648 2.2646 6.1153 H 0 0 0 0 0 0 6.7280 -3.0014 5.7023 H 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 33 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 22 2 0 0 0 18 31 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 31 2 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 41 2 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 40 42 2 0 0 0 40 53 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 44 45 1 0 0 0 44 46 2 0 0 0 46 47 1 0 0 0 46 51 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 55 1 0 0 0 51 52 1 0 0 0 51 53 2 0 0 0 53 54 1 0 0 0 56 57 2 0 0 0 56 63 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 59 60 1 0 0 0 59 62 2 0 0 0 60 61 1 0 0 0 62 65 1 0 0 0 63 64 1 0 0 0 M END > 82 > GUI_9.1 > 2 > 0 > 0 > 0 > 0 > 6 > 0 > -2 > 556.525 > 5.106 > 806.917 > 113.192 > 270.674 > 423.050 > 0.000 > 1521.296 > 3.000 > 8.000 > 0.0171370 > 0.0171720 > 0.7927670 > 54.916 > 17.973 > 28.236 > 17.330 > 3.808 > -6.854 > -8.833 > -6.903 > 26.860 > -2.669 > 9.917 > -4.442 > 8.975 > 0.443 > 10 > 0.830 > 1 > 61.862 > 0.000 > 0.000 > 167.222 > 10 > 1 > 2 > 32 > 0 > 32 > 4 > 41 > 3e-06 $$$$ GUI_10 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 2.2548 1.7705 0.3618 C 0 0 0 0 0 0 1.5315 2.9535 0.1857 C 0 0 0 0 0 0 2.0253 3.8131 -0.2573 H 0 0 0 0 0 0 0.1958 3.0129 0.5812 C 0 0 0 0 0 0 -0.5467 4.1455 0.4145 O 0 0 0 0 0 0 -0.0198 4.8072 -0.0644 H 0 0 0 0 0 0 -0.4243 1.9145 1.1670 C 0 0 0 0 0 0 -1.4613 1.9699 1.4813 H 0 0 0 0 0 0 0.3054 0.7468 1.3532 C 0 0 0 0 0 0 -0.3297 -0.3097 1.9544 O 0 0 0 0 0 0 0.3432 -1.0281 2.0540 H 0 0 0 0 0 0 1.6427 0.6723 0.9447 C 0 0 0 0 0 0 2.4079 -0.5538 1.1634 C 0 0 0 0 0 0 3.8201 -0.6439 0.6396 C 0 0 2 0 0 0 3.8394 -1.5352 0.0018 H 0 0 0 0 0 0 4.8487 -0.9021 1.7841 C 0 0 1 0 0 0 4.1930 0.5473 -0.2795 C 0 0 1 0 0 0 4.0676 0.2636 -1.7760 C 0 0 0 0 0 0 5.2613 0.7390 -0.1137 H 0 0 0 0 0 0 3.5616 1.8031 -0.0165 O 0 0 0 0 0 0 1.8615 -1.4790 1.7651 O 0 0 0 0 0 0 5.0467 0.7654 -2.6504 C 0 0 0 0 0 0 5.8781 1.3531 -2.2643 H 0 0 0 0 0 0 4.9809 0.5265 -4.0284 C 0 0 0 0 0 0 5.7674 0.9363 -4.6532 H 0 0 0 0 0 0 3.9278 -0.2144 -4.5608 C 0 0 0 0 0 0 3.7506 -0.5317 -5.8797 O 0 0 0 0 0 0 4.7610 -0.1052 -6.7851 C 0 0 0 0 0 0 4.4842 -0.4562 -7.7840 H 0 0 0 0 0 0 5.7306 -0.5477 -6.5337 H 0 0 0 0 0 0 4.8217 0.9875 -6.8216 H 0 0 0 0 0 0 2.9350 -0.6934 -3.7043 C 0 0 0 0 0 0 2.1027 -1.2623 -4.1121 H 0 0 0 0 0 0 2.9967 -0.4532 -2.3278 C 0 0 0 0 0 0 2.1949 -0.8434 -1.7076 H 0 0 0 0 0 0 4.7279 0.0951 2.9330 C 0 0 0 0 0 0 5.2937 -0.3098 4.2409 C 0 0 0 0 0 0 5.8289 -1.5955 4.3492 C 0 0 0 0 0 0 5.8232 -2.5106 3.3342 O 0 0 0 0 0 0 4.7513 -2.3166 2.3958 C 0 0 2 0 0 0 5.8628 -0.7671 1.3812 H 0 0 0 0 0 0 3.8123 -2.4511 2.9495 H 0 0 0 0 0 0 4.8915 -3.4402 1.3822 C 0 0 0 0 0 0 4.2367 1.2058 2.7666 O 0 0 0 0 0 0 3.8011 -4.2757 1.0960 C 0 0 0 0 0 0 2.8436 -4.1182 1.5907 H 0 0 0 0 0 0 3.9171 -5.3223 0.1712 C 0 0 0 0 0 0 3.0427 -5.9388 -0.0093 H 0 0 0 0 0 0 5.1284 -5.5517 -0.4813 C 0 0 0 0 0 0 5.3793 -6.5431 -1.3924 O 0 0 0 0 0 0 4.3231 -7.4604 -1.6529 C 0 0 0 0 0 0 4.6913 -8.1981 -2.3724 H 0 0 0 0 0 0 3.4645 -6.9534 -2.1054 H 0 0 0 0 0 0 6.2149 -4.7169 -0.2085 C 0 0 0 0 0 0 7.1647 -4.8858 -0.7088 H 0 0 0 0 0 0 6.1011 -3.6715 0.7125 C 0 0 0 0 0 0 6.9712 -3.0510 0.9155 H 0 0 0 0 0 0 4.0324 -7.9975 -0.7439 H 0 0 0 0 0 0 5.3484 0.5411 5.3539 C 0 0 0 0 0 0 5.9444 0.1173 6.5480 C 0 0 0 0 0 0 5.9845 0.7776 7.4080 H 0 0 0 0 0 0 6.4928 -1.1583 6.6210 C 0 0 0 0 0 0 7.0939 -1.6170 7.7553 O 0 0 0 0 0 0 7.0868 -0.9222 8.4345 H 0 0 0 0 0 0 6.4427 -2.0146 5.5298 C 0 0 0 0 0 0 4.8283 1.8037 5.2985 O 0 0 0 0 0 0 4.9501 2.2585 6.1466 H 0 0 0 0 0 0 6.8704 -3.0108 5.6007 H 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 36 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 22 2 0 0 0 18 34 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 32 33 1 0 0 0 32 34 2 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 36 44 2 0 0 0 37 38 2 0 0 0 37 59 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 43 45 2 0 0 0 43 56 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 47 48 1 0 0 0 47 49 2 0 0 0 49 50 1 0 0 0 49 54 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 58 1 0 0 0 54 55 1 0 0 0 54 56 2 0 0 0 56 57 1 0 0 0 59 60 2 0 0 0 59 66 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 62 63 1 0 0 0 62 65 2 0 0 0 63 64 1 0 0 0 65 68 1 0 0 0 66 67 1 0 0 0 M END > 83 > GUI_10.1 > 2 > 0 > 0 > 0 > 0 > 6 > 0 > -2 > 570.551 > 5.240 > 836.972 > 204.769 > 215.331 > 416.872 > 0.000 > 1576.581 > 2.000 > 8.000 > 0.0174180 > 0.0135170 > 0.7827060 > 57.069 > 17.873 > 27.225 > 15.519 > 4.682 > -7.460 > -9.212 > -7.036 > 89.933 > -2.141 > 36.615 > -3.443 > 8.945 > 0.440 > 10 > 1.017 > 1 > 76.375 > 0.000 > 0.000 > 153.018 > 10 > 1 > 2 > 32 > 0 > 32 > 4 > 42 > 7e-06 $$$$ KEN2_3 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.2289 0.7414 -0.6324 C 0 0 1 0 0 0 1.3106 0.4485 -2.1572 C 0 0 0 0 0 0 2.2390 -0.0343 -2.4562 H 0 0 0 0 0 0 1.2678 1.3844 -2.7288 H 0 0 0 0 0 0 0.4885 -0.1781 -2.5112 H 0 0 0 0 0 0 -0.1200 1.5708 -0.4115 C 0 0 1 0 0 0 -0.4650 1.8884 -1.4084 H 0 0 0 0 0 0 -1.3064 0.7212 0.1963 C 0 0 2 0 0 0 -1.1254 0.6154 1.2769 H 0 0 0 0 0 0 -1.3225 -0.6800 -0.4148 C 0 0 0 0 0 0 -1.4910 -0.6047 -1.4960 H 0 0 0 0 0 0 -2.1555 -1.2753 -0.0273 H 0 0 0 0 0 0 -0.0286 -1.4533 -0.1451 C 0 0 0 0 0 0 0.1829 -2.0683 -1.0255 H 0 0 0 0 0 0 -0.2225 -2.1550 0.6750 H 0 0 0 0 0 0 1.1805 -0.5675 0.2320 C 0 0 1 0 0 0 0.9741 -0.2046 1.2523 H 0 0 0 0 0 0 2.5239 -1.3800 0.3959 C 0 0 0 0 0 0 2.8974 -2.2686 -0.8087 C 0 0 0 0 0 0 3.0792 -1.7048 -1.7218 H 0 0 0 0 0 0 2.1291 -3.0181 -1.0209 H 0 0 0 0 0 0 3.8216 -2.8238 -0.6041 H 0 0 0 0 0 0 2.3989 -2.3385 1.6107 C 0 0 0 0 0 0 2.0986 -1.7993 2.5161 H 0 0 0 0 0 0 3.3557 -2.8296 1.8251 H 0 0 0 0 0 0 1.6639 -3.1299 1.4313 H 0 0 0 0 0 0 3.6929 -0.4141 0.7053 C 0 0 0 0 0 0 4.6474 -0.9560 0.7046 H 0 0 0 0 0 0 3.5756 -0.0122 1.7212 H 0 0 0 0 0 0 3.7860 0.7580 -0.2609 C 0 0 0 0 0 0 4.0365 0.4140 -1.2688 H 0 0 0 0 0 0 4.6111 1.4102 0.0504 H 0 0 0 0 0 0 2.4911 1.5645 -0.2550 C 0 0 0 0 0 0 2.6034 2.4210 -0.9314 H 0 0 0 0 0 0 2.3866 1.9730 0.7566 H 0 0 0 0 0 0 0.0270 2.8872 0.4095 C 0 0 0 0 0 0 0.6988 3.5870 -0.0980 H 0 0 0 0 0 0 0.4221 2.6765 1.4093 H 0 0 0 0 0 0 -1.3102 3.5040 0.5550 C 0 0 0 0 0 0 -2.5405 2.9068 0.4016 C 0 0 0 0 0 0 -2.6904 1.4594 0.0302 C 0 0 2 0 0 0 -2.9778 1.4220 -1.0295 H 0 0 0 0 0 0 -3.7968 0.7862 0.8504 C 0 0 0 0 0 0 -4.7473 1.3217 0.7479 H 0 0 0 0 0 0 -3.5438 0.7645 1.9164 H 0 0 0 0 0 0 -3.9774 -0.2407 0.5214 H 0 0 0 0 0 0 -1.4225 4.8132 0.8753 O 0 0 0 0 0 0 -2.7583 5.0720 0.9165 C 0 0 0 0 0 0 -3.0264 6.0905 1.1577 H 0 0 0 0 0 0 -3.4865 3.9377 0.6251 C 0 0 0 0 0 0 -4.5642 3.8709 0.5820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 16 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 39 40 2 0 0 0 39 47 1 0 0 0 40 41 1 0 0 0 40 50 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 50 51 1 0 0 0 M END > 84 > KEN2_3.1 > 4 > 0 > 0 > 0 > 0 > 0 > 0 > 2 > 286.456 > 1.178 > 506.191 > 406.689 > 0.000 > 99.502 > 0.000 > 970.673 > 0.000 > 0.500 > 0.0014290 > 0.0000000 > 0.9366250 > 33.643 > 8.350 > 10.799 > 2.107 > 4.317 > -7.490 > -7.490 > -3.032 > 9906.038 > 0.778 > 5899.293 > -1.169 > 8.902 > -0.677 > 3 > 1.302 > 1 > 100.000 > 0.000 > 0.000 > 8.904 > 1 > 0 > 1 > 17 > 0 > 17 > 12 > 21 > 0.000628 $$$$ KEN2_4 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.1830 0.7553 -0.5952 C 0 0 1 0 0 0 1.2496 0.4418 -2.1211 C 0 0 0 0 0 0 2.1972 0.0128 -2.4383 H 0 0 0 0 0 0 1.1494 1.3645 -2.7073 H 0 0 0 0 0 0 0.4573 -0.2327 -2.4520 H 0 0 0 0 0 0 -0.1601 1.5995 -0.3911 C 0 0 1 0 0 0 -0.4674 1.9404 -1.3926 H 0 0 0 0 0 0 -1.3848 0.7648 0.1578 C 0 0 2 0 0 0 -1.2942 0.6960 1.2512 H 0 0 0 0 0 0 -1.3659 -0.6600 -0.3923 C 0 0 0 0 0 0 -1.5150 -0.6301 -1.4784 H 0 0 0 0 0 0 -2.2043 -1.2444 0.0017 H 0 0 0 0 0 0 -0.0709 -1.4264 -0.0703 C 0 0 0 0 0 0 0.1407 -2.0677 -0.9309 H 0 0 0 0 0 0 -0.2932 -2.0975 0.7695 H 0 0 0 0 0 0 1.1497 -0.5437 0.2987 C 0 0 2 0 0 0 0.8800 -0.0961 1.6529 O 0 0 0 0 0 0 1.6248 0.4394 1.9683 H 0 0 0 0 0 0 2.5063 -1.3717 0.3855 C 0 0 0 0 0 0 2.8258 -2.2381 -0.8549 C 0 0 0 0 0 0 2.9739 -1.6632 -1.7653 H 0 0 0 0 0 0 2.0511 -2.9863 -1.0458 H 0 0 0 0 0 0 3.7578 -2.7977 -0.7021 H 0 0 0 0 0 0 2.4644 -2.3718 1.5776 C 0 0 0 0 0 0 2.3129 -1.8678 2.5378 H 0 0 0 0 0 0 3.4079 -2.9253 1.6587 H 0 0 0 0 0 0 1.6658 -3.1106 1.4543 H 0 0 0 0 0 0 3.7022 -0.4154 0.6478 C 0 0 0 0 0 0 4.6499 -0.9643 0.5702 H 0 0 0 0 0 0 3.6665 -0.0426 1.6798 H 0 0 0 0 0 0 3.7522 0.7842 -0.2911 C 0 0 0 0 0 0 3.9896 0.4613 -1.3093 H 0 0 0 0 0 0 4.5792 1.4373 0.0139 H 0 0 0 0 0 0 2.4535 1.5899 -0.2598 C 0 0 0 0 0 0 2.5462 2.4316 -0.9579 H 0 0 0 0 0 0 2.3759 2.0295 0.7407 H 0 0 0 0 0 0 -0.0303 2.9050 0.4491 C 0 0 0 0 0 0 0.6671 3.6030 -0.0255 H 0 0 0 0 0 0 0.3259 2.6833 1.4608 H 0 0 0 0 0 0 -1.3692 3.5351 0.5380 C 0 0 0 0 0 0 -2.5976 2.9583 0.2988 C 0 0 0 0 0 0 -2.7424 1.5191 -0.1153 C 0 0 2 0 0 0 -2.9365 1.5049 -1.1965 H 0 0 0 0 0 0 -3.9247 0.8480 0.5912 C 0 0 0 0 0 0 -4.8542 1.4032 0.4225 H 0 0 0 0 0 0 -3.7634 0.7952 1.6737 H 0 0 0 0 0 0 -4.0924 -0.1669 0.2200 H 0 0 0 0 0 0 -1.4842 4.8378 0.8834 O 0 0 0 0 0 0 -2.8171 5.1130 0.8555 C 0 0 0 0 0 0 -3.0862 6.1287 1.1071 H 0 0 0 0 0 0 -3.5417 3.9962 0.4949 C 0 0 0 0 0 0 -4.6160 3.9454 0.3902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 16 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 40 41 2 0 0 0 40 48 1 0 0 0 41 42 1 0 0 0 41 51 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 47 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 51 52 1 0 0 0 M END > 85 > KEN2_4.1 > 1 > 0 > 0 > 0 > 0 > 1 > 0 > 1 > 302.456 > 2.247 > 517.732 > 404.799 > 13.311 > 99.622 > 0.000 > 979.099 > 1.000 > 1.250 > 0.0051560 > 0.0024140 > 0.9210380 > 33.339 > 8.652 > 12.596 > 4.209 > 4.906 > -5.051 > -5.053 > -3.285 > 7407.498 > 0.399 > 4308.856 > -1.318 > 8.837 > -0.730 > 4 > 1.003 > 3 > 100.000 > 0.000 > 0.000 > 21.743 > 2 > 0 > 0 > 17 > 0 > 17 > 12 > 22 > 0.129456 $$$$ KEN2_5 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.1735 0.7157 -0.5416 C 0 0 2 0 0 0 -0.1638 1.5860 -0.4162 C 0 0 1 0 0 0 -1.3718 0.8227 0.2532 C 0 0 2 0 0 0 -1.4231 -0.6132 -0.2655 C 0 0 0 0 0 0 -0.1782 -1.4109 0.1173 C 0 0 0 0 0 0 1.0860 -0.5585 0.3719 C 0 0 1 0 0 0 -1.5350 -0.6033 -1.3567 H 0 0 0 0 0 0 -2.2967 -1.1502 0.1171 H 0 0 0 0 0 0 -0.0262 -2.1718 -0.6504 H 0 0 0 0 0 0 -0.4070 -1.9644 1.0374 H 0 0 0 0 0 0 2.4143 -1.4030 0.5164 C 0 0 1 0 0 0 3.5540 -0.4357 0.9282 C 0 0 0 0 0 0 3.7206 0.7193 -0.0510 C 0 0 0 0 0 0 2.4364 1.5367 -0.1490 C 0 0 0 0 0 0 1.3180 0.3374 -2.0405 C 0 0 0 0 0 0 0.9311 -0.1439 1.3829 H 0 0 0 0 0 0 2.2581 -2.4511 1.6426 C 0 0 0 0 0 0 4.5128 -0.9579 1.0315 H 0 0 0 0 0 0 3.3391 -0.0227 1.9237 H 0 0 0 0 0 0 4.0297 0.3536 -1.0353 H 0 0 0 0 0 0 4.5300 1.3708 0.3002 H 0 0 0 0 0 0 2.5943 2.3569 -0.8602 H 0 0 0 0 0 0 2.2925 1.9944 0.8363 H 0 0 0 0 0 0 2.2550 -0.1759 -2.2630 H 0 0 0 0 0 0 1.3125 1.2377 -2.6676 H 0 0 0 0 0 0 0.5012 -0.3024 -2.3858 H 0 0 0 0 0 0 1.9154 -1.9887 2.5748 H 0 0 0 0 0 0 3.2111 -2.9517 1.8524 H 0 0 0 0 0 0 1.5450 -3.2368 1.3690 H 0 0 0 0 0 0 0.0001 2.9773 0.2687 C 0 0 0 0 0 0 -1.3239 3.6331 0.3368 C 0 0 0 0 0 0 -2.5644 3.0471 0.2412 C 0 0 0 0 0 0 -2.7422 1.5726 0.0264 C 0 0 2 0 0 0 -1.1912 0.7914 1.3383 H 0 0 0 0 0 0 -0.4931 1.8079 -1.4441 H 0 0 0 0 0 0 0.6922 3.6086 -0.2979 H 0 0 0 0 0 0 0.3771 2.8631 1.2908 H 0 0 0 0 0 0 -3.0456 1.4302 -1.0199 H 0 0 0 0 0 0 -3.8494 1.0116 0.9272 C 0 0 0 0 0 0 -1.4114 4.9713 0.5151 O 0 0 0 0 0 0 -2.7419 5.2588 0.5194 C 0 0 0 0 0 0 -3.4909 4.1139 0.3465 C 0 0 0 0 0 0 -4.5695 4.0632 0.3037 H 0 0 0 0 0 0 -2.9908 6.3024 0.6483 H 0 0 0 0 0 0 -4.7934 1.5462 0.7732 H 0 0 0 0 0 0 -3.5856 1.1075 1.9866 H 0 0 0 0 0 0 -4.0472 -0.0434 0.7200 H 0 0 0 0 0 0 2.8038 -2.2230 -0.7352 C 0 0 0 0 0 0 2.0218 -2.6557 -1.5711 O 0 0 0 0 0 0 4.1453 -2.4813 -0.7606 O 0 0 0 0 0 0 4.5849 -3.2664 -1.8711 C 0 0 0 0 0 0 5.6692 -3.3845 -1.7939 H 0 0 0 0 0 0 4.3573 -2.7580 -2.8132 H 0 0 0 0 0 0 4.1240 -4.2585 -1.8427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 16 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 21 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 30 31 1 0 0 0 30 36 1 0 0 0 30 37 1 0 0 0 31 32 2 0 0 0 31 40 1 0 0 0 32 33 1 0 0 0 32 42 1 0 0 0 33 38 1 0 0 0 33 39 1 0 0 0 39 45 1 0 0 0 39 46 1 0 0 0 39 47 1 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 41 44 1 0 0 0 42 43 1 0 0 0 48 49 2 0 0 0 48 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 1 0 0 0 M END > 86 > KEN2_5.1 > 0 > 0 > 0 > 0 > 0 > 1 > 0 > 1 > 330.466 > 2.025 > 560.657 > 446.229 > 14.949 > 99.479 > 0.000 > 1061.649 > 0.000 > 2.500 > 0.0038630 > 0.0000000 > 0.8976800 > 36.641 > 9.057 > 12.928 > 4.089 > 5.017 > -5.370 > -5.173 > -3.662 > 7147.182 > 0.380 > 4145.421 > -1.349 > 8.910 > -0.670 > 3 > 0.989 > 3 > 100.000 > 0.000 > 0.000 > 33.243 > 3 > 1 > 0 > 17 > 0 > 17 > 12 > 24 > 0.063197 $$$$ KEN2_6 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.1668 0.7073 -0.5217 C 0 0 2 0 0 0 -0.1628 1.5898 -0.4111 C 0 0 1 0 0 0 -1.4122 0.8295 0.1840 C 0 0 2 0 0 0 -1.4264 -0.6241 -0.2809 C 0 0 0 0 0 0 -0.1772 -1.4108 0.1440 C 0 0 0 0 0 0 1.0871 -0.5534 0.4240 C 0 0 1 0 0 0 -1.5260 -0.6537 -1.3727 H 0 0 0 0 0 0 -2.3007 -1.1563 0.1080 H 0 0 0 0 0 0 -0.0169 -2.1716 -0.6199 H 0 0 0 0 0 0 -0.4396 -1.9609 1.0583 H 0 0 0 0 0 0 2.4308 -1.3991 0.5233 C 0 0 1 0 0 0 3.6051 -0.4384 0.8727 C 0 0 0 0 0 0 3.7291 0.7231 -0.1081 C 0 0 0 0 0 0 2.4423 1.5422 -0.1904 C 0 0 0 0 0 0 1.2907 0.2979 -2.0196 C 0 0 0 0 0 0 0.8376 -0.0483 1.7679 O 0 0 0 0 0 0 1.5146 0.6007 2.0122 H 0 0 0 0 0 0 2.3412 -2.4538 1.6553 C 0 0 0 0 0 0 4.5639 -0.9699 0.9110 H 0 0 0 0 0 0 3.4763 -0.0339 1.8848 H 0 0 0 0 0 0 4.0185 0.3566 -1.0984 H 0 0 0 0 0 0 4.5453 1.3789 0.2190 H 0 0 0 0 0 0 2.5794 2.3330 -0.9392 H 0 0 0 0 0 0 2.3342 2.0527 0.7724 H 0 0 0 0 0 0 2.2265 -0.2141 -2.2484 H 0 0 0 0 0 0 1.2753 1.1854 -2.6649 H 0 0 0 0 0 0 0.4728 -0.3492 -2.3457 H 0 0 0 0 0 0 2.1309 -1.9982 2.6284 H 0 0 0 0 0 0 3.2833 -3.0066 1.7554 H 0 0 0 0 0 0 1.5621 -3.1963 1.4509 H 0 0 0 0 0 0 -0.0171 2.9590 0.3197 C 0 0 0 0 0 0 -1.3406 3.6245 0.3393 C 0 0 0 0 0 0 -2.5790 3.0567 0.1385 C 0 0 0 0 0 0 -2.7527 1.5917 -0.1522 C 0 0 2 0 0 0 -1.3263 0.8297 1.2799 H 0 0 0 0 0 0 -0.4463 1.8498 -1.4436 H 0 0 0 0 0 0 0.7023 3.6006 -0.1994 H 0 0 0 0 0 0 0.3185 2.8135 1.3522 H 0 0 0 0 0 0 -2.9487 1.4910 -1.2284 H 0 0 0 0 0 0 -3.9491 1.0095 0.6085 C 0 0 0 0 0 0 -1.4289 4.9544 0.5720 O 0 0 0 0 0 0 -2.7549 5.2554 0.5065 C 0 0 0 0 0 0 -3.5011 4.1278 0.2349 C 0 0 0 0 0 0 -4.5753 4.0913 0.1233 H 0 0 0 0 0 0 -3.0032 6.2946 0.6674 H 0 0 0 0 0 0 -4.8661 1.5691 0.3926 H 0 0 0 0 0 0 -3.7874 1.0461 1.6916 H 0 0 0 0 0 0 -4.1410 -0.0292 0.3261 H 0 0 0 0 0 0 2.7690 -2.2266 -0.7402 C 0 0 0 0 0 0 1.9571 -2.6659 -1.5426 O 0 0 0 0 0 0 4.1089 -2.4830 -0.8237 O 0 0 0 0 0 0 4.5028 -3.2747 -1.9471 C 0 0 0 0 0 0 5.5896 -3.3906 -1.9147 H 0 0 0 0 0 0 4.2347 -2.7725 -2.8818 H 0 0 0 0 0 0 4.0453 -4.2672 -1.8929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 16 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 31 37 1 0 0 0 31 38 1 0 0 0 32 33 2 0 0 0 32 41 1 0 0 0 33 34 1 0 0 0 33 43 1 0 0 0 34 39 1 0 0 0 34 40 1 0 0 0 40 46 1 0 0 0 40 47 1 0 0 0 40 48 1 0 0 0 41 42 1 0 0 0 42 43 2 0 0 0 42 45 1 0 0 0 43 44 1 0 0 0 49 50 2 0 0 0 49 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 52 55 1 0 0 0 M END > 87 > KEN2_6.1 > 1 > 0 > 0 > 0 > 0 > 2 > 0 > 1 > 346.466 > 2.949 > 555.337 > 428.872 > 26.908 > 99.557 > 0.000 > 1061.600 > 0.000 > 2.250 > 0.0081900 > 0.0000000 > 0.9062530 > 35.998 > 9.179 > 12.680 > 3.691 > 5.056 > -5.237 > -5.629 > -3.524 > 5504.662 > 0.225 > 3126.023 > -1.473 > 8.869 > -0.701 > 4 > 1.013 > 3 > 100.000 > 0.000 > 0.000 > 45.999 > 4 > 1 > 0 > 17 > 0 > 17 > 12 > 25 > 0.067584 $$$$ KEN2_7 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.1821 0.7096 -0.5106 C 0 0 2 0 0 0 -0.1505 1.5884 -0.4106 C 0 0 1 0 0 0 -1.4019 0.8243 0.1755 C 0 0 2 0 0 0 -1.4084 -0.6300 -0.2876 C 0 0 0 0 0 0 -0.1578 -1.4119 0.1422 C 0 0 0 0 0 0 1.0997 -0.5494 0.4360 C 0 0 1 0 0 0 -1.5042 -0.6612 -1.3797 H 0 0 0 0 0 0 -2.2821 -1.1650 0.0988 H 0 0 0 0 0 0 0.0143 -2.1658 -0.6262 H 0 0 0 0 0 0 -0.4236 -1.9692 1.0511 H 0 0 0 0 0 0 2.4434 -1.3912 0.5445 C 0 0 1 0 0 0 3.6188 -0.4322 0.8914 C 0 0 0 0 0 0 3.7418 0.7330 -0.0852 C 0 0 0 0 0 0 2.4526 1.5481 -0.1706 C 0 0 0 0 0 0 1.3173 0.2968 -2.0068 C 0 0 0 0 0 0 0.8379 -0.0445 1.7767 O 0 0 0 0 0 0 1.5236 0.5908 2.0335 H 0 0 0 0 0 0 2.3533 -2.4426 1.6791 C 0 0 0 0 0 0 4.5766 -0.9666 0.9227 H 0 0 0 0 0 0 3.4937 -0.0306 1.9051 H 0 0 0 0 0 0 4.0360 0.3706 -1.0756 H 0 0 0 0 0 0 4.5547 1.3906 0.2465 H 0 0 0 0 0 0 2.5905 2.3415 -0.9164 H 0 0 0 0 0 0 2.3376 2.0550 0.7934 H 0 0 0 0 0 0 2.2521 -0.2205 -2.2267 H 0 0 0 0 0 0 1.3108 1.1832 -2.6536 H 0 0 0 0 0 0 0.4997 -0.3476 -2.3387 H 0 0 0 0 0 0 2.1442 -1.9840 2.6511 H 0 0 0 0 0 0 3.2951 -2.9962 1.7796 H 0 0 0 0 0 0 1.5732 -3.1850 1.4779 H 0 0 0 0 0 0 -0.0147 2.9585 0.3210 C 0 0 0 0 0 0 -1.3409 3.6195 0.3313 C 0 0 0 0 0 0 -2.5757 3.0472 0.1212 C 0 0 0 0 0 0 -2.7421 1.5819 -0.1718 C 0 0 2 0 0 0 -1.3245 0.8258 1.2720 H 0 0 0 0 0 0 -0.4267 1.8472 -1.4454 H 0 0 0 0 0 0 0.7061 3.6024 -0.1934 H 0 0 0 0 0 0 0.3144 2.8144 1.3557 H 0 0 0 0 0 0 -2.9284 1.4812 -1.2497 H 0 0 0 0 0 0 -3.9431 0.9950 0.5780 C 0 0 0 0 0 0 -1.4361 4.9490 0.5647 O 0 0 0 0 0 0 -2.7626 5.2449 0.4901 C 0 0 0 0 0 0 -3.5026 4.1149 0.2121 C 0 0 0 0 0 0 -4.5758 4.0744 0.0929 H 0 0 0 0 0 0 -3.0161 6.2830 0.6504 H 0 0 0 0 0 0 -4.8601 1.5517 0.3548 H 0 0 0 0 0 0 -3.7909 1.0310 1.6626 H 0 0 0 0 0 0 -4.1291 -0.0440 0.2929 H 0 0 0 0 0 0 2.7839 -2.2169 -0.7083 C 0 0 0 0 0 0 2.0093 -2.7063 -1.5131 O 0 0 0 0 0 0 4.1028 -2.4700 -0.8517 O 0 0 0 0 0 0 4.1614 -3.0336 -1.6516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 16 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 31 37 1 0 0 0 31 38 1 0 0 0 32 33 2 0 0 0 32 41 1 0 0 0 33 34 1 0 0 0 33 43 1 0 0 0 34 39 1 0 0 0 34 40 1 0 0 0 40 46 1 0 0 0 40 47 1 0 0 0 40 48 1 0 0 0 41 42 1 0 0 0 42 43 2 0 0 0 42 45 1 0 0 0 43 44 1 0 0 0 49 50 2 0 0 0 49 51 1 0 0 0 51 52 1 0 0 0 M END > 88 > KEN2_7.1 > 0 > 0 > 0 > 1 > 0 > 2 > 0 > -1 > 332.439 > 2.434 > 515.819 > 341.476 > 74.792 > 99.551 > 0.000 > 987.637 > 1.000 > 2.250 > 0.0060010 > 0.0043620 > 0.9298210 > 33.038 > 9.213 > 13.342 > 5.386 > 4.651 > -4.523 > -5.291 > -1.335 > 490.054 > -0.134 > 291.057 > -2.355 > 8.885 > -0.687 > 4 > 0.642 > 3 > 100.000 > 0.000 > 0.000 > 60.129 > 4 > 0 > 0 > 17 > 0 > 17 > 12 > 24 > 0.044035 $$$$ KEN7_1 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.3225 0.5592 -0.7486 C 0 0 0 0 0 0 0.1333 1.0989 -1.1657 O 0 0 0 0 0 0 -1.0801 0.3299 -1.0509 C 0 0 0 0 0 0 -1.8111 0.4991 -2.3883 C 0 0 0 0 0 0 -1.2160 0.0888 -3.2133 H 0 0 0 0 0 0 -1.9642 1.5603 -2.6183 H 0 0 0 0 0 0 -2.7881 0.0033 -2.3891 H 0 0 0 0 0 0 -1.9066 0.9655 0.0733 C 0 0 0 0 0 0 -1.3805 0.8969 1.0332 H 0 0 0 0 0 0 -2.8859 0.4869 0.1837 H 0 0 0 0 0 0 -2.0638 2.0342 -0.1144 H 0 0 0 0 0 0 -0.8893 -1.1394 -0.7719 C 0 0 0 0 0 0 -1.7639 -1.7841 -0.8097 H 0 0 0 0 0 0 0.2955 -1.6710 -0.4650 C 0 0 0 0 0 0 0.4112 -2.7297 -0.2580 H 0 0 0 0 0 0 1.4550 -0.7909 -0.3896 C 0 0 0 0 0 0 2.7030 -1.2612 0.0332 C 0 0 0 0 0 0 2.8342 -2.5795 0.4069 O 0 0 0 0 0 0 3.7701 -2.7163 0.6989 H 0 0 0 0 0 0 3.7997 -0.3945 0.0878 C 0 0 0 0 0 0 3.6792 0.9376 -0.3028 C 0 0 0 0 0 0 2.4319 1.4356 -0.7190 C 0 0 0 0 0 0 2.2724 2.8966 -1.0961 C 0 0 0 0 0 0 3.1845 3.2554 -1.5820 H 0 0 0 0 0 0 1.8669 3.7469 0.0790 C 0 0 0 0 0 0 0.8657 3.5262 0.4505 H 0 0 0 0 0 0 2.5690 4.7226 0.6883 C 0 0 0 0 0 0 1.9799 5.4726 1.8550 C 0 0 0 0 0 0 0.9715 5.1276 2.1068 H 0 0 0 0 0 0 1.9172 6.5414 1.6257 H 0 0 0 0 0 0 2.6062 5.3431 2.7439 H 0 0 0 0 0 0 3.9571 5.1623 0.3129 C 0 0 0 0 0 0 4.3758 4.6215 -0.5375 H 0 0 0 0 0 0 4.6378 5.0159 1.1583 H 0 0 0 0 0 0 3.9559 6.2260 0.0525 H 0 0 0 0 0 0 1.5083 2.9993 -1.8772 H 0 0 0 0 0 0 5.0894 -0.8694 0.6018 C 0 0 0 0 0 0 6.1834 0.1452 0.7476 C 0 0 0 0 0 0 7.1587 -0.3498 0.7121 H 0 0 0 0 0 0 6.0639 0.6027 1.7371 H 0 0 0 0 0 0 6.0425 1.1982 -0.3474 C 0 0 1 0 0 0 6.3811 0.8040 -1.7817 C 0 0 0 0 0 0 6.7535 1.9964 -0.0937 H 0 0 0 0 0 0 4.7391 1.8099 -0.2776 O 0 0 0 0 0 0 5.2022 -2.0471 0.9359 O 0 0 0 0 0 0 6.8968 -0.4503 -2.1384 C 0 0 0 0 0 0 7.0751 -1.2260 -1.3978 H 0 0 0 0 0 0 7.2093 -0.7526 -3.4715 C 0 0 0 0 0 0 7.6019 -1.7411 -3.6868 H 0 0 0 0 0 0 7.0242 0.1974 -4.4742 C 0 0 0 0 0 0 7.2996 0.0300 -5.8042 O 0 0 0 0 0 0 7.7695 -1.2505 -6.2073 C 0 0 0 0 0 0 7.9167 -1.2261 -7.2914 H 0 0 0 0 0 0 7.0317 -2.0299 -5.9892 H 0 0 0 0 0 0 8.7358 -1.4790 -5.7456 H 0 0 0 0 0 0 6.5209 1.4521 -4.1303 C 0 0 0 0 0 0 6.3746 2.2040 -4.9019 H 0 0 0 0 0 0 6.2044 1.7537 -2.8024 C 0 0 0 0 0 0 5.8166 2.7435 -2.5676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 37 38 1 0 0 0 37 45 2 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 42 46 2 0 0 0 42 58 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 50 51 1 0 0 0 50 56 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 52 55 1 0 0 0 56 57 1 0 0 0 56 58 2 0 0 0 58 59 1 0 0 0 M END > 89 > KEN7_1.1 > 1 > 0 > 0 > 0 > 0 > 4 > 0 > 0 > 420.504 > 2.349 > 700.279 > 434.301 > 67.443 > 198.535 > 0.000 > 1325.391 > 0.000 > 4.000 > 0.0041630 > 0.0000000 > 0.8332780 > 46.216 > 12.380 > 17.291 > 6.271 > 5.760 > -6.742 > -7.152 > -5.177 > 2271.642 > -0.325 > 1200.912 > -1.679 > 8.647 > 0.571 > 7 > 1.226 > 1 > 100.000 > 0.000 > 0.000 > 60.784 > 5 > 1 > 2 > 20 > 0 > 20 > 3 > 31 > 0.001595 $$$$ KEN7_2 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.3966 0.5671 -0.7527 C 0 0 0 0 0 0 0.2231 1.1033 -1.2144 O 0 0 0 0 0 0 -0.9893 0.3266 -1.1676 C 0 0 0 0 0 0 -1.6234 0.4512 -2.5583 C 0 0 0 0 0 0 -0.9681 0.0219 -3.3260 H 0 0 0 0 0 0 -1.7659 1.5039 -2.8297 H 0 0 0 0 0 0 -2.5947 -0.0525 -2.6144 H 0 0 0 0 0 0 -1.8978 0.9882 -0.1246 C 0 0 0 0 0 0 -1.4415 0.9508 0.8720 H 0 0 0 0 0 0 -2.8802 0.5062 -0.0708 H 0 0 0 0 0 0 -2.0466 2.0500 -0.3540 H 0 0 0 0 0 0 -0.8133 -1.1322 -0.8306 C 0 0 0 0 0 0 -1.6873 -1.7767 -0.8840 H 0 0 0 0 0 0 0.3564 -1.6558 -0.4590 C 0 0 0 0 0 0 0.4592 -2.7075 -0.2132 H 0 0 0 0 0 0 1.5162 -0.7779 -0.3698 C 0 0 0 0 0 0 2.7529 -1.2463 0.0870 C 0 0 0 0 0 0 2.8720 -2.5599 0.4807 O 0 0 0 0 0 0 3.8014 -2.6953 0.7936 H 0 0 0 0 0 0 3.8524 -0.3840 0.1475 C 0 0 0 0 0 0 3.7398 0.9460 -0.2533 C 0 0 0 0 0 0 2.5046 1.4434 -0.7011 C 0 0 0 0 0 0 2.3577 2.9000 -1.0983 C 0 0 0 0 0 0 3.2885 3.2612 -1.5449 H 0 0 0 0 0 0 1.8951 3.7578 0.0496 C 0 0 0 0 0 0 0.8767 3.5389 0.3717 H 0 0 0 0 0 0 2.5651 4.7380 0.6875 C 0 0 0 0 0 0 1.9175 5.4949 1.8181 C 0 0 0 0 0 0 0.8976 5.1511 2.0205 H 0 0 0 0 0 0 1.8665 6.5623 1.5793 H 0 0 0 0 0 0 2.4978 5.3711 2.7384 H 0 0 0 0 0 0 3.9701 5.1758 0.3797 C 0 0 0 0 0 0 4.4323 4.6267 -0.4424 H 0 0 0 0 0 0 4.6067 5.0388 1.2603 H 0 0 0 0 0 0 3.9815 6.2369 0.1089 H 0 0 0 0 0 0 1.6295 2.9915 -1.9144 H 0 0 0 0 0 0 5.1426 -0.8651 0.6559 C 0 0 0 0 0 0 6.2683 0.1241 0.7298 C 0 0 0 0 0 0 7.2267 -0.3960 0.6377 H 0 0 0 0 0 0 6.2183 0.5877 1.7223 H 0 0 0 0 0 0 6.0939 1.1797 -0.3585 C 0 0 1 0 0 0 6.3316 0.7788 -1.8118 C 0 0 0 0 0 0 6.8336 1.9639 -0.1477 H 0 0 0 0 0 0 4.8055 1.8119 -0.2149 O 0 0 0 0 0 0 5.2361 -2.0319 1.0324 O 0 0 0 0 0 0 6.7667 -0.4978 -2.2021 C 0 0 0 0 0 0 6.9744 -1.2778 -1.4742 H 0 0 0 0 0 0 6.9420 -0.8136 -3.5540 C 0 0 0 0 0 0 7.2714 -1.8124 -3.8243 H 0 0 0 0 0 0 6.6951 0.1507 -4.5248 C 0 0 0 0 0 0 6.8427 -0.1220 -5.8532 O 0 0 0 0 0 0 7.0609 -1.0630 -5.9531 H 0 0 0 0 0 0 6.2876 1.4277 -4.1655 C 0 0 0 0 0 0 6.1024 2.1759 -4.9304 H 0 0 0 0 0 0 6.1102 1.7404 -2.8170 C 0 0 0 0 0 0 5.7839 2.7442 -2.5503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 37 38 1 0 0 0 37 45 2 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 42 46 2 0 0 0 42 55 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 50 51 1 0 0 0 50 53 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 53 55 2 0 0 0 55 56 1 0 0 0 M END > 90 > KEN7_2.1 > 0 > 0 > 0 > 0 > 0 > 4 > 0 > -1 > 406.477 > 2.034 > 671.863 > 342.365 > 122.411 > 207.087 > 0.000 > 1269.469 > 1.000 > 4.000 > 0.0032580 > 0.0059540 > 0.8439160 > 44.059 > 12.547 > 18.285 > 8.100 > 4.989 > -6.397 > -6.890 > -5.045 > 684.033 > -0.823 > 328.162 > -2.662 > 8.673 > 0.595 > 7 > 1.137 > 1 > 100.000 > 0.000 > 0.000 > 75.098 > 5 > 0 > 2 > 20 > 0 > 20 > 3 > 30 > 0.000355 $$$$ KEN11_1 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.3526 0.5374 0.6252 C 0 0 0 0 0 0 0.1817 1.2109 0.9614 C 0 0 0 0 0 0 0.2484 2.1713 1.4642 H 0 0 0 0 0 0 -1.0542 0.6481 0.6347 C 0 0 0 0 0 0 -2.2074 1.3177 0.9545 O 0 0 0 0 0 0 -1.9801 2.1605 1.3784 H 0 0 0 0 0 0 -1.1419 -0.5997 -0.0050 C 0 0 0 0 0 0 -2.4063 -1.0398 -0.3039 O 0 0 0 0 0 0 -2.6360 -2.4278 -0.0878 C 0 0 0 0 0 0 -3.7002 -2.5556 0.1340 H 0 0 0 0 0 0 -2.0728 -2.8210 0.7662 H 0 0 0 0 0 0 -2.4225 -2.9957 -0.9979 H 0 0 0 0 0 0 0.0421 -1.2699 -0.3388 C 0 0 0 0 0 0 -0.0078 -2.4709 -1.0040 O 0 0 0 0 0 0 0.9195 -2.7849 -1.1380 H 0 0 0 0 0 0 1.2817 -0.7007 -0.0082 C 0 0 0 0 0 0 2.5362 -1.4074 -0.3002 C 0 0 0 0 0 0 3.8213 -0.7879 0.2056 C 0 0 1 0 0 0 4.9981 -1.2763 -0.6602 C 0 0 2 0 0 0 5.1183 -2.6993 -0.5480 O 0 0 0 0 0 0 4.2533 -3.0698 -0.8269 H 0 0 0 0 0 0 6.3280 -0.6764 -0.2575 C 0 0 0 0 0 0 4.8033 -1.0656 -1.7197 H 0 0 0 0 0 0 3.9308 -1.1317 1.2430 H 0 0 0 0 0 0 3.6377 0.7252 0.1612 C 0 0 0 0 0 0 3.4918 1.0942 -0.8632 H 0 0 0 0 0 0 4.5180 1.2349 0.5656 H 0 0 0 0 0 0 2.5304 1.1430 0.9694 O 0 0 0 0 0 0 2.4892 -2.4904 -0.8859 O 0 0 0 0 0 0 6.9325 -1.0083 0.9655 C 0 0 0 0 0 0 6.4595 -1.7303 1.6280 H 0 0 0 0 0 0 8.1477 -0.4315 1.3398 C 0 0 0 0 0 0 8.6071 -0.7004 2.2872 H 0 0 0 0 0 0 8.7739 0.4839 0.4965 C 0 0 0 0 0 0 9.7209 0.9309 0.7868 H 0 0 0 0 0 0 8.1880 0.8211 -0.7223 C 0 0 0 0 0 0 8.6797 1.5319 -1.3815 H 0 0 0 0 0 0 6.9724 0.2447 -1.0983 C 0 0 0 0 0 0 6.5330 0.5207 -2.0543 H 0 0 0 0 0 0 1 2 2 0 0 0 1 16 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 1 0 0 0 13 16 2 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 2 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 22 30 2 0 0 0 22 38 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 38 39 1 0 0 0 M END > 91 > KEN11_1.1 > 0 > 0 > 0 > 0 > 0 > 6 > 0 > -1 > 316.310 > 4.825 > 516.308 > 131.352 > 137.475 > 247.481 > 0.000 > 920.475 > 1.000 > 4.700 > 0.0252900 > 0.0091030 > 0.8863350 > 29.194 > 9.837 > 13.853 > 8.351 > 2.454 > -3.072 > -4.598 > -4.551 > 492.298 > -0.965 > 229.977 > -2.605 > 8.993 > 0.956 > 6 > -0.012 > 3 > 89.498 > 0.000 > 0.000 > 96.356 > 6 > 0 > 0 > 16 > 0 > 16 > 2 > 23 > 0.665213 $$$$ KEN11_2 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.1399 0.8548 0.5868 C 0 0 0 0 0 0 -0.0727 1.2224 1.1857 C 0 0 0 0 0 0 -0.1646 2.1541 1.7330 H 0 0 0 0 0 0 -1.1944 0.3946 1.0789 C 0 0 0 0 0 0 -2.3733 0.7636 1.6731 O 0 0 0 0 0 0 -2.2751 1.6327 2.0930 H 0 0 0 0 0 0 -1.1402 -0.8109 0.3732 C 0 0 0 0 0 0 -2.3069 -1.5263 0.2811 O 0 0 0 0 0 0 -2.1634 -2.9218 0.5291 C 0 0 0 0 0 0 -3.1016 -3.2779 0.9662 H 0 0 0 0 0 0 -1.3610 -3.1466 1.2412 H 0 0 0 0 0 0 -2.0149 -3.4611 -0.4109 H 0 0 0 0 0 0 0.0601 -1.1692 -0.2494 C 0 0 0 0 0 0 0.0898 -2.2994 -1.0363 O 0 0 0 0 0 0 0.9242 -2.2725 -1.5680 H 0 0 0 0 0 0 1.2155 -0.3663 -0.1063 C 0 0 0 0 0 0 2.4590 -0.8649 -0.7530 C 0 0 0 0 0 0 3.7760 -0.6227 -0.1227 C 0 0 0 0 0 0 3.8032 -0.2025 0.8750 H 0 0 0 0 0 0 4.8927 -0.9337 -0.7913 C 0 0 0 0 0 0 4.8367 -1.3378 -1.8002 H 0 0 0 0 0 0 6.2468 -0.7359 -0.2592 C 0 0 0 0 0 0 2.2601 1.6426 0.5975 O 0 0 0 0 0 0 2.1897 2.9113 1.2374 C 0 0 0 0 0 0 3.1659 3.3936 1.1285 H 0 0 0 0 0 0 1.9912 2.8013 2.3084 H 0 0 0 0 0 0 1.4453 3.5552 0.7578 H 0 0 0 0 0 0 2.3274 -1.5672 -1.7557 O 0 0 0 0 0 0 6.5683 -0.9762 1.0836 C 0 0 0 0 0 0 5.8101 -1.3118 1.7867 H 0 0 0 0 0 0 7.8774 -0.8051 1.5434 C 0 0 0 0 0 0 8.1135 -0.9936 2.5874 H 0 0 0 0 0 0 8.8810 -0.4025 0.6644 C 0 0 0 0 0 0 9.8989 -0.2720 1.0224 H 0 0 0 0 0 0 8.5783 -0.1757 -0.6764 C 0 0 0 0 0 0 9.3607 0.1323 -1.3653 H 0 0 0 0 0 0 7.2695 -0.3474 -1.1370 C 0 0 0 0 0 0 7.0559 -0.1675 -2.1885 H 0 0 0 0 0 0 1 2 2 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 1 0 0 0 13 16 2 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 2 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 29 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 37 2 0 0 0 37 38 1 0 0 0 M END > 92 > KEN11_2.1 > 0 > 0 > 0 > 0 > 0 > 8 > 1 > -1 > 300.310 > 7.579 > 567.978 > 193.239 > 110.272 > 264.466 > 0.000 > 970.723 > 1.000 > 4.000 > 0.0591710 > 0.0070430 > 0.8347650 > 30.083 > 10.043 > 13.928 > 7.275 > 3.239 > -3.886 > -4.435 > -5.467 > 891.643 > -0.974 > 437.031 > -1.852 > 8.757 > 0.868 > 4 > 0.147 > 3 > 100.000 > 0.000 > 0.000 > 75.422 > 5 > 0 > 0 > 12 > 0 > 12 > 0 > 22 > 0.548939 $$$$ KEN11_3 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.2264 0.8470 0.5506 C 0 0 0 0 0 0 0.0148 1.2581 1.1368 C 0 0 0 0 0 0 -0.0343 2.2014 1.6666 H 0 0 0 0 0 0 -1.1384 0.4707 1.0380 C 0 0 0 0 0 0 -2.3652 0.7690 1.5658 O 0 0 0 0 0 0 -2.4837 1.9797 2.3024 C 0 0 0 0 0 0 -3.5157 2.0546 2.6585 H 0 0 0 0 0 0 -2.2872 2.8489 1.6661 H 0 0 0 0 0 0 -1.8284 1.9741 3.1796 H 0 0 0 0 0 0 -1.0894 -0.7295 0.3330 C 0 0 0 0 0 0 -1.9830 -1.3391 0.2292 H 0 0 0 0 0 0 0.1024 -1.1448 -0.2492 C 0 0 0 0 0 0 0.0598 -2.3178 -0.9633 O 0 0 0 0 0 0 0.9073 -2.3772 -1.4712 H 0 0 0 0 0 0 1.2800 -0.3874 -0.1167 C 0 0 0 0 0 0 2.5069 -0.9548 -0.7352 C 0 0 0 0 0 0 3.8351 -0.7008 -0.1336 C 0 0 0 0 0 0 3.8821 -0.2316 0.8411 H 0 0 0 0 0 0 4.9380 -1.0644 -0.7985 C 0 0 0 0 0 0 4.8617 -1.5189 -1.7844 H 0 0 0 0 0 0 6.3027 -0.8638 -0.2946 C 0 0 0 0 0 0 2.3670 1.6060 0.5590 O 0 0 0 0 0 0 2.3170 2.8988 1.1506 C 0 0 0 0 0 0 3.3032 3.3577 1.0312 H 0 0 0 0 0 0 2.1097 2.8323 2.2235 H 0 0 0 0 0 0 1.5888 3.5392 0.6421 H 0 0 0 0 0 0 2.3541 -1.7182 -1.6894 O 0 0 0 0 0 0 6.6372 -1.0321 1.0559 C 0 0 0 0 0 0 5.8820 -1.3100 1.7867 H 0 0 0 0 0 0 7.9557 -0.8621 1.4890 C 0 0 0 0 0 0 8.2015 -0.9941 2.5394 H 0 0 0 0 0 0 8.9555 -0.5329 0.5759 C 0 0 0 0 0 0 9.9805 -0.4034 0.9133 H 0 0 0 0 0 0 8.6396 -0.3785 -0.7722 C 0 0 0 0 0 0 9.4190 -0.1279 -1.4874 H 0 0 0 0 0 0 7.3215 -0.5489 -1.2059 C 0 0 0 0 0 0 7.0974 -0.4261 -2.2634 H 0 0 0 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 2 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 2 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 28 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 36 37 1 0 0 0 M END > 93 > KEN11_3.1 > 0 > 0 > 0 > 0 > 0 > 7 > 1 > 0 > 284.311 > 7.139 > 562.605 > 197.627 > 76.808 > 288.170 > 0.000 > 955.189 > 0.000 > 3.250 > 0.0533510 > 0.0000000 > 0.8337210 > 30.330 > 9.589 > 11.975 > 5.213 > 3.750 > -4.037 > -4.323 > -5.597 > 1851.531 > -0.595 > 962.763 > -1.248 > 9.118 > 0.791 > 3 > 0.224 > 3 > 100.000 > 0.000 > 0.000 > 56.992 > 4 > 0 > 0 > 12 > 0 > 12 > 0 > 21 > 1.474559 $$$$ KEN11_4 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.2136 0.8257 0.5531 C 0 0 0 0 0 0 -0.0046 1.2280 1.1211 C 0 0 0 0 0 0 -0.1063 2.1633 1.6623 H 0 0 0 0 0 0 -1.1446 0.4338 0.9951 C 0 0 0 0 0 0 -2.2967 0.8869 1.5700 O 0 0 0 0 0 0 -3.0096 0.2490 1.3965 H 0 0 0 0 0 0 -1.1087 -0.7623 0.2950 C 0 0 0 0 0 0 -1.9923 -1.3793 0.1700 H 0 0 0 0 0 0 0.0958 -1.1680 -0.2695 C 0 0 0 0 0 0 0.0661 -2.3392 -0.9885 O 0 0 0 0 0 0 0.9231 -2.3966 -1.4812 H 0 0 0 0 0 0 1.2741 -0.4067 -0.1195 C 0 0 0 0 0 0 2.5088 -0.9702 -0.7281 C 0 0 0 0 0 0 3.8344 -0.7019 -0.1264 C 0 0 0 0 0 0 3.8769 -0.2302 0.8471 H 0 0 0 0 0 0 4.9408 -1.0550 -0.7914 C 0 0 0 0 0 0 4.8679 -1.5124 -1.7762 H 0 0 0 0 0 0 6.3048 -0.8378 -0.2922 C 0 0 0 0 0 0 2.3499 1.5891 0.5821 O 0 0 0 0 0 0 2.2839 2.8680 1.2025 C 0 0 0 0 0 0 3.2703 3.3330 1.1117 H 0 0 0 0 0 0 2.0570 2.7767 2.2696 H 0 0 0 0 0 0 1.5627 3.5171 0.6952 H 0 0 0 0 0 0 2.3646 -1.7412 -1.6777 O 0 0 0 0 0 0 6.6445 -0.9860 1.0594 C 0 0 0 0 0 0 5.8936 -1.2597 1.7962 H 0 0 0 0 0 0 7.9628 -0.8003 1.4867 C 0 0 0 0 0 0 8.2124 -0.9168 2.5381 H 0 0 0 0 0 0 8.9577 -0.4753 0.5668 C 0 0 0 0 0 0 9.9826 -0.3336 0.8997 H 0 0 0 0 0 0 8.6371 -0.3406 -0.7822 C 0 0 0 0 0 0 9.4126 -0.0933 -1.5027 H 0 0 0 0 0 0 7.3191 -0.5266 -1.2100 C 0 0 0 0 0 0 7.0916 -0.4191 -2.2685 H 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 24 2 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 25 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 33 34 1 0 0 0 M END > 94 > KEN11_4.1 > 0 > 0 > 0 > 0 > 0 > 7 > 1 > -2 > 270.284 > 4.302 > 537.167 > 106.358 > 130.757 > 300.052 > 0.000 > 900.961 > 1.000 > 3.250 > 0.0205380 > 0.0060500 > 0.8398340 > 28.273 > 9.757 > 12.555 > 7.064 > 3.005 > -3.758 > -4.114 > -5.555 > 570.079 > -1.094 > 269.492 > -2.200 > 9.182 > 0.814 > 3 > 0.145 > 3 > 93.867 > 0.000 > 0.000 > 71.264 > 4 > 0 > 0 > 12 > 0 > 12 > 0 > 20 > 0.297268 $$$$ KEN11_5 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.2196 0.7842 0.5704 C 0 0 0 0 0 0 0.0176 1.2415 1.1330 C 0 0 0 0 0 0 -1.1546 0.4894 1.0106 C 0 0 0 0 0 0 -1.1154 -0.7098 0.2844 C 0 0 0 0 0 0 0.0874 -1.1714 -0.2657 C 0 0 0 0 0 0 1.2785 -0.4397 -0.1030 C 0 0 0 0 0 0 0.0106 2.1898 1.6597 H 0 0 0 0 0 0 -2.3728 0.8413 1.5305 O 0 0 0 0 0 0 0.0625 -2.3507 -0.9774 O 0 0 0 0 0 0 -2.4355 2.0099 2.3371 C 0 0 0 0 0 0 0.9338 -2.4336 -1.4392 H 0 0 0 0 0 0 2.5157 -1.0144 -0.6934 C 0 0 0 0 0 0 3.8436 -0.7073 -0.1162 C 0 0 0 0 0 0 2.3281 1.5807 0.6628 O 0 0 0 0 0 0 2.0982 2.4255 1.0863 H 0 0 0 0 0 0 4.9474 -1.0943 -0.7670 C 0 0 0 0 0 0 2.3741 -1.8186 -1.6155 O 0 0 0 0 0 0 6.3146 -0.8477 -0.2902 C 0 0 0 0 0 0 6.6636 -0.9160 1.0655 C 0 0 0 0 0 0 7.9848 -0.7062 1.4723 C 0 0 0 0 0 0 8.9735 -0.4368 0.5280 C 0 0 0 0 0 0 8.6438 -0.3817 -0.8243 C 0 0 0 0 0 0 7.3229 -0.5918 -1.2315 C 0 0 0 0 0 0 5.9176 -1.1459 1.8221 H 0 0 0 0 0 0 8.2419 -0.7606 2.5269 H 0 0 0 0 0 0 10.0008 -0.2766 0.8450 H 0 0 0 0 0 0 9.4145 -0.1780 -1.5634 H 0 0 0 0 0 0 7.0885 -0.5470 -2.2930 H 0 0 0 0 0 0 3.8921 -0.1817 0.8286 H 0 0 0 0 0 0 4.8692 -1.6072 -1.7237 H 0 0 0 0 0 0 -2.2550 -1.4716 0.1692 O 0 0 0 0 0 0 -2.9487 -1.1361 -1.0319 C 0 0 0 0 0 0 -3.8554 -1.7470 -1.0759 H 0 0 0 0 0 0 -2.3466 -1.3619 -1.9186 H 0 0 0 0 0 0 -3.2508 -0.0829 -1.0373 H 0 0 0 0 0 0 -3.4617 2.1082 2.7040 H 0 0 0 0 0 0 -2.2053 2.9050 1.7500 H 0 0 0 0 0 0 -1.7770 1.9266 3.2080 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 12 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 16 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 16 18 1 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 28 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 M END > 95 > KEN11_5.1 > 0 > 0 > 0 > 0 > 0 > 8 > 1 > -1 > 300.310 > 7.429 > 562.798 > 193.940 > 102.403 > 266.455 > 0.000 > 962.837 > 0.000 > 3.000 > 0.0573270 > 0.0000000 > 0.8378780 > 29.787 > 9.705 > 11.778 > 4.773 > 3.719 > -4.023 > -4.778 > -5.426 > 1058.794 > -0.891 > 526.221 > -1.700 > 9.021 > 0.875 > 4 > 0.271 > 3 > 100.000 > 0.000 > 0.000 > 76.792 > 5 > 0 > 0 > 12 > 0 > 12 > 0 > 22 > 0.586785 $$$$ KEN11_6 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.2339 0.6576 0.8747 C 0 0 0 0 0 0 0.0082 1.1957 1.3025 C 0 0 0 0 0 0 -1.1974 0.6482 0.8594 C 0 0 0 0 0 0 -1.1701 -0.4385 -0.0124 C 0 0 0 0 0 0 -2.0998 -0.8763 -0.3666 H 0 0 0 0 0 0 0.0477 -0.9693 -0.4345 C 0 0 0 0 0 0 1.2741 -0.4324 0.0002 C 0 0 0 0 0 0 0.0104 2.0417 1.9813 H 0 0 0 0 0 0 -2.4511 1.0763 1.1993 O 0 0 0 0 0 0 -0.0276 -2.0399 -1.2935 O 0 0 0 0 0 0 -2.5437 2.1840 2.0865 C 0 0 0 0 0 0 0.9052 -2.3040 -1.5012 H 0 0 0 0 0 0 2.5259 -1.0714 -0.5083 C 0 0 0 0 0 0 3.8925 -0.5633 -0.0998 C 0 0 0 0 0 0 3.9829 -0.6367 0.9897 H 0 0 0 0 0 0 3.9848 0.4834 -0.4102 H 0 0 0 0 0 0 2.3856 1.2296 1.3379 O 0 0 0 0 0 0 2.1780 1.9705 1.9323 H 0 0 0 0 0 0 5.0172 -1.3757 -0.7479 C 0 0 0 0 0 0 4.9288 -2.4353 -0.4743 H 0 0 0 0 0 0 4.9273 -1.3461 -1.8418 H 0 0 0 0 0 0 2.3856 -2.0291 -1.2747 O 0 0 0 0 0 0 6.3788 -0.8661 -0.3432 C 0 0 0 0 0 0 7.0116 -1.3619 0.8052 C 0 0 0 0 0 0 8.2649 -0.8786 1.1876 C 0 0 0 0 0 0 8.8945 0.1071 0.4291 C 0 0 0 0 0 0 8.2710 0.6122 -0.7108 C 0 0 0 0 0 0 7.0177 0.1301 -1.0946 C 0 0 0 0 0 0 6.5315 -2.1289 1.4085 H 0 0 0 0 0 0 8.7495 -1.2710 2.0776 H 0 0 0 0 0 0 9.8700 0.4822 0.7268 H 0 0 0 0 0 0 8.7604 1.3823 -1.3010 H 0 0 0 0 0 0 6.5426 0.5359 -1.9847 H 0 0 0 0 0 0 -3.6052 2.3927 2.2511 H 0 0 0 0 0 0 -2.0922 3.0797 1.6475 H 0 0 0 0 0 0 -2.0956 1.9500 3.0578 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 13 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 13 14 1 0 0 0 13 22 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 33 1 0 0 0 M END > 96 > KEN11_6.1 > 0 > 0 > 0 > 0 > 0 > 7 > 0 > -1 > 272.300 > 7.030 > 532.332 > 142.818 > 106.205 > 283.309 > 0.000 > 902.922 > 0.000 > 2.250 > 0.0547290 > 0.0000000 > 0.8486900 > 28.192 > 9.294 > 10.881 > 4.322 > 3.598 > -3.987 > -4.531 > -5.331 > 974.449 > -0.841 > 481.061 > -1.807 > 9.197 > 0.466 > 5 > 0.340 > 3 > 100.000 > 0.000 > 0.000 > 69.608 > 4 > 0 > 0 > 12 > 0 > 12 > 0 > 20 > 0.437607 $$$$ KEN11_7 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.2230 0.7207 0.7651 C 0 0 0 0 0 0 0.0027 1.2145 1.2559 C 0 0 0 0 0 0 -1.2065 0.6218 0.8838 C 0 0 0 0 0 0 -1.1796 -0.4614 -0.0048 C 0 0 0 0 0 0 -2.3580 -1.0814 -0.3507 O 0 0 0 0 0 0 -2.8549 -0.5392 -1.5735 C 0 0 0 0 0 0 -3.8045 -1.0346 -1.7971 H 0 0 0 0 0 0 -2.1698 -0.7325 -2.4059 H 0 0 0 0 0 0 -3.0480 0.5356 -1.4835 H 0 0 0 0 0 0 0.0388 -0.9636 -0.4827 C 0 0 0 0 0 0 1.2622 -0.3772 -0.1009 C 0 0 0 0 0 0 0.0130 2.0648 1.9296 H 0 0 0 0 0 0 -2.4451 1.0230 1.3112 O 0 0 0 0 0 0 -0.0081 -2.0444 -1.3365 O 0 0 0 0 0 0 -2.5084 2.0811 2.2582 C 0 0 0 0 0 0 0.9248 -2.2470 -1.6019 H 0 0 0 0 0 0 2.5188 -0.9756 -0.6488 C 0 0 0 0 0 0 3.8830 -0.4937 -0.2027 C 0 0 0 0 0 0 3.9380 -0.5571 0.8898 H 0 0 0 0 0 0 4.0088 0.5470 -0.5212 H 0 0 0 0 0 0 2.3731 1.3488 1.1541 O 0 0 0 0 0 0 2.1700 2.0880 1.7522 H 0 0 0 0 0 0 5.0084 -1.3388 -0.8059 C 0 0 0 0 0 0 4.8775 -2.3958 -0.5389 H 0 0 0 0 0 0 4.9647 -1.3049 -1.9024 H 0 0 0 0 0 0 2.3842 -1.8865 -1.4711 O 0 0 0 0 0 0 6.3662 -0.8717 -0.3414 C 0 0 0 0 0 0 6.9103 -1.3532 0.8575 C 0 0 0 0 0 0 8.1590 -0.9089 1.2968 C 0 0 0 0 0 0 8.8727 0.0231 0.5450 C 0 0 0 0 0 0 8.3376 0.5137 -0.6451 C 0 0 0 0 0 0 7.0886 0.0707 -1.0859 C 0 0 0 0 0 0 6.3616 -2.0769 1.4558 H 0 0 0 0 0 0 8.5742 -1.2895 2.2261 H 0 0 0 0 0 0 9.8448 0.3680 0.8870 H 0 0 0 0 0 0 8.8925 1.2424 -1.2300 H 0 0 0 0 0 0 6.6820 0.4651 -2.0142 H 0 0 0 0 0 0 -3.5613 2.2430 2.5086 H 0 0 0 0 0 0 -2.1206 3.0127 1.8335 H 0 0 0 0 0 0 -1.9832 1.8174 3.1821 H 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 17 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 17 18 1 0 0 0 17 26 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 29 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 37 1 0 0 0 M END > 97 > KEN11_7.1 > 0 > 0 > 0 > 0 > 0 > 8 > 0 > -1 > 302.326 > 7.634 > 567.147 > 225.009 > 95.203 > 246.935 > 0.000 > 978.087 > 0.000 > 3.000 > 0.0595790 > 0.0000000 > 0.8402100 > 30.210 > 9.674 > 11.901 > 4.601 > 3.845 > -4.091 > -4.821 > -5.295 > 1239.058 > -0.818 > 623.694 > -1.636 > 9.049 > 0.559 > 6 > 0.315 > 3 > 100.000 > 0.000 > 0.000 > 75.764 > 5 > 0 > 0 > 12 > 0 > 12 > 0 > 22 > 0.566133 $$$$ KEN11_8 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.2224 0.3361 0.5360 C 0 0 0 0 0 0 1.3355 1.2213 1.1546 C 0 0 0 0 0 0 -0.0397 0.9632 1.1365 C 0 0 0 0 0 0 -0.5198 -0.1797 0.4858 C 0 0 0 0 0 0 -1.5866 -0.3863 0.4656 H 0 0 0 0 0 0 0.3642 -1.0475 -0.1467 C 0 0 0 0 0 0 1.7335 -0.7861 -0.1253 C 0 0 0 0 0 0 1.7471 2.0959 1.6481 H 0 0 0 0 0 0 -1.0090 1.7412 1.7103 O 0 0 0 0 0 0 -0.1559 -2.1405 -0.7884 O 0 0 0 0 0 0 -0.5774 2.9148 2.3882 C 0 0 0 0 0 0 0.6028 -2.6281 -1.1951 H 0 0 0 0 0 0 2.6733 -1.6611 -0.8327 C 0 0 0 0 0 0 4.1135 -1.2389 -0.8534 C 0 0 0 0 0 0 4.7450 -2.1299 -0.9404 H 0 0 0 0 0 0 4.2621 -0.6091 -1.7383 H 0 0 0 0 0 0 3.5545 0.6524 0.5942 O 0 0 0 0 0 0 4.4159 -0.4901 0.4416 C 0 0 2 0 0 0 4.2478 -1.1419 1.3118 H 0 0 0 0 0 0 2.2379 -2.6512 -1.4159 O 0 0 0 0 0 0 5.8588 -0.0225 0.4630 C 0 0 0 0 0 0 6.8286 -0.7639 1.1563 C 0 0 0 0 0 0 8.1647 -0.3559 1.1642 C 0 0 0 0 0 0 8.5482 0.7934 0.4759 C 0 0 0 0 0 0 7.5978 1.5363 -0.2213 C 0 0 0 0 0 0 6.2618 1.1303 -0.2303 C 0 0 0 0 0 0 6.5528 -1.6669 1.6967 H 0 0 0 0 0 0 8.9070 -0.9359 1.7066 H 0 0 0 0 0 0 9.5876 1.1094 0.4820 H 0 0 0 0 0 0 7.8958 2.4324 -0.7590 H 0 0 0 0 0 0 5.5339 1.7224 -0.7811 H 0 0 0 0 0 0 -1.4651 3.4165 2.7854 H 0 0 0 0 0 0 -0.0828 3.6087 1.7005 H 0 0 0 0 0 0 0.0709 2.6659 3.2349 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 13 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 13 14 1 0 0 0 13 20 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 31 1 0 0 0 M END > 98 > KEN11_8.1 > 0 > 0 > 0 > 0 > 0 > 2 > 0 > 0 > 270.284 > 5.681 > 504.671 > 142.377 > 85.352 > 276.942 > 0.000 > 859.974 > 0.000 > 3.250 > 0.0375240 > 0.0000000 > 0.8665900 > 29.623 > 8.759 > 11.784 > 6.158 > 3.056 > -3.753 > -4.135 > -5.011 > 1536.414 > -0.315 > 786.943 > -1.925 > 9.220 > 0.590 > 5 > 0.160 > 3 > 100.000 > 0.000 > 0.000 > 61.756 > 4 > 0 > 0 > 16 > 0 > 16 > 2 > 20 > 0.566863 $$$$ KEN38_2 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 1.3103 0.7471 0.1687 C 0 0 0 0 0 0 0.0601 1.3462 -0.0784 C 0 0 0 0 0 0 0.0264 2.3945 -0.3489 H 0 0 0 0 0 0 -1.1372 0.6172 0.0014 C 0 0 0 0 0 0 -2.3852 1.1470 -0.2250 O 0 0 0 0 0 0 -2.4738 2.5283 -0.5452 C 0 0 0 0 0 0 -3.5320 2.7729 -0.6783 H 0 0 0 0 0 0 -1.9617 2.7487 -1.4876 H 0 0 0 0 0 0 -2.0901 3.1492 0.2710 H 0 0 0 0 0 0 -1.1014 -0.7482 0.3339 C 0 0 0 0 0 0 -2.3143 -1.3875 0.4036 O 0 0 0 0 0 0 -2.3202 -2.7513 0.8022 C 0 0 0 0 0 0 -3.3619 -3.0843 0.8376 H 0 0 0 0 0 0 -1.8986 -2.8732 1.8054 H 0 0 0 0 0 0 -1.7965 -3.3773 0.0724 H 0 0 0 0 0 0 0.1312 -1.3637 0.5580 C 0 0 0 0 0 0 0.1967 -2.4177 0.8099 H 0 0 0 0 0 0 1.3278 -0.6309 0.4586 C 0 0 0 0 0 0 2.6523 -1.3152 0.6781 C 0 0 2 0 0 0 2.9762 -1.3106 2.0527 O 0 0 0 0 0 0 3.8851 -0.9669 2.0408 H 0 0 0 0 0 0 2.5788 -2.3624 0.3611 H 0 0 0 0 0 0 3.7202 -0.6481 -0.0447 N 0 0 0 0 0 0 4.5496 -1.4393 -0.9370 C 0 0 0 0 0 0 3.9273 -2.1318 -1.5158 H 0 0 0 0 0 0 5.2661 -2.0396 -0.3678 H 0 0 0 0 0 0 5.0846 -0.8261 -1.6697 H 0 0 0 0 0 0 3.8299 0.7447 0.0736 C 0 0 0 0 0 0 2.6049 1.4838 0.1387 C 0 0 0 0 0 0 5.0875 1.4384 0.1259 C 0 0 0 0 0 0 5.0866 2.8691 0.1388 C 0 0 0 0 0 0 3.8778 3.5627 0.1574 C 0 0 0 0 0 0 3.8625 4.6511 0.1846 H 0 0 0 0 0 0 2.6621 2.8847 0.1839 C 0 0 0 0 0 0 1.7611 3.4873 0.2518 H 0 0 0 0 0 0 6.3530 0.8014 0.2191 C 0 0 0 0 0 0 6.4477 -0.2735 0.2982 H 0 0 0 0 0 0 7.5097 1.5542 0.2480 C 0 0 0 0 0 0 7.4778 2.9199 0.2111 C 0 0 0 0 0 0 6.2866 3.6037 0.1629 C 0 0 0 0 0 0 6.2925 4.6895 0.1618 H 0 0 0 0 0 0 8.7762 1.0646 0.3255 O 0 0 0 0 0 0 9.5394 2.2889 0.3216 C 0 0 0 0 0 0 10.2143 2.2794 -0.5422 H 0 0 0 0 0 0 10.1404 2.3306 1.2373 H 0 0 0 0 0 0 8.7184 3.4731 0.2537 O 0 0 0 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 29 34 1 0 0 0 30 31 2 0 0 0 30 36 1 0 0 0 31 32 1 0 0 0 31 40 1 0 0 0 32 33 1 0 0 0 32 34 2 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 38 39 1 0 0 0 38 42 1 0 0 0 39 40 2 0 0 0 39 46 1 0 0 0 40 41 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 M END > 99 > KEN38_2.1 > 0 > 0 > 0 > 0 > 0 > 3 > 1 > 1 > 365.385 > 2.500 > 567.102 > 335.350 > 42.191 > 189.561 > 0.000 > 1039.247 > 1.000 > 5.700 > 0.0060160 > 0.0100510 > 0.8749500 > 35.321 > 9.819 > 15.811 > 9.078 > 3.375 > -4.094 > -5.495 > -4.459 > 3942.777 > 0.015 > 2179.424 > -1.341 > 7.971 > 0.886 > 5 > 0.234 > 3 > 100.000 > 0.000 > 0.000 > 59.740 > 6 > 0 > 0 > 21 > 0 > 21 > 2 > 27 > 1.341213 $$$$ KEN38_3 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 1.3152 0.7512 0.2320 C 0 0 0 0 0 0 0.0663 1.3390 -0.0396 C 0 0 0 0 0 0 0.0299 2.3863 -0.3142 H 0 0 0 0 0 0 -1.1240 0.5967 0.0182 C 0 0 0 0 0 0 -2.3733 1.1129 -0.2325 O 0 0 0 0 0 0 -2.4683 2.4893 -0.5714 C 0 0 0 0 0 0 -3.5258 2.7218 -0.7299 H 0 0 0 0 0 0 -1.9383 2.7037 -1.5052 H 0 0 0 0 0 0 -2.1082 3.1236 0.2453 H 0 0 0 0 0 0 -1.0801 -0.7696 0.3508 C 0 0 0 0 0 0 -2.2881 -1.4207 0.3955 O 0 0 0 0 0 0 -2.2836 -2.8005 0.7342 C 0 0 0 0 0 0 -3.3207 -3.1497 0.7268 H 0 0 0 0 0 0 -1.8875 -2.9590 1.7427 H 0 0 0 0 0 0 -1.7308 -3.3874 -0.0066 H 0 0 0 0 0 0 0.1533 -1.3727 0.6053 C 0 0 0 0 0 0 0.2238 -2.4255 0.8593 H 0 0 0 0 0 0 1.3401 -0.6259 0.5297 C 0 0 0 0 0 0 2.6726 -1.2758 0.8112 C 0 0 0 0 0 0 2.9052 -1.1811 1.8795 H 0 0 0 0 0 0 2.6225 -2.3477 0.5838 H 0 0 0 0 0 0 3.7130 -0.6406 0.0116 N 0 0 0 0 0 0 4.4988 -1.4473 -0.9013 C 0 0 0 0 0 0 3.8482 -2.1427 -1.4441 H 0 0 0 0 0 0 5.2349 -2.0449 -0.3548 H 0 0 0 0 0 0 5.0087 -0.8450 -1.6606 H 0 0 0 0 0 0 3.8319 0.7501 0.1277 C 0 0 0 0 0 0 2.6081 1.4918 0.2073 C 0 0 0 0 0 0 5.0893 1.4400 0.1572 C 0 0 0 0 0 0 5.0909 2.8707 0.1775 C 0 0 0 0 0 0 3.8829 3.5670 0.2208 C 0 0 0 0 0 0 3.8709 4.6551 0.2534 H 0 0 0 0 0 0 2.6656 2.8917 0.2593 C 0 0 0 0 0 0 1.7645 3.4927 0.3388 H 0 0 0 0 0 0 6.3527 0.7967 0.2187 C 0 0 0 0 0 0 6.4404 -0.2796 0.2888 H 0 0 0 0 0 0 7.5120 1.5454 0.2285 C 0 0 0 0 0 0 7.4836 2.9117 0.2018 C 0 0 0 0 0 0 6.2940 3.6007 0.1825 C 0 0 0 0 0 0 6.3039 4.6864 0.1875 H 0 0 0 0 0 0 8.7784 1.0516 0.2758 O 0 0 0 0 0 0 9.5449 2.2734 0.2647 C 0 0 0 0 0 0 10.2020 2.2680 -0.6127 H 0 0 0 0 0 0 10.1649 2.3069 1.1681 H 0 0 0 0 0 0 8.7267 3.4608 0.2220 O 0 0 0 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 33 1 0 0 0 29 30 2 0 0 0 29 35 1 0 0 0 30 31 1 0 0 0 30 39 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 33 34 1 0 0 0 35 36 1 0 0 0 35 37 2 0 0 0 37 38 1 0 0 0 37 41 1 0 0 0 38 39 2 0 0 0 38 45 1 0 0 0 39 40 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 M END > 100 > KEN38_3.1 > 2 > 0 > 0 > 0 > 0 > 2 > 1 > 1 > 349.385 > 1.372 > 561.973 > 364.752 > 0.001 > 197.220 > 0.000 > 1021.984 > 0.000 > 4.000 > 0.0018420 > 0.0000000 > 0.8731300 > 35.345 > 9.182 > 13.215 > 5.912 > 4.245 > -5.018 > -5.766 > -4.525 > 9905.811 > 0.443 > 5899.147 > -0.633 > 7.709 > 0.746 > 5 > 0.430 > 3 > 100.000 > 0.000 > 0.000 > 38.240 > 5 > 0 > 0 > 21 > 0 > 21 > 2 > 26 > 0.780767 $$$$ KEN54_1 3D Structure written by MMmdl. 74 79 0 0 1 0 999 V2000 1.3234 0.9858 0.4665 C 0 0 2 0 0 0 1.4032 1.1371 2.0004 C 0 0 0 0 0 0 0.5707 0.6485 2.5125 H 0 0 0 0 0 0 1.4437 2.1824 2.3188 H 0 0 0 0 0 0 2.3015 0.6495 2.4012 H 0 0 0 0 0 0 0.1479 1.8034 -0.2187 C 0 0 1 0 0 0 0.2874 1.6460 -1.2944 H 0 0 0 0 0 0 -1.2738 1.1822 0.0092 C 0 0 2 0 0 0 -1.8491 1.3797 1.4274 C 0 0 0 0 0 0 -1.1348 1.7756 2.1457 H 0 0 0 0 0 0 -2.2907 0.4832 1.8565 H 0 0 0 0 0 0 -2.9292 2.4185 1.2418 C 0 0 0 0 0 0 -3.1557 2.7837 -0.1941 C 0 0 0 0 0 0 -4.2257 2.7955 -0.4157 H 0 0 0 0 0 0 -2.7026 3.7562 -0.3925 H 0 0 0 0 0 0 -1.1843 -0.2649 -0.5053 C 0 0 1 0 0 0 -0.6869 -0.2144 -1.4896 H 0 0 0 0 0 0 -0.2777 -1.1207 0.3441 C 0 0 0 0 0 0 -0.2700 -2.1500 -0.0314 H 0 0 0 0 0 0 -0.5655 -1.1461 1.3982 H 0 0 0 0 0 0 1.1326 -0.5545 0.2161 C 0 0 0 0 0 0 2.6495 1.5023 -0.1006 C 0 0 0 0 0 0 2.7410 2.8219 -0.8778 C 0 0 1 0 0 0 2.4884 2.5475 -2.3818 C 0 0 0 0 0 0 3.4130 2.2840 -2.9083 H 0 0 0 0 0 0 2.0541 3.4116 -2.8922 H 0 0 0 0 0 0 1.8168 1.7041 -2.5629 H 0 0 0 0 0 0 1.7698 3.8502 -0.2309 C 0 0 1 0 0 0 1.7422 5.0615 -1.0411 O 0 0 0 0 0 0 2.1362 4.0848 0.7736 H 0 0 0 0 0 0 0.2992 3.3464 -0.0866 C 0 0 2 0 0 0 -0.3276 3.8057 -0.8618 H 0 0 0 0 0 0 -0.1842 3.7648 1.2126 O 0 0 0 0 0 0 3.8736 0.9747 0.0705 C 0 0 0 0 0 0 4.0853 0.0503 0.5926 H 0 0 0 0 0 0 4.9500 1.8360 -0.4953 C 0 0 0 0 0 0 5.2876 1.4514 -1.4638 H 0 0 0 0 0 0 5.8094 1.8879 0.1813 H 0 0 0 0 0 0 4.2402 3.2005 -0.5932 C 0 0 1 0 0 0 4.9775 4.1711 -1.4760 C 0 0 0 0 0 0 4.2870 3.6436 0.4160 H 0 0 0 0 0 0 6.3620 4.5095 -1.3387 C 0 0 0 0 0 0 7.0638 4.1196 -0.6144 H 0 0 0 0 0 0 6.6491 5.4379 -2.3086 C 0 0 0 0 0 0 7.5421 5.9752 -2.5930 H 0 0 0 0 0 0 5.5411 5.7122 -3.0360 O 0 0 0 0 0 0 4.5378 4.9537 -2.5265 C 0 0 0 0 0 0 3.5842 5.0968 -3.0141 H 0 0 0 0 0 0 2.0841 6.3101 -0.6375 C 0 0 0 0 0 0 2.6055 6.4751 0.7569 C 0 0 0 0 0 0 1.8552 6.1838 1.4926 H 0 0 0 0 0 0 3.5324 5.9135 0.8873 H 0 0 0 0 0 0 2.8346 7.5325 0.9254 H 0 0 0 0 0 0 2.0010 7.2653 -1.4061 O 0 0 0 0 0 0 -0.7174 5.0126 1.3285 C 0 0 0 0 0 0 -1.0725 5.2958 2.7561 C 0 0 0 0 0 0 -1.9082 6.0003 2.7865 H 0 0 0 0 0 0 -0.2071 5.7211 3.2692 H 0 0 0 0 0 0 -1.3890 4.3804 3.2629 H 0 0 0 0 0 0 -0.8456 5.8156 0.4170 O 0 0 0 0 0 0 -3.5233 2.9438 2.1758 O 0 0 0 0 0 0 -2.4222 1.6598 -0.8942 C 0 0 2 0 0 0 -2.1068 1.9369 -1.9059 H 0 0 0 0 0 0 -3.3368 0.5395 -1.0046 O 0 0 0 0 0 0 -2.6178 -0.7000 -0.8232 C 0 0 0 0 0 0 -2.6786 -1.4595 -2.1573 C 0 0 0 0 0 0 -2.2871 -0.8494 -2.9797 H 0 0 0 0 0 0 -3.7150 -1.6944 -2.4266 H 0 0 0 0 0 0 -2.1098 -2.3939 -2.1131 H 0 0 0 0 0 0 -3.3294 -1.5393 0.2376 C 0 0 0 0 0 0 -3.4729 -1.0033 1.1764 H 0 0 0 0 0 0 -2.7938 -2.4711 0.4439 H 0 0 0 0 0 0 -4.3410 -1.7998 -0.0971 H 0 0 0 0 0 0 2.0663 -1.3362 0.0240 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 62 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 61 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 62 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 65 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 74 2 0 0 0 22 23 1 0 0 0 22 34 2 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 29 49 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 40 42 1 0 0 0 40 47 2 0 0 0 42 43 1 0 0 0 42 44 2 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 49 54 2 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 53 1 0 0 0 55 56 1 0 0 0 55 60 2 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 59 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 65 70 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 66 69 1 0 0 0 70 71 1 0 0 0 70 72 1 0 0 0 70 73 1 0 0 0 M END > 101 > KEN54_1.1 > 0 > 0 > 0 > 0 > 0 > 2 > 3 > -1 > 524.610 > 7.200 > 685.788 > 448.116 > 118.466 > 119.206 > 0.000 > 1419.247 > 0.000 > 9.250 > 0.0365280 > 0.0000000 > 0.8905960 > 50.498 > 12.963 > 22.535 > 11.656 > 3.369 > -4.044 > -6.455 > -3.871 > 745.572 > -0.553 > 360.185 > -3.091 > 9.364 > -0.246 > 7 > 0.179 > 3 > 85.127 > 0.000 > 0.000 > 114.333 > 8 > 1 > 1 > 24 > 0 > 24 > 14 > 38 > 0.038458 $$$$ KEN54_2 3D Structure written by MMmdl. 75 81 0 0 1 0 999 V2000 0.9267 0.7274 -0.0359 C 0 0 2 0 0 0 0.8008 0.2326 1.4284 C 0 0 0 0 0 0 -0.1245 -0.3093 1.6314 H 0 0 0 0 0 0 0.8880 1.0480 2.1521 H 0 0 0 0 0 0 1.5934 -0.4911 1.6616 H 0 0 0 0 0 0 -0.1420 1.8218 -0.4941 C 0 0 1 0 0 0 -0.0116 1.9499 -1.5727 H 0 0 0 0 0 0 -1.6155 1.3103 -0.4301 C 0 0 2 0 0 0 -2.1753 1.1667 0.9995 C 0 0 0 0 0 0 -1.4343 1.3041 1.7837 H 0 0 0 0 0 0 -2.6960 0.2297 1.1806 H 0 0 0 0 0 0 -3.1394 2.3184 1.1417 C 0 0 0 0 0 0 -3.3301 3.0857 -0.1290 C 0 0 0 0 0 0 -4.3938 3.2592 -0.3093 H 0 0 0 0 0 0 -2.7834 4.0278 -0.0586 H 0 0 0 0 0 0 -1.6548 0.0849 -1.3704 C 0 0 1 0 0 0 -1.1922 0.4210 -2.3158 H 0 0 0 0 0 0 -0.7708 -1.0647 -0.9341 C 0 0 0 0 0 0 -0.8154 -1.8764 -1.6687 H 0 0 0 0 0 0 -1.0565 -1.4777 0.0359 H 0 0 0 0 0 0 0.6714 -0.5422 -0.8842 C 0 0 0 0 0 0 2.3298 1.3331 -0.2560 C 0 0 2 0 0 0 2.5019 2.6314 -1.0626 C 0 0 1 0 0 0 2.1768 2.3572 -2.5598 C 0 0 0 0 0 0 3.0774 2.1485 -3.1473 H 0 0 0 0 0 0 1.6686 3.2001 -3.0360 H 0 0 0 0 0 0 1.5572 1.4700 -2.7140 H 0 0 0 0 0 0 1.6259 3.7170 -0.3543 C 0 0 1 0 0 0 1.4838 4.8613 -1.2371 O 0 0 0 0 0 0 2.1241 4.0074 0.5753 H 0 0 0 0 0 0 0.1752 3.2433 0.0155 C 0 0 2 0 0 0 -0.5486 3.9278 -0.4422 H 0 0 0 0 0 0 0.0061 3.2664 1.4461 O 0 0 0 0 0 0 3.6622 0.6537 -0.1854 C 0 0 2 0 0 0 3.7753 -0.4158 -0.2173 H 0 0 0 0 0 0 3.1299 1.2989 0.9624 O 0 0 0 0 0 0 4.6844 1.4904 -0.8976 C 0 0 0 0 0 0 4.8427 1.1124 -1.9137 H 0 0 0 0 0 0 5.6437 1.4752 -0.3700 H 0 0 0 0 0 0 4.0574 2.9217 -0.9014 C 0 0 1 0 0 0 4.7616 3.8674 -1.8326 C 0 0 0 0 0 0 4.2168 3.3389 0.1058 H 0 0 0 0 0 0 6.1707 4.1156 -1.8356 C 0 0 0 0 0 0 6.9182 3.6616 -1.1996 H 0 0 0 0 0 0 6.4123 5.0548 -2.8077 C 0 0 0 0 0 0 7.3030 5.5449 -3.1728 H 0 0 0 0 0 0 5.2535 5.4189 -3.4053 O 0 0 0 0 0 0 4.2636 4.7071 -2.8106 C 0 0 0 0 0 0 3.2753 4.9159 -3.1944 H 0 0 0 0 0 0 1.7601 6.1466 -0.9091 C 0 0 0 0 0 0 2.5537 6.3947 0.3374 C 0 0 0 0 0 0 2.7979 7.4606 0.3939 H 0 0 0 0 0 0 1.9789 6.1396 1.2279 H 0 0 0 0 0 0 3.4978 5.8470 0.3038 H 0 0 0 0 0 0 1.4119 7.0660 -1.6449 O 0 0 0 0 0 0 -0.3663 4.4512 2.0051 C 0 0 0 0 0 0 -0.5078 4.2949 3.4872 C 0 0 0 0 0 0 -0.8963 5.2240 3.9140 H 0 0 0 0 0 0 0.4683 4.0833 3.9305 H 0 0 0 0 0 0 -1.2139 3.4916 3.7118 H 0 0 0 0 0 0 -0.5444 5.4954 1.3961 O 0 0 0 0 0 0 -3.6683 2.6230 2.2041 O 0 0 0 0 0 0 -2.7115 2.1327 -1.1303 C 0 0 2 0 0 0 -2.3722 2.6479 -2.0358 H 0 0 0 0 0 0 -3.7303 1.1734 -1.5180 O 0 0 0 0 0 0 -3.1247 -0.1216 -1.7393 C 0 0 0 0 0 0 -3.2815 -0.4477 -3.2323 C 0 0 0 0 0 0 -2.8548 0.3440 -3.8590 H 0 0 0 0 0 0 -4.3404 -0.5098 -3.5093 H 0 0 0 0 0 0 -2.7983 -1.3960 -3.4891 H 0 0 0 0 0 0 -3.8823 -1.1781 -0.9368 C 0 0 0 0 0 0 -3.9485 -0.9388 0.1247 H 0 0 0 0 0 0 -3.4289 -2.1686 -1.0437 H 0 0 0 0 0 0 -4.9224 -1.2444 -1.2787 H 0 0 0 0 0 0 1.5744 -1.1450 -1.4637 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 63 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 62 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 63 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 66 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 75 2 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 29 50 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 41 43 1 0 0 0 41 48 2 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 50 55 2 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 1 0 0 0 56 57 1 0 0 0 56 61 2 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 57 60 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 66 71 1 0 0 0 67 68 1 0 0 0 67 69 1 0 0 0 67 70 1 0 0 0 71 72 1 0 0 0 71 73 1 0 0 0 71 74 1 0 0 0 M END > 102 > KEN54_2.1 > 0 > 0 > 0 > 0 > 0 > 2 > 4 > -1 > 540.609 > 7.064 > 667.358 > 443.248 > 123.972 > 100.137 > 0.000 > 1412.777 > 0.000 > 11.250 > 0.0353220 > 0.0000000 > 0.9124070 > 50.057 > 12.837 > 23.517 > 13.490 > 2.293 > -2.648 > -5.618 > -3.427 > 661.112 > -0.550 > 316.292 > -3.260 > 9.432 > -0.156 > 6 > -0.375 > 3 > 77.888 > 0.000 > 0.000 > 128.384 > 9 > 1 > 0 > 25 > 3 > 22 > 16 > 39 > 0.66962 $$$$ KEN54_4 3D Structure written by MMmdl. 81 86 0 0 1 0 999 V2000 1.2916 1.8295 1.0870 C 0 0 2 0 0 0 0.1175 2.4061 0.1784 C 0 0 1 0 0 0 -1.2232 1.5930 0.3125 C 0 0 1 0 0 0 -0.8788 0.1329 -0.0285 C 0 0 1 0 0 0 0.0906 -0.4936 0.9598 C 0 0 0 0 0 0 1.4351 0.2702 0.8917 C 0 0 1 0 0 0 2.0980 -0.1430 1.6620 H 0 0 0 0 0 0 3.1240 -0.6933 -0.5314 C 0 0 0 0 0 0 3.5372 -0.7865 -1.9684 C 0 0 0 0 0 0 3.7723 0.2098 -2.3510 H 0 0 0 0 0 0 2.7381 -1.2461 -2.5558 H 0 0 0 0 0 0 4.4301 -1.4131 -2.0493 H 0 0 0 0 0 0 1.0801 2.0854 2.6000 C 0 0 0 0 0 0 0.4219 2.1860 -0.8515 H 0 0 0 0 0 0 -1.9951 1.8330 1.6291 C 0 0 0 0 0 0 0.2593 -1.5416 0.6843 H 0 0 0 0 0 0 -0.3127 -0.4820 1.9768 H 0 0 0 0 0 0 0.2683 1.4867 3.0177 H 0 0 0 0 0 0 0.8858 3.1388 2.8216 H 0 0 0 0 0 0 1.9676 1.8044 3.1816 H 0 0 0 0 0 0 2.6003 2.5395 0.7237 C 0 0 0 0 0 0 2.6317 3.7811 -0.1656 C 0 0 2 0 0 0 1.4189 4.6795 0.1944 C 0 0 2 0 0 0 0.0326 3.9603 0.1711 C 0 0 2 0 0 0 2.6933 3.3463 -1.6510 C 0 0 0 0 0 0 1.3530 5.7788 -0.7567 O 0 0 0 0 0 0 1.5674 5.0703 1.2063 H 0 0 0 0 0 0 -0.5210 4.2496 -0.7318 H 0 0 0 0 0 0 -0.7088 4.4121 1.3299 O 0 0 0 0 0 0 3.7170 3.1050 -1.9602 H 0 0 0 0 0 0 2.3198 4.1204 -2.3261 H 0 0 0 0 0 0 2.1129 2.4467 -1.8662 H 0 0 0 0 0 0 3.8363 2.2182 1.1416 C 0 0 0 0 0 0 4.8588 3.1980 0.6779 C 0 0 0 0 0 0 3.9853 4.4176 0.3190 C 0 0 1 0 0 0 5.4199 2.8003 -0.1747 H 0 0 0 0 0 0 5.5635 3.4414 1.4800 H 0 0 0 0 0 0 4.7257 5.4229 -0.5216 C 0 0 0 0 0 0 3.7845 4.9391 1.2703 H 0 0 0 0 0 0 4.0842 1.3728 1.7703 H 0 0 0 0 0 0 5.9793 6.0154 -0.1617 C 0 0 0 0 0 0 6.3143 6.8939 -1.1622 C 0 0 0 0 0 0 5.3565 6.8999 -2.1182 O 0 0 0 0 0 0 4.4014 6.0189 -1.7251 C 0 0 0 0 0 0 6.5640 5.8222 0.7272 H 0 0 0 0 0 0 7.1499 7.5578 -1.3305 H 0 0 0 0 0 0 3.5623 5.9493 -2.4021 H 0 0 0 0 0 0 1.4912 7.0948 -0.4745 C 0 0 0 0 0 0 1.7211 7.4893 0.9517 C 0 0 0 0 0 0 1.4593 7.9318 -1.3729 O 0 0 0 0 0 0 0.8906 7.1736 1.5841 H 0 0 0 0 0 0 2.6708 7.0903 1.3118 H 0 0 0 0 0 0 1.7777 8.5812 1.0111 H 0 0 0 0 0 0 -1.4116 5.5734 1.2302 C 0 0 0 0 0 0 -2.0267 5.9244 2.5507 C 0 0 0 0 0 0 -1.4962 6.2690 0.2293 O 0 0 0 0 0 0 -2.9507 6.4835 2.3805 H 0 0 0 0 0 0 -1.3249 6.5292 3.1295 H 0 0 0 0 0 0 -2.2817 5.0203 3.1097 H 0 0 0 0 0 0 -1.4560 2.4304 2.3604 H 0 0 0 0 0 0 -2.3195 0.9227 2.1270 H 0 0 0 0 0 0 -3.2018 2.6386 1.2094 C 0 0 0 0 0 0 -3.2808 2.8509 -0.2716 C 0 0 0 0 0 0 -4.0015 3.1176 2.0049 O 0 0 0 0 0 0 -2.3107 1.7966 -0.7573 C 0 0 2 0 0 0 -3.0403 0.5417 -0.8417 O 0 0 0 0 0 0 -2.1943 -0.5487 -0.4118 C 0 0 0 0 0 0 -0.3303 0.1734 -0.9836 H 0 0 0 0 0 0 -1.9164 2.0226 -1.7539 H 0 0 0 0 0 0 -1.9991 -1.4775 -1.6210 C 0 0 0 0 0 0 -2.9085 -1.3395 0.6836 C 0 0 0 0 0 0 -4.3019 2.6832 -0.6228 H 0 0 0 0 0 0 -2.9437 3.8608 -0.5096 H 0 0 0 0 0 0 1.9754 0.0250 -0.4346 O 0 0 0 0 0 0 -1.5981 -0.9306 -2.4824 H 0 0 0 0 0 0 -2.9573 -1.8940 -1.9531 H 0 0 0 0 0 0 -1.3221 -2.3051 -1.3858 H 0 0 0 0 0 0 -3.2835 -0.7089 1.4900 H 0 0 0 0 0 0 -2.2647 -2.1151 1.1096 H 0 0 0 0 0 0 -3.8015 -1.8314 0.2785 H 0 0 0 0 0 0 3.7474 -1.1915 0.3949 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 13 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 65 1 0 0 0 4 5 1 0 0 0 4 67 1 0 0 0 4 68 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 74 1 0 0 0 8 9 1 0 0 0 8 74 1 0 0 0 8 81 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 18 1 0 0 0 13 19 1 0 0 0 13 20 1 0 0 0 15 60 1 0 0 0 15 61 1 0 0 0 15 62 1 0 0 0 21 22 1 0 0 0 21 33 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 27 1 0 0 0 24 28 1 0 0 0 24 29 1 0 0 0 25 30 1 0 0 0 25 31 1 0 0 0 25 32 1 0 0 0 26 48 1 0 0 0 29 54 1 0 0 0 33 34 1 0 0 0 33 40 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 35 38 1 0 0 0 35 39 1 0 0 0 38 41 1 0 0 0 38 44 2 0 0 0 41 42 2 0 0 0 41 45 1 0 0 0 42 43 1 0 0 0 42 46 1 0 0 0 43 44 1 0 0 0 44 47 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 49 53 1 0 0 0 54 55 1 0 0 0 54 56 2 0 0 0 55 57 1 0 0 0 55 58 1 0 0 0 55 59 1 0 0 0 62 63 1 0 0 0 62 64 2 0 0 0 63 65 1 0 0 0 63 72 1 0 0 0 63 73 1 0 0 0 65 66 1 0 0 0 65 69 1 0 0 0 66 67 1 0 0 0 67 70 1 0 0 0 67 71 1 0 0 0 70 75 1 0 0 0 70 76 1 0 0 0 70 77 1 0 0 0 71 78 1 0 0 0 71 79 1 0 0 0 71 80 1 0 0 0 M END > 103 > KEN54_4.1 > 0 > 0 > 0 > 0 > 0 > 3 > 4 > -1 > 568.663 > 7.336 > 707.804 > 477.951 > 119.655 > 110.199 > 0.000 > 1525.413 > 0.000 > 9.250 > 0.0352780 > 0.0000000 > 0.9054070 > 54.019 > 13.764 > 23.828 > 11.435 > 4.043 > -4.298 > -7.326 > -3.588 > 726.467 > -0.590 > 350.220 > -3.049 > 9.384 > -0.400 > 6 > 0.445 > 3 > 88.870 > 0.000 > 0.000 > 122.727 > 9 > 1 > 0 > 24 > 0 > 24 > 15 > 41 > 0.025584 $$$$ KEN_X2_1 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -0.4155 0.8816 0.9382 C 0 0 0 0 0 0 -1.7798 1.0652 1.1964 C 0 0 0 0 0 0 -2.5407 0.0066 1.6879 C 0 0 0 0 0 0 -1.9649 -1.2372 1.9167 C 0 0 0 0 0 0 -0.6105 -1.4183 1.6531 C 0 0 0 0 0 0 0.1837 -0.3591 1.1803 C 0 0 0 0 0 0 0.1418 1.7202 0.5317 H 0 0 0 0 0 0 -2.2277 2.0361 1.0038 H 0 0 0 0 0 0 -3.8713 0.1493 1.9522 O 0 0 0 0 0 0 -2.5660 -2.0608 2.2891 H 0 0 0 0 0 0 -0.0975 -2.6731 1.8718 O 0 0 0 0 0 0 1.6233 -0.6238 0.9392 C 0 0 0 0 0 0 -4.1424 1.0584 1.7430 H 0 0 0 0 0 0 0.8295 -2.6697 1.5237 H 0 0 0 0 0 0 2.5793 0.5023 0.8588 C 0 0 0 0 0 0 2.2589 1.4934 1.1529 H 0 0 0 0 0 0 3.8318 0.2589 0.4551 C 0 0 0 0 0 0 4.1352 -0.7410 0.1502 H 0 0 0 0 0 0 1.9833 -1.7989 0.8726 O 0 0 0 0 0 0 4.8735 1.2881 0.3811 C 0 0 0 0 0 0 5.7494 1.2916 -0.7147 C 0 0 0 0 0 0 6.7987 2.2275 -0.8201 C 0 0 0 0 0 0 6.9750 3.1468 0.2240 C 0 0 0 0 0 0 6.1029 3.1475 1.3189 C 0 0 0 0 0 0 5.0611 2.2236 1.4036 C 0 0 0 0 0 0 5.6157 0.5567 -1.5085 H 0 0 0 0 0 0 7.6824 2.1756 -2.0466 C 0 0 0 0 0 0 7.9931 4.0632 0.2203 O 0 0 0 0 0 0 6.2919 4.0546 2.3276 O 0 0 0 0 0 0 4.4113 2.2144 2.2737 H 0 0 0 0 0 0 8.7175 3.7366 -0.3332 H 0 0 0 0 0 0 5.6144 3.9218 3.0093 H 0 0 0 0 0 0 8.7727 1.1475 -1.9130 C 0 0 0 0 0 0 8.1404 3.1544 -2.2313 H 0 0 0 0 0 0 7.0512 2.0077 -2.9249 H 0 0 0 0 0 0 8.9622 0.0330 -2.6475 C 0 0 0 0 0 0 9.4908 1.3585 -1.1205 H 0 0 0 0 0 0 10.1314 -0.8767 -2.3665 C 0 0 0 0 0 0 8.0859 -0.4313 -3.7778 C 0 0 0 0 0 0 10.7543 -0.5139 -1.5421 H 0 0 0 0 0 0 10.7691 -0.9583 -3.2528 H 0 0 0 0 0 0 9.7770 -1.8775 -2.0987 H 0 0 0 0 0 0 7.2105 0.1994 -3.9430 H 0 0 0 0 0 0 7.7181 -1.4430 -3.5755 H 0 0 0 0 0 0 8.6577 -0.4537 -4.7114 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 12 1 0 0 0 9 13 1 0 0 0 11 14 1 0 0 0 12 15 1 0 0 0 12 19 2 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 30 1 0 0 0 27 33 1 0 0 0 27 34 1 0 0 0 27 35 1 0 0 0 28 31 1 0 0 0 29 32 1 0 0 0 33 36 2 0 0 0 33 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 38 42 1 0 0 0 39 43 1 0 0 0 39 44 1 0 0 0 39 45 1 0 0 0 M END > 104 > KEN_X2_1.1 > 0 > 0 > 0 > 0 > 0 > 10 > 1 > -2 > 340.375 > 4.772 > 658.831 > 220.814 > 220.818 > 217.198 > 0.000 > 1130.830 > 3.000 > 4.000 > 0.0201340 > 0.0105160 > 0.7967520 > 34.755 > 12.488 > 18.236 > 10.412 > 3.017 > -4.826 > -5.046 > -5.857 > 79.777 > -2.358 > 32.167 > -3.864 > 8.990 > 0.957 > 7 > 0.308 > 2 > 78.653 > 0.000 > 0.000 > 108.803 > 5 > 0 > 1 > 12 > 0 > 12 > 0 > 25 > 0.000695 $$$$ KEN_X2_2 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.1710 0.8303 0.0066 C 0 0 0 0 0 0 0.0984 1.1915 -0.8089 C 0 0 0 0 0 0 -1.0911 0.4712 -0.7278 C 0 0 0 0 0 0 -1.2206 -0.6030 0.1496 C 0 0 0 0 0 0 -0.1412 -0.9777 0.9499 C 0 0 0 0 0 0 -0.2351 -1.8300 1.6190 H 0 0 0 0 0 0 1.0555 -0.2629 0.8672 C 0 0 0 0 0 0 0.2027 2.0319 -1.4881 H 0 0 0 0 0 0 -2.1681 0.7891 -1.5027 O 0 0 0 0 0 0 -2.1561 -1.1535 0.2000 H 0 0 0 0 0 0 2.2284 -0.6776 1.6486 C 0 0 0 0 0 0 -1.9313 1.5301 -2.0849 H 0 0 0 0 0 0 3.5079 0.0610 1.3731 C 0 0 0 0 0 0 3.1686 1.5077 1.0343 C 0 0 1 0 0 0 4.1443 0.0111 2.2638 H 0 0 0 0 0 0 4.0165 -0.4481 0.5458 H 0 0 0 0 0 0 2.6358 1.9902 1.8670 H 0 0 0 0 0 0 2.1647 -1.6147 2.4373 O 0 0 0 0 0 0 4.4394 2.2942 0.7604 C 0 0 0 0 0 0 5.0172 2.3152 -0.5211 C 0 0 0 0 0 0 6.2118 3.0073 -0.7754 C 0 0 0 0 0 0 6.8255 3.6678 0.2905 C 0 0 0 0 0 0 8.0048 4.3408 0.0889 O 0 0 0 0 0 0 8.2349 4.6984 0.9696 H 0 0 0 0 0 0 6.2735 3.6629 1.5801 C 0 0 0 0 0 0 7.0023 4.3601 2.5120 O 0 0 0 0 0 0 5.0819 2.9745 1.8105 C 0 0 0 0 0 0 4.5339 1.7784 -1.3367 H 0 0 0 0 0 0 6.8003 2.9943 -2.1656 C 0 0 0 0 0 0 4.6359 2.9446 2.7999 H 0 0 0 0 0 0 7.4695 1.6848 -2.4870 C 0 0 0 0 0 0 7.5419 3.7941 -2.2800 H 0 0 0 0 0 0 6.0121 3.2493 -2.8813 H 0 0 0 0 0 0 7.0815 0.7418 -3.3685 C 0 0 0 0 0 0 8.3889 1.5186 -1.9248 H 0 0 0 0 0 0 7.9032 -0.5063 -3.5621 C 0 0 0 0 0 0 5.8430 0.8008 -4.2189 C 0 0 0 0 0 0 8.7988 -0.5185 -2.9319 H 0 0 0 0 0 0 8.2300 -0.5865 -4.6041 H 0 0 0 0 0 0 7.3107 -1.3929 -3.3135 H 0 0 0 0 0 0 5.2171 1.6732 -4.0214 H 0 0 0 0 0 0 5.2230 -0.0843 -4.0402 H 0 0 0 0 0 0 6.1159 0.8214 -5.2791 H 0 0 0 0 0 0 2.3113 1.5791 -0.1171 O 0 0 0 0 0 0 6.4761 4.4041 3.8339 C 0 0 0 0 0 0 6.4270 3.4018 4.2718 H 0 0 0 0 0 0 5.4970 4.8942 3.8530 H 0 0 0 0 0 0 7.1595 5.0014 4.4451 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 11 1 0 0 0 9 12 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 17 1 0 0 0 14 19 1 0 0 0 14 44 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 26 45 1 0 0 0 27 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 29 33 1 0 0 0 31 34 2 0 0 0 31 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 36 40 1 0 0 0 37 41 1 0 0 0 37 42 1 0 0 0 37 43 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 M END > 105 > KEN_X2_2.1 > 0 > 0 > 0 > 0 > 0 > 5 > 0 > -2 > 354.402 > 3.076 > 659.190 > 339.524 > 142.066 > 177.600 > 0.000 > 1155.081 > 2.000 > 5.000 > 0.0081940 > 0.0107270 > 0.8076620 > 38.558 > 11.655 > 18.253 > 10.231 > 3.497 > -5.546 > -5.187 > -5.491 > 445.335 > -1.190 > 206.358 > -3.032 > 9.003 > 0.468 > 8 > 0.517 > 3 > 94.826 > 0.000 > 0.000 > 85.193 > 5 > 0 > 1 > 16 > 0 > 16 > 2 > 26 > 0.000936 $$$$ KN_UB_007 3D Structure written by MMmdl. 99103 0 0 1 0 999 V2000 1.5788 0.8921 -0.6510 C 0 0 1 0 0 0 2.6923 1.6362 -1.4358 C 0 0 0 0 0 0 3.6902 1.2218 -1.2658 H 0 0 0 0 0 0 2.7441 2.6927 -1.1534 H 0 0 0 0 0 0 2.5103 1.5889 -2.5162 H 0 0 0 0 0 0 0.2090 1.6047 -1.0124 C 0 0 1 0 0 0 0.2470 1.8520 -2.0855 H 0 0 0 0 0 0 -1.0138 0.6777 -0.8336 C 0 0 2 0 0 0 -1.0392 0.3440 0.2130 H 0 0 0 0 0 0 -0.8299 -0.5665 -1.7285 C 0 0 0 0 0 0 -0.9617 -0.3121 -2.7873 H 0 0 0 0 0 0 -1.5937 -1.3124 -1.4838 H 0 0 0 0 0 0 0.5072 -1.2108 -1.5591 C 0 0 0 0 0 0 0.5623 -2.2644 -1.8235 H 0 0 0 0 0 0 1.5815 -0.5887 -1.0456 C 0 0 0 0 0 0 2.8347 -1.3696 -0.7187 C 0 0 0 0 0 0 3.6844 -1.0025 -1.3058 H 0 0 0 0 0 0 2.7289 -2.4216 -1.0103 H 0 0 0 0 0 0 3.1421 -1.2884 0.7844 C 0 0 1 0 0 0 4.4429 -1.8184 1.0654 O 0 0 0 0 0 0 4.4745 -3.2459 1.1970 C 0 0 2 0 0 0 4.0537 -3.6946 0.2888 H 0 0 0 0 0 0 2.3765 -1.8335 1.3522 H 0 0 0 0 0 0 3.1504 0.1653 1.2713 C 0 0 0 0 0 0 4.0463 0.6787 0.9001 H 0 0 0 0 0 0 3.2530 0.1771 2.3641 H 0 0 0 0 0 0 1.8901 0.9409 0.8705 C 0 0 0 0 0 0 2.0254 1.9771 1.2026 H 0 0 0 0 0 0 1.0407 0.5366 1.4367 H 0 0 0 0 0 0 -0.0051 2.9318 -0.2663 C 0 0 0 0 0 0 0.8367 3.6085 -0.4488 H 0 0 0 0 0 0 -0.0481 2.7748 0.8157 H 0 0 0 0 0 0 -1.2786 3.6281 -0.7242 C 0 0 0 0 0 0 -1.1566 3.8783 -1.7877 H 0 0 0 0 0 0 -1.3623 4.5889 -0.2103 H 0 0 0 0 0 0 -2.5609 2.7923 -0.5494 C 0 0 1 0 0 0 -3.6893 3.5369 -1.2970 C 0 0 0 0 0 0 -4.6710 3.0773 -1.1502 H 0 0 0 0 0 0 -3.4989 3.5499 -2.3769 H 0 0 0 0 0 0 -3.7510 4.5824 -0.9787 H 0 0 0 0 0 0 -2.3668 1.3754 -1.1723 C 0 0 2 0 0 0 -2.4539 1.4335 -2.2655 H 0 0 0 0 0 0 -2.9443 2.4324 0.9233 C 0 0 1 0 0 0 -3.5577 3.4621 1.9182 C 0 0 1 0 0 0 -2.6587 4.6774 2.1569 C 0 0 0 0 0 0 -2.9913 5.2321 3.0425 H 0 0 0 0 0 0 -2.6823 5.3776 1.3163 H 0 0 0 0 0 0 -1.6217 4.3741 2.3336 H 0 0 0 0 0 0 -3.5952 2.9352 2.8841 H 0 0 0 0 0 0 -4.9611 3.9440 1.6180 C 0 0 0 0 0 0 -5.0698 4.6567 0.8077 H 0 0 0 0 0 0 -6.0481 3.5661 2.3127 C 0 0 0 0 0 0 -7.4848 4.0222 2.1057 C 0 0 1 0 0 0 -7.5940 5.3880 1.3822 C 0 0 0 0 0 0 -9.0051 5.9621 1.3588 C 0 0 0 0 0 0 -8.9867 6.9818 0.9602 H 0 0 0 0 0 0 -9.4323 6.0009 2.3657 H 0 0 0 0 0 0 -9.6690 5.3738 0.7192 H 0 0 0 0 0 0 -7.2274 5.3213 0.3517 H 0 0 0 0 0 0 -6.9494 6.1142 1.8949 H 0 0 0 0 0 0 -7.8764 4.1939 3.1197 H 0 0 0 0 0 0 -8.3717 2.9082 1.4677 C 0 0 0 0 0 0 -8.3764 1.6190 2.3012 C 0 0 0 0 0 0 -9.1274 0.9191 1.9182 H 0 0 0 0 0 0 -8.6247 1.8307 3.3465 H 0 0 0 0 0 0 -7.4084 1.1083 2.2723 H 0 0 0 0 0 0 -7.9992 2.5797 0.0180 C 0 0 0 0 0 0 -8.0942 3.4565 -0.6289 H 0 0 0 0 0 0 -8.6676 1.8101 -0.3840 H 0 0 0 0 0 0 -6.9758 2.2025 -0.0644 H 0 0 0 0 0 0 -9.4092 3.2648 1.4642 H 0 0 0 0 0 0 -5.9100 2.8557 3.1275 H 0 0 0 0 0 0 -2.0214 2.1005 1.4193 H 0 0 0 0 0 0 -3.8071 1.1539 0.7934 C 0 0 0 0 0 0 -4.8774 1.3360 0.9186 H 0 0 0 0 0 0 -3.5165 0.4304 1.5642 H 0 0 0 0 0 0 -3.5535 0.5843 -0.6019 C 0 0 0 0 0 0 -4.4405 0.7452 -1.2270 H 0 0 0 0 0 0 -3.3961 -0.4966 -0.5641 H 0 0 0 0 0 0 3.7420 -3.6700 2.3431 O 0 0 0 0 0 0 3.7446 -5.0986 2.4991 C 0 0 2 0 0 0 3.3492 -5.5581 1.5831 H 0 0 0 0 0 0 2.7997 -5.4469 3.6551 C 0 0 0 0 0 0 1.4494 -5.2124 3.2571 O 0 0 0 0 0 0 0.8922 -5.3322 4.0450 H 0 0 0 0 0 0 3.0064 -4.8201 4.5290 H 0 0 0 0 0 0 2.8775 -6.5008 3.9360 H 0 0 0 0 0 0 5.1807 -5.5660 2.7691 C 0 0 1 0 0 0 5.2800 -6.9889 2.8719 O 0 0 0 0 0 0 4.9881 -7.2499 3.7628 H 0 0 0 0 0 0 5.5586 -5.1385 3.7072 H 0 0 0 0 0 0 6.0985 -5.1251 1.6210 C 0 0 2 0 0 0 5.8899 -5.7039 0.7123 H 0 0 0 0 0 0 7.4491 -5.4413 1.9887 O 0 0 0 0 0 0 7.4336 -6.3901 2.2182 H 0 0 0 0 0 0 5.9571 -3.6297 1.3374 C 0 0 1 0 0 0 6.6465 -3.2843 0.1268 O 0 0 0 0 0 0 6.4787 -2.3316 -0.0060 H 0 0 0 0 0 0 6.4305 -3.0550 2.1435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 15 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 80 1 0 0 0 21 96 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 36 37 1 0 0 0 36 41 1 0 0 0 36 43 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 41 42 1 0 0 0 41 77 1 0 0 0 43 44 1 0 0 0 43 73 1 0 0 0 43 74 1 0 0 0 44 45 1 0 0 0 44 49 1 0 0 0 44 50 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 50 51 1 0 0 0 50 52 2 0 0 0 52 53 1 0 0 0 52 72 1 0 0 0 53 54 1 0 0 0 53 61 1 0 0 0 53 62 1 0 0 0 54 55 1 0 0 0 54 59 1 0 0 0 54 60 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 55 58 1 0 0 0 62 63 1 0 0 0 62 67 1 0 0 0 62 71 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 63 66 1 0 0 0 67 68 1 0 0 0 67 69 1 0 0 0 67 70 1 0 0 0 74 75 1 0 0 0 74 76 1 0 0 0 74 77 1 0 0 0 77 78 1 0 0 0 77 79 1 0 0 0 80 81 1 0 0 0 81 82 1 0 0 0 81 83 1 0 0 0 81 88 1 0 0 0 83 84 1 0 0 0 83 86 1 0 0 0 83 87 1 0 0 0 84 85 1 0 0 0 88 89 1 0 0 0 88 91 1 0 0 0 88 92 1 0 0 0 89 90 1 0 0 0 92 93 1 0 0 0 92 94 1 0 0 0 92 96 1 0 0 0 94 95 1 0 0 0 96 97 1 0 0 0 96 99 1 0 0 0 97 98 1 0 0 0 M END > 106 > KN_UB_007.1 > 2 > 0 > 0 > 0 > 0 > 12 > 1 > -2 > 574.840 > 5.736 > 924.568 > 719.370 > 172.701 > 32.496 > 0.000 > 1855.894 > 4.000 > 10.200 > 0.0177300 > 0.0220640 > 0.7899420 > 60.724 > 17.688 > 31.737 > 16.598 > 5.058 > -7.043 > -6.679 > -5.086 > 228.125 > -2.005 > 100.141 > -3.436 > 9.486 > -1.002 > 8 > 0.985 > 1 > 72.848 > 0.000 > 0.000 > 102.729 > 6 > 2 > 2 > 23 > 0 > 23 > 20 > 41 > 1.9e-05 $$$$ KN_UB_008 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.0941 0.5816 -0.1249 C 0 0 2 0 0 0 1.5529 1.2326 1.1970 C 0 0 0 0 0 0 1.9343 2.2466 1.0273 H 0 0 0 0 0 0 2.3617 0.6672 1.6689 H 0 0 0 0 0 0 0.7355 1.2860 1.9258 H 0 0 0 0 0 0 -0.1296 1.3391 -0.5719 C 0 0 0 0 0 0 -0.0164 2.4173 -0.6755 H 0 0 0 0 0 0 -1.3293 0.8092 -0.8110 C 0 0 0 0 0 0 -2.1888 1.4121 -1.0785 H 0 0 0 0 0 0 -1.5274 -0.6486 -0.7377 C 0 0 0 0 0 0 -2.6748 -1.0783 -0.6895 O 0 0 0 0 0 0 -0.2878 -1.5527 -0.8223 C 0 0 0 0 0 0 0.0523 -1.6929 -2.3105 C 0 0 0 0 0 0 -0.8264 -2.0139 -2.8842 H 0 0 0 0 0 0 0.8288 -2.4445 -2.4762 H 0 0 0 0 0 0 0.3758 -0.7441 -2.7486 H 0 0 0 0 0 0 -0.6894 -2.9484 -0.2882 C 0 0 0 0 0 0 -0.9914 -2.8967 0.7643 H 0 0 0 0 0 0 0.1229 -3.6758 -0.3717 H 0 0 0 0 0 0 -1.5392 -3.3606 -0.8459 H 0 0 0 0 0 0 0.8541 -0.9438 0.0636 C 0 0 1 0 0 0 0.4672 -1.0579 1.0903 H 0 0 0 0 0 0 2.1961 -1.7345 0.0321 C 0 0 0 0 0 0 2.0542 -2.7747 -0.2778 H 0 0 0 0 0 0 2.5022 -1.8014 1.0880 H 0 0 0 0 0 0 3.3821 -1.1115 -0.7498 C 0 0 2 0 0 0 3.4090 -1.4598 -2.2458 C 0 0 0 0 0 0 4.3428 -1.1126 -2.7070 H 0 0 0 0 0 0 2.6170 -0.9614 -2.8075 H 0 0 0 0 0 0 3.3313 -2.5392 -2.4161 H 0 0 0 0 0 0 4.6741 -1.6795 -0.1679 C 0 0 0 0 0 0 4.8114 -2.7431 -0.3734 H 0 0 0 0 0 0 5.6680 -1.0960 0.5126 C 0 0 0 0 0 0 6.5430 -1.6768 0.7852 H 0 0 0 0 0 0 3.3544 0.3073 -0.6123 O 0 0 0 0 0 0 2.0754 0.7710 -1.1493 O 0 0 0 0 0 0 5.7143 0.2956 0.9412 C 0 0 0 0 0 0 6.8287 0.8762 0.4598 O 0 0 0 0 0 0 6.8131 1.7933 0.8033 H 0 0 0 0 0 0 4.9320 0.8691 1.6779 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 21 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 35 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 33 34 1 0 0 0 33 37 1 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 37 40 2 0 0 0 38 39 1 0 0 0 M END > 107 > KN_UB_008.1 > 2 > 0 > 0 > 1 > 0 > 2 > 2 > -1 > 280.320 > 3.988 > 479.212 > 271.072 > 133.890 > 74.251 > 0.000 > 875.861 > 1.000 > 5.500 > 0.0181610 > 0.0114770 > 0.9238350 > 28.323 > 8.401 > 13.805 > 8.729 > 2.216 > -2.839 > -3.026 > -1.311 > 134.841 > -0.603 > 72.149 > -3.534 > 10.550 > 0.337 > 0 > -0.244 > 3 > 78.040 > 0.000 > 0.000 > 85.280 > 5 > 0 > 0 > 10 > 0 > 10 > 5 > 20 > 0.11902 $$$$ KN_UB_009 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 0.7616 1.0572 0.0739 C 0 0 2 0 0 0 1.2184 1.8389 1.3127 C 0 0 0 0 0 0 1.0380 2.9143 1.1914 H 0 0 0 0 0 0 2.2982 1.7415 1.4688 H 0 0 0 0 0 0 0.6999 1.5072 2.2186 H 0 0 0 0 0 0 -0.6680 1.4108 -0.2454 C 0 0 0 0 0 0 -0.9575 2.4518 -0.1177 H 0 0 0 0 0 0 -1.5850 0.5561 -0.7054 C 0 0 0 0 0 0 -2.6005 0.8667 -0.9223 H 0 0 0 0 0 0 -1.2475 -0.8532 -0.9983 C 0 0 0 0 0 0 -2.1473 -1.5928 -1.3854 O 0 0 0 0 0 0 0.2151 -1.3177 -0.8692 C 0 0 0 0 0 0 0.8569 -1.1647 -2.2567 C 0 0 0 0 0 0 0.3311 -1.7833 -2.9952 H 0 0 0 0 0 0 1.9015 -1.4834 -2.2633 H 0 0 0 0 0 0 0.8030 -0.1407 -2.6356 H 0 0 0 0 0 0 0.1927 -2.8234 -0.5210 C 0 0 0 0 0 0 -0.2460 -2.9939 0.4687 H 0 0 0 0 0 0 1.1953 -3.2600 -0.5346 H 0 0 0 0 0 0 -0.4046 -3.3970 -1.2400 H 0 0 0 0 0 0 0.8917 -0.4919 0.2829 C 0 0 1 0 0 0 0.2603 -0.6971 1.1666 H 0 0 0 0 0 0 2.2814 -1.0013 0.7498 C 0 0 0 0 0 0 2.2160 -2.0637 1.0015 H 0 0 0 0 0 0 2.5468 -0.5100 1.6943 H 0 0 0 0 0 0 3.4536 -0.7747 -0.1810 C 0 0 0 0 0 0 4.5617 -1.7637 -0.1524 C 0 0 0 0 0 0 4.2523 -3.1452 -0.6363 C 0 0 0 0 0 0 5.1623 -3.7342 -0.7937 H 0 0 0 0 0 0 3.7196 -3.1085 -1.5920 H 0 0 0 0 0 0 3.6328 -3.6818 0.0884 H 0 0 0 0 0 0 5.7837 -1.3826 0.2530 C 0 0 0 0 0 0 6.5816 -2.1235 0.2405 H 0 0 0 0 0 0 3.5277 0.2270 -0.8894 O 0 0 0 0 0 0 1.4968 1.5571 -1.0347 O 0 0 0 0 0 0 2.4001 1.1593 -1.0267 H 0 0 0 0 0 0 6.2189 -0.0383 0.7387 C 0 0 0 0 0 0 6.5462 -0.1135 1.7804 H 0 0 0 0 0 0 5.4454 0.7298 0.6745 H 0 0 0 0 0 0 7.3273 0.3633 -0.0510 O 0 0 0 0 0 0 7.5887 1.2485 0.2539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 21 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 34 2 0 0 0 27 28 1 0 0 0 27 32 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 32 33 1 0 0 0 32 37 1 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 40 41 1 0 0 0 M END > 108 > KN_UB_009.1 > 0 > 0 > 0 > 0 > 0 > 6 > 1 > -1 > 266.336 > 7.810 > 484.462 > 281.840 > 126.874 > 75.749 > 0.000 > 882.805 > 2.000 > 6.450 > 0.0691000 > 0.0188290 > 0.9186470 > 26.047 > 8.619 > 15.496 > 10.222 > 1.359 > -2.123 > -2.331 > -3.210 > 620.523 > -0.800 > 295.356 > -3.015 > 10.385 > 0.379 > 4 > -0.352 > 3 > 84.890 > 0.000 > 0.000 > 76.539 > 4 > 0 > 0 > 6 > 0 > 6 > 3 > 19 > 1.940535 $$$$ KN_UB_010 3D Structure written by MMmdl. 70 70 0 0 1 0 999 V2000 0.2565 0.0695 0.9458 C 0 0 2 0 0 0 0.7845 0.6536 2.2628 C 0 0 0 0 0 0 0.2895 1.6033 2.5016 H 0 0 0 0 0 0 1.8515 0.8918 2.1930 H 0 0 0 0 0 0 0.6304 -0.0311 3.1035 H 0 0 0 0 0 0 -1.2470 -0.0167 0.9996 C 0 0 0 0 0 0 -1.7710 0.8052 1.4833 H 0 0 0 0 0 0 -1.9779 -1.0002 0.4688 C 0 0 0 0 0 0 -3.0597 -1.0099 0.5341 H 0 0 0 0 0 0 -1.3511 -2.1049 -0.2880 C 0 0 0 0 0 0 -2.0793 -2.9941 -0.7188 O 0 0 0 0 0 0 0.1646 -2.0652 -0.5580 C 0 0 0 0 0 0 0.3592 -1.3888 -1.9238 C 0 0 0 0 0 0 -0.1437 -1.9620 -2.7131 H 0 0 0 0 0 0 1.4133 -1.3233 -2.2026 H 0 0 0 0 0 0 -0.0746 -0.3863 -1.9636 H 0 0 0 0 0 0 0.6514 -3.5270 -0.6808 C 0 0 0 0 0 0 0.5501 -4.0589 0.2720 H 0 0 0 0 0 0 1.6964 -3.5832 -0.9990 H 0 0 0 0 0 0 0.0709 -4.0866 -1.4240 H 0 0 0 0 0 0 0.8593 -1.3491 0.6550 C 0 0 1 0 0 0 0.5591 -1.9527 1.5308 H 0 0 0 0 0 0 2.4067 -1.4539 0.7020 C 0 0 0 0 0 0 2.7061 -2.5030 0.6234 H 0 0 0 0 0 0 2.7583 -1.1399 1.6930 H 0 0 0 0 0 0 3.1915 -0.6316 -0.2972 C 0 0 0 0 0 0 4.5075 -1.1566 -0.7438 C 0 0 0 0 0 0 4.4941 -2.3886 -1.5917 C 0 0 0 0 0 0 5.4701 -2.5754 -2.0524 H 0 0 0 0 0 0 3.7645 -2.2908 -2.4019 H 0 0 0 0 0 0 4.2362 -3.2684 -0.9947 H 0 0 0 0 0 0 5.6276 -0.4894 -0.4217 C 0 0 0 0 0 0 6.5781 -0.8742 -0.7879 H 0 0 0 0 0 0 2.8009 0.4695 -0.6784 O 0 0 0 0 0 0 0.5113 1.0270 -0.0729 O 0 0 0 0 0 0 1.4619 0.9732 -0.3329 H 0 0 0 0 0 0 5.7514 0.7486 0.4156 C 0 0 0 0 0 0 6.4321 0.5397 1.2494 H 0 0 0 0 0 0 4.7931 1.0842 0.8235 H 0 0 0 0 0 0 6.3189 1.7704 -0.4105 O 0 0 0 0 0 0 6.4440 2.9802 0.2062 C 0 0 0 0 0 0 7.0291 3.9773 -0.7660 C 0 0 0 0 0 0 7.1803 5.3633 -0.1414 C 0 0 0 0 0 0 7.7728 6.3613 -1.1372 C 0 0 0 0 0 0 7.9236 7.7494 -0.5122 C 0 0 0 0 0 0 8.5173 8.7470 -1.5086 C 0 0 0 0 0 0 8.6676 10.1356 -0.8844 C 0 0 0 0 0 0 9.2614 11.1327 -1.8810 C 0 0 0 0 0 0 9.4111 12.5206 -1.2579 C 0 0 0 0 0 0 10.0015 13.5145 -2.2456 C 0 0 0 0 0 0 10.0996 14.4998 -1.7791 H 0 0 0 0 0 0 9.3616 13.6185 -3.1276 H 0 0 0 0 0 0 10.9948 13.1954 -2.5771 H 0 0 0 0 0 0 10.0578 12.4645 -0.3745 H 0 0 0 0 0 0 8.4336 12.8854 -0.9217 H 0 0 0 0 0 0 8.6170 11.1952 -2.7664 H 0 0 0 0 0 0 10.2413 10.7744 -2.2196 H 0 0 0 0 0 0 9.3124 10.0727 0.0007 H 0 0 0 0 0 0 7.6878 10.4940 -0.5457 H 0 0 0 0 0 0 7.8724 8.8101 -2.3936 H 0 0 0 0 0 0 9.4970 8.3887 -1.8474 H 0 0 0 0 0 0 8.5688 7.6858 0.3725 H 0 0 0 0 0 0 6.9441 8.1078 -0.1730 H 0 0 0 0 0 0 7.1271 6.4249 -2.0216 H 0 0 0 0 0 0 8.7523 6.0032 -1.4771 H 0 0 0 0 0 0 7.8231 5.3003 0.7457 H 0 0 0 0 0 0 6.2021 5.7213 0.2035 H 0 0 0 0 0 0 6.3661 4.0348 -1.6366 H 0 0 0 0 0 0 8.0091 3.6066 -1.0867 H 0 0 0 0 0 0 6.1321 3.2142 1.3650 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 21 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 34 2 0 0 0 27 28 1 0 0 0 27 32 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 32 33 1 0 0 0 32 37 1 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 41 70 2 0 0 0 42 43 1 0 0 0 42 68 1 0 0 0 42 69 1 0 0 0 43 44 1 0 0 0 43 66 1 0 0 0 43 67 1 0 0 0 44 45 1 0 0 0 44 64 1 0 0 0 44 65 1 0 0 0 45 46 1 0 0 0 45 62 1 0 0 0 45 63 1 0 0 0 46 47 1 0 0 0 46 60 1 0 0 0 46 61 1 0 0 0 47 48 1 0 0 0 47 58 1 0 0 0 47 59 1 0 0 0 48 49 1 0 0 0 48 56 1 0 0 0 48 57 1 0 0 0 49 50 1 0 0 0 49 54 1 0 0 0 49 55 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 53 1 0 0 0 M END > 109 > KN_UB_010.1 > 1 > 0 > 0 > 0 > 0 > 14 > 2 > -2 > 420.588 > 7.263 > 830.817 > 640.409 > 114.435 > 75.973 > 0.000 > 1504.405 > 1.000 > 6.750 > 0.0350620 > 0.0081240 > 0.7642510 > 45.788 > 14.005 > 19.942 > 8.039 > 5.180 > -6.558 > -5.227 > -5.709 > 814.164 > -1.586 > 396.132 > -2.017 > 10.396 > 0.508 > 5 > 0.753 > 1 > 96.414 > 0.000 > 0.000 > 89.733 > 5 > 1 > 1 > 6 > 0 > 6 > 3 > 30 > 0.001119 $$$$ KN_UB_011 3D Structure written by MMmdl. 20 20 0 0 1 0 999 V2000 1.1962 0.6510 -0.0350 C 0 0 0 0 0 0 2.4558 1.3854 0.1387 C 0 0 0 0 0 0 2.7365 2.0401 -0.6849 H 0 0 0 0 0 0 3.2284 1.3104 1.2277 C 0 0 0 0 0 0 2.9864 0.6964 2.0863 H 0 0 0 0 0 0 0.1680 1.2471 -0.7828 C 0 0 0 0 0 0 0.2958 2.2456 -1.1964 H 0 0 0 0 0 0 -1.0398 0.5773 -1.0033 C 0 0 0 0 0 0 -1.8193 1.0657 -1.5803 H 0 0 0 0 0 0 -1.2174 -0.7005 -0.4834 C 0 0 0 0 0 0 -2.3788 -1.3914 -0.6762 O 0 0 0 0 0 0 -2.9832 -0.8330 -1.1916 H 0 0 0 0 0 0 -0.2069 -1.3151 0.2469 C 0 0 0 0 0 0 -0.3533 -2.3171 0.6399 H 0 0 0 0 0 0 0.9997 -0.6433 0.4665 C 0 0 0 0 0 0 1.7828 -1.1527 1.0224 H 0 0 0 0 0 0 4.4592 2.1019 1.2975 C 0 0 0 0 0 0 5.0860 1.8760 2.4673 O 0 0 0 0 0 0 5.8902 2.4348 2.4369 H 0 0 0 0 0 0 4.8974 2.8652 0.4535 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 20 2 0 0 0 18 19 1 0 0 0 M END > 110 > KN_UB_011.1 > 0 > 0 > 0 > 1 > 0 > 4 > 1 > -2 > 164.160 > 2.197 > 378.300 > 28.234 > 168.422 > 181.643 > 0.000 > 587.365 > 2.000 > 2.750 > 0.0082210 > 0.0102800 > 0.8966030 > 16.519 > 6.519 > 9.662 > 7.766 > 1.432 > -1.667 > -1.812 > -2.264 > 63.438 > -1.074 > 31.935 > -3.600 > 9.209 > 0.644 > 1 > -0.667 > 3 > 67.587 > 0.000 > 0.000 > 73.791 > 3 > 0 > 0 > 6 > 0 > 6 > 0 > 12 > 1.248348 $$$$ KN_UB_012 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 1.2028 0.7090 0.0244 C 0 0 0 0 0 0 2.4531 1.4747 0.1034 C 0 0 0 0 0 0 2.7112 2.0466 -0.7865 H 0 0 0 0 0 0 3.2418 1.5215 1.1827 C 0 0 0 0 0 0 3.0179 0.9928 2.1011 H 0 0 0 0 0 0 0.1505 1.2196 -0.7522 C 0 0 0 0 0 0 0.2536 2.1783 -1.2570 H 0 0 0 0 0 0 -1.0500 0.5147 -0.8860 C 0 0 0 0 0 0 -1.8484 0.9375 -1.4881 H 0 0 0 0 0 0 -1.1960 -0.7135 -0.2496 C 0 0 0 0 0 0 -2.3487 -1.4370 -0.3553 O 0 0 0 0 0 0 -2.9722 -0.9408 -0.9103 H 0 0 0 0 0 0 -0.1613 -1.2441 0.5120 C 0 0 0 0 0 0 -0.2836 -2.2087 0.9963 H 0 0 0 0 0 0 1.0380 -0.5372 0.6450 C 0 0 0 0 0 0 1.8404 -0.9821 1.2279 H 0 0 0 0 0 0 4.4672 2.3380 1.1557 C 0 0 0 0 0 0 4.8498 3.0060 0.2067 O 0 0 0 0 0 0 5.0829 2.2143 2.3603 O 0 0 0 0 0 0 6.2959 2.9609 2.4776 C 0 0 0 0 0 0 6.7039 2.7899 3.4776 H 0 0 0 0 0 0 6.0989 4.0311 2.3609 H 0 0 0 0 0 0 7.0285 2.6186 1.7400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > 111 > KN_UB_013.1 > 0 > 0 > 0 > 0 > 0 > 4 > 1 > 0 > 178.187 > 1.916 > 421.429 > 124.918 > 114.984 > 181.527 > 0.000 > 662.634 > 1.000 > 2.750 > 0.0055380 > 0.0065250 > 0.8722140 > 19.530 > 6.520 > 8.909 > 6.041 > 2.163 > -2.366 > -2.114 > -4.465 > 804.459 > -0.685 > 391.031 > -2.615 > 9.166 > 0.580 > 1 > -0.266 > 3 > 91.612 > 0.000 > 0.000 > 59.888 > 3 > 0 > 0 > 6 > 0 > 6 > 0 > 13 > 1.874356 $$$$ KN_UB_014 3D Structure written by MMmdl. 19 19 0 0 1 0 999 V2000 1.2028 0.7126 0.0193 C 0 0 0 0 0 0 2.4544 1.4744 0.1071 C 0 0 0 0 0 0 2.7254 2.0432 -0.7806 H 0 0 0 0 0 0 3.2286 1.5161 1.1965 C 0 0 0 0 0 0 2.9912 0.9902 2.1130 H 0 0 0 0 0 0 0.1542 1.2246 -0.7591 C 0 0 0 0 0 0 0.2578 2.1827 -1.2639 H 0 0 0 0 0 0 -1.0449 0.5194 -0.8922 C 0 0 0 0 0 0 -1.8530 0.9296 -1.4926 H 0 0 0 0 0 0 -1.2043 -0.7104 -0.2576 C 0 0 0 0 0 0 -2.1359 -1.2598 -0.3616 H 0 0 0 0 0 0 -0.1644 -1.2384 0.5047 C 0 0 0 0 0 0 -0.2838 -2.2028 0.9916 H 0 0 0 0 0 0 1.0352 -0.5337 0.6384 C 0 0 0 0 0 0 1.8364 -0.9796 1.2222 H 0 0 0 0 0 0 4.4545 2.3161 1.1850 C 0 0 0 0 0 0 4.8899 2.9935 0.2694 O 0 0 0 0 0 0 5.0820 2.2086 2.3711 O 0 0 0 0 0 0 5.8848 2.7642 2.2866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M END > 112 > KN_UB_014.1 > 2 > 0 > 0 > 1 > 0 > 3 > 1 > -1 > 148.161 > 2.584 > 365.589 > 28.481 > 113.996 > 223.112 > 0.000 > 564.439 > 1.000 > 2.000 > 0.0118290 > 0.0054710 > 0.9034750 > 16.639 > 6.015 > 7.739 > 5.665 > 1.901 > -1.629 > -1.776 > -2.350 > 208.197 > -0.548 > 115.382 > -2.546 > 9.592 > 0.686 > 0 > -0.514 > 3 > 79.572 > 0.000 > 0.000 > 51.320 > 2 > 0 > 0 > 6 > 0 > 6 > 0 > 11 > 7.404686 $$$$ KN_UB_015 3D Structure written by MMmdl. 20 20 0 0 1 0 999 V2000 1.1902 0.7098 0.0265 C 0 0 0 0 0 0 2.4421 1.4719 0.1159 C 0 0 0 0 0 0 2.7059 2.0497 -0.7685 H 0 0 0 0 0 0 3.2271 1.5077 1.1981 C 0 0 0 0 0 0 3.0018 0.9741 2.1131 H 0 0 0 0 0 0 0.1454 1.2225 -0.7590 C 0 0 0 0 0 0 0.2550 2.1806 -1.2636 H 0 0 0 0 0 0 -1.0558 0.5205 -0.9021 C 0 0 0 0 0 0 -1.8484 0.9445 -1.5112 H 0 0 0 0 0 0 -1.2100 -0.7068 -0.2658 C 0 0 0 0 0 0 -2.3640 -1.4268 -0.3802 O 0 0 0 0 0 0 -2.9820 -0.9254 -0.9363 H 0 0 0 0 0 0 -0.1828 -1.2396 0.5044 C 0 0 0 0 0 0 -0.3111 -2.2033 0.9887 H 0 0 0 0 0 0 1.0170 -0.5357 0.6464 C 0 0 0 0 0 0 1.8135 -0.9824 1.2362 H 0 0 0 0 0 0 4.4491 2.3156 1.1791 C 0 0 0 0 0 0 4.8691 3.0014 0.2625 O 0 0 0 0 0 0 5.0912 2.2066 2.3573 O 0 0 0 0 0 0 5.8884 2.7685 2.2654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M END > 113 > KN_UB_015.1 > 0 > 0 > 0 > 1 > 0 > 4 > 1 > -2 > 164.160 > 2.199 > 378.313 > 28.272 > 168.422 > 181.619 > 0.000 > 587.381 > 2.000 > 2.750 > 0.0082310 > 0.0102800 > 0.8965900 > 16.519 > 6.519 > 9.663 > 7.766 > 1.432 > -1.667 > -1.812 > -2.264 > 63.438 > -1.074 > 31.935 > -3.600 > 9.209 > 0.643 > 1 > -0.667 > 3 > 67.588 > 0.000 > 0.000 > 73.791 > 3 > 0 > 0 > 6 > 0 > 6 > 0 > 12 > 1.247527 $$$$ NIG58_1 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.9115 1.0001 1.5885 H 0 0 0 0 0 0 0.6939 0.9838 0.0900 C 0 0 2 0 0 0 -0.0722 2.0434 -0.7762 C 0 0 0 0 0 0 -0.7135 2.6609 -0.1323 H 0 0 0 0 0 0 -0.9477 1.4517 -1.8729 C 0 0 0 0 0 0 -0.3254 1.0795 -2.6933 H 0 0 0 0 0 0 -1.5754 2.2451 -2.2958 H 0 0 0 0 0 0 -1.8329 0.3531 -1.3087 C 0 0 0 0 0 0 -2.5694 0.0540 -2.0650 H 0 0 0 0 0 0 -2.4187 0.7833 -0.4849 H 0 0 0 0 0 0 -1.0362 -0.8799 -0.8062 C 0 0 2 0 0 0 0.4554 -0.4822 -0.4517 C 0 0 2 0 0 0 0.9837 -0.4954 -1.4169 H 0 0 0 0 0 0 0.1719 1.1366 1.5406 C 0 0 0 0 0 0 0.6083 2.7634 -1.2441 H 0 0 0 0 0 0 -1.0345 -1.9826 -1.9140 C 0 0 0 0 0 0 -1.8268 -1.4994 0.3718 C 0 0 0 0 0 0 -1.4528 -2.4930 0.6409 H 0 0 0 0 0 0 -0.4008 -1.5691 -3.1159 O 0 0 0 0 0 0 -0.9699 -0.9052 -3.5392 H 0 0 0 0 0 0 0.6233 0.4337 2.2419 H 0 0 0 0 0 0 -2.0567 -2.2911 -2.1646 H 0 0 0 0 0 0 -0.5115 -2.8792 -1.5650 H 0 0 0 0 0 0 -2.8825 -1.6300 0.1027 H 0 0 0 0 0 0 -1.7993 -0.8786 1.2686 H 0 0 0 0 0 0 0.3544 2.1446 1.9284 H 0 0 0 0 0 0 1.1920 -1.5586 0.3905 C 0 0 0 0 0 0 1.3957 -2.4236 -0.2537 H 0 0 0 0 0 0 0.5539 -1.9342 1.1962 H 0 0 0 0 0 0 2.5044 -1.1237 1.0502 C 0 0 0 0 0 0 3.1125 0.0995 0.4643 C 0 0 0 0 0 0 2.2550 1.2620 0.0009 C 0 0 1 0 0 0 3.2097 -1.9639 1.0218 H 0 0 0 0 0 0 2.3244 -0.9361 2.1158 H 0 0 0 0 0 0 2.5867 1.4184 -1.4132 O 0 0 0 0 0 0 4.4250 0.2745 0.2433 C 0 0 0 0 0 0 5.1688 -0.4689 0.4983 H 0 0 0 0 0 0 4.7795 1.6058 -0.3801 C 0 0 2 0 0 0 4.0302 1.7341 -1.6147 O 0 0 0 0 0 0 6.2827 1.7855 -0.7281 C 0 0 0 0 0 0 6.3928 2.7651 -1.2148 H 0 0 0 0 0 0 6.1681 0.7694 -2.6627 H 0 0 0 0 0 0 6.7545 -0.2653 -1.3473 H 0 0 0 0 0 0 7.8090 0.9674 -2.0475 H 0 0 0 0 0 0 7.2082 1.7748 0.4935 C 0 0 0 0 0 0 6.9661 2.5857 1.1864 H 0 0 0 0 0 0 8.2504 1.9177 0.1866 H 0 0 0 0 0 0 7.1519 0.8281 1.0397 H 0 0 0 0 0 0 4.2425 2.7372 0.5201 C 0 0 0 0 0 0 2.7238 2.5563 0.7096 C 0 0 0 0 0 0 4.4258 3.7160 0.0596 H 0 0 0 0 0 0 4.7302 2.7412 1.5017 H 0 0 0 0 0 0 2.2147 3.4338 0.2950 H 0 0 0 0 0 0 2.5107 2.5298 1.7840 H 0 0 0 0 0 0 6.7760 0.7513 -1.7526 C 0 0 0 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 14 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 14 21 1 0 0 0 14 26 1 0 0 0 16 19 1 0 0 0 16 22 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 19 20 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 36 2 0 0 0 32 35 1 0 0 0 32 50 1 0 0 0 35 39 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 49 1 0 0 0 40 41 1 0 0 0 40 45 1 0 0 0 40 55 1 0 0 0 42 55 1 0 0 0 43 55 1 0 0 0 44 55 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 50 53 1 0 0 0 50 54 1 0 0 0 M END > 114 > NIG158_1.1 > 0 > 0 > 0 > 0 > 0 > 3 > 1 > 0 > 320.471 > 3.977 > 549.214 > 486.384 > 50.178 > 12.652 > 0.000 > 1040.790 > 1.000 > 3.200 > 0.0151940 > 0.0058270 > 0.9043410 > 33.693 > 8.764 > 13.862 > 5.423 > 4.153 > -4.642 > -4.615 > -3.140 > 3311.757 > -0.026 > 1804.977 > -2.112 > 9.912 > -0.679 > 2 > 0.724 > 3 > 100.000 > 0.000 > 0.000 > 37.551 > 3 > 0 > 0 > 16 > 0 > 16 > 12 > 23 > 0.056546 $$$$ OTH_UY_001_1 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 1.0615 0.6600 -0.4099 C 0 0 2 0 0 0 1.0042 0.3211 -1.4579 H 0 0 0 0 0 0 -0.2361 1.4833 -0.1135 C 0 0 0 0 0 0 -0.4986 2.3933 -1.3765 C 0 0 0 0 0 0 -1.5362 3.4832 -1.2450 C 0 0 0 0 0 0 -2.5646 3.1199 -1.2432 H 0 0 0 0 0 0 -1.3393 4.8140 -1.1617 C 0 0 0 0 0 0 -2.5126 5.7551 -1.0666 C 0 0 0 0 0 0 -3.4728 5.2290 -1.0875 H 0 0 0 0 0 0 -2.5018 6.4591 -1.9052 H 0 0 0 0 0 0 -2.4669 6.3248 -0.1326 H 0 0 0 0 0 0 0.0004 5.4967 -1.1395 C 0 0 0 0 0 0 0.8441 4.8050 -1.1210 H 0 0 0 0 0 0 0.0855 6.1261 -0.2470 H 0 0 0 0 0 0 0.1117 6.1346 -2.0224 H 0 0 0 0 0 0 -0.8261 1.7509 -2.2073 H 0 0 0 0 0 0 0.4377 2.8299 -1.7329 H 0 0 0 0 0 0 -0.1984 2.3553 1.1822 C 0 0 0 0 0 0 0.1317 1.6453 2.4699 C 0 0 0 0 0 0 -0.6199 0.9193 2.7820 H 0 0 0 0 0 0 1.1933 1.8300 3.2796 C 0 0 0 0 0 0 1.3391 1.0162 4.5403 C 0 0 0 0 0 0 0.5205 0.3010 4.6730 H 0 0 0 0 0 0 1.3523 1.6725 5.4166 H 0 0 0 0 0 0 2.2744 0.4473 4.5162 H 0 0 0 0 0 0 2.3106 2.8112 3.0537 C 0 0 0 0 0 0 2.1449 3.4814 2.2094 H 0 0 0 0 0 0 3.2494 2.2759 2.8770 H 0 0 0 0 0 0 2.4379 3.4444 3.9385 H 0 0 0 0 0 0 -1.1924 2.7947 1.3471 H 0 0 0 0 0 0 0.4590 3.2140 1.0294 H 0 0 0 0 0 0 -1.4454 0.5200 0.0042 C 0 0 0 0 0 0 -2.6011 0.9230 -0.1173 O 0 0 0 0 0 0 -1.2235 -0.9246 0.3317 C 0 0 0 0 0 0 -2.3338 -1.7423 0.4260 O 0 0 0 0 0 0 -2.0348 -2.6456 0.6216 H 0 0 0 0 0 0 0.0064 -1.3894 0.5625 C 0 0 0 0 0 0 0.1512 -2.4287 0.8470 H 0 0 0 0 0 0 1.2497 -0.5706 0.4710 C 0 0 1 0 0 0 1.5760 -0.3354 1.4902 H 0 0 0 0 0 0 2.2562 -1.4089 -0.1144 O 0 0 0 0 0 0 3.4683 -0.7737 -0.2010 C 0 0 0 0 0 0 3.6144 0.6123 -0.2881 C 0 0 0 0 0 0 2.3763 1.4327 -0.3257 C 0 0 0 0 0 0 2.4203 2.6568 -0.3461 O 0 0 0 0 0 0 4.5856 -1.6025 -0.2062 C 0 0 0 0 0 0 4.4636 -2.6807 -0.1408 H 0 0 0 0 0 0 5.8642 -1.0528 -0.2712 C 0 0 0 0 0 0 6.8846 -1.9605 -0.2318 O 0 0 0 0 0 0 7.7280 -1.5239 -0.0345 H 0 0 0 0 0 0 6.0565 0.3334 -0.3688 C 0 0 0 0 0 0 7.4374 0.9435 -0.5156 C 0 0 0 0 0 0 7.9864 1.4170 0.8029 C 0 0 0 0 0 0 8.0044 0.6539 1.5823 H 0 0 0 0 0 0 8.4514 2.6422 1.1196 C 0 0 0 0 0 0 8.9546 2.9292 2.5122 C 0 0 0 0 0 0 8.8756 2.0593 3.1728 H 0 0 0 0 0 0 8.3751 3.7413 2.9636 H 0 0 0 0 0 0 10.0076 3.2278 2.4811 H 0 0 0 0 0 0 8.5433 3.8173 0.1849 C 0 0 0 0 0 0 8.2309 3.5914 -0.8361 H 0 0 0 0 0 0 9.5769 4.1761 0.1332 H 0 0 0 0 0 0 7.9128 4.6354 0.5488 H 0 0 0 0 0 0 7.3863 1.7388 -1.2654 H 0 0 0 0 0 0 8.1354 0.2175 -0.9475 H 0 0 0 0 0 0 4.9063 1.1573 -0.3513 C 0 0 0 0 0 0 5.0553 2.5168 -0.4159 O 0 0 0 0 0 0 5.8273 2.7734 0.1148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 39 1 0 0 0 1 44 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 37 2 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 2 0 0 0 42 46 1 0 0 0 43 44 1 0 0 0 43 66 1 0 0 0 44 45 2 0 0 0 46 47 1 0 0 0 46 48 2 0 0 0 48 49 1 0 0 0 48 51 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 51 66 2 0 0 0 52 53 1 0 0 0 52 64 1 0 0 0 52 65 1 0 0 0 53 54 1 0 0 0 53 55 2 0 0 0 55 56 1 0 0 0 55 60 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 59 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 60 63 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 M END > 115 > OTH_UD_001_1.1 > 1 > 0 > 0 > 0 > 0 > 9 > 0 > -2 > 466.573 > 8.865 > 760.245 > 508.991 > 135.912 > 115.342 > 0.000 > 1454.089 > 2.000 > 6.000 > 0.0540440 > 0.0111610 > 0.8164680 > 47.361 > 13.916 > 22.382 > 10.112 > 4.949 > -6.330 > -6.877 > -5.052 > 509.383 > -1.338 > 238.616 > -2.754 > 9.272 > 0.490 > 14 > 0.967 > 1 > 100.000 > 0.000 > 0.000 > 107.148 > 6 > 0 > 2 > 14 > 0 > 14 > 3 > 34 > 0.000385 $$$$ OTH_UY_001_1 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 1.1665 0.6349 0.0183 C 0 0 0 0 0 0 2.5422 1.2871 0.0743 C 0 0 0 0 0 0 3.7962 0.3952 -0.0123 C 0 0 2 0 0 0 5.0630 1.2254 0.1754 C 0 0 0 0 0 0 5.9521 0.5898 0.1015 H 0 0 0 0 0 0 5.0729 1.7222 1.1502 H 0 0 0 0 0 0 5.1540 1.9851 -0.6088 H 0 0 0 0 0 0 3.8523 -0.2246 -1.2960 O 0 0 0 0 0 0 4.6701 -0.7497 -1.3372 H 0 0 0 0 0 0 3.7728 -0.3888 0.7523 H 0 0 0 0 0 0 2.6013 1.8352 1.0225 H 0 0 0 0 0 0 2.5959 1.9993 -0.7595 H 0 0 0 0 0 0 -0.0212 1.3996 -0.0934 C 0 0 0 0 0 0 -1.2733 0.7472 -0.1967 C 0 0 0 0 0 0 -2.4502 1.4479 -0.3549 O 0 0 0 0 0 0 -2.2307 2.3964 -0.5123 H 0 0 0 0 0 0 -1.3571 -0.6436 -0.1447 C 0 0 0 0 0 0 -2.5777 -1.2530 -0.2354 O 0 0 0 0 0 0 -2.4596 -2.2150 -0.1935 H 0 0 0 0 0 0 -0.2044 -1.4029 -0.0075 C 0 0 0 0 0 0 -0.2443 -2.4877 0.0306 H 0 0 0 0 0 0 1.0392 -0.7686 0.0679 C 0 0 0 0 0 0 1.9141 -1.4090 0.1495 H 0 0 0 0 0 0 -0.0725 2.8701 -0.1271 C 0 0 0 0 0 0 -1.0554 3.4801 -0.5321 O 0 0 0 0 0 0 0.9804 3.5142 0.3974 O 0 0 0 0 0 0 0.7629 4.4681 0.3385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 13 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 9 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 17 2 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 M END > 116 > OTH_UY_001_1.1 > 0 > 0 > 0 > 1 > 0 > 6 > 0 > -2 > 212.202 > 6.849 > 415.733 > 120.379 > 211.241 > 84.113 > 0.000 > 678.186 > 3.000 > 4.200 > 0.0691720 > 0.0174980 > 0.8979450 > 17.938 > 7.338 > 13.229 > 9.936 > 0.703 > -1.464 > -2.214 > -1.777 > 24.906 > -1.545 > 11.625 > -4.540 > 8.735 > 0.595 > 4 > -0.748 > 2 > 56.052 > 0.000 > 0.000 > 105.785 > 5 > 0 > 0 > 6 > 0 > 6 > 0 > 15 > 0.210225 $$$$ OTH_UY_015_1 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 1.1114 0.2797 -1.6862 C 0 0 1 0 0 0 0.7231 -0.6533 -2.8656 C 0 0 0 0 0 0 1.5209 -1.3599 -3.1158 H 0 0 0 0 0 0 0.5222 -0.0805 -3.7769 H 0 0 0 0 0 0 -0.1675 -1.2504 -2.6543 H 0 0 0 0 0 0 -0.0915 1.2040 -1.2776 C 0 0 2 0 0 0 0.2820 1.8593 -0.4741 H 0 0 0 0 0 0 -1.2736 0.3919 -0.6655 C 0 0 1 0 0 0 -1.6786 -0.2952 -1.4153 H 0 0 0 0 0 0 -0.7992 -0.4618 0.5203 C 0 0 0 0 0 0 -1.6183 -1.0948 0.8812 H 0 0 0 0 0 0 -0.5135 0.1900 1.3560 H 0 0 0 0 0 0 0.3856 -1.3538 0.1579 C 0 0 0 0 0 0 0.0674 -2.1378 -0.5393 H 0 0 0 0 0 0 0.7227 -1.8751 1.0627 H 0 0 0 0 0 0 1.5363 -0.5347 -0.4331 C 0 0 1 0 0 0 1.8597 0.1694 0.3497 H 0 0 0 0 0 0 2.7667 -1.3908 -0.7164 C 0 0 0 0 0 0 2.9335 -2.5099 -0.2352 O 0 0 0 0 0 0 3.8579 -0.7938 -1.5537 C 0 0 0 0 0 0 5.0176 -1.5353 -1.6104 N 0 0 0 0 0 0 4.9747 -2.4053 -1.0793 H 0 0 0 0 0 0 3.6315 0.3800 -2.1561 C 0 0 0 0 0 0 4.4137 0.8533 -2.7438 H 0 0 0 0 0 0 2.3331 1.1388 -2.1139 C 0 0 0 0 0 0 2.1579 1.5644 -3.1096 H 0 0 0 0 0 0 2.4660 1.9861 -1.4291 H 0 0 0 0 0 0 6.1865 -1.2538 -2.2779 C 0 0 0 0 0 0 6.9237 -2.0595 -2.1183 H 0 0 0 0 0 0 6.4598 -0.2825 -2.9685 O 0 0 0 0 0 0 -0.5703 2.1595 -2.3971 C 0 0 0 0 0 0 -0.8458 1.5941 -3.2925 H 0 0 0 0 0 0 0.2491 2.8240 -2.6942 H 0 0 0 0 0 0 -1.7600 3.0430 -1.9789 C 0 0 0 0 0 0 -2.0631 3.6371 -2.8454 H 0 0 0 0 0 0 -1.4163 3.7576 -1.2197 H 0 0 0 0 0 0 -2.9353 2.2147 -1.4275 C 0 0 1 0 0 0 -3.5573 1.3611 -2.5595 C 0 0 0 0 0 0 -4.4274 0.7893 -2.2218 H 0 0 0 0 0 0 -2.8525 0.6416 -2.9839 H 0 0 0 0 0 0 -3.8902 1.9946 -3.3883 H 0 0 0 0 0 0 -2.3751 1.3753 -0.2491 C 0 0 1 0 0 0 -1.9171 2.0672 0.4782 H 0 0 0 0 0 0 -4.0341 3.0189 -0.6628 C 0 0 1 0 0 0 -5.1329 3.7754 -1.4704 C 0 0 2 0 0 0 -4.5498 4.8275 -2.4234 C 0 0 0 0 0 0 -5.3292 5.4618 -2.8575 H 0 0 0 0 0 0 -4.0514 4.3509 -3.2710 H 0 0 0 0 0 0 -3.8261 5.4764 -1.9194 H 0 0 0 0 0 0 -6.1516 4.3272 -0.5411 N 0 0 0 0 0 0 -7.4430 4.5433 -1.1941 C 0 0 0 0 0 0 -8.2031 4.8206 -0.4547 H 0 0 0 0 0 0 -7.7990 3.6218 -1.6679 H 0 0 0 0 0 0 -7.4066 5.3315 -1.9531 H 0 0 0 0 0 0 -5.7384 5.5288 0.1818 C 0 0 0 0 0 0 -4.8016 5.3731 0.7247 H 0 0 0 0 0 0 -6.4866 5.7879 0.9400 H 0 0 0 0 0 0 -5.6179 6.3963 -0.4761 H 0 0 0 0 0 0 -5.6401 3.0244 -2.0900 H 0 0 0 0 0 0 -3.5122 3.7520 -0.0307 H 0 0 0 0 0 0 -4.6502 1.9482 0.2888 C 0 0 0 0 0 0 -5.5868 1.5373 -0.1056 H 0 0 0 0 0 0 -4.8734 2.3932 1.2653 H 0 0 0 0 0 0 -3.6185 0.8212 0.4300 C 0 0 0 0 0 0 -3.9752 -0.0897 -0.0638 H 0 0 0 0 0 0 -3.4394 0.5776 1.4823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 16 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 2 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 37 38 1 0 0 0 37 42 1 0 0 0 37 44 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 42 43 1 0 0 0 42 64 1 0 0 0 44 45 1 0 0 0 44 60 1 0 0 0 44 61 1 0 0 0 45 46 1 0 0 0 45 50 1 0 0 0 45 59 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 49 1 0 0 0 50 51 1 0 0 0 50 55 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 55 58 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 61 64 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 M END > 117 > OTH_UY_015_1.1 > 0 > 1 > 0 > 0 > 0 > 3 > 0 > 1 > 386.576 > 3.053 > 641.979 > 492.485 > 127.363 > 22.131 > 0.000 > 1257.046 > 0.250 > 5.750 > 0.0074160 > 0.0044780 > 0.8774280 > 42.438 > 11.021 > 17.508 > 7.649 > 3.437 > -4.011 > -3.810 > -4.347 > 153.115 > -0.322 > 72.000 > -5.563 > 8.963 > 0.297 > 3 > 0.750 > 3 > 86.177 > 0.000 > 0.000 > 75.952 > 4 > 0 > 0 > 17 > 0 > 17 > 14 > 28 > 0.000103 $$$$ PTA_UDS_113 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.9515 0.7980 -0.0683 C 0 0 0 0 0 0 0.4025 1.0727 -1.3321 C 0 0 0 0 0 0 0.4396 2.3302 -1.8838 O 0 0 0 0 0 0 0.7627 2.9396 -1.1728 H 0 0 0 0 0 0 -0.2209 0.0764 -2.0773 C 0 0 0 0 0 0 -0.6293 0.3062 -3.0570 H 0 0 0 0 0 0 -0.3273 -1.2096 -1.5525 C 0 0 0 0 0 0 -0.8170 -1.9907 -2.1283 H 0 0 0 0 0 0 0.1750 -1.4901 -0.2798 C 0 0 0 0 0 0 0.0568 -2.4948 0.1169 H 0 0 0 0 0 0 0.8039 -0.4855 0.4640 C 0 0 0 0 0 0 1.2326 -0.7676 1.7310 O 0 0 0 0 0 0 1.0554 -1.7012 1.9336 H 0 0 0 0 0 0 1.6282 1.9118 0.6349 C 0 0 0 0 0 0 2.6765 1.7167 1.6440 C 0 0 0 0 0 0 1.3177 3.0611 0.3157 O 0 0 0 0 0 0 2.5222 2.3515 2.8787 C 0 0 0 0 0 0 1.6425 2.9539 3.0881 H 0 0 0 0 0 0 3.5073 2.2007 3.8478 C 0 0 0 0 0 0 3.3179 2.8247 5.0459 O 0 0 0 0 0 0 4.0802 2.6413 5.6186 H 0 0 0 0 0 0 4.6478 1.4393 3.5978 C 0 0 0 0 0 0 5.4199 1.3196 4.3521 H 0 0 0 0 0 0 4.8116 0.8265 2.3523 C 0 0 0 0 0 0 5.7121 0.2489 2.1642 H 0 0 0 0 0 0 3.8281 0.9731 1.3727 C 0 0 0 0 0 0 4.0020 0.4115 0.1389 O 0 0 0 0 0 0 4.8499 -0.0624 0.1177 H 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 17 2 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > 118 > PTA_UDS_113.1 > 0 > 0 > 0 > 0 > 0 > 6 > 0 > -2 > 246.219 > 7.986 > 445.789 > 0.000 > 193.607 > 252.182 > 0.000 > 744.007 > 1.000 > 2.000 > 0.0857140 > 0.0044860 > 0.8907460 > 22.177 > 8.563 > 11.023 > 5.935 > 2.029 > -2.688 > -4.087 > -4.502 > 144.519 > -1.425 > 61.140 > -3.623 > 9.011 > 0.577 > 4 > -0.002 > 3 > 77.487 > 0.000 > 0.000 > 102.829 > 5 > 0 > 0 > 12 > 0 > 12 > 0 > 18 > 0.120311 $$$$ PTA_UDS_114 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 0.7995 0.9725 -0.2191 C 0 0 0 0 0 0 0.0271 1.1198 -1.3717 C 0 0 0 0 0 0 0.4082 1.6788 -2.2236 H 0 0 0 0 0 0 -1.2465 0.5449 -1.4333 C 0 0 0 0 0 0 -1.8220 0.6778 -2.3442 H 0 0 0 0 0 0 -1.7442 -0.1751 -0.3438 C 0 0 0 0 0 0 -2.9672 -0.7846 -0.2742 O 0 0 0 0 0 0 -3.8081 -0.6754 -1.4159 C 0 0 0 0 0 0 -4.7370 -1.2118 -1.1991 H 0 0 0 0 0 0 -3.3486 -1.1462 -2.2913 H 0 0 0 0 0 0 -4.0665 0.3694 -1.6177 H 0 0 0 0 0 0 -0.9579 -0.3141 0.8053 C 0 0 0 0 0 0 -1.3419 -0.8735 1.6552 H 0 0 0 0 0 0 0.3135 0.2586 0.8697 C 0 0 0 0 0 0 1.0136 0.0717 2.0351 O 0 0 0 0 0 0 2.1345 1.5631 -0.1284 C 0 0 0 0 0 0 2.8712 1.3564 1.1197 C 0 0 0 0 0 0 2.6144 2.2027 -1.0570 O 0 0 0 0 0 0 2.2701 0.6196 2.1384 C 0 0 0 0 0 0 2.9691 0.4193 3.3327 C 0 0 0 0 0 0 2.3813 -0.3036 4.3348 O 0 0 0 0 0 0 2.9876 -0.3534 5.0924 H 0 0 0 0 0 0 4.2498 0.9472 3.5065 C 0 0 0 0 0 0 4.8001 0.7966 4.4306 H 0 0 0 0 0 0 4.8407 1.6833 2.4778 C 0 0 0 0 0 0 5.8380 2.0967 2.6080 H 0 0 0 0 0 0 4.1527 1.8897 1.2818 C 0 0 0 0 0 0 4.6179 2.4642 0.4836 H 0 0 0 0 0 0 1 2 2 0 0 0 1 14 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 19 2 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 2 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 27 28 1 0 0 0 M END > 119 > PTA_UDS_114.1 > 0 > 0 > 0 > 0 > 0 > 2 > 0 > 0 > 242.231 > 1.625 > 451.094 > 92.640 > 98.081 > 260.374 > 0.000 > 749.812 > 1.000 > 4.000 > 0.0035200 > 0.0088670 > 0.8848420 > 25.056 > 7.964 > 11.642 > 8.206 > 1.958 > -2.830 > -3.400 > -4.637 > 1163.588 > -0.392 > 582.735 > -2.218 > 9.005 > 0.733 > 2 > -0.160 > 3 > 93.285 > 0.000 > 0.000 > 64.373 > 4 > 0 > 0 > 14 > 0 > 14 > 0 > 18 > 2.168302 $$$$ PTA_UDS_115 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 0.7929 0.9515 -0.2139 C 0 0 0 0 0 0 -0.0058 1.0762 -1.3540 C 0 0 0 0 0 0 0.3501 1.6302 -2.2199 H 0 0 0 0 0 0 -1.2700 0.4845 -1.3799 C 0 0 0 0 0 0 -1.8854 0.5854 -2.2691 H 0 0 0 0 0 0 -1.7166 -0.2230 -0.2654 C 0 0 0 0 0 0 -2.9444 -0.8172 -0.2465 O 0 0 0 0 0 0 -3.3876 -0.6521 -1.0953 H 0 0 0 0 0 0 -0.9211 -0.3475 0.8707 C 0 0 0 0 0 0 -1.2857 -0.9028 1.7302 H 0 0 0 0 0 0 0.3420 0.2437 0.8965 C 0 0 0 0 0 0 1.0714 0.0815 2.0468 O 0 0 0 0 0 0 2.1209 1.5609 -0.1593 C 0 0 0 0 0 0 2.8888 1.3802 1.0742 C 0 0 0 0 0 0 2.5706 2.1955 -1.1063 O 0 0 0 0 0 0 2.3253 0.6477 2.1195 C 0 0 0 0 0 0 3.0457 0.4626 3.3120 C 0 0 0 0 0 0 2.4175 -0.2696 4.2871 O 0 0 0 0 0 0 3.1182 -0.4765 5.5072 C 0 0 0 0 0 0 2.4770 -1.0734 6.1631 H 0 0 0 0 0 0 3.3187 0.4735 6.0133 H 0 0 0 0 0 0 4.0416 -1.0412 5.3414 H 0 0 0 0 0 0 4.3241 1.0201 3.4303 C 0 0 0 0 0 0 4.9177 0.9037 4.3313 H 0 0 0 0 0 0 4.8793 1.7525 2.3764 C 0 0 0 0 0 0 5.8735 2.1813 2.4789 H 0 0 0 0 0 0 4.1634 1.9344 1.1961 C 0 0 0 0 0 0 4.6014 2.5052 0.3804 H 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 13 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 16 2 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 27 28 1 0 0 0 M END > 120 > PTA_UDS_115.1 > 0 > 0 > 0 > 0 > 0 > 2 > 0 > 0 > 242.231 > 1.832 > 449.947 > 92.908 > 99.715 > 257.324 > 0.000 > 750.257 > 1.000 > 4.000 > 0.0044720 > 0.0088900 > 0.8874500 > 25.045 > 7.977 > 11.661 > 8.194 > 1.947 > -2.811 > -3.400 > -4.580 > 1122.808 > -0.401 > 560.692 > -2.259 > 8.982 > 0.710 > 2 > -0.158 > 3 > 92.943 > 0.000 > 0.000 > 64.455 > 4 > 0 > 0 > 14 > 0 > 14 > 0 > 18 > 2.064196 $$$$ PTA_UDS_125 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.9873 0.1972 -0.6929 C 0 0 1 0 0 0 0.5124 -0.6797 -1.8797 C 0 0 0 0 0 0 1.3325 -1.1677 -2.4039 H 0 0 0 0 0 0 0.0087 -0.0735 -2.6400 H 0 0 0 0 0 0 -0.1888 -1.4617 -1.5771 H 0 0 0 0 0 0 -0.2557 1.0238 -0.1314 C 0 0 1 0 0 0 -0.8229 2.0882 -1.1185 C 0 0 0 0 0 0 -1.7603 3.0730 -0.4574 C 0 0 0 0 0 0 -1.3861 3.4752 0.4859 H 0 0 0 0 0 0 -2.9471 3.5133 -0.9135 C 0 0 0 0 0 0 -1.2850 1.6016 -1.9803 H 0 0 0 0 0 0 -0.0022 2.6967 -1.5117 H 0 0 0 0 0 0 0.1195 1.6037 0.7272 H 0 0 0 0 0 0 -1.2805 0.0395 0.4474 C 0 0 0 0 0 0 -2.5426 -0.1371 0.0225 C 0 0 0 0 0 0 -3.1950 -0.8702 0.4881 H 0 0 0 0 0 0 -2.9681 0.4203 -0.8012 H 0 0 0 0 0 0 -0.7373 -0.8070 1.5723 C 0 0 0 0 0 0 -0.4927 -0.1549 2.4203 H 0 0 0 0 0 0 -1.4840 -1.5222 1.9378 H 0 0 0 0 0 0 0.5117 -1.5750 1.1343 C 0 0 0 0 0 0 0.2308 -2.3594 0.4232 H 0 0 0 0 0 0 0.9068 -2.0863 2.0176 H 0 0 0 0 0 0 1.5758 -0.6342 0.5227 C 0 0 1 0 0 0 1.7647 0.1216 1.3043 H 0 0 0 0 0 0 2.9811 -1.3048 0.3093 C 0 0 0 0 0 0 2.9576 -2.5720 -0.5661 C 0 0 0 0 0 0 2.2356 -3.3075 -0.1981 H 0 0 0 0 0 0 3.9394 -3.0621 -0.5606 H 0 0 0 0 0 0 2.7325 -2.3700 -1.6119 H 0 0 0 0 0 0 3.5693 -1.7383 1.6797 C 0 0 0 0 0 0 3.5488 -0.9148 2.4023 H 0 0 0 0 0 0 4.6139 -2.0561 1.5763 H 0 0 0 0 0 0 3.0226 -2.5818 2.1131 H 0 0 0 0 0 0 3.9626 -0.2636 -0.2815 C 0 0 0 0 0 0 4.2043 0.4844 0.4863 H 0 0 0 0 0 0 4.9136 -0.7442 -0.5449 H 0 0 0 0 0 0 3.4254 0.4735 -1.4992 C 0 0 0 0 0 0 3.3329 -0.2099 -2.3492 H 0 0 0 0 0 0 4.1544 1.2345 -1.8036 H 0 0 0 0 0 0 2.0924 1.1584 -1.2069 C 0 0 0 0 0 0 1.7707 1.6591 -2.1276 H 0 0 0 0 0 0 2.2632 1.9481 -0.4633 H 0 0 0 0 0 0 -3.6727 4.5018 -0.0632 C 0 0 0 0 0 0 -4.5592 4.9604 -0.5326 H 0 0 0 0 0 0 -3.3452 4.7990 1.0810 O 0 0 0 0 0 0 -3.6369 3.1174 -2.1856 C 0 0 0 0 0 0 -3.1989 2.2181 -2.6262 H 0 0 0 0 0 0 -4.6935 2.8933 -2.0016 H 0 0 0 0 0 0 -3.5629 4.2058 -3.2363 C 0 0 0 0 0 0 -3.8351 3.8840 -4.2566 H 0 0 0 0 0 0 -3.2868 5.3798 -3.0114 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 44 1 0 0 0 10 47 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 35 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 44 45 1 0 0 0 44 46 2 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 50 51 1 0 0 0 50 52 2 0 0 0 M END > 121 > PTA_UDS_125.1 > 0 > 0 > 0 > 0 > 0 > 5 > 1 > -1 > 302.456 > 6.050 > 577.803 > 424.097 > 129.323 > 24.383 > 0.000 > 1071.729 > 0.000 > 4.000 > 0.0341520 > 0.0000000 > 0.8765470 > 33.759 > 9.346 > 13.393 > 4.992 > 3.473 > -4.258 > -3.657 > -3.646 > 588.207 > -0.860 > 278.766 > -3.337 > 9.913 > 0.101 > 4 > 0.447 > 3 > 96.848 > 0.000 > 0.000 > 70.564 > 2 > 0 > 0 > 10 > 0 > 10 > 9 > 22 > 0.007683 $$$$ PTA_UDS_131 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.3170 0.5783 -0.7186 C 0 0 1 0 0 0 1.5422 0.2035 -2.2025 C 0 0 0 0 0 0 2.5768 -0.0601 -2.4224 H 0 0 0 0 0 0 1.3279 1.0466 -2.8663 H 0 0 0 0 0 0 0.9314 -0.6394 -2.5285 H 0 0 0 0 0 0 -0.0699 1.3906 -0.5499 C 0 0 1 0 0 0 -0.0897 2.7084 -1.3747 C 0 0 0 0 0 0 -0.9717 3.7869 -0.8225 C 0 0 0 0 0 0 -0.4676 4.7006 -0.5087 H 0 0 0 0 0 0 -2.3043 3.7020 -0.7459 C 0 0 0 0 0 0 -0.3470 2.5416 -2.4235 H 0 0 0 0 0 0 0.9072 3.1541 -1.4109 H 0 0 0 0 0 0 -0.0626 1.7079 0.5046 H 0 0 0 0 0 0 -1.3765 0.5005 -0.7001 C 0 0 1 0 0 0 -1.2225 -0.7702 0.1849 C 0 0 0 0 0 0 -1.2264 -0.4895 1.2438 H 0 0 0 0 0 0 -2.0738 -1.4484 0.0410 H 0 0 0 0 0 0 0.0660 -1.5544 -0.0439 C 0 0 0 0 0 0 0.0960 -1.9689 -1.0553 H 0 0 0 0 0 0 0.0398 -2.4137 0.6331 H 0 0 0 0 0 0 1.2796 -0.6619 0.2518 C 0 0 1 0 0 0 1.0816 -0.2262 1.2462 H 0 0 0 0 0 0 2.6226 -1.4503 0.4611 C 0 0 0 0 0 0 3.0397 -2.3245 -0.7359 C 0 0 0 0 0 0 2.2312 -2.9916 -1.0510 H 0 0 0 0 0 0 3.8929 -2.9610 -0.4700 H 0 0 0 0 0 0 3.3587 -1.7468 -1.6019 H 0 0 0 0 0 0 2.4908 -2.4116 1.6745 C 0 0 0 0 0 0 2.0960 -1.8924 2.5549 H 0 0 0 0 0 0 3.4661 -2.8300 1.9517 H 0 0 0 0 0 0 1.8340 -3.2601 1.4586 H 0 0 0 0 0 0 3.7462 -0.4491 0.8201 C 0 0 0 0 0 0 3.5733 -0.0570 1.8321 H 0 0 0 0 0 0 4.7162 -0.9615 0.8566 H 0 0 0 0 0 0 3.8456 0.7357 -0.1266 C 0 0 0 0 0 0 4.2183 0.4098 -1.1027 H 0 0 0 0 0 0 4.5976 1.4353 0.2589 H 0 0 0 0 0 0 2.5154 1.4757 -0.2713 C 0 0 0 0 0 0 2.6843 2.2891 -0.9846 H 0 0 0 0 0 0 2.2763 1.9478 0.6908 H 0 0 0 0 0 0 -3.0548 4.8714 -0.2236 C 0 0 0 0 0 0 -4.1503 4.8134 -0.3333 H 0 0 0 0 0 0 -2.5277 5.8453 0.3030 O 0 0 0 0 0 0 -2.7493 1.2164 -0.3214 C 0 0 1 0 0 0 -3.5393 0.4965 -0.5910 H 0 0 0 0 0 0 -2.9448 1.5129 1.1837 C 0 0 0 0 0 0 -3.3821 0.3401 1.8600 O 0 0 0 0 0 0 -3.4868 0.5725 2.7991 H 0 0 0 0 0 0 -3.7273 2.2639 1.3361 H 0 0 0 0 0 0 -2.0263 1.8730 1.6555 H 0 0 0 0 0 0 -3.0757 2.4850 -1.1488 C 0 0 0 0 0 0 -2.9430 2.3064 -2.2214 H 0 0 0 0 0 0 -4.1508 2.6825 -1.0382 H 0 0 0 0 0 0 -1.6093 -0.0337 -2.1260 C 0 0 0 0 0 0 -2.1519 -0.9943 -2.1902 H 0 0 0 0 0 0 -1.3290 0.5549 -3.1645 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 21 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 41 1 0 0 0 10 51 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 41 42 1 0 0 0 41 43 2 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 51 1 0 0 0 46 47 1 0 0 0 46 49 1 0 0 0 46 50 1 0 0 0 47 48 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 54 55 1 0 0 0 54 56 2 0 0 0 M END > 122 > PTA_UDS_131.1 > 0 > 0 > 0 > 0 > 0 > 4 > 1 > -1 > 332.482 > 3.882 > 549.852 > 401.324 > 139.665 > 8.862 > 0.000 > 1067.414 > 1.000 > 5.700 > 0.0141170 > 0.0103660 > 0.9186310 > 34.080 > 9.671 > 15.792 > 8.249 > 2.687 > -3.636 > -3.462 > -2.891 > 469.302 > -0.781 > 218.388 > -3.678 > 10.064 > 0.135 > 3 > 0.287 > 3 > 90.491 > 0.000 > 0.000 > 77.422 > 3 > 0 > 0 > 15 > 0 > 10 > 13 > 24 > 0.016132 $$$$ PTA_UDS_132 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 1.3136 0.5623 -0.6819 C 0 0 1 0 0 0 1.5425 0.1632 -2.1595 C 0 0 0 0 0 0 2.5640 -0.1597 -2.3591 H 0 0 0 0 0 0 1.3885 1.0106 -2.8341 H 0 0 0 0 0 0 0.8912 -0.6464 -2.4905 H 0 0 0 0 0 0 -0.0493 1.4231 -0.5348 C 0 0 1 0 0 0 -0.0197 2.7177 -1.3970 C 0 0 0 0 0 0 -0.9044 3.8413 -0.9514 C 0 0 0 0 0 0 -0.3919 4.7780 -0.7314 H 0 0 0 0 0 0 -2.2397 3.7907 -0.8822 C 0 0 0 0 0 0 -0.2194 2.5197 -2.4528 H 0 0 0 0 0 0 0.9864 3.1448 -1.3912 H 0 0 0 0 0 0 -0.0359 1.7677 0.5109 H 0 0 0 0 0 0 -1.3807 0.5742 -0.6686 C 0 0 1 0 0 0 -1.2701 -0.7065 0.2133 C 0 0 0 0 0 0 -1.2697 -0.4417 1.2747 H 0 0 0 0 0 0 -2.1420 -1.3569 0.0635 H 0 0 0 0 0 0 -0.0045 -1.5273 -0.0104 C 0 0 0 0 0 0 0.0204 -1.9396 -1.0228 H 0 0 0 0 0 0 -0.0593 -2.3880 0.6631 H 0 0 0 0 0 0 1.2292 -0.6674 0.2980 C 0 0 1 0 0 0 1.0303 -0.2170 1.2856 H 0 0 0 0 0 0 2.5457 -1.4926 0.5339 C 0 0 0 0 0 0 2.9500 -2.3974 -0.6447 C 0 0 0 0 0 0 2.1239 -3.0409 -0.9632 H 0 0 0 0 0 0 3.7769 -3.0589 -0.3573 H 0 0 0 0 0 0 3.3021 -1.8434 -1.5135 H 0 0 0 0 0 0 2.3704 -2.4314 1.7595 C 0 0 0 0 0 0 1.9823 -1.8873 2.6279 H 0 0 0 0 0 0 3.3290 -2.8758 2.0540 H 0 0 0 0 0 0 1.6897 -3.2621 1.5485 H 0 0 0 0 0 0 3.6955 -0.5214 0.8922 C 0 0 0 0 0 0 3.5242 -0.1109 1.8971 H 0 0 0 0 0 0 4.6489 -1.0625 0.9455 H 0 0 0 0 0 0 3.8405 0.6473 -0.0684 C 0 0 0 0 0 0 4.2106 0.2978 -1.0373 H 0 0 0 0 0 0 4.6109 1.3278 0.3150 H 0 0 0 0 0 0 2.5355 1.4267 -0.2331 C 0 0 0 0 0 0 2.7358 2.2266 -0.9536 H 0 0 0 0 0 0 2.3028 1.9163 0.7217 H 0 0 0 0 0 0 -2.9596 5.0368 -0.5119 C 0 0 0 0 0 0 -4.0550 4.9978 -0.6302 H 0 0 0 0 0 0 -2.4111 6.0549 -0.1038 O 0 0 0 0 0 0 -2.7198 1.3427 -0.2644 C 0 0 1 0 0 0 -3.5369 0.6288 -0.4573 H 0 0 0 0 0 0 -2.8322 1.6960 1.2467 C 0 0 0 0 0 0 -4.1902 2.2619 1.6630 C 0 0 0 0 0 0 -4.2026 2.4148 3.0768 O 0 0 0 0 0 0 -5.0717 2.7768 3.3205 H 0 0 0 0 0 0 -4.9981 1.5788 1.3824 H 0 0 0 0 0 0 -4.3799 3.2415 1.2202 H 0 0 0 0 0 0 -2.0412 2.3912 1.5506 H 0 0 0 0 0 0 -2.6828 0.8053 1.8630 H 0 0 0 0 0 0 -3.0487 2.5641 -1.1659 C 0 0 0 0 0 0 -2.9510 2.3111 -2.2272 H 0 0 0 0 0 0 -4.1164 2.7911 -1.0501 H 0 0 0 0 0 0 -1.6478 0.0393 -2.0903 C 0 0 0 0 0 0 -2.2723 -0.8709 -2.1430 H 0 0 0 0 0 0 -1.3079 0.5793 -3.1369 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 21 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 41 1 0 0 0 10 54 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 41 42 1 0 0 0 41 43 2 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 54 1 0 0 0 46 47 1 0 0 0 46 52 1 0 0 0 46 53 1 0 0 0 47 48 1 0 0 0 47 50 1 0 0 0 47 51 1 0 0 0 48 49 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 57 58 1 0 0 0 57 59 2 0 0 0 M END > 123 > PTA_UDS_132.1 > 0 > 0 > 0 > 0 > 0 > 5 > 1 > -1 > 346.509 > 4.931 > 571.158 > 413.876 > 150.174 > 7.109 > 0.000 > 1118.702 > 1.000 > 5.700 > 0.0217330 > 0.0099800 > 0.9124690 > 35.474 > 10.150 > 16.405 > 8.140 > 2.929 > -3.838 > -3.743 > -2.982 > 373.077 > -0.940 > 170.418 > -3.782 > 9.994 > 0.063 > 3 > 0.377 > 3 > 90.128 > 0.000 > 0.000 > 78.999 > 3 > 0 > 0 > 15 > 0 > 10 > 13 > 25 > 0.008308 $$$$ PTA_UDS_168 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 1.1784 0.4224 0.2863 C 0 0 0 0 0 0 0.0521 1.1016 -0.2204 C 0 0 0 0 0 0 0.1419 2.3631 -0.7552 O 0 0 0 0 0 0 0.9352 2.8143 -0.4107 H 0 0 0 0 0 0 -1.2175 0.4976 -0.2066 C 0 0 0 0 0 0 -1.3593 -0.7826 0.3323 C 0 0 0 0 0 0 -2.5733 -1.4082 0.3501 O 0 0 0 0 0 0 -2.5009 -2.2761 0.7780 H 0 0 0 0 0 0 -0.2519 -1.4536 0.8568 C 0 0 0 0 0 0 -0.3703 -2.4520 1.2741 H 0 0 0 0 0 0 1.0229 -0.8623 0.8489 C 0 0 0 0 0 0 2.1740 -1.6464 1.4249 C 0 0 0 0 0 0 2.7881 -1.0162 2.0763 H 0 0 0 0 0 0 2.7890 -2.0633 0.6215 H 0 0 0 0 0 0 1.8189 -2.4792 2.0419 H 0 0 0 0 0 0 -2.3579 1.2490 -0.7678 C 0 0 0 0 0 0 -2.1225 2.1973 -1.2777 H 0 0 0 0 0 0 -3.5304 0.8929 -0.6941 O 0 0 0 0 0 0 2.5313 1.0026 0.1938 C 0 0 0 0 0 0 3.5280 0.3589 -0.0995 O 0 0 0 0 0 0 2.4670 2.3472 0.5243 O 0 0 0 0 0 0 3.7379 2.9253 0.6501 C 0 0 0 0 0 0 4.3195 2.9195 1.9203 C 0 0 0 0 0 0 3.7803 2.4604 2.7466 H 0 0 0 0 0 0 5.5880 3.4857 2.1313 C 0 0 0 0 0 0 6.1568 3.4345 3.5252 C 0 0 0 0 0 0 5.3940 3.1469 4.2575 H 0 0 0 0 0 0 6.5249 4.4191 3.8309 H 0 0 0 0 0 0 6.9625 2.6961 3.5814 H 0 0 0 0 0 0 6.2755 4.0548 1.0354 C 0 0 0 0 0 0 5.6455 4.0808 -0.2318 C 0 0 0 0 0 0 6.2498 4.6332 -1.3371 O 0 0 0 0 0 0 7.0242 5.1512 -1.0331 H 0 0 0 0 0 0 4.3659 3.5339 -0.4396 C 0 0 0 0 0 0 3.7412 3.5418 -1.8063 C 0 0 0 0 0 0 3.9623 4.4725 -2.3392 H 0 0 0 0 0 0 2.6510 3.4751 -1.7535 H 0 0 0 0 0 0 4.1151 2.6967 -2.3924 H 0 0 0 0 0 0 7.6512 4.5750 1.2188 C 0 0 0 0 0 0 8.4257 4.2120 2.0921 O 0 0 0 0 0 0 7.9238 5.5231 0.2745 O 0 0 0 0 0 0 9.2234 6.1160 0.3993 C 0 0 0 0 0 0 9.3281 6.8661 -0.3893 H 0 0 0 0 0 0 10.0013 5.3581 0.2653 H 0 0 0 0 0 0 9.3247 6.6130 1.3690 H 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 30 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 30 31 1 0 0 0 30 39 1 0 0 0 31 32 1 0 0 0 31 34 2 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 39 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 M END > 124 > PTA_UDS_168.1 > 0 > 0 > 0 > 0 > 0 > 7 > 2 > -2 > 374.346 > 5.634 > 633.922 > 311.459 > 219.065 > 103.398 > 0.000 > 1120.596 > 0.000 > 5.750 > 0.0283240 > 0.0000000 > 0.8230540 > 35.185 > 10.887 > 15.091 > 7.558 > 2.411 > -4.080 > -5.075 > -4.888 > 82.890 > -2.014 > 33.526 > -4.521 > 9.418 > 0.839 > 6 > 0.036 > 3 > 75.397 > 0.000 > 0.000 > 148.724 > 8 > 0 > 0 > 12 > 0 > 12 > 0 > 27 > 0.00094 $$$$ PTA_UDS_171 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.0340 -1.5130 0.3350 C 0 0 0 0 0 0 1.2900 -0.7590 1.2340 O 0 0 0 0 0 0 -0.0120 -0.4610 0.9210 C 0 0 0 0 0 0 -0.6050 -0.8650 -0.2670 C 0 0 0 0 0 0 0.1820 -1.6490 -1.2110 C 0 0 0 0 0 0 -0.3220 -2.0140 -2.2690 O 0 0 0 0 0 0 1.5620 -1.9680 -0.8340 C 0 0 0 0 0 0 2.1320 -2.5740 -1.5260 H 0 0 0 0 0 0 -0.7490 0.2770 1.8480 C 0 0 0 0 0 0 -0.2750 0.6100 2.7660 H 0 0 0 0 0 0 -2.0850 0.5880 1.5740 C 0 0 0 0 0 0 -2.6680 0.2160 0.3620 C 0 0 0 0 0 0 -3.6960 0.4850 0.1390 H 0 0 0 0 0 0 -1.9280 -0.5230 -0.5500 C 0 0 0 0 0 0 -2.5430 -0.9000 -1.7130 O 0 0 0 0 0 0 -1.8860 -1.4190 -2.2370 H 0 0 0 0 0 0 3.4080 -1.8070 0.7940 C 0 0 0 0 0 0 4.5050 -1.7840 -0.0830 C 0 0 0 0 0 0 4.3700 -1.5460 -1.1360 H 0 0 0 0 0 0 5.8000 -2.0470 0.3780 C 0 0 0 0 0 0 6.6260 -2.0210 -0.3270 H 0 0 0 0 0 0 6.0120 -2.3270 1.7270 C 0 0 0 0 0 0 7.2730 -2.5820 2.1910 O 0 0 0 0 0 0 7.8940 -2.5540 1.4460 H 0 0 0 0 0 0 4.9350 -2.3410 2.6120 C 0 0 0 0 0 0 5.1540 -2.6060 3.9370 O 0 0 0 0 0 0 4.3150 -2.5210 4.4190 H 0 0 0 0 0 0 3.6420 -2.0850 2.1520 C 0 0 0 0 0 0 2.8070 -2.1080 2.8470 H 0 0 0 0 0 0 -3.0140 0.6940 3.7210 C 0 0 2 0 0 0 -2.8620 1.3170 2.4340 O 0 0 0 0 0 0 -2.0350 0.4680 4.1600 H 0 0 0 0 0 0 -3.7310 -0.5510 3.6560 O 0 0 0 0 0 0 -5.0950 -0.4270 3.2430 C 0 0 1 0 0 0 -5.6760 -1.8360 3.1780 C 0 0 0 0 0 0 -5.0720 -2.4650 2.5160 H 0 0 0 0 0 0 -6.7050 -1.8330 2.8050 H 0 0 0 0 0 0 -5.6610 -2.3120 4.1640 H 0 0 0 0 0 0 -5.1370 -0.0090 2.2300 H 0 0 0 0 0 0 -5.8720 0.4660 4.2150 C 0 0 2 0 0 0 -5.9100 0.0200 5.2170 H 0 0 0 0 0 0 -7.2210 0.6830 3.7920 O 0 0 0 0 0 0 -7.7230 -0.1340 3.9680 H 0 0 0 0 0 0 -5.1920 1.8340 4.2960 C 0 0 1 0 0 0 -5.8370 2.6100 5.3180 O 0 0 0 0 0 0 -6.7890 2.5650 5.0980 H 0 0 0 0 0 0 -5.3140 2.3780 3.3510 H 0 0 0 0 0 0 -3.7140 1.6980 4.6510 C 0 0 1 0 0 0 -3.6130 1.2700 6.0160 O 0 0 0 0 0 0 -4.2880 1.8040 6.4870 H 0 0 0 0 0 0 -3.2310 2.6800 4.5940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 7 2 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 28 2 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 30 48 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 39 1 0 0 0 34 40 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 44 1 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 44 47 1 0 0 0 44 48 1 0 0 0 45 46 1 0 0 0 48 49 1 0 0 0 48 51 1 0 0 0 49 50 1 0 0 0 M END > 125 > PTA_UDS_171.1 > 0 > 0 > 0 > 0 > 0 > 8 > 1 > -2 > 432.383 > 1.404 > 668.069 > 140.113 > 310.893 > 217.064 > 0.000 > 1208.203 > 5.000 > 11.300 > 0.0016320 > 0.0378220 > 0.8211770 > 39.134 > 14.301 > 27.000 > 21.607 > -0.045 > -3.431 > -4.412 > -5.461 > 11.161 > -2.992 > 3.838 > -5.717 > 9.183 > 1.022 > 6 > -0.520 > 2 > 32.476 > 0.000 > 0.000 > 175.453 > 10 > 1 > 1 > 22 > 0 > 22 > 5 > 31 > 0.000308 $$$$ PTA_UDS_226 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.1286 0.2169 0.3570 C 0 0 0 0 0 0 -0.1505 0.7902 0.4657 C 0 0 0 0 0 0 -0.2831 1.8067 0.1087 H 0 0 0 0 0 0 -1.2214 0.0819 1.0263 C 0 0 0 0 0 0 -2.4741 0.6030 1.2057 O 0 0 0 0 0 0 -2.7019 1.9512 0.8152 C 0 0 0 0 0 0 -3.7438 2.1933 1.0459 H 0 0 0 0 0 0 -2.5627 2.0781 -0.2633 H 0 0 0 0 0 0 -2.0675 2.6400 1.3827 H 0 0 0 0 0 0 -0.9995 -1.2332 1.4595 C 0 0 0 0 0 0 -1.9349 -2.0640 2.0375 O 0 0 0 0 0 0 -3.2223 -2.0470 1.4248 C 0 0 0 0 0 0 -3.6777 -3.0287 1.5887 H 0 0 0 0 0 0 -3.1720 -1.8840 0.3424 H 0 0 0 0 0 0 -3.8637 -1.3047 1.9085 H 0 0 0 0 0 0 0.2866 -1.7983 1.3798 C 0 0 0 0 0 0 1.3521 -1.0890 0.8254 C 0 0 0 0 0 0 0.4397 -3.0733 1.8617 O 0 0 0 0 0 0 -0.4343 -3.3271 2.2182 H 0 0 0 0 0 0 2.7251 -1.6461 0.7022 C 0 0 0 0 0 0 3.0123 -2.7753 1.0846 O 0 0 0 0 0 0 3.7961 -0.8174 0.0956 C 0 0 0 0 0 0 3.4817 0.4732 -0.3458 C 0 0 0 0 0 0 2.1771 0.9581 -0.2096 N 0 0 0 0 0 0 1.9832 1.8940 -0.5397 H 0 0 0 0 0 0 5.0948 -1.3208 -0.0313 C 0 0 0 0 0 0 5.3353 -2.3240 0.3129 H 0 0 0 0 0 0 6.0902 -0.5295 -0.6042 C 0 0 0 0 0 0 7.1012 -0.9162 -0.7051 H 0 0 0 0 0 0 5.7874 0.7578 -1.0472 C 0 0 0 0 0 0 6.5641 1.3742 -1.4935 H 0 0 0 0 0 0 4.4883 1.2576 -0.9185 C 0 0 0 0 0 0 4.2734 2.2634 -1.2697 H 0 0 0 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 32 33 1 0 0 0 M END > 126 > PTA_UDS_226.1 > 0 > 0 > 0 > 0 > 0 > 3 > 0 > 0 > 271.272 > 8.328 > 490.179 > 174.297 > 95.252 > 220.630 > 0.000 > 835.893 > 1.000 > 3.750 > 0.0829780 > 0.0076500 > 0.8754750 > 27.479 > 8.469 > 13.325 > 7.544 > 2.561 > -3.760 > -4.067 > -4.599 > 1237.722 > -0.446 > 622.966 > -2.210 > 8.189 > 0.399 > 5 > 0.061 > 3 > 100.000 > 0.000 > 0.000 > 71.210 > 5 > 0 > 0 > 14 > 0 > 14 > 0 > 20 > 0.640225 $$$$ PTA_UDS_243 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 1.3655 0.7239 -0.3005 C 0 0 1 0 0 0 1.3614 0.8394 -1.8441 C 0 0 0 0 0 0 2.1573 0.2644 -2.3125 H 0 0 0 0 0 0 1.5297 1.8709 -2.1677 H 0 0 0 0 0 0 0.4233 0.5112 -2.2950 H 0 0 0 0 0 0 0.1559 1.5554 0.3440 C 0 0 1 0 0 0 -0.2523 2.8753 -0.3724 C 0 0 0 0 0 0 0.7811 3.9707 -0.2941 C 0 0 0 0 0 0 1.2001 4.0894 0.7070 H 0 0 0 0 0 0 1.2281 4.7858 -1.2654 C 0 0 0 0 0 0 -1.1506 3.2813 0.1129 H 0 0 0 0 0 0 -0.5531 2.6506 -1.3992 H 0 0 0 0 0 0 0.4817 1.8355 1.3582 H 0 0 0 0 0 0 -1.0989 0.7033 0.5545 C 0 0 0 0 0 0 -1.9568 0.9409 1.5615 C 0 0 0 0 0 0 -2.8306 0.3172 1.7229 H 0 0 0 0 0 0 -1.8074 1.7655 2.2517 H 0 0 0 0 0 0 -1.2869 -0.4629 -0.3696 C 0 0 0 0 0 0 -1.4503 -0.0851 -1.3853 H 0 0 0 0 0 0 -2.1935 -1.0317 -0.1269 H 0 0 0 0 0 0 -0.0839 -1.4126 -0.3411 C 0 0 0 0 0 0 0.0505 -1.8088 -1.3527 H 0 0 0 0 0 0 -0.3415 -2.2711 0.2910 H 0 0 0 0 0 0 1.2229 -0.7697 0.1907 C 0 0 1 0 0 0 1.0741 -0.6772 1.2806 H 0 0 0 0 0 0 2.4850 -1.7059 0.0774 C 0 0 0 0 0 0 2.7647 -2.2670 -1.3319 C 0 0 0 0 0 0 3.0386 -1.5018 -2.0563 H 0 0 0 0 0 0 1.9131 -2.8256 -1.7307 H 0 0 0 0 0 0 3.6085 -2.9684 -1.3040 H 0 0 0 0 0 0 2.2880 -2.9418 0.9961 C 0 0 0 0 0 0 1.4809 -3.5892 0.6378 H 0 0 0 0 0 0 2.0493 -2.6433 2.0231 H 0 0 0 0 0 0 3.1981 -3.5520 1.0371 H 0 0 0 0 0 0 3.7366 -0.9555 0.5908 C 0 0 0 0 0 0 4.6396 -1.5541 0.4146 H 0 0 0 0 0 0 3.6666 -0.8276 1.6798 H 0 0 0 0 0 0 3.9194 0.4178 -0.0387 C 0 0 0 0 0 0 4.1147 0.3317 -1.1122 H 0 0 0 0 0 0 4.8081 0.8921 0.3953 H 0 0 0 0 0 0 2.7089 1.3072 0.2232 C 0 0 0 0 0 0 2.9059 2.2870 -0.2238 H 0 0 0 0 0 0 2.6434 1.4721 1.3068 H 0 0 0 0 0 0 0.6502 4.7464 -2.6233 C 0 0 0 0 0 0 -0.3225 4.2435 -2.7292 H 0 0 0 0 0 0 1.2041 5.2258 -3.6062 O 0 0 0 0 0 0 2.2743 5.7811 -0.9491 C 0 0 0 0 0 0 2.4204 6.8646 -1.4915 O 0 0 0 0 0 0 3.1091 5.3850 0.0377 O 0 0 0 0 0 0 3.7510 6.1210 0.1265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 44 1 0 0 0 10 47 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 35 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 44 45 1 0 0 0 44 46 2 0 0 0 47 48 2 0 0 0 47 49 1 0 0 0 49 50 1 0 0 0 M END > 127 > PTA_UDS_243.1 > 0 > 0 > 0 > 1 > 0 > 4 > 2 > -1 > 304.428 > 6.661 > 545.177 > 359.468 > 153.518 > 32.191 > 0.000 > 1021.044 > 0.000 > 3.000 > 0.0434550 > 0.0000000 > 0.8994770 > 32.447 > 9.203 > 12.740 > 4.367 > 3.986 > -4.326 > -4.163 > -1.505 > 87.839 > -0.943 > 45.398 > -3.851 > 10.128 > 0.765 > 3 > 0.449 > 3 > 85.074 > 0.000 > 0.000 > 84.322 > 3 > 0 > 0 > 10 > 0 > 10 > 9 > 22 > 0.002022 $$$$ PTA_UDS_244 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.3610 0.7638 -0.3222 C 0 0 1 0 0 0 1.3443 0.8723 -1.8661 C 0 0 0 0 0 0 2.1348 0.2934 -2.3387 H 0 0 0 0 0 0 1.5125 1.9019 -2.1954 H 0 0 0 0 0 0 0.4015 0.5445 -2.3075 H 0 0 0 0 0 0 0.1572 1.5985 0.3284 C 0 0 1 0 0 0 -0.2569 2.9152 -0.3903 C 0 0 0 0 0 0 0.7745 4.0142 -0.3154 C 0 0 0 0 0 0 1.1809 4.1388 0.6900 H 0 0 0 0 0 0 1.2193 4.8193 -1.2950 C 0 0 0 0 0 0 -1.1546 3.3204 0.0968 H 0 0 0 0 0 0 -0.5616 2.6886 -1.4154 H 0 0 0 0 0 0 0.4918 1.8829 1.3385 H 0 0 0 0 0 0 -1.0955 0.7484 0.5540 C 0 0 0 0 0 0 -1.9437 0.9919 1.5678 C 0 0 0 0 0 0 -2.8164 0.3702 1.7399 H 0 0 0 0 0 0 -1.7877 1.8196 2.2526 H 0 0 0 0 0 0 -1.2925 -0.4220 -0.3628 C 0 0 0 0 0 0 -1.4651 -0.0488 -1.3787 H 0 0 0 0 0 0 -2.1969 -0.9892 -0.1090 H 0 0 0 0 0 0 -0.0895 -1.3721 -0.3414 C 0 0 0 0 0 0 0.0358 -1.7721 -1.3526 H 0 0 0 0 0 0 -0.3418 -2.2281 0.2963 H 0 0 0 0 0 0 1.2220 -0.7277 0.1766 C 0 0 1 0 0 0 1.0827 -0.6305 1.2672 H 0 0 0 0 0 0 2.4829 -1.6647 0.0563 C 0 0 0 0 0 0 2.7505 -2.2320 -1.3530 C 0 0 0 0 0 0 3.0201 -1.4704 -2.0826 H 0 0 0 0 0 0 1.8947 -2.7906 -1.7427 H 0 0 0 0 0 0 3.5931 -2.9349 -1.3289 H 0 0 0 0 0 0 2.2934 -2.8966 0.9819 C 0 0 0 0 0 0 1.4832 -3.5454 0.6332 H 0 0 0 0 0 0 2.0636 -2.5936 2.0096 H 0 0 0 0 0 0 3.2038 -3.5068 1.0178 H 0 0 0 0 0 0 3.7391 -0.9125 0.5556 C 0 0 0 0 0 0 4.6404 -1.5119 0.3737 H 0 0 0 0 0 0 3.6787 -0.7804 1.6447 H 0 0 0 0 0 0 3.9167 0.4585 -0.0807 C 0 0 0 0 0 0 4.1027 0.3683 -1.1555 H 0 0 0 0 0 0 4.8091 0.9342 0.3439 H 0 0 0 0 0 0 2.7086 1.3490 0.1884 C 0 0 0 0 0 0 2.9015 2.3278 -0.2630 H 0 0 0 0 0 0 2.6521 1.5171 1.2720 H 0 0 0 0 0 0 0.6810 4.7565 -2.6679 C 0 0 0 0 0 0 -0.2734 4.2240 -2.7925 H 0 0 0 0 0 0 1.2368 5.2439 -3.6456 O 0 0 0 0 0 0 2.2762 5.7879 -0.9112 C 0 0 0 0 0 0 2.6997 5.6608 0.0997 H 0 0 0 0 0 0 2.6677 6.7001 -1.6293 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 44 1 0 0 0 10 47 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 35 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 44 45 1 0 0 0 44 46 2 0 0 0 47 48 1 0 0 0 47 49 2 0 0 0 M END > 128 > PTA_UDS_244.1 > 0 > 0 > 0 > 0 > 0 > 4 > 2 > -1 > 288.429 > 7.937 > 540.822 > 377.945 > 129.920 > 32.957 > 0.000 > 1009.158 > 0.000 > 4.000 > 0.0624180 > 0.0000000 > 0.8996700 > 31.979 > 8.935 > 13.256 > 5.186 > 3.070 > -3.720 > -3.359 > -3.313 > 580.588 > -0.748 > 274.865 > -3.414 > 10.152 > 0.814 > 3 > 0.308 > 3 > 94.391 > 0.000 > 0.000 > 71.756 > 2 > 0 > 0 > 10 > 0 > 10 > 9 > 21 > 0.021187 $$$$ PTA_UDS_245 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.5773 0.8851 -0.1240 C 0 0 1 0 0 0 1.9405 1.2555 -1.5855 C 0 0 0 0 0 0 2.7486 0.6485 -1.9872 H 0 0 0 0 0 0 2.2986 2.2881 -1.6606 H 0 0 0 0 0 0 1.0974 1.1582 -2.2720 H 0 0 0 0 0 0 0.3642 1.7838 0.4167 C 0 0 1 0 0 0 0.3748 3.2309 -0.1396 C 0 0 0 0 0 0 1.3890 3.6434 -0.0693 H 0 0 0 0 0 0 -0.5215 4.1617 0.6060 C 0 0 0 0 0 0 0.1104 3.2349 -1.2022 H 0 0 0 0 0 0 0.4993 1.8589 1.5070 H 0 0 0 0 0 0 -0.9914 1.0966 0.2246 C 0 0 0 0 0 0 -1.9933 1.2231 1.1117 C 0 0 0 0 0 0 -2.9339 0.6966 0.9856 H 0 0 0 0 0 0 -1.8959 1.8533 1.9904 H 0 0 0 0 0 0 -1.1074 0.1670 -0.9472 C 0 0 0 0 0 0 -0.9930 0.7444 -1.8715 H 0 0 0 0 0 0 -2.1056 -0.2837 -1.0127 H 0 0 0 0 0 0 -0.0597 -0.9536 -0.8779 C 0 0 0 0 0 0 0.2515 -1.1823 -1.9021 H 0 0 0 0 0 0 -0.5500 -1.8582 -0.4981 H 0 0 0 0 0 0 1.1601 -0.6258 0.0236 C 0 0 1 0 0 0 0.7818 -0.6991 1.0579 H 0 0 0 0 0 0 2.3047 -1.7068 -0.0195 C 0 0 0 0 0 0 2.8246 -2.0625 -1.4273 C 0 0 0 0 0 0 3.3482 -1.2425 -1.9159 H 0 0 0 0 0 0 2.0232 -2.4006 -2.0904 H 0 0 0 0 0 0 3.5478 -2.8863 -1.3713 H 0 0 0 0 0 0 1.7721 -3.0339 0.5845 C 0 0 0 0 0 0 0.9940 -3.4811 -0.0429 H 0 0 0 0 0 0 1.3503 -2.8784 1.5838 H 0 0 0 0 0 0 2.5755 -3.7739 0.6815 H 0 0 0 0 0 0 3.4894 -1.2473 0.8657 C 0 0 0 0 0 0 4.3387 -1.9331 0.7518 H 0 0 0 0 0 0 3.1976 -1.3014 1.9237 H 0 0 0 0 0 0 3.9554 0.1740 0.5747 C 0 0 0 0 0 0 4.3744 0.2474 -0.4336 H 0 0 0 0 0 0 4.7705 0.4284 1.2630 H 0 0 0 0 0 0 2.8184 1.1716 0.7664 C 0 0 0 0 0 0 3.1960 2.1848 0.5821 H 0 0 0 0 0 0 2.5288 1.1443 1.8254 H 0 0 0 0 0 0 -1.7471 4.7495 0.3396 C 0 0 0 0 0 0 -2.0533 5.5362 1.4865 C 0 0 0 0 0 0 -2.9313 6.1440 1.6567 H 0 0 0 0 0 0 -1.0035 5.3815 2.3590 C 0 0 0 0 0 0 -0.7811 5.7729 3.3415 H 0 0 0 0 0 0 -0.0696 4.5522 1.8334 O 0 0 0 0 0 0 -2.5503 4.5885 -0.8532 C 0 0 0 0 0 0 -3.5139 5.1256 -0.8400 H 0 0 0 0 0 0 -2.2258 3.9226 -1.8308 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 22 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 42 2 0 0 0 9 47 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 33 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 42 43 1 0 0 0 42 48 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 M END > 129 > PTA_UDS_245.1 > 1 > 0 > 0 > 0 > 0 > 3 > 0 > 0 > 300.440 > 2.447 > 536.824 > 366.978 > 53.935 > 115.911 > 0.000 > 1013.414 > 0.000 > 2.500 > 0.0059070 > 0.0000000 > 0.9089180 > 33.583 > 9.068 > 12.053 > 3.967 > 4.452 > -4.593 > -4.610 > -3.559 > 3050.970 > -0.053 > 1651.848 > -1.817 > 9.421 > 0.130 > 4 > 0.764 > 3 > 100.000 > 0.000 > 0.000 > 44.856 > 2 > 0 > 0 > 15 > 0 > 15 > 9 > 22 > 0.116944 $$$$ PTA_UDS_300_1 3D Structure written by MMmdl. 51 51 0 0 1 0 999 V2000 1.4192 0.6271 0.0306 C 0 0 2 0 0 0 2.3697 1.0513 1.1965 C 0 0 0 0 0 0 3.8243 0.6905 1.0608 C 0 0 0 0 0 0 4.0257 -0.3794 1.1270 H 0 0 0 0 0 0 4.8791 1.5175 0.9157 C 0 0 0 0 0 0 6.2807 0.9406 0.8242 C 0 0 0 0 0 0 7.0925 1.1840 2.1005 C 0 0 0 0 0 0 8.4391 0.5164 2.0320 C 0 0 0 0 0 0 8.4158 -0.5533 2.2395 H 0 0 0 0 0 0 9.6279 1.0928 1.7705 C 0 0 0 0 0 0 10.8949 0.2782 1.7811 C 0 0 0 0 0 0 11.5970 0.6806 2.5188 H 0 0 0 0 0 0 11.3717 0.3046 0.7958 H 0 0 0 0 0 0 10.7134 -0.7717 2.0342 H 0 0 0 0 0 0 9.8263 2.5455 1.4381 C 0 0 0 0 0 0 8.8902 3.0906 1.2963 H 0 0 0 0 0 0 10.3931 2.6437 0.5058 H 0 0 0 0 0 0 10.3886 3.0408 2.2362 H 0 0 0 0 0 0 6.5574 0.7722 2.9662 H 0 0 0 0 0 0 7.1898 2.2560 2.2995 H 0 0 0 0 0 0 6.7941 1.3790 -0.0417 H 0 0 0 0 0 0 6.2349 -0.1384 0.6231 H 0 0 0 0 0 0 4.7942 3.0139 0.7870 C 0 0 0 0 0 0 3.7774 3.3779 0.6244 H 0 0 0 0 0 0 5.3856 3.3534 -0.0702 H 0 0 0 0 0 0 5.1844 3.4972 1.6879 H 0 0 0 0 0 0 2.0187 0.5836 2.1278 H 0 0 0 0 0 0 2.2643 2.1281 1.3687 H 0 0 0 0 0 0 1.9524 1.0968 -1.3466 C 0 0 0 0 0 0 2.4207 2.0854 -1.2581 H 0 0 0 0 0 0 1.1360 1.2475 -2.0631 H 0 0 0 0 0 0 0.0534 1.3084 0.3297 C 0 0 0 0 0 0 0.1449 2.4009 0.2573 H 0 0 0 0 0 0 -0.2302 1.1163 1.3759 H 0 0 0 0 0 0 -1.0928 0.8478 -0.5740 C 0 0 2 0 0 0 -1.0306 1.3239 -1.5579 H 0 0 0 0 0 0 -2.3114 1.2665 0.0280 O 0 0 0 0 0 0 -3.0335 1.0615 -0.5897 H 0 0 0 0 0 0 -1.1164 -0.6375 -0.7305 C 0 0 0 0 0 0 -2.0270 -1.0865 -1.1192 H 0 0 0 0 0 0 -0.0962 -1.4405 -0.4180 C 0 0 0 0 0 0 -0.1579 -2.5174 -0.5255 H 0 0 0 0 0 0 1.1931 -0.8970 0.0700 C 0 0 0 0 0 0 2.0515 -1.6943 0.4326 O 0 0 0 0 0 0 2.9359 0.1768 -2.0404 C 0 0 0 0 0 0 4.1398 0.3771 -2.1155 O 0 0 0 0 0 0 2.2755 -0.8708 -2.6101 O 0 0 0 0 0 0 3.1250 -1.8129 -3.2672 C 0 0 0 0 0 0 2.4992 -2.6239 -3.6494 H 0 0 0 0 0 0 3.8474 -2.2354 -2.5617 H 0 0 0 0 0 0 3.6367 -1.3406 -4.1114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 32 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 45 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 39 1 0 0 0 37 38 1 0 0 0 39 40 1 0 0 0 39 41 2 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 43 44 2 0 0 0 45 46 2 0 0 0 45 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 51 1 0 0 0 M END > 130 > PTA_UDS_300_1.1 > 0 > 0 > 0 > 0 > 0 > 8 > 1 > -1 > 320.428 > 5.404 > 626.400 > 446.510 > 98.937 > 80.954 > 0.000 > 1132.637 > 1.000 > 5.700 > 0.0257870 > 0.0091000 > 0.8388940 > 34.810 > 10.236 > 15.749 > 7.765 > 3.422 > -4.309 > -3.630 > -4.525 > 1142.045 > -0.856 > 571.083 > -2.290 > 9.226 > 0.362 > 8 > 0.252 > 3 > 100.000 > 0.000 > 0.000 > 73.532 > 4 > 0 > 1 > 6 > 0 > 6 > 3 > 23 > 0.08082 $$$$ PTA_UDS_314 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.0389 0.7297 -0.5538 C 0 0 1 0 0 0 0.9996 0.7569 -2.0979 C 0 0 0 0 0 0 1.7587 0.1251 -2.5589 H 0 0 0 0 0 0 1.1226 1.7699 -2.4868 H 0 0 0 0 0 0 0.0427 0.4288 -2.5045 H 0 0 0 0 0 0 -0.3230 1.2891 -0.0366 C 0 0 0 0 0 0 -0.5535 2.2503 -0.5092 H 0 0 0 0 0 0 -0.2523 1.4854 1.0415 H 0 0 0 0 0 0 -1.5135 0.3586 -0.2712 C 0 0 0 0 0 0 -1.7435 0.2774 -1.3379 H 0 0 0 0 0 0 -2.4040 0.8030 0.1905 H 0 0 0 0 0 0 -1.2888 -1.0234 0.3251 C 0 0 0 0 0 0 -2.1541 -1.6580 0.0939 H 0 0 0 0 0 0 -1.2761 -0.9173 1.4189 H 0 0 0 0 0 0 0.0200 -1.7125 -0.1348 C 0 0 0 0 0 0 0.2125 -2.9466 0.7887 C 0 0 0 0 0 0 1.0260 -3.5941 0.4468 H 0 0 0 0 0 0 -0.6938 -3.5638 0.8134 H 0 0 0 0 0 0 0.4302 -2.6449 1.8194 H 0 0 0 0 0 0 1.2195 -0.7151 0.0486 C 0 0 1 0 0 0 1.2579 -0.5583 1.1404 H 0 0 0 0 0 0 2.5971 -1.2966 -0.3189 C 0 0 0 0 0 0 2.7309 -1.3773 -1.4013 H 0 0 0 0 0 0 2.7120 -2.3101 0.0767 H 0 0 0 0 0 0 3.7103 -0.4508 0.2893 C 0 0 0 0 0 0 4.6790 -0.8931 0.0240 H 0 0 0 0 0 0 3.6373 -0.5257 1.3831 H 0 0 0 0 0 0 3.6689 1.0284 -0.1142 C 0 0 2 0 0 0 4.6615 1.8406 0.7844 C 0 0 0 0 0 0 5.2461 2.9553 -0.1118 C 0 0 1 0 0 0 4.9965 4.2397 0.4452 O 0 0 0 0 0 0 5.3976 4.2658 1.3306 H 0 0 0 0 0 0 6.7649 2.8110 -0.2593 C 0 0 0 0 0 0 7.0533 1.8449 -0.6844 H 0 0 0 0 0 0 7.2605 2.9190 0.7125 H 0 0 0 0 0 0 7.1661 3.6038 -0.9010 H 0 0 0 0 0 0 5.4663 1.1842 1.1400 H 0 0 0 0 0 0 4.1674 2.2402 1.6775 H 0 0 0 0 0 0 2.2250 1.6358 0.0121 C 0 0 1 0 0 0 2.0255 1.6705 1.0958 H 0 0 0 0 0 0 -0.1337 -2.2654 -1.5636 C 0 0 0 0 0 0 -0.4814 -1.5218 -2.2790 H 0 0 0 0 0 0 -0.8763 -3.0728 -1.5873 H 0 0 0 0 0 0 0.8053 -2.6852 -1.9380 H 0 0 0 0 0 0 4.2709 1.2727 -1.5060 C 0 0 0 0 0 0 3.6309 0.9856 -2.3387 H 0 0 0 0 0 0 5.2140 0.7264 -1.6330 H 0 0 0 0 0 0 4.5239 2.7776 -1.4646 C 0 0 1 0 0 0 5.1501 3.0976 -2.3051 H 0 0 0 0 0 0 3.1735 3.5025 -1.5512 C 0 0 0 0 0 0 2.7208 3.2815 -2.5247 H 0 0 0 0 0 0 3.3278 4.5884 -1.5394 H 0 0 0 0 0 0 2.1924 3.1231 -0.4353 C 0 0 0 0 0 0 1.1886 3.4502 -0.7193 H 0 0 0 0 0 0 2.4377 3.7338 0.4441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 20 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 39 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 37 1 0 0 0 29 38 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 39 40 1 0 0 0 39 53 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 53 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M END > 131 > PTA_UDS_314.1 > 5 > 0 > 0 > 0 > 0 > 1 > 0 > 1 > 290.488 > 1.690 > 500.408 > 470.304 > 30.104 > 0.000 > 0.000 > 990.014 > 1.000 > 0.750 > 0.0028840 > 0.0014990 > 0.9599930 > 32.824 > 8.410 > 12.147 > 3.111 > 4.947 > -4.893 > -4.674 > -2.179 > 5133.582 > 0.285 > 2898.881 > -1.978 > 10.638 > -2.943 > 1 > 1.129 > 3 > 100.000 > 0.000 > 0.000 > 18.246 > 1 > 0 > 0 > 16 > 0 > 16 > 16 > 21 > 0.039099 $$$$ PTA_UDS_315 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.8574 0.9098 -0.6171 C 0 0 1 0 0 0 0.7632 1.0281 -2.1551 C 0 0 0 0 0 0 1.5040 0.4225 -2.6754 H 0 0 0 0 0 0 0.8783 2.0630 -2.4881 H 0 0 0 0 0 0 -0.2078 0.7132 -2.5425 H 0 0 0 0 0 0 -0.3810 1.6452 -0.0115 C 0 0 0 0 0 0 -0.4616 2.6646 -0.4041 H 0 0 0 0 0 0 -0.2516 1.7445 1.0745 H 0 0 0 0 0 0 -1.7141 0.9442 -0.2638 C 0 0 0 0 0 0 -1.9850 1.0004 -1.3228 H 0 0 0 0 0 0 -2.5040 1.4823 0.2745 H 0 0 0 0 0 0 -1.6982 -0.5052 0.2037 C 0 0 0 0 0 0 -2.6714 -0.9614 -0.0170 H 0 0 0 0 0 0 -1.6165 -0.5037 1.2999 H 0 0 0 0 0 0 -0.5365 -1.3454 -0.3882 C 0 0 2 0 0 0 -0.5585 -2.7085 0.3456 C 0 0 0 0 0 0 0.1320 -3.4320 -0.1007 H 0 0 0 0 0 0 -1.5553 -3.1638 0.2946 H 0 0 0 0 0 0 -0.2978 -2.5973 1.4038 H 0 0 0 0 0 0 0.8101 -0.5813 -0.1173 C 0 0 1 0 0 0 0.8564 -0.5146 0.9833 H 0 0 0 0 0 0 2.0863 -1.3408 -0.5165 C 0 0 0 0 0 0 2.2310 -1.3594 -1.5999 H 0 0 0 0 0 0 2.0360 -2.3848 -0.1927 H 0 0 0 0 0 0 3.3068 -0.7207 0.1523 C 0 0 0 0 0 0 4.1879 -1.3131 -0.1246 H 0 0 0 0 0 0 3.1965 -0.8276 1.2398 H 0 0 0 0 0 0 3.5199 0.7611 -0.1886 C 0 0 2 0 0 0 4.6500 1.3922 0.7101 C 0 0 2 0 0 0 5.2193 2.4885 -0.1655 C 0 0 0 0 0 0 6.1434 3.3826 0.2089 C 0 0 0 0 0 0 6.5099 4.1352 -0.4815 H 0 0 0 0 0 0 6.5536 3.3780 1.2138 H 0 0 0 0 0 0 5.7109 0.4474 0.9346 O 0 0 0 0 0 0 4.2407 1.8034 1.6398 H 0 0 0 0 0 0 2.1838 1.5949 -0.0510 C 0 0 1 0 0 0 2.0043 1.6425 1.0356 H 0 0 0 0 0 0 -0.7420 -1.6994 -1.8629 C 0 0 0 0 0 0 0.0995 -2.1557 -2.6216 O 0 0 0 0 0 0 -2.0035 -1.5341 -2.3056 O 0 0 0 0 0 0 -1.9699 -1.8206 -3.2420 H 0 0 0 0 0 0 4.1554 0.9434 -1.5802 C 0 0 0 0 0 0 3.4879 0.7399 -2.4160 H 0 0 0 0 0 0 5.0255 0.2846 -1.7089 H 0 0 0 0 0 0 4.5986 2.4031 -1.5379 C 0 0 1 0 0 0 5.3113 2.6242 -2.3389 H 0 0 0 0 0 0 3.3665 3.3058 -1.6307 C 0 0 0 0 0 0 2.8690 3.1337 -2.5919 H 0 0 0 0 0 0 3.6715 4.3599 -1.6305 H 0 0 0 0 0 0 2.3718 3.0783 -0.4833 C 0 0 0 0 0 0 1.4256 3.5664 -0.7310 H 0 0 0 0 0 0 2.7419 3.6315 0.3916 H 0 0 0 0 0 0 5.9364 0.0700 2.2202 C 0 0 0 0 0 0 7.0623 -0.9179 2.2628 C 0 0 0 0 0 0 7.2376 -1.2238 3.2982 H 0 0 0 0 0 0 7.9748 -0.4569 1.8765 H 0 0 0 0 0 0 6.8004 -1.8035 1.6782 H 0 0 0 0 0 0 5.3303 0.4598 3.2078 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 20 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 36 1 0 0 0 28 42 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 35 1 0 0 0 30 31 2 0 0 0 30 45 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 34 53 1 0 0 0 36 37 1 0 0 0 36 50 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 53 54 1 0 0 0 53 58 2 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 54 57 1 0 0 0 M END > 132 > PTA_UDS_315.1 > 0 > 0 > 0 > 1 > 0 > 2 > 1 > -1 > 360.492 > 1.088 > 577.655 > 454.366 > 97.871 > 25.418 > 0.000 > 1130.826 > 1.000 > 4.000 > 0.0010460 > 0.0069250 > 0.9087140 > 38.060 > 10.000 > 15.973 > 6.911 > 4.600 > -5.034 > -4.927 > -1.323 > 296.067 > -0.347 > 168.820 > -3.042 > 10.093 > -0.809 > 2 > 0.700 > 3 > 100.000 > 0.000 > 0.000 > 72.189 > 4 > 0 > 0 > 16 > 0 > 16 > 15 > 26 > 0.003026 $$$$ PTA_UDS_316 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.8383 0.9055 -0.6317 C 0 0 1 0 0 0 0.7332 1.0419 -2.1673 C 0 0 0 0 0 0 1.4714 0.4436 -2.6998 H 0 0 0 0 0 0 0.8449 2.0807 -2.4888 H 0 0 0 0 0 0 -0.2402 0.7302 -2.5514 H 0 0 0 0 0 0 -0.3954 1.6349 -0.0092 C 0 0 0 0 0 0 -0.4797 2.6578 -0.3919 H 0 0 0 0 0 0 -0.2571 1.7244 1.0766 H 0 0 0 0 0 0 -1.7304 0.9356 -0.2567 C 0 0 0 0 0 0 -2.0095 0.9991 -1.3133 H 0 0 0 0 0 0 -2.5162 1.4694 0.2919 H 0 0 0 0 0 0 -1.7098 -0.5171 0.2000 C 0 0 0 0 0 0 -2.6861 -0.9709 -0.0115 H 0 0 0 0 0 0 -1.6136 -0.5246 1.2949 H 0 0 0 0 0 0 -0.5560 -1.3517 -0.4147 C 0 0 2 0 0 0 -0.5701 -2.7237 0.3023 C 0 0 0 0 0 0 0.1132 -3.4421 -0.1628 H 0 0 0 0 0 0 -1.5682 -3.1771 0.2592 H 0 0 0 0 0 0 -0.2950 -2.6260 1.3582 H 0 0 0 0 0 0 0.7943 -0.5913 -0.1487 C 0 0 1 0 0 0 0.8505 -0.5368 0.9521 H 0 0 0 0 0 0 2.0674 -1.3466 -0.5667 C 0 0 0 0 0 0 2.2036 -1.3526 -1.6513 H 0 0 0 0 0 0 2.0189 -2.3943 -0.2547 H 0 0 0 0 0 0 3.2936 -0.7345 0.1003 C 0 0 0 0 0 0 4.1735 -1.3224 -0.1899 H 0 0 0 0 0 0 3.1914 -0.8546 1.1873 H 0 0 0 0 0 0 3.5045 0.7509 -0.2236 C 0 0 2 0 0 0 4.6371 1.3752 0.6701 C 0 0 2 0 0 0 5.2040 2.4782 -0.1903 C 0 0 0 0 0 0 6.1398 3.3595 0.1852 C 0 0 0 0 0 0 6.5086 4.1158 -0.4994 H 0 0 0 0 0 0 6.5641 3.3298 1.1836 H 0 0 0 0 0 0 5.6910 0.4553 0.9281 O 0 0 0 0 0 0 5.3885 -0.1380 1.6349 H 0 0 0 0 0 0 4.2543 1.7572 1.6227 H 0 0 0 0 0 0 2.1692 1.5834 -0.0673 C 0 0 1 0 0 0 1.9978 1.6181 1.0212 H 0 0 0 0 0 0 -0.7815 -1.6869 -1.8910 C 0 0 0 0 0 0 0.0573 -2.1042 -2.6745 O 0 0 0 0 0 0 -2.0583 -1.5564 -2.3022 O 0 0 0 0 0 0 -2.0395 -1.8279 -3.2436 H 0 0 0 0 0 0 4.1311 0.9510 -1.6168 C 0 0 0 0 0 0 3.4586 0.7571 -2.4509 H 0 0 0 0 0 0 5.0011 0.2945 -1.7582 H 0 0 0 0 0 0 4.5740 2.4108 -1.5595 C 0 0 1 0 0 0 5.2812 2.6420 -2.3626 H 0 0 0 0 0 0 3.3411 3.3140 -1.6333 C 0 0 0 0 0 0 2.8374 3.1534 -2.5933 H 0 0 0 0 0 0 3.6458 4.3681 -1.6221 H 0 0 0 0 0 0 2.3541 3.0722 -0.4824 C 0 0 0 0 0 0 1.4061 3.5630 -0.7178 H 0 0 0 0 0 0 2.7298 3.6146 0.3968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 20 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 37 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 36 1 0 0 0 30 31 2 0 0 0 30 46 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 34 35 1 0 0 0 37 38 1 0 0 0 37 51 1 0 0 0 39 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 51 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M END > 133 > PTA_UDS_316.1 > 1 > 0 > 0 > 1 > 0 > 2 > 0 > -1 > 318.455 > 3.771 > 513.005 > 390.106 > 95.998 > 26.901 > 0.000 > 1001.292 > 2.000 > 3.700 > 0.0142010 > 0.0102000 > 0.9435190 > 32.890 > 9.281 > 15.670 > 7.922 > 3.761 > -3.892 > -4.098 > -0.767 > 308.426 > -0.276 > 176.450 > -3.002 > 9.917 > -1.001 > 2 > 0.362 > 3 > 93.519 > 0.000 > 0.000 > 57.873 > 3 > 0 > 0 > 16 > 0 > 16 > 15 > 23 > 0.040643 $$$$ PTA_UDS_317 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.9021 0.8699 -0.6900 C 0 0 1 0 0 0 0.7215 0.9933 -2.2186 C 0 0 0 0 0 0 1.2710 0.2333 -2.7710 H 0 0 0 0 0 0 1.0311 1.9735 -2.5904 H 0 0 0 0 0 0 -0.3195 0.8810 -2.5306 H 0 0 0 0 0 0 -0.2706 1.6533 -0.0130 C 0 0 0 0 0 0 -0.3331 2.6753 -0.4030 H 0 0 0 0 0 0 -0.0736 1.7483 1.0632 H 0 0 0 0 0 0 -1.6442 1.0052 -0.1783 C 0 0 0 0 0 0 -1.9894 1.0903 -1.2132 H 0 0 0 0 0 0 -2.3727 1.5645 0.4217 H 0 0 0 0 0 0 -1.6560 -0.4522 0.2656 C 0 0 0 0 0 0 -2.6549 -0.8703 0.0878 H 0 0 0 0 0 0 -1.5195 -0.4704 1.3562 H 0 0 0 0 0 0 -0.5576 -1.3268 -0.3946 C 0 0 2 0 0 0 -0.5969 -2.6978 0.3236 C 0 0 0 0 0 0 0.0455 -3.4402 -0.1618 H 0 0 0 0 0 0 -1.6112 -3.1156 0.3127 H 0 0 0 0 0 0 -0.2844 -2.6100 1.3700 H 0 0 0 0 0 0 0.8270 -0.6170 -0.1824 C 0 0 1 0 0 0 0.9236 -0.5513 0.9150 H 0 0 0 0 0 0 2.0591 -1.4249 -0.6290 C 0 0 0 0 0 0 2.1426 -1.4753 -1.7162 H 0 0 0 0 0 0 1.9885 -2.4601 -0.2808 H 0 0 0 0 0 0 3.3363 -0.8409 -0.0339 C 0 0 0 0 0 0 4.1902 -1.4514 -0.3540 H 0 0 0 0 0 0 3.2816 -0.9565 1.0576 H 0 0 0 0 0 0 3.5831 0.6368 -0.3669 C 0 0 2 0 0 0 4.6815 1.2141 0.6017 C 0 0 0 0 0 0 5.5104 2.2132 -0.2323 C 0 0 2 0 0 0 6.4897 1.7459 -0.4141 H 0 0 0 0 0 0 5.7902 3.5356 0.4630 C 0 0 0 0 0 0 4.8797 4.0477 0.7818 H 0 0 0 0 0 0 6.3443 4.2086 -0.1994 H 0 0 0 0 0 0 6.3994 3.3704 1.3583 H 0 0 0 0 0 0 4.2488 1.6746 1.4967 H 0 0 0 0 0 0 5.3482 0.4158 0.9535 H 0 0 0 0 0 0 2.2791 1.4976 -0.1953 C 0 0 1 0 0 0 2.1339 1.5345 0.8976 H 0 0 0 0 0 0 -0.8441 -1.6519 -1.8624 C 0 0 0 0 0 0 -0.0715 -2.1826 -2.6462 O 0 0 0 0 0 0 -2.0965 -1.3635 -2.2636 O 0 0 0 0 0 0 -2.1306 -1.6501 -3.2001 H 0 0 0 0 0 0 4.3055 0.8369 -1.7177 C 0 0 1 0 0 0 3.5427 0.6488 -2.8816 O 0 0 0 0 0 0 3.4255 -0.3082 -3.0062 H 0 0 0 0 0 0 5.1775 0.1721 -1.7940 H 0 0 0 0 0 0 4.7833 2.2830 -1.5849 C 0 0 1 0 0 0 5.4768 2.5438 -2.3929 H 0 0 0 0 0 0 3.5852 3.2400 -1.6446 C 0 0 0 0 0 0 3.1267 3.1709 -2.6389 H 0 0 0 0 0 0 3.9308 4.2771 -1.5557 H 0 0 0 0 0 0 2.5066 2.9809 -0.5886 C 0 0 0 0 0 0 1.5833 3.4741 -0.9054 H 0 0 0 0 0 0 2.7945 3.5178 0.3240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 20 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 38 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 36 1 0 0 0 29 37 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 48 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 38 39 1 0 0 0 38 53 1 0 0 0 40 41 2 0 0 0 40 42 1 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 44 47 1 0 0 0 44 48 1 0 0 0 45 46 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 53 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M END > 134 > PTA_UDS_317.1 > 1 > 0 > 0 > 1 > 0 > 2 > 0 > -1 > 320.471 > 2.399 > 515.666 > 431.398 > 84.268 > 0.000 > 0.000 > 1007.092 > 2.000 > 3.700 > 0.0057140 > 0.0101470 > 0.9422710 > 32.866 > 9.051 > 15.443 > 7.666 > 3.846 > -3.937 > -4.073 > -0.659 > 398.461 > -0.190 > 232.730 > -2.881 > 10.476 > -1.048 > 1 > 0.376 > 3 > 96.008 > 0.000 > 0.000 > 52.930 > 3 > 0 > 0 > 16 > 0 > 16 > 16 > 23 > 0.04875 $$$$ PTA_UDS_318 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.9050 0.8796 -0.6448 C 0 0 1 0 0 0 0.7867 1.0219 -2.1789 C 0 0 0 0 0 0 1.4637 0.3637 -2.7219 H 0 0 0 0 0 0 0.9764 2.0476 -2.5056 H 0 0 0 0 0 0 -0.2144 0.7871 -2.5468 H 0 0 0 0 0 0 -0.2927 1.6549 -0.0075 C 0 0 0 0 0 0 -0.3407 2.6809 -0.3884 H 0 0 0 0 0 0 -0.1389 1.7374 1.0768 H 0 0 0 0 0 0 -1.6568 1.0077 -0.2396 C 0 0 0 0 0 0 -1.9494 1.0902 -1.2911 H 0 0 0 0 0 0 -2.4136 1.5670 0.3241 H 0 0 0 0 0 0 -1.6866 -0.4487 0.2058 C 0 0 0 0 0 0 -2.6808 -0.8641 -0.0014 H 0 0 0 0 0 0 -1.5828 -0.4676 1.2999 H 0 0 0 0 0 0 -0.5697 -1.3229 -0.4228 C 0 0 2 0 0 0 -0.6306 -2.6973 0.2868 C 0 0 0 0 0 0 0.0237 -3.4376 -0.1858 H 0 0 0 0 0 0 -1.6448 -3.1136 0.2465 H 0 0 0 0 0 0 -0.3465 -2.6159 1.3417 H 0 0 0 0 0 0 0.8091 -0.6152 -0.1624 C 0 0 1 0 0 0 0.8711 -0.5633 0.9383 H 0 0 0 0 0 0 2.0542 -1.4172 -0.5820 C 0 0 0 0 0 0 2.1841 -1.4352 -1.6673 H 0 0 0 0 0 0 1.9705 -2.4603 -0.2623 H 0 0 0 0 0 0 3.3048 -0.8428 0.0772 C 0 0 0 0 0 0 4.1651 -1.4626 -0.2055 H 0 0 0 0 0 0 3.1949 -0.9479 1.1648 H 0 0 0 0 0 0 3.5661 0.6295 -0.2666 C 0 0 2 0 0 0 4.7209 1.2565 0.6069 C 0 0 2 0 0 0 5.5234 2.1692 -0.3487 C 0 0 2 0 0 0 6.4720 1.6683 -0.5949 H 0 0 0 0 0 0 5.9042 3.5142 0.2538 C 0 0 0 0 0 0 5.0394 4.0769 0.6132 H 0 0 0 0 0 0 6.4276 4.1313 -0.4838 H 0 0 0 0 0 0 6.5756 3.3698 1.1072 H 0 0 0 0 0 0 4.3302 1.8088 1.4686 H 0 0 0 0 0 0 5.6243 0.2751 1.1108 O 0 0 0 0 0 0 5.1826 -0.1808 1.8469 H 0 0 0 0 0 0 2.2659 1.5014 -0.0907 C 0 0 1 0 0 0 2.1038 1.5318 0.9996 H 0 0 0 0 0 0 -0.8172 -1.6412 -1.8993 C 0 0 0 0 0 0 -0.0035 -2.1017 -2.6853 O 0 0 0 0 0 0 -2.0855 -1.4393 -2.3069 O 0 0 0 0 0 0 -2.0886 -1.7144 -3.2475 H 0 0 0 0 0 0 4.1509 0.7888 -1.6820 C 0 0 0 0 0 0 4.9726 0.0797 -1.8503 H 0 0 0 0 0 0 3.4422 0.6430 -2.4940 H 0 0 0 0 0 0 4.6893 2.2158 -1.6375 C 0 0 1 0 0 0 5.3279 2.4222 -2.5037 H 0 0 0 0 0 0 3.5130 3.1965 -1.6316 C 0 0 0 0 0 0 2.9841 3.1043 -2.5879 H 0 0 0 0 0 0 3.8814 4.2287 -1.5977 H 0 0 0 0 0 0 2.5157 2.9803 -0.4890 C 0 0 0 0 0 0 1.5886 3.5103 -0.7240 H 0 0 0 0 0 0 2.9010 3.4979 0.3983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 20 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 39 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 36 1 0 0 0 29 37 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 48 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 37 38 1 0 0 0 39 40 1 0 0 0 39 53 1 0 0 0 41 42 2 0 0 0 41 43 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 53 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M END > 135 > PTA_UDS_318.1 > 2 > 0 > 0 > 1 > 0 > 2 > 0 > -1 > 320.471 > 3.595 > 518.244 > 418.878 > 99.366 > 0.000 > 0.000 > 1011.616 > 2.000 > 3.700 > 0.0127790 > 0.0100970 > 0.9403900 > 33.047 > 9.185 > 15.675 > 7.775 > 3.769 > -3.981 > -4.073 > -0.689 > 286.559 > -0.306 > 162.967 > -3.159 > 10.637 > -1.011 > 1 > 0.387 > 3 > 92.994 > 0.000 > 0.000 > 58.329 > 3 > 0 > 0 > 16 > 0 > 16 > 16 > 23 > 0.023223 $$$$ RWA_0001_1 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.3144 0.9319 -0.1330 C 0 0 0 0 0 0 0.1333 1.7014 -0.0920 C 0 0 0 0 0 0 0.1893 2.7641 0.1154 H 0 0 0 0 0 0 -1.0885 1.0635 -0.3225 C 0 0 0 0 0 0 -2.2633 1.7615 -0.2934 O 0 0 0 0 0 0 -2.0689 2.6936 -0.1020 H 0 0 0 0 0 0 -1.1602 -0.2989 -0.5901 C 0 0 0 0 0 0 -2.1283 -0.7613 -0.7653 H 0 0 0 0 0 0 -0.0015 -1.0789 -0.6385 C 0 0 0 0 0 0 -0.0544 -2.1416 -0.8499 H 0 0 0 0 0 0 1.2212 -0.4367 -0.4062 C 0 0 0 0 0 0 2.5027 -0.9473 -0.3989 N 0 0 0 0 0 0 2.7328 -1.9147 -0.5789 H 0 0 0 0 0 0 3.3991 0.0464 -0.1132 C 0 0 0 0 0 0 2.6939 1.2198 0.0434 C 0 0 0 0 0 0 4.8865 -0.1180 -0.0232 C 0 0 1 0 0 0 5.2061 -0.5234 -0.9937 H 0 0 0 0 0 0 5.5699 1.1940 0.1402 N 0 0 0 0 0 0 4.7966 2.1944 0.9168 C 0 0 0 0 0 0 5.3527 3.1396 0.9545 H 0 0 0 0 0 0 4.6780 1.8492 1.9534 H 0 0 0 0 0 0 3.4019 2.4930 0.3262 C 0 0 0 0 0 0 3.5080 3.0608 -0.6060 H 0 0 0 0 0 0 2.8295 3.1075 1.0297 H 0 0 0 0 0 0 5.2972 -1.1160 1.0698 C 0 0 0 0 0 0 4.7008 -2.0315 0.9994 H 0 0 0 0 0 0 5.0585 -0.6923 2.0558 H 0 0 0 0 0 0 6.8105 -1.4355 1.0190 C 0 0 1 0 0 0 7.0997 -2.7571 0.2740 C 0 0 0 0 0 0 6.6781 -4.0012 1.0549 C 0 0 0 0 0 0 7.0241 -5.1522 0.2690 O 0 0 0 0 0 0 5.5990 -4.0091 1.2364 H 0 0 0 0 0 0 7.2111 -4.0408 2.0121 H 0 0 0 0 0 0 6.7410 -6.3469 0.8584 C 0 0 0 0 0 0 7.1399 -7.4692 -0.0497 C 0 0 0 0 0 0 6.9129 -8.4241 0.4331 H 0 0 0 0 0 0 8.2144 -7.4248 -0.2445 H 0 0 0 0 0 0 6.5759 -7.4087 -0.9839 H 0 0 0 0 0 0 8.1723 -2.8471 0.0605 H 0 0 0 0 0 0 6.6080 -2.7563 -0.7075 H 0 0 0 0 0 0 7.1444 -1.5649 2.0586 H 0 0 0 0 0 0 7.6079 -0.2667 0.3716 C 0 0 2 0 0 0 7.6013 -0.3905 -0.7213 H 0 0 0 0 0 0 9.0450 -0.2599 0.8478 C 0 0 0 0 0 0 9.2154 -0.1510 1.9175 H 0 0 0 0 0 0 10.1053 -0.3727 0.0379 C 0 0 0 0 0 0 11.1139 -0.3582 0.4391 H 0 0 0 0 0 0 9.9935 -0.4812 -1.0362 H 0 0 0 0 0 0 6.9320 1.0786 0.6956 C 0 0 0 0 0 0 7.5328 1.9052 0.2954 H 0 0 0 0 0 0 6.9162 1.2014 1.7884 H 0 0 0 0 0 0 6.2360 -6.4967 1.9619 O 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 29 30 1 0 0 0 29 39 1 0 0 0 29 40 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 31 34 1 0 0 0 34 35 1 0 0 0 34 52 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 49 1 0 0 0 44 45 1 0 0 0 44 46 2 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M END > 136 > RWA_0001_1.1 > 0 > 1 > 0 > 0 > 0 > 5 > 1 > 0 > 354.448 > 4.367 > 684.633 > 372.705 > 137.943 > 173.985 > 0.000 > 1195.000 > 2.000 > 4.750 > 0.0159570 > 0.0098120 > 0.7954610 > 40.121 > 12.002 > 18.705 > 9.994 > 3.336 > -4.848 > -3.967 > -6.398 > 121.530 > -0.793 > 56.090 > -5.031 > 8.102 > 0.044 > 4 > 0.660 > 3 > 83.787 > 0.000 > 0.000 > 79.686 > 5 > 0 > 0 > 17 > 0 > 17 > 7 > 26 > 4.7e-05 $$$$ SA 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.5567 0.8557 0.7290 C 0 0 2 0 0 0 1.0243 1.5823 1.9844 C 0 0 0 0 0 0 0.9978 2.6683 1.8332 H 0 0 0 0 0 0 1.6648 1.3860 2.8520 H 0 0 0 0 0 0 0.0089 1.2650 2.2476 H 0 0 0 0 0 0 0.5974 1.1576 -0.4115 C 0 0 0 0 0 0 0.7348 2.0895 -0.9574 H 0 0 0 0 0 0 -0.4297 0.3709 -0.7522 C 0 0 0 0 0 0 -1.1090 0.6383 -1.5539 H 0 0 0 0 0 0 -0.7543 -0.8644 -0.0108 C 0 0 0 0 0 0 0.2325 -1.3066 1.0139 C 0 0 0 0 0 0 1.6144 -0.6963 0.9753 C 0 0 1 0 0 0 2.0938 -0.8487 1.9542 H 0 0 0 0 0 0 -1.7934 -1.4688 -0.2479 O 0 0 0 0 0 0 -0.1551 -2.2177 1.9168 C 0 0 0 0 0 0 0.5214 -2.5768 2.6855 H 0 0 0 0 0 0 -1.1579 -2.6357 1.9108 H 0 0 0 0 0 0 2.4773 -1.4656 -0.0607 C 0 0 0 0 0 0 1.9941 -1.5059 -1.0457 H 0 0 0 0 0 0 2.6027 -2.5123 0.2453 H 0 0 0 0 0 0 3.8398 -0.8070 -0.1772 C 0 0 2 0 0 0 4.3380 -0.8623 0.8033 H 0 0 0 0 0 0 3.6761 0.6158 -0.6596 C 0 0 1 0 0 0 3.0920 0.6458 -1.5908 H 0 0 0 0 0 0 2.9730 1.4340 0.4141 C 0 0 0 0 0 0 2.8985 2.4822 0.0959 H 0 0 0 0 0 0 3.5803 1.4362 1.3299 H 0 0 0 0 0 0 4.7146 -1.4062 -1.1291 O 0 0 0 0 0 0 5.6314 -0.4458 -1.4855 C 0 0 0 0 0 0 5.0923 0.8607 -1.0389 C 0 0 0 0 0 0 6.6775 -0.6381 -2.0823 O 0 0 0 0 0 0 5.8190 1.9761 -0.9856 C 0 0 0 0 0 0 5.3942 2.9130 -0.6415 H 0 0 0 0 0 0 6.8610 1.9827 -1.2931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 12 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 30 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 2 0 0 0 30 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 M END > 137 > SA.1 > 1 > 0 > 0 > 0 > 0 > 2 > 0 > 0 > 244.290 > 6.830 > 450.699 > 224.569 > 110.871 > 115.258 > 0.000 > 803.116 > 0.000 > 5.000 > 0.0580860 > 0.0000000 > 0.9271090 > 25.803 > 7.642 > 11.683 > 6.826 > 1.467 > -1.814 > -2.332 > -3.261 > 880.053 > -0.417 > 430.894 > -2.965 > 10.683 > 0.583 > 2 > -0.473 > 3 > 88.238 > 0.000 > 0.000 > 68.485 > 3 > 0 > 0 > 13 > 0 > 13 > 6 > 18 > 4.062083 $$$$ SA020_1 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.5519 1.5037 1.4028 C 0 0 0 0 0 0 -0.1536 0.1592 1.5481 O 0 0 0 0 0 0 -0.7838 1.8512 0.1346 C 0 0 0 0 0 0 -1.0544 2.8316 -0.2256 H 0 0 0 0 0 0 2.3845 1.6070 0.1178 C 0 0 0 0 0 0 -0.3711 0.7026 -0.7247 C 0 0 0 0 0 0 0.1562 1.0055 -1.6315 H 0 0 0 0 0 0 -1.2633 0.1361 -1.0161 H 0 0 0 0 0 0 0.5247 -0.0770 0.2701 C 0 0 2 0 0 0 0.5411 -1.5715 -0.0239 C 0 0 0 0 0 0 1.9394 0.4312 0.5822 C 0 0 0 0 0 0 -0.4771 -1.9762 -0.0500 H 0 0 0 0 0 0 1.0675 -2.1257 0.7621 H 0 0 0 0 0 0 1.0256 -1.7840 -0.9825 H 0 0 0 0 0 0 2.1894 0.1625 1.6106 H 0 0 0 0 0 0 2.4188 1.9363 -1.2236 O 0 0 0 0 0 0 2.9645 3.1929 -1.2443 C 0 0 0 0 0 0 3.0455 3.7480 0.1202 C 0 0 0 0 0 0 3.3466 5.1806 0.3351 C 0 0 0 0 0 0 2.8986 5.5455 1.2647 H 0 0 0 0 0 0 2.9441 5.7844 -0.4872 H 0 0 0 0 0 0 4.7707 5.3271 0.3790 O 0 0 0 0 0 0 2.6058 2.7748 0.9281 C 0 0 0 0 0 0 2.1766 2.8699 2.3822 C 0 0 1 0 0 0 3.0778 3.7963 3.0400 O 0 0 0 0 0 0 2.2830 1.8963 2.8678 H 0 0 0 0 0 0 0.7229 3.4189 2.5443 C 0 0 0 0 0 0 0.6749 4.0263 3.4589 H 0 0 0 0 0 0 -0.4641 2.4059 2.6020 C 0 0 2 0 0 0 -0.4447 1.6256 3.9222 C 0 0 0 0 0 0 -1.3231 0.9755 4.0044 H 0 0 0 0 0 0 -0.4622 2.3113 4.7764 H 0 0 0 0 0 0 0.4472 0.9977 4.0168 H 0 0 0 0 0 0 -1.3853 3.0057 2.6177 H 0 0 0 0 0 0 0.5220 4.1368 1.7362 H 0 0 0 0 0 0 3.2731 3.8009 -2.2581 O 0 0 0 0 0 0 5.1952 6.5872 0.6624 C 0 0 0 0 0 0 6.6921 6.6329 0.6733 C 0 0 0 0 0 0 7.0220 7.6565 0.8721 H 0 0 0 0 0 0 7.0800 6.3268 -0.3015 H 0 0 0 0 0 0 7.0763 5.9820 1.4627 H 0 0 0 0 0 0 4.4720 7.5468 0.8889 O 0 0 0 0 0 0 3.2899 3.5882 4.3686 C 0 0 0 0 0 0 4.2337 4.5828 4.9364 C 0 0 0 0 0 0 4.8783 4.1967 6.2330 C 0 0 0 0 0 0 5.5832 4.9585 6.5830 H 0 0 0 0 0 0 5.4342 3.2601 6.1194 H 0 0 0 0 0 0 4.1226 4.0612 7.0139 H 0 0 0 0 0 0 2.8015 2.6852 5.0330 O 0 0 0 0 0 0 4.4654 5.7595 4.3392 C 0 0 0 0 0 0 5.1490 6.4838 4.7718 H 0 0 0 0 0 0 3.9755 6.0543 3.4177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 5 11 2 0 0 0 5 16 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 10 14 1 0 0 0 11 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 2 0 0 0 18 19 1 0 0 0 18 23 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 35 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 37 38 1 0 0 0 37 42 2 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 43 44 1 0 0 0 43 49 2 0 0 0 44 45 1 0 0 0 44 50 2 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M END > 138 > SA020_1.1 > 1 > 0 > 0 > 0 > 0 > 4 > 2 > -1 > 388.416 > 3.045 > 631.913 > 439.109 > 121.145 > 71.658 > 0.000 > 1175.633 > 0.000 > 7.250 > 0.0078890 > 0.0000000 > 0.8524890 > 39.011 > 10.513 > 16.651 > 8.810 > 2.680 > -3.745 > -4.234 > -4.261 > 703.202 > -0.789 > 338.113 > -3.116 > 9.509 > 1.727 > 5 > -0.078 > 3 > 93.593 > 0.000 > 0.000 > 112.933 > 7 > 0 > 0 > 14 > 0 > 10 > 5 > 28 > 0.053569 $$$$ SA020_2 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -0.5845 1.6940 1.2960 C 0 0 0 0 0 0 -0.3110 0.3141 1.3861 O 0 0 0 0 0 0 -0.7421 2.1201 0.0404 C 0 0 0 0 0 0 -0.9108 3.1369 -0.2785 H 0 0 0 0 0 0 2.3898 1.6013 0.1020 C 0 0 0 0 0 0 -0.4012 0.9809 -0.8622 C 0 0 0 0 0 0 0.1814 1.2784 -1.7363 H 0 0 0 0 0 0 -1.3284 0.5090 -1.2078 H 0 0 0 0 0 0 0.3896 0.0807 0.1199 C 0 0 2 0 0 0 0.2905 -1.3941 -0.2475 C 0 0 0 0 0 0 1.8292 0.4513 0.5005 C 0 0 0 0 0 0 -0.7566 -1.7081 -0.3256 H 0 0 0 0 0 0 0.7402 -2.0277 0.5261 H 0 0 0 0 0 0 0.7891 -1.6023 -1.1998 H 0 0 0 0 0 0 2.0173 0.1238 1.5252 H 0 0 0 0 0 0 2.5120 1.9789 -1.2216 O 0 0 0 0 0 0 3.1921 3.1672 -1.1630 C 0 0 0 0 0 0 3.2678 3.6571 0.2264 C 0 0 0 0 0 0 3.7132 5.0367 0.5261 C 0 0 0 0 0 0 3.1685 5.4505 1.3809 H 0 0 0 0 0 0 3.5343 5.6951 -0.3325 H 0 0 0 0 0 0 5.1139 4.9897 0.8194 O 0 0 0 0 0 0 2.6911 2.7059 0.9708 C 0 0 0 0 0 0 2.2245 2.7860 2.4134 C 0 0 1 0 0 0 3.1719 3.6249 3.1208 O 0 0 0 0 0 0 2.2442 1.7927 2.8698 H 0 0 0 0 0 0 0.8131 3.4403 2.5577 C 0 0 0 0 0 0 0.7842 4.0079 3.4981 H 0 0 0 0 0 0 -0.4530 2.5273 2.5398 C 0 0 2 0 0 0 -0.5297 1.6868 3.8205 C 0 0 0 0 0 0 -1.4597 1.1080 3.8526 H 0 0 0 0 0 0 -0.5126 2.3307 4.7066 H 0 0 0 0 0 0 0.3058 0.9840 3.9029 H 0 0 0 0 0 0 -1.3226 3.1994 2.5656 H 0 0 0 0 0 0 0.6965 4.2071 1.7786 H 0 0 0 0 0 0 3.6209 3.7789 -2.1293 O 0 0 0 0 0 0 5.6735 6.2022 1.0753 C 0 0 0 0 0 0 7.1276 6.0355 1.3920 C 0 0 0 0 0 0 7.6049 7.0186 1.4275 H 0 0 0 0 0 0 7.6155 5.4500 0.6083 H 0 0 0 0 0 0 7.2407 5.5470 2.3627 H 0 0 0 0 0 0 5.0866 7.2750 1.0652 O 0 0 0 0 0 0 3.3602 3.3452 4.4348 C 0 0 0 0 0 0 4.3807 4.2309 5.0058 C 0 0 0 0 0 0 5.1577 3.6979 5.5441 H 0 0 0 0 0 0 2.8354 2.4470 5.0734 O 0 0 0 0 0 0 4.3707 5.5735 4.9602 C 0 0 0 0 0 0 5.4759 6.3641 5.6215 C 0 0 0 0 0 0 6.2383 5.7050 6.0539 H 0 0 0 0 0 0 5.0452 6.9761 6.4241 H 0 0 0 0 0 0 6.0991 7.2009 4.6396 O 0 0 0 0 0 0 3.2802 6.4131 4.3494 C 0 0 0 0 0 0 2.3934 5.8366 4.0766 H 0 0 0 0 0 0 3.6448 6.9218 3.4527 H 0 0 0 0 0 0 2.9479 7.1747 5.0634 H 0 0 0 0 0 0 6.9714 8.1115 5.1531 C 0 0 0 0 0 0 7.5566 8.9410 4.0518 C 0 0 0 0 0 0 8.0268 9.8307 4.4803 H 0 0 0 0 0 0 6.7677 9.2720 3.3708 H 0 0 0 0 0 0 8.3080 8.3597 3.5131 H 0 0 0 0 0 0 7.2649 8.2285 6.3346 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 5 11 2 0 0 0 5 16 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 10 14 1 0 0 0 11 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 2 0 0 0 18 19 1 0 0 0 18 23 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 35 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 37 38 1 0 0 0 37 42 2 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 43 44 1 0 0 0 43 46 2 0 0 0 44 45 1 0 0 0 44 47 2 0 0 0 47 48 1 0 0 0 47 52 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 51 1 0 0 0 51 56 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 52 55 1 0 0 0 56 57 1 0 0 0 56 61 2 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 57 60 1 0 0 0 M END > 139 > SA020_2.1 > 2 > 0 > 0 > 0 > 0 > 6 > 3 > -2 > 460.480 > 0.747 > 684.999 > 453.396 > 171.436 > 60.166 > 0.000 > 1334.034 > 0.000 > 9.250 > 0.0004190 > 0.0000000 > 0.8555650 > 43.956 > 12.197 > 19.602 > 10.731 > 2.378 > -3.378 > -4.837 > -4.156 > 234.514 > -1.360 > 103.176 > -3.891 > 9.534 > 1.743 > 6 > -0.238 > 3 > 83.288 > 0.000 > 0.000 > 152.093 > 9 > 0 > 0 > 14 > 0 > 10 > 5 > 33 > 0.024792 $$$$ SA21_1 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 1.8905 0.9266 -0.7175 C 0 0 0 0 0 0 2.9470 0.4822 -1.7069 C 0 0 0 0 0 0 2.6161 0.8792 -3.0412 O 0 0 0 0 0 0 3.0703 -0.6044 -1.6636 H 0 0 0 0 0 0 3.8930 0.9728 -1.4521 H 0 0 0 0 0 0 0.5781 1.1197 -0.9773 C 0 0 0 0 0 0 -0.0502 1.5466 -0.1947 H 0 0 0 0 0 0 -0.2234 0.4900 -2.0946 C 0 0 0 0 0 0 0.4077 0.0749 -2.8836 H 0 0 0 0 0 0 -0.8631 1.2480 -2.5592 H 0 0 0 0 0 0 -1.0981 -0.6555 -1.5132 C 0 0 0 0 0 0 -1.5844 -1.2045 -2.3281 H 0 0 0 0 0 0 -1.9140 -0.2216 -0.9193 H 0 0 0 0 0 0 -0.2692 -1.5888 -0.6438 C 0 0 0 0 0 0 -0.0680 -1.3041 0.6581 C 0 0 0 0 0 0 -0.6467 -0.4780 1.0750 H 0 0 0 0 0 0 0.9937 -1.7778 1.6077 C 0 0 2 0 0 0 0.8113 -1.2953 2.5791 H 0 0 0 0 0 0 2.4515 -1.5629 1.1758 C 0 0 1 0 0 0 2.5958 -1.8617 0.1311 H 0 0 0 0 0 0 3.0688 -0.1483 1.3766 C 0 0 1 0 0 0 4.4181 -0.2059 0.8351 O 0 0 0 0 0 0 3.1310 0.0370 2.4581 H 0 0 0 0 0 0 2.3581 1.0797 0.7280 C 0 0 0 0 0 0 3.0241 1.9511 0.7594 H 0 0 0 0 0 0 1.5049 1.3302 1.3720 H 0 0 0 0 0 0 0.4243 -2.6949 -1.3379 C 0 0 0 0 0 0 0.9561 -3.4191 -0.7036 H 0 0 0 0 0 0 0.4180 -2.8168 -2.5577 O 0 0 0 0 0 0 0.8358 -3.1864 1.8055 O 0 0 0 0 0 0 2.0295 -3.7182 2.1855 C 0 0 0 0 0 0 3.0612 -2.6807 1.9873 C 0 0 0 0 0 0 4.2707 -2.8313 2.5341 C 0 0 0 0 0 0 4.5231 -3.7194 3.1093 H 0 0 0 0 0 0 5.0571 -2.0934 2.4297 H 0 0 0 0 0 0 2.2045 -4.8569 2.5846 O 0 0 0 0 0 0 5.3543 0.5853 1.4286 C 0 0 0 0 0 0 6.7044 0.2901 0.9008 C 0 0 0 0 0 0 7.8217 0.4787 1.8765 C 0 0 0 0 0 0 7.7137 -0.5227 2.8808 O 0 0 0 0 0 0 8.3590 -0.2988 3.5727 H 0 0 0 0 0 0 7.7751 1.4672 2.3459 H 0 0 0 0 0 0 8.8017 0.3774 1.3985 H 0 0 0 0 0 0 6.8881 -0.0912 -0.3714 C 0 0 0 0 0 0 7.8815 -0.3023 -0.7563 H 0 0 0 0 0 0 6.0664 -0.2133 -1.0709 H 0 0 0 0 0 0 5.1400 1.3928 2.3214 O 0 0 0 0 0 0 3.5128 0.4712 -3.9794 C 0 0 0 0 0 0 3.0512 0.8887 -5.3417 C 0 0 0 0 0 0 3.7615 0.5285 -6.0914 H 0 0 0 0 0 0 3.0044 1.9789 -5.3991 H 0 0 0 0 0 0 2.0727 0.4494 -5.5522 H 0 0 0 0 0 0 4.5499 -0.1381 -3.7566 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 48 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 32 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 37 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 36 2 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 37 38 1 0 0 0 37 47 2 0 0 0 38 39 1 0 0 0 38 44 2 0 0 0 39 40 1 0 0 0 39 42 1 0 0 0 39 43 1 0 0 0 40 41 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 48 49 1 0 0 0 48 53 2 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 M END > 140 > SA21_1.1 > 0 > 0 > 0 > 0 > 0 > 8 > 3 > -2 > 404.416 > 6.840 > 605.016 > 328.557 > 213.644 > 62.815 > 0.000 > 1182.455 > 0.000 > 9.700 > 0.0395690 > 0.0000000 > 0.8938300 > 36.631 > 11.249 > 18.034 > 10.845 > 0.880 > -1.301 > -3.073 > -3.550 > 93.308 > -1.701 > 38.102 > -4.468 > 9.903 > 0.679 > 7 > -0.884 > 2 > 67.358 > 0.000 > 0.000 > 154.557 > 8 > 0 > 1 > 13 > 0 > 5 > 6 > 29 > 0.689134 $$$$ NONAME 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 1.7200 0.3775 -0.5669 C 0 0 2 0 0 0 0.7270 1.5937 -0.6954 C 0 0 0 0 0 0 0.0317 1.8380 -2.0068 C 0 0 0 0 0 0 0.6457 1.9774 -2.8919 H 0 0 0 0 0 0 -1.2952 1.9647 -2.1415 C 0 0 0 0 0 0 -1.7380 2.1667 -3.1117 H 0 0 0 0 0 0 -1.9682 1.8626 -1.2959 H 0 0 0 0 0 0 1.2906 2.5135 -0.4803 H 0 0 0 0 0 0 -0.0171 1.5381 0.1088 H 0 0 0 0 0 0 -1.0690 -1.5597 -2.0540 C 0 0 0 0 0 0 -0.5123 -1.8211 -2.9482 H 0 0 0 0 0 0 -2.1516 -1.6353 -2.1146 H 0 0 0 0 0 0 -0.4436 -1.1581 -0.9360 C 0 0 0 0 0 0 1.0715 -1.0657 -0.8260 C 0 0 2 0 0 0 1.4610 -1.4266 -1.7885 H 0 0 0 0 0 0 1.5514 -2.1031 0.2244 C 0 0 2 0 0 0 3.0255 -1.9517 0.5020 C 0 0 1 0 0 0 3.2795 -0.6748 1.2962 C 0 0 2 0 0 0 2.2951 0.4509 0.8980 C 0 0 0 0 0 0 4.6299 -0.2684 1.0029 O 0 0 0 0 0 0 3.1775 -0.8718 2.3714 H 0 0 0 0 0 0 2.7694 1.4280 1.0568 H 0 0 0 0 0 0 1.4466 0.4060 1.5940 H 0 0 0 0 0 0 2.9182 0.6281 -1.5484 C 0 0 0 0 0 0 -1.3022 -0.8434 0.2376 C 0 0 0 0 0 0 -0.7634 -0.5360 1.1472 H 0 0 0 0 0 0 -2.5275 -0.9008 0.2337 O 0 0 0 0 0 0 1.4139 -3.4624 -0.2060 O 0 0 0 0 0 0 2.3217 -4.2193 0.4903 C 0 0 0 0 0 0 3.2825 -3.2854 1.1137 C 0 0 0 0 0 0 3.5983 -1.9523 -0.4353 H 0 0 0 0 0 0 0.9680 -2.0053 1.1519 H 0 0 0 0 0 0 4.1610 -3.6518 2.0468 C 0 0 0 0 0 0 4.2193 -4.6804 2.3926 H 0 0 0 0 0 0 4.8567 -2.9415 2.4834 H 0 0 0 0 0 0 2.3446 -5.4365 0.5504 O 0 0 0 0 0 0 5.2899 0.4125 1.9765 C 0 0 0 0 0 0 6.7001 0.6163 1.5872 C 0 0 0 0 0 0 4.8201 0.7686 3.0471 O 0 0 0 0 0 0 7.0185 0.9130 0.3188 C 0 0 0 0 0 0 7.6930 0.4973 2.6958 C 0 0 0 0 0 0 8.0505 1.0669 0.0196 H 0 0 0 0 0 0 6.2685 1.0037 -0.4622 H 0 0 0 0 0 0 7.7239 -0.8583 3.1248 O 0 0 0 0 0 0 7.4214 1.1361 3.5427 H 0 0 0 0 0 0 8.7006 0.7755 2.3692 H 0 0 0 0 0 0 8.3397 -0.9034 3.8756 H 0 0 0 0 0 0 2.5339 0.4311 -2.9157 O 0 0 0 0 0 0 3.7501 -0.0480 -1.3438 H 0 0 0 0 0 0 3.2893 1.6543 -1.4269 H 0 0 0 0 0 0 3.5401 0.6055 -3.8192 C 0 0 0 0 0 0 3.0219 0.3795 -5.2061 C 0 0 0 0 0 0 4.6963 0.9003 -3.5499 O 0 0 0 0 0 0 3.8324 0.5298 -5.9249 H 0 0 0 0 0 0 2.2253 1.0950 -5.4252 H 0 0 0 0 0 0 2.6558 -0.6458 -5.3022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 19 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 22 1 0 0 0 19 23 1 0 0 0 20 37 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 36 2 0 0 0 30 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 37 38 1 0 0 0 37 39 2 0 0 0 38 40 2 0 0 0 38 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 41 44 1 0 0 0 41 45 1 0 0 0 41 46 1 0 0 0 44 47 1 0 0 0 48 51 1 0 0 0 51 52 1 0 0 0 51 53 2 0 0 0 52 54 1 0 0 0 52 55 1 0 0 0 52 56 1 0 0 0 M END > 141 > SA21_2.1 > 0 > 0 > 0 > 0 > 0 > 11 > 3 > -2 > 418.443 > 7.202 > 660.521 > 328.740 > 224.417 > 107.365 > 0.000 > 1277.197 > 0.000 > 9.700 > 0.0406160 > 0.0000000 > 0.8618870 > 38.922 > 12.408 > 18.805 > 10.693 > 1.476 > -1.864 > -3.611 > -4.279 > 73.749 > -2.114 > 29.548 > -4.221 > 10.270 > 0.231 > 4 > -0.736 > 3 > 69.018 > 0.000 > 0.000 > 157.343 > 8 > 0 > 0 > 9 > 0 > 9 > 6 > 30 > 0.343637 $$$$ SA21_3 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 1.7168 0.6406 -0.4207 C 0 0 1 0 0 0 2.7509 0.6808 -1.6020 C 0 0 0 0 0 0 3.6556 1.8832 -1.6605 C 0 0 0 0 0 0 3.1900 2.8493 -1.8436 H 0 0 0 0 0 0 4.9887 1.8326 -1.5552 C 0 0 0 0 0 0 5.5858 2.7363 -1.6271 H 0 0 0 0 0 0 5.5125 0.8963 -1.4047 H 0 0 0 0 0 0 2.2141 0.6481 -2.5597 H 0 0 0 0 0 0 3.3582 -0.2333 -1.5775 H 0 0 0 0 0 0 0.7602 -0.5918 -0.6635 C 0 0 1 0 0 0 1.1473 -1.1330 -1.5416 H 0 0 0 0 0 0 0.8174 -1.6387 0.4818 C 0 0 1 0 0 0 2.2893 -1.9846 0.7781 C 0 0 1 0 0 0 3.0481 -0.7679 1.3585 C 0 0 2 0 0 0 2.4505 0.5887 0.9482 C 0 0 0 0 0 0 4.4182 -0.8761 0.9054 O 0 0 0 0 0 0 3.0436 -0.7996 2.4535 H 0 0 0 0 0 0 3.2197 1.3688 0.9938 H 0 0 0 0 0 0 1.7273 0.8635 1.7288 H 0 0 0 0 0 0 2.6521 -4.5539 0.9284 C 0 0 0 0 0 0 2.1291 -4.5139 -0.3262 O 0 0 0 0 0 0 2.2836 -5.7266 -1.0669 C 0 0 0 0 0 0 1.8296 -5.5822 -2.0510 H 0 0 0 0 0 0 1.7680 -6.5504 -0.5636 H 0 0 0 0 0 0 3.3445 -5.9580 -1.2041 H 0 0 0 0 0 0 2.4101 -3.2526 1.6186 C 0 0 0 0 0 0 2.7738 -2.2107 -0.1831 H 0 0 0 0 0 0 0.2704 -2.5389 0.1744 H 0 0 0 0 0 0 0.1844 -1.1205 1.6519 O 0 0 0 0 0 0 -0.0277 -1.8743 2.2311 H 0 0 0 0 0 0 2.3442 -3.3202 2.9593 C 0 0 0 0 0 0 2.4559 -4.2619 3.4922 H 0 0 0 0 0 0 2.1726 -2.4459 3.5781 H 0 0 0 0 0 0 3.2152 -5.5135 1.4372 O 0 0 0 0 0 0 5.3769 -0.3530 1.7199 C 0 0 0 0 0 0 6.7426 -0.6713 1.2321 C 0 0 0 0 0 0 5.1639 0.2915 2.7380 O 0 0 0 0 0 0 6.9608 -1.2657 0.0493 C 0 0 0 0 0 0 7.8615 -0.2596 2.1390 C 0 0 0 0 0 0 7.9692 -1.4887 -0.2871 H 0 0 0 0 0 0 6.1552 -1.5645 -0.6142 H 0 0 0 0 0 0 7.9730 -1.2121 3.1879 O 0 0 0 0 0 0 7.6889 0.7337 2.5671 H 0 0 0 0 0 0 8.8187 -0.2271 1.6070 H 0 0 0 0 0 0 8.6398 -0.8748 3.8098 H 0 0 0 0 0 0 0.8505 1.9181 -0.4255 C 0 0 0 0 0 0 1.4562 2.8241 -0.3213 H 0 0 0 0 0 0 0.1369 1.9368 0.4095 H 0 0 0 0 0 0 0.1184 2.0260 -1.6542 O 0 0 0 0 0 0 -0.7533 1.0274 -1.9646 C 0 0 0 0 0 0 -0.6391 -0.1750 -1.0954 C 0 0 0 0 0 0 -1.5536 1.1162 -2.8878 O 0 0 0 0 0 0 -1.8006 -0.7759 -0.7907 C 0 0 0 0 0 0 -1.8488 -1.6605 -0.1664 H 0 0 0 0 0 0 -2.7531 -0.3994 -1.1571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 15 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 51 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 16 35 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 34 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 31 2 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 35 36 1 0 0 0 35 37 2 0 0 0 36 38 2 0 0 0 36 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 39 42 1 0 0 0 39 43 1 0 0 0 39 44 1 0 0 0 42 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 50 52 2 0 0 0 51 53 2 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M END > 142 > SA21_3.1 > 0 > 0 > 0 > 0 > 0 > 10 > 3 > -2 > 406.432 > 3.913 > 649.019 > 363.695 > 186.355 > 98.970 > 0.000 > 1231.002 > 1.000 > 9.400 > 0.0124390 > 0.0144830 > 0.8558810 > 37.635 > 11.895 > 19.048 > 11.739 > 1.917 > -3.012 > -3.852 > -4.336 > 169.316 > -1.735 > 72.555 > -3.645 > 10.331 > 0.342 > 5 > -0.304 > 3 > 78.060 > 0.000 > 0.000 > 141.125 > 8 > 0 > 0 > 10 > 0 > 10 > 7 > 29 > 0.089387 $$$$ SA21_4 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.7394 0.6288 -0.4511 C 0 0 1 0 0 0 2.7862 0.5802 -1.6193 C 0 0 0 0 0 0 3.8075 1.6861 -1.6552 C 0 0 0 0 0 0 3.4450 2.7041 -1.7763 H 0 0 0 0 0 0 5.1308 1.4912 -1.6086 C 0 0 0 0 0 0 5.8178 2.3298 -1.6651 H 0 0 0 0 0 0 5.5565 0.4973 -1.5289 H 0 0 0 0 0 0 2.2545 0.6127 -2.5800 H 0 0 0 0 0 0 3.3027 -0.3870 -1.6059 H 0 0 0 0 0 0 0.7198 -0.5676 -0.6668 C 0 0 1 0 0 0 0.9783 -1.0869 -1.6028 H 0 0 0 0 0 0 0.8569 -1.6151 0.4543 C 0 0 2 0 0 0 0.3781 -1.2501 1.3758 H 0 0 0 0 0 0 2.3191 -1.9443 0.6678 C 0 0 1 0 0 0 2.8058 -2.1740 -0.2914 H 0 0 0 0 0 0 3.0405 -0.7896 1.3571 C 0 0 2 0 0 0 2.4384 0.5725 0.9468 C 0 0 0 0 0 0 4.4299 -0.8701 0.9793 O 0 0 0 0 0 0 2.9622 -0.8969 2.4472 H 0 0 0 0 0 0 3.1917 1.3652 1.0228 H 0 0 0 0 0 0 1.6784 0.8156 1.7034 H 0 0 0 0 0 0 5.3293 -0.2779 1.8152 C 0 0 0 0 0 0 6.7218 -0.4720 1.3399 C 0 0 0 0 0 0 5.0434 0.3605 2.8187 O 0 0 0 0 0 0 7.0168 -1.3293 0.3503 C 0 0 0 0 0 0 7.7663 0.3755 2.0009 C 0 0 0 0 0 0 8.0401 -1.4570 0.0098 H 0 0 0 0 0 0 6.2663 -1.9419 -0.1395 H 0 0 0 0 0 0 8.2680 -0.2970 3.1478 O 0 0 0 0 0 0 7.3683 1.3507 2.3007 H 0 0 0 0 0 0 8.6061 0.5618 1.3217 H 0 0 0 0 0 0 8.9415 0.2808 3.5474 H 0 0 0 0 0 0 0.9472 1.9558 -0.5148 C 0 0 0 0 0 0 1.6032 2.8314 -0.5119 H 0 0 0 0 0 0 0.2838 2.0811 0.3520 H 0 0 0 0 0 0 0.1507 2.0106 -1.7072 O 0 0 0 0 0 0 -0.8209 1.0677 -1.8562 C 0 0 0 0 0 0 -0.6938 -0.0700 -0.9075 C 0 0 0 0 0 0 -1.7002 1.1438 -2.7033 O 0 0 0 0 0 0 -1.8400 -0.5314 -0.3854 C 0 0 0 0 0 0 -1.8700 -1.3684 0.3037 H 0 0 0 0 0 0 -2.8019 -0.0950 -0.6466 H 0 0 0 0 0 0 0.2606 -2.8771 0.1293 O 0 0 0 0 0 0 0.9097 -3.8506 0.8424 C 0 0 0 0 0 0 2.1595 -3.2549 1.3582 C 0 0 0 0 0 0 0.5317 -5.0002 0.9899 O 0 0 0 0 0 0 2.9190 -3.8428 2.2823 C 0 0 0 0 0 0 3.8307 -3.3799 2.6454 H 0 0 0 0 0 0 2.6525 -4.8119 2.6956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 17 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 20 1 0 0 0 17 21 1 0 0 0 18 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 29 1 0 0 0 26 30 1 0 0 0 26 31 1 0 0 0 29 32 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 39 2 0 0 0 38 40 2 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 44 46 2 0 0 0 45 47 2 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M END > 143 > SA21_4.1 > 1 > 0 > 0 > 0 > 0 > 8 > 2 > -2 > 374.390 > 8.489 > 577.614 > 283.497 > 195.020 > 99.098 > 0.000 > 1103.166 > 0.000 > 8.700 > 0.0653230 > 0.0000000 > 0.8938980 > 33.804 > 10.679 > 16.789 > 9.914 > 1.022 > -1.305 > -3.314 > -3.721 > 140.128 > -1.546 > 59.135 > -3.997 > 10.537 > 0.487 > 4 > -0.846 > 2 > 71.346 > 0.000 > 0.000 > 130.430 > 7 > 0 > 0 > 13 > 0 > 13 > 7 > 27 > 1.868537 $$$$ SA21_5 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.7750 0.6494 -0.4385 C 0 0 1 0 0 0 2.8089 0.6989 -1.6179 C 0 0 0 0 0 0 3.8315 1.8028 -1.5715 C 0 0 0 0 0 0 3.4710 2.8281 -1.5992 H 0 0 0 0 0 0 5.1541 1.5992 -1.5555 C 0 0 0 0 0 0 5.8447 2.4363 -1.5457 H 0 0 0 0 0 0 5.5757 0.6002 -1.5652 H 0 0 0 0 0 0 2.2669 0.8107 -2.5669 H 0 0 0 0 0 0 3.3260 -0.2650 -1.6915 H 0 0 0 0 0 0 0.7735 -0.5457 -0.7254 C 0 0 1 0 0 0 1.0242 -0.9843 -1.7041 H 0 0 0 0 0 0 0.9470 -1.6791 0.3053 C 0 0 2 0 0 0 0.4534 -1.4222 1.2525 H 0 0 0 0 0 0 2.4151 -1.9807 0.4979 C 0 0 1 0 0 0 2.8885 -2.0850 -0.4909 H 0 0 0 0 0 0 3.1156 -0.8649 1.2617 C 0 0 2 0 0 0 2.4895 0.5107 0.9441 C 0 0 0 0 0 0 4.5055 -0.9082 0.8880 O 0 0 0 0 0 0 3.0359 -1.0305 2.3419 H 0 0 0 0 0 0 3.2302 1.3090 1.0678 H 0 0 0 0 0 0 1.7321 0.6900 1.7211 H 0 0 0 0 0 0 5.3934 -0.3410 1.7535 C 0 0 0 0 0 0 6.7885 -0.4732 1.2643 C 0 0 0 0 0 0 5.0963 0.2369 2.7899 O 0 0 0 0 0 0 7.1014 -1.2704 0.2309 C 0 0 0 0 0 0 7.8128 0.3702 1.9615 C 0 0 0 0 0 0 8.1259 -1.3514 -0.1203 H 0 0 0 0 0 0 6.3651 -1.8778 -0.2861 H 0 0 0 0 0 0 8.3465 -0.3452 3.0675 O 0 0 0 0 0 0 7.3881 1.3155 2.3156 H 0 0 0 0 0 0 8.6398 0.6183 1.2865 H 0 0 0 0 0 0 9.0020 0.2337 3.4944 H 0 0 0 0 0 0 0.9621 1.9650 -0.4047 C 0 0 0 0 0 0 1.6055 2.8486 -0.3572 H 0 0 0 0 0 0 0.3121 2.0245 0.4790 H 0 0 0 0 0 0 0.1435 2.0843 -1.5772 O 0 0 0 0 0 0 -0.8193 1.1398 -1.7680 C 0 0 0 0 0 0 -0.6533 -0.0606 -0.9061 C 0 0 0 0 0 0 -1.7207 1.2630 -2.5860 O 0 0 0 0 0 0 -1.7804 -0.5869 -0.4041 C 0 0 0 0 0 0 -1.7800 -1.4749 0.2187 H 0 0 0 0 0 0 -2.7557 -0.1546 -0.6175 H 0 0 0 0 0 0 0.4119 -2.9266 -0.1462 O 0 0 0 0 0 0 1.1774 -3.9475 0.3579 C 0 0 0 0 0 0 2.3920 -3.3921 1.0702 C 0 0 2 0 0 0 3.2822 -3.9404 0.7425 H 0 0 0 0 0 0 0.8952 -5.1300 0.2512 O 0 0 0 0 0 0 2.2161 -3.5228 2.5744 C 0 0 0 0 0 0 1.3536 -2.9543 2.9379 H 0 0 0 0 0 0 3.1078 -3.1758 3.1057 H 0 0 0 0 0 0 2.0532 -4.5698 2.8535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 17 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 20 1 0 0 0 17 21 1 0 0 0 18 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 29 1 0 0 0 26 30 1 0 0 0 26 31 1 0 0 0 29 32 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 39 2 0 0 0 38 40 2 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 44 47 2 0 0 0 45 46 1 0 0 0 45 48 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 51 1 0 0 0 M END > 144 > SA21_5.1 > 1 > 0 > 0 > 0 > 0 > 7 > 3 > -2 > 376.405 > 8.225 > 590.226 > 325.387 > 193.044 > 71.795 > 0.000 > 1120.465 > 0.000 > 8.700 > 0.0603790 > 0.0000000 > 0.8839180 > 34.878 > 10.593 > 17.051 > 9.966 > 1.116 > -1.707 > -3.292 > -3.753 > 146.306 > -1.506 > 61.958 > -4.152 > 10.543 > 0.468 > 4 > -0.754 > 3 > 72.235 > 0.000 > 0.000 > 129.353 > 7 > 0 > 0 > 13 > 0 > 13 > 8 > 27 > 0.520311 $$$$ SA21_6 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.7555 1.0956 -0.4316 C 0 0 1 0 0 0 2.7698 1.0396 -1.6276 C 0 0 0 0 0 0 3.8932 2.0425 -1.6066 C 0 0 0 0 0 0 3.6305 3.0974 -1.6091 H 0 0 0 0 0 0 5.1909 1.7179 -1.6434 C 0 0 0 0 0 0 5.9563 2.4874 -1.6487 H 0 0 0 0 0 0 5.5169 0.6852 -1.6837 H 0 0 0 0 0 0 2.2255 1.1987 -2.5685 H 0 0 0 0 0 0 3.1881 0.0280 -1.7003 H 0 0 0 0 0 0 0.6293 0.0265 -0.7030 C 0 0 1 0 0 0 0.8534 -0.4577 -1.6664 H 0 0 0 0 0 0 0.6343 -1.1229 0.3280 C 0 0 0 0 0 0 -0.0061 -1.9366 -0.0387 H 0 0 0 0 0 0 0.2047 -0.7884 1.2821 H 0 0 0 0 0 0 2.0586 -1.6477 0.5453 C 0 0 1 0 0 0 2.4947 -1.8421 -0.4436 H 0 0 0 0 0 0 2.9457 -0.5711 1.2121 C 0 0 2 0 0 0 2.4642 0.8633 0.9306 C 0 0 0 0 0 0 4.2924 -0.7724 0.7296 O 0 0 0 0 0 0 2.9501 -0.7042 2.3008 H 0 0 0 0 0 0 3.2903 1.5738 1.0509 H 0 0 0 0 0 0 1.7449 1.1114 1.7246 H 0 0 0 0 0 0 5.3034 -0.3606 1.5452 C 0 0 0 0 0 0 6.6322 -0.7517 1.0102 C 0 0 0 0 0 0 5.1582 0.2608 2.5894 O 0 0 0 0 0 0 6.7649 -1.4757 -0.1118 C 0 0 0 0 0 0 7.8142 -0.2632 1.7906 C 0 0 0 0 0 0 7.7464 -1.7517 -0.4860 H 0 0 0 0 0 0 5.9139 -1.8325 -0.6837 H 0 0 0 0 0 0 8.0376 -1.1373 2.8883 O 0 0 0 0 0 0 7.6574 0.7547 2.1635 H 0 0 0 0 0 0 8.7211 -0.2511 1.1760 H 0 0 0 0 0 0 8.7475 -0.7456 3.4248 H 0 0 0 0 0 0 1.0902 2.4910 -0.3732 C 0 0 0 0 0 0 1.8263 3.2979 -0.3082 H 0 0 0 0 0 0 0.4486 2.6043 0.5114 H 0 0 0 0 0 0 0.2920 2.7229 -1.5436 O 0 0 0 0 0 0 -0.7564 1.8815 -1.7648 C 0 0 0 0 0 0 -0.7321 0.6597 -0.9182 C 0 0 0 0 0 0 -1.6274 2.1086 -2.5942 O 0 0 0 0 0 0 -1.9181 0.2442 -0.4480 C 0 0 0 0 0 0 -2.0190 -0.6412 0.1697 H 0 0 0 0 0 0 -2.8396 0.7750 -0.6765 H 0 0 0 0 0 0 2.3308 -4.2257 0.5792 C 0 0 0 0 0 0 2.0386 -4.1355 -0.7331 O 0 0 0 0 0 0 2.2287 -5.0262 -1.0949 H 0 0 0 0 0 0 2.0401 -2.9654 1.3022 C 0 0 0 0 0 0 2.7516 -5.2624 1.0681 O 0 0 0 0 0 0 1.7624 -3.0975 2.6102 C 0 0 0 0 0 0 1.5163 -2.2441 3.2335 H 0 0 0 0 0 0 1.7604 -4.0672 3.1018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 18 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 21 1 0 0 0 18 22 1 0 0 0 19 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 30 1 0 0 0 27 31 1 0 0 0 27 32 1 0 0 0 30 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 40 2 0 0 0 39 41 2 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 44 45 1 0 0 0 44 47 1 0 0 0 44 48 2 0 0 0 45 46 1 0 0 0 47 49 2 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M END > 145 > SA21_6.1 > 0 > 0 > 0 > 1 > 0 > 9 > 3 > -2 > 376.405 > 3.251 > 591.346 > 280.929 > 219.319 > 91.097 > 0.000 > 1139.728 > 1.000 > 7.700 > 0.0092730 > 0.0130210 > 0.8923280 > 34.549 > 11.338 > 17.280 > 10.317 > 2.363 > -2.826 > -3.937 > -1.901 > 20.878 > -1.815 > 9.607 > -4.377 > 10.367 > 0.301 > 4 > -0.296 > 2 > 64.401 > 0.000 > 0.000 > 138.316 > 7 > 0 > 1 > 10 > 0 > 10 > 7 > 27 > 0.023595 $$$$ SA21_7 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 1.7859 1.0403 -0.4567 C 0 0 1 0 0 0 2.7669 1.0094 -1.6804 C 0 0 0 0 0 0 3.8010 2.1030 -1.7391 C 0 0 0 0 0 0 3.4450 3.1247 -1.8505 H 0 0 0 0 0 0 5.1226 1.8950 -1.7212 C 0 0 0 0 0 0 5.8169 2.7264 -1.7891 H 0 0 0 0 0 0 5.5396 0.8980 -1.6505 H 0 0 0 0 0 0 2.1867 1.0798 -2.6107 H 0 0 0 0 0 0 3.2653 0.0329 -1.7214 H 0 0 0 0 0 0 0.7058 -0.0875 -0.6723 C 0 0 1 0 0 0 0.9279 -0.5859 -1.6288 H 0 0 0 0 0 0 0.7953 -1.2099 0.3887 C 0 0 0 0 0 0 0.1697 -2.0511 0.0696 H 0 0 0 0 0 0 0.3910 -0.8591 1.3471 H 0 0 0 0 0 0 2.2486 -1.6740 0.5626 C 0 0 1 0 0 0 2.6565 -1.8813 -0.4375 H 0 0 0 0 0 0 3.0847 -0.5357 1.1871 C 0 0 2 0 0 0 2.5471 0.8710 0.8849 C 0 0 0 0 0 0 4.4325 -0.6980 0.7008 O 0 0 0 0 0 0 3.0885 -0.6569 2.2788 H 0 0 0 0 0 0 3.3523 1.6114 0.9599 H 0 0 0 0 0 0 1.8465 1.1164 1.6963 H 0 0 0 0 0 0 5.4334 -0.2738 1.5209 C 0 0 0 0 0 0 6.7657 -0.6821 1.0094 C 0 0 0 0 0 0 5.2771 0.3461 2.5642 O 0 0 0 0 0 0 6.9272 -1.2483 -0.1961 C 0 0 0 0 0 0 7.9183 -0.4057 1.9250 C 0 0 0 0 0 0 7.9113 -1.5426 -0.5487 H 0 0 0 0 0 0 6.0958 -1.4565 -0.8624 H 0 0 0 0 0 0 7.9498 -1.4115 2.9290 O 0 0 0 0 0 0 7.8317 0.5781 2.3982 H 0 0 0 0 0 0 8.8730 -0.4312 1.3883 H 0 0 0 0 0 0 8.6517 -1.1674 3.5557 H 0 0 0 0 0 0 1.0567 2.4025 -0.3998 C 0 0 0 0 0 0 1.7543 3.2448 -0.3632 H 0 0 0 0 0 0 0.4322 2.4981 0.4992 H 0 0 0 0 0 0 0.2208 2.5774 -1.5525 O 0 0 0 0 0 0 -0.7962 1.6881 -1.7273 C 0 0 0 0 0 0 -0.6898 0.4782 -0.8670 C 0 0 0 0 0 0 -1.7047 1.8698 -2.5278 O 0 0 0 0 0 0 -1.8427 0.0122 -0.3627 C 0 0 0 0 0 0 -1.8847 -0.8681 0.2689 H 0 0 0 0 0 0 -2.7944 0.4941 -0.5752 H 0 0 0 0 0 0 2.3545 -4.2404 0.5503 C 0 0 0 0 0 0 1.3937 -4.2188 -0.3899 O 0 0 0 0 0 0 1.4303 -5.1035 -0.8117 H 0 0 0 0 0 0 2.4272 -2.9817 1.3911 C 0 0 2 0 0 0 3.4550 -2.9823 1.7816 H 0 0 0 0 0 0 3.0432 -5.2365 0.7117 O 0 0 0 0 0 0 1.4788 -3.1212 2.5794 C 0 0 0 0 0 0 0.4405 -3.2533 2.2573 H 0 0 0 0 0 0 1.5307 -2.2468 3.2353 H 0 0 0 0 0 0 1.7400 -4.0020 3.1769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 18 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 21 1 0 0 0 18 22 1 0 0 0 19 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 30 1 0 0 0 27 31 1 0 0 0 27 32 1 0 0 0 30 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 40 2 0 0 0 39 41 2 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 44 45 1 0 0 0 44 47 1 0 0 0 44 49 2 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 47 50 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 53 1 0 0 0 M END > 146 > SA21_7.1 > 0 > 0 > 0 > 1 > 0 > 9 > 2 > -2 > 378.421 > 3.666 > 603.176 > 310.023 > 217.004 > 76.149 > 0.000 > 1149.926 > 1.000 > 7.700 > 0.0116880 > 0.0127660 > 0.8800380 > 34.814 > 11.270 > 17.334 > 10.228 > 2.417 > -3.025 > -3.977 > -2.029 > 21.961 > -1.847 > 10.146 > -4.387 > 10.382 > 0.310 > 4 > -0.278 > 2 > 65.108 > 0.000 > 0.000 > 136.976 > 7 > 0 > 1 > 10 > 0 > 10 > 7 > 27 > 0.014673 $$$$ SA21_8 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.0749 0.8850 0.1572 C 0 0 1 0 0 0 2.8650 1.1708 -1.1265 C 0 0 0 0 0 0 3.3366 0.3001 -1.5859 H 0 0 0 0 0 0 3.0524 2.3445 -1.7449 C 0 0 0 0 0 0 3.6453 2.3898 -2.6541 H 0 0 0 0 0 0 2.6375 3.2786 -1.3863 H 0 0 0 0 0 0 0.8787 -0.1090 -0.2205 C 0 0 1 0 0 0 1.0919 -0.5250 -1.2180 H 0 0 0 0 0 0 0.9247 -1.3462 0.7018 C 0 0 2 0 0 0 0.7688 -1.0528 1.7501 H 0 0 0 0 0 0 2.2515 -2.0514 0.4779 C 0 0 1 0 0 0 2.4039 -2.2360 -0.5972 H 0 0 0 0 0 0 3.4248 -1.2446 1.0152 C 0 0 2 0 0 0 3.0818 0.2417 1.1910 C 0 0 0 0 0 0 4.5289 -1.3592 0.1165 O 0 0 0 0 0 0 4.8004 -2.2935 0.0935 H 0 0 0 0 0 0 3.7722 -1.6286 1.9814 H 0 0 0 0 0 0 4.0092 0.8315 1.2116 H 0 0 0 0 0 0 2.6556 0.3299 2.1991 H 0 0 0 0 0 0 1.5713 2.1979 0.8348 C 0 0 0 0 0 0 0.8843 1.9240 2.0537 O 0 0 0 0 0 0 0.5504 2.7741 2.3887 H 0 0 0 0 0 0 0.8985 2.7678 0.1864 H 0 0 0 0 0 0 2.4173 2.8510 1.0818 H 0 0 0 0 0 0 -0.7537 1.2342 -1.7176 C 0 0 0 0 0 0 -1.7436 1.7025 -1.7474 H 0 0 0 0 0 0 -0.0096 2.0167 -1.8883 H 0 0 0 0 0 0 -0.6805 0.2936 -2.7787 O 0 0 0 0 0 0 -0.8757 0.7785 -3.5979 H 0 0 0 0 0 0 -0.5061 0.5308 -0.4043 C 0 0 0 0 0 0 -1.4835 0.4725 0.5191 C 0 0 0 0 0 0 -1.3460 -0.0199 1.4756 H 0 0 0 0 0 0 -2.4563 0.9224 0.3470 H 0 0 0 0 0 0 -0.0431 -2.3576 0.3913 O 0 0 0 0 0 0 0.4530 -3.5619 0.8124 C 0 0 0 0 0 0 1.9001 -3.3779 1.0584 C 0 0 0 0 0 0 -0.1793 -4.5979 0.9285 O 0 0 0 0 0 0 2.6438 -4.2757 1.7055 C 0 0 0 0 0 0 3.7022 -4.1232 1.8857 H 0 0 0 0 0 0 2.2102 -5.2026 2.0736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 7 1 0 0 0 1 14 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 25 30 1 0 0 0 28 29 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 37 2 0 0 0 36 38 2 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M END > 147 > SA21_8.1 > 0 > 0 > 0 > 0 > 0 > 8 > 0 > -2 > 280.320 > 6.747 > 494.266 > 241.164 > 176.461 > 76.641 > 0.000 > 885.879 > 3.000 > 8.100 > 0.0513810 > 0.0283850 > 0.9025130 > 24.894 > 9.127 > 17.333 > 13.238 > 0.358 > -1.673 > -2.030 > -3.475 > 210.145 > -1.363 > 91.637 > -3.734 > 9.881 > 0.126 > 5 > -0.640 > 3 > 70.609 > 0.000 > 0.000 > 100.571 > 5 > 0 > 0 > 9 > 0 > 9 > 6 > 20 > 1.100307 $$$$ SA37_1 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.3618 0.9134 0.3280 C 0 0 2 0 0 0 0.8317 1.2876 1.7356 C 0 0 0 0 0 0 1.4779 0.9073 2.5333 H 0 0 0 0 0 0 -0.1774 0.9170 1.9193 H 0 0 0 0 0 0 0.7727 2.3726 1.8760 H 0 0 0 0 0 0 0.3541 1.4035 -0.7610 C 0 0 0 0 0 0 0.8898 1.7824 -1.6416 H 0 0 0 0 0 0 -0.2229 2.2536 -0.3737 H 0 0 0 0 0 0 -0.6431 0.3546 -1.2664 C 0 0 0 0 0 0 -0.2183 -0.1582 -2.1382 H 0 0 0 0 0 0 -1.5466 0.8614 -1.6259 H 0 0 0 0 0 0 -1.0142 -0.6705 -0.2056 C 0 0 0 0 0 0 -1.7850 -1.3410 -0.6070 H 0 0 0 0 0 0 -1.4953 -0.1525 0.6317 H 0 0 0 0 0 0 0.2137 -1.4860 0.2751 C 0 0 0 0 0 0 0.3457 -2.7372 -0.6347 C 0 0 0 0 0 0 0.4867 -2.4578 -1.6846 H 0 0 0 0 0 0 -0.5530 -3.3629 -0.5805 H 0 0 0 0 0 0 1.1950 -3.3628 -0.3410 H 0 0 0 0 0 0 -0.0603 -2.0108 1.7000 C 0 0 0 0 0 0 -0.0972 -1.2088 2.4404 H 0 0 0 0 0 0 0.7041 -2.7247 2.0251 H 0 0 0 0 0 0 -1.0229 -2.5345 1.7421 H 0 0 0 0 0 0 1.5345 -0.6399 0.1457 C 0 0 2 0 0 0 1.8570 -0.7665 -0.9019 H 0 0 0 0 0 0 2.7036 -1.1703 0.9950 C 0 0 0 0 0 0 2.7849 -2.2567 0.8831 H 0 0 0 0 0 0 2.5267 -0.9733 2.0580 H 0 0 0 0 0 0 4.0258 -0.5171 0.5711 C 0 0 1 0 0 0 4.4818 -1.1306 -0.6557 O 0 0 0 0 0 0 4.7585 -0.6774 1.3730 H 0 0 0 0 0 0 3.9018 0.9614 0.2857 C 0 0 0 0 0 0 2.7350 1.6141 0.1835 C 0 0 0 0 0 0 5.1991 1.6653 0.1565 C 0 0 0 0 0 0 5.2146 3.0494 -0.3926 C 0 0 0 0 0 0 6.5934 3.5508 -0.8205 C 0 0 0 0 0 0 6.6409 4.0976 -2.2531 C 0 0 0 0 0 0 6.1585 3.4065 -2.9531 H 0 0 0 0 0 0 7.6821 4.2178 -2.5742 H 0 0 0 0 0 0 6.1646 5.0759 -2.3552 H 0 0 0 0 0 0 7.2842 2.6978 -0.8409 H 0 0 0 0 0 0 7.1798 4.5450 0.1845 C 0 0 0 0 0 0 7.1989 4.1164 1.1927 H 0 0 0 0 0 0 6.6106 5.4784 0.2274 H 0 0 0 0 0 0 8.2104 4.8000 -0.0862 H 0 0 0 0 0 0 4.0533 3.7169 -0.4563 C 0 0 0 0 0 0 3.9499 5.0317 -0.8751 O 0 0 0 0 0 0 4.8244 5.4447 -0.8924 H 0 0 0 0 0 0 2.7670 3.0865 -0.0476 C 0 0 0 0 0 0 1.7600 3.7735 0.0782 O 0 0 0 0 0 0 6.2400 1.1087 0.4847 O 0 0 0 0 0 0 5.2145 -2.2630 -0.5185 C 0 0 0 0 0 0 5.5272 -2.6057 -1.5168 H 0 0 0 0 0 0 5.4892 -2.8392 0.5211 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 52 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 33 49 1 0 0 0 34 35 1 0 0 0 34 51 2 0 0 0 35 36 1 0 0 0 35 46 2 0 0 0 36 37 1 0 0 0 36 41 1 0 0 0 36 42 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 46 47 1 0 0 0 46 49 1 0 0 0 47 48 1 0 0 0 49 50 2 0 0 0 52 53 1 0 0 0 52 54 2 0 0 0 M END > 148 > SA37_1.1 > 0 > 0 > 0 > 0 > 0 > 3 > 1 > -1 > 360.449 > 2.402 > 602.607 > 449.372 > 147.223 > 6.013 > 0.000 > 1129.049 > 1.000 > 6.750 > 0.0051090 > 0.0112010 > 0.8701730 > 37.162 > 10.072 > 17.251 > 9.663 > 2.559 > -4.332 > -4.171 > -3.661 > 397.913 > -0.914 > 182.713 > -3.924 > 10.211 > 1.617 > 3 > 0.264 > 3 > 88.460 > 0.000 > 0.000 > 111.028 > 5 > 0 > 0 > 14 > 0 > 14 > 8 > 26 > 0.002001 $$$$ SA37_2 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.3607 0.9166 0.3297 C 0 0 2 0 0 0 0.8285 1.2912 1.7364 C 0 0 0 0 0 0 1.4738 0.9117 2.5351 H 0 0 0 0 0 0 -0.1806 0.9200 1.9188 H 0 0 0 0 0 0 0.7686 2.3763 1.8762 H 0 0 0 0 0 0 0.3541 1.4056 -0.7608 C 0 0 0 0 0 0 0.8907 1.7846 -1.6409 H 0 0 0 0 0 0 -0.2241 2.2553 -0.3746 H 0 0 0 0 0 0 -0.6416 0.3557 -1.2672 C 0 0 0 0 0 0 -0.2151 -0.1571 -2.1383 H 0 0 0 0 0 0 -1.5450 0.8616 -1.6284 H 0 0 0 0 0 0 -1.0135 -0.6694 -0.2066 C 0 0 0 0 0 0 -1.7831 -1.3407 -0.6089 H 0 0 0 0 0 0 -1.4962 -0.1515 0.6298 H 0 0 0 0 0 0 0.2144 -1.4837 0.2762 C 0 0 0 0 0 0 0.3491 -2.7352 -0.6330 C 0 0 0 0 0 0 0.4912 -2.4560 -1.6828 H 0 0 0 0 0 0 -0.5489 -3.3620 -0.5797 H 0 0 0 0 0 0 1.1989 -3.3597 -0.3380 H 0 0 0 0 0 0 -0.0613 -2.0082 1.7009 C 0 0 0 0 0 0 -0.1001 -1.2059 2.4408 H 0 0 0 0 0 0 0.7033 -2.7211 2.0275 H 0 0 0 0 0 0 -1.0235 -2.5329 1.7417 H 0 0 0 0 0 0 1.5345 -0.6367 0.1483 C 0 0 2 0 0 0 1.8581 -0.7634 -0.8988 H 0 0 0 0 0 0 2.7029 -1.1657 0.9993 C 0 0 0 0 0 0 2.7842 -2.2522 0.8888 H 0 0 0 0 0 0 2.5257 -0.9672 2.0619 H 0 0 0 0 0 0 4.0247 -0.5129 0.5742 C 0 0 1 0 0 0 4.4769 -1.1246 -0.6547 O 0 0 0 0 0 0 4.7594 -0.6741 1.3739 H 0 0 0 0 0 0 3.9008 0.9656 0.2892 C 0 0 0 0 0 0 2.7338 1.6180 0.1865 C 0 0 0 0 0 0 5.1980 1.6692 0.1591 C 0 0 0 0 0 0 5.2133 3.0537 -0.3891 C 0 0 0 0 0 0 6.5919 3.5553 -0.8173 C 0 0 0 0 0 0 6.6385 4.1081 -2.2476 C 0 0 0 0 0 0 6.1530 3.4214 -2.9497 H 0 0 0 0 0 0 7.6795 4.2269 -2.5699 H 0 0 0 0 0 0 6.1647 5.0882 -2.3446 H 0 0 0 0 0 0 7.2816 2.7015 -0.8422 H 0 0 0 0 0 0 7.1806 4.5449 0.1910 C 0 0 0 0 0 0 7.2011 4.1121 1.1974 H 0 0 0 0 0 0 6.6119 5.4783 0.2387 H 0 0 0 0 0 0 8.2110 4.8004 -0.0803 H 0 0 0 0 0 0 4.0520 3.7213 -0.4522 C 0 0 0 0 0 0 3.9489 5.0367 -0.8692 O 0 0 0 0 0 0 4.8230 5.4508 -0.8811 H 0 0 0 0 0 0 2.7655 3.0904 -0.0449 C 0 0 0 0 0 0 1.7581 3.7770 0.0797 O 0 0 0 0 0 0 6.2393 1.1124 0.4857 O 0 0 0 0 0 0 5.2072 -2.2655 -0.5249 C 0 0 0 0 0 0 5.6397 -2.7462 -1.8759 C 0 0 0 0 0 0 6.2575 -3.6415 -1.7616 H 0 0 0 0 0 0 6.2360 -1.9752 -2.3706 H 0 0 0 0 0 0 4.7628 -2.9998 -2.4767 H 0 0 0 0 0 0 5.4681 -2.8340 0.5253 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 52 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 33 49 1 0 0 0 34 35 1 0 0 0 34 51 2 0 0 0 35 36 1 0 0 0 35 46 2 0 0 0 36 37 1 0 0 0 36 41 1 0 0 0 36 42 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 46 47 1 0 0 0 46 49 1 0 0 0 47 48 1 0 0 0 49 50 2 0 0 0 52 53 1 0 0 0 52 57 2 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 53 56 1 0 0 0 M END > 149 > SA37_2.1 > 0 > 0 > 0 > 0 > 0 > 3 > 1 > 0 > 374.476 > 2.790 > 631.864 > 507.077 > 118.757 > 6.029 > 0.000 > 1189.371 > 1.000 > 6.750 > 0.0065470 > 0.0106830 > 0.8591850 > 39.576 > 10.394 > 17.960 > 9.540 > 3.126 > -4.835 > -4.452 > -3.839 > 740.839 > -0.690 > 357.715 > -3.399 > 10.200 > 1.603 > 3 > 0.416 > 3 > 96.614 > 0.000 > 0.000 > 100.983 > 5 > 0 > 0 > 14 > 0 > 14 > 8 > 27 > 0.002187 $$$$ SA37_3 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 1.6719 0.5332 -0.0783 C 0 0 2 0 0 0 2.6309 0.2367 1.1072 C 0 0 0 0 0 0 3.4975 -0.3553 0.7867 H 0 0 0 0 0 0 2.1515 -0.3189 1.9156 H 0 0 0 0 0 0 3.0131 1.1610 1.5565 H 0 0 0 0 0 0 0.4493 1.3526 0.4492 C 0 0 0 0 0 0 0.6275 2.4273 0.4136 H 0 0 0 0 0 0 0.2733 1.1375 1.5104 H 0 0 0 0 0 0 -0.8485 1.1008 -0.3166 C 0 0 1 0 0 0 -0.6271 1.4513 -1.6997 O 0 0 0 0 0 0 -1.6231 1.7589 0.0983 H 0 0 0 0 0 0 -1.3088 -0.3588 -0.1971 C 0 0 0 0 0 0 -1.9314 -0.5990 -1.0686 H 0 0 0 0 0 0 -1.9721 -0.4417 0.6744 H 0 0 0 0 0 0 -0.1643 -1.4069 -0.0555 C 0 0 0 0 0 0 -0.6585 -2.7002 -0.7641 C 0 0 0 0 0 0 -0.8432 -2.5352 -1.8321 H 0 0 0 0 0 0 -1.6041 -3.0493 -0.3309 H 0 0 0 0 0 0 0.0655 -3.5171 -0.6618 H 0 0 0 0 0 0 0.0120 -1.8106 1.4263 C 0 0 0 0 0 0 0.0957 -0.9506 2.0940 H 0 0 0 0 0 0 0.8987 -2.4406 1.5622 H 0 0 0 0 0 0 -0.8518 -2.3831 1.7865 H 0 0 0 0 0 0 1.1410 -0.8217 -0.6457 C 0 0 0 0 0 0 1.7437 -1.3805 -1.7115 C 0 0 0 0 0 0 1.4054 -2.3106 -2.1537 H 0 0 0 0 0 0 2.7998 -0.7302 -2.4342 C 0 0 0 0 0 0 3.2342 -1.3090 -3.2453 H 0 0 0 0 0 0 3.1478 0.5499 -2.2235 C 0 0 0 0 0 0 2.5620 1.3137 -1.1067 C 0 0 0 0 0 0 4.1192 1.1510 -3.1280 C 0 0 0 0 0 0 4.5466 0.5126 -3.8960 H 0 0 0 0 0 0 4.4740 2.4415 -3.0503 C 0 0 0 0 0 0 5.4363 3.1589 -3.9788 C 0 0 0 0 0 0 5.5482 2.5410 -5.3786 C 0 0 0 0 0 0 4.5614 2.4336 -5.8425 H 0 0 0 0 0 0 6.0281 1.5566 -5.3551 H 0 0 0 0 0 0 6.1513 3.1825 -6.0310 H 0 0 0 0 0 0 6.8255 3.2520 -3.3409 C 0 0 0 0 0 0 6.7880 3.7615 -2.3720 H 0 0 0 0 0 0 7.5095 3.8171 -3.9835 H 0 0 0 0 0 0 7.2589 2.2581 -3.1810 H 0 0 0 0 0 0 5.0641 4.1805 -4.1336 H 0 0 0 0 0 0 3.8596 3.2514 -1.9660 C 0 0 0 0 0 0 2.9457 2.6022 -0.9843 C 0 0 0 0 0 0 2.5894 3.4107 0.0792 O 0 0 0 0 0 0 3.0088 4.2774 -0.1151 H 0 0 0 0 0 0 4.0973 4.4462 -1.8135 O 0 0 0 0 0 0 -1.7120 1.8406 -2.4155 C 0 0 0 0 0 0 -1.3244 2.2048 -3.7891 C 0 0 0 0 0 0 -2.8621 1.9042 -2.0054 O 0 0 0 0 0 0 -0.0242 2.0178 -4.2755 C 0 0 0 0 0 0 0.7495 1.5839 -3.6493 H 0 0 0 0 0 0 0.3011 2.3855 -5.5844 C 0 0 0 0 0 0 1.3155 2.2338 -5.9408 H 0 0 0 0 0 0 -0.6795 2.9371 -6.4036 C 0 0 0 0 0 0 -0.4073 3.3116 -7.6865 O 0 0 0 0 0 0 0.5284 3.1326 -7.8763 H 0 0 0 0 0 0 -1.9762 3.1242 -5.9363 C 0 0 0 0 0 0 -2.7319 3.5555 -6.5870 H 0 0 0 0 0 0 -2.3007 2.7575 -4.6288 C 0 0 0 0 0 0 -3.3176 2.9091 -4.2719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 49 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 45 2 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 33 34 1 0 0 0 33 44 1 0 0 0 34 35 1 0 0 0 34 39 1 0 0 0 34 43 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 44 45 1 0 0 0 44 48 2 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 2 0 0 0 50 61 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 54 55 1 0 0 0 54 56 2 0 0 0 56 57 1 0 0 0 56 59 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 59 61 2 0 0 0 61 62 1 0 0 0 M END > 150 > SA37_3.1 > 0 > 0 > 0 > 0 > 0 > 5 > 1 > -2 > 434.531 > 5.989 > 706.421 > 364.083 > 153.190 > 189.148 > 0.000 > 1362.205 > 2.000 > 5.500 > 0.0263330 > 0.0110110 > 0.8412590 > 46.957 > 13.689 > 21.999 > 10.992 > 4.554 > -6.208 > -6.652 > -5.003 > 349.303 > -1.181 > 158.711 > -3.196 > 8.602 > 1.455 > 3 > 0.997 > 1 > 100.000 > 0.000 > 0.000 > 96.237 > 5 > 0 > 1 > 20 > 0 > 20 > 5 > 32 > 0.000171 $$$$ SA37_4 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.6614 0.5656 -0.0799 C 0 0 2 0 0 0 2.6180 0.1487 1.0708 C 0 0 0 0 0 0 3.4408 -0.4762 0.7009 H 0 0 0 0 0 0 2.1211 -0.4185 1.8591 H 0 0 0 0 0 0 3.0646 1.0191 1.5650 H 0 0 0 0 0 0 0.4948 1.4349 0.4948 C 0 0 0 0 0 0 0.7300 2.5005 0.4698 H 0 0 0 0 0 0 0.3321 1.2039 1.5550 H 0 0 0 0 0 0 -0.8312 1.2647 -0.2499 C 0 0 1 0 0 0 -0.6136 1.6123 -1.6346 O 0 0 0 0 0 0 -1.5625 1.9634 0.1768 H 0 0 0 0 0 0 -1.3618 -0.1716 -0.1209 C 0 0 0 0 0 0 -2.0655 -0.3609 -0.9411 H 0 0 0 0 0 0 -1.9564 -0.2373 0.8002 H 0 0 0 0 0 0 -0.2667 -1.2814 -0.0951 C 0 0 0 0 0 0 -0.8521 -2.5042 -0.8570 C 0 0 0 0 0 0 -1.0765 -2.2639 -1.9030 H 0 0 0 0 0 0 -1.7929 -2.8382 -0.4021 H 0 0 0 0 0 0 -0.1631 -3.3568 -0.8390 H 0 0 0 0 0 0 -0.0562 -1.7801 1.3525 C 0 0 0 0 0 0 0.0787 -0.9618 2.0638 H 0 0 0 0 0 0 0.8102 -2.4479 1.4205 H 0 0 0 0 0 0 -0.9283 -2.3418 1.7097 H 0 0 0 0 0 0 1.0419 -0.7232 -0.7071 C 0 0 0 0 0 0 1.5601 -1.2314 -1.8407 C 0 0 0 0 0 0 1.1527 -2.1104 -2.3267 H 0 0 0 0 0 0 2.5978 -0.5736 -2.5831 C 0 0 0 0 0 0 2.9391 -1.0998 -3.4708 H 0 0 0 0 0 0 3.0366 0.6618 -2.2917 C 0 0 0 0 0 0 2.5759 1.3549 -1.0771 C 0 0 0 0 0 0 3.9748 1.2893 -3.2134 C 0 0 0 0 0 0 4.2791 0.7137 -4.0830 H 0 0 0 0 0 0 4.4474 2.5303 -3.0284 C 0 0 0 0 0 0 5.3851 3.2738 -3.9613 C 0 0 0 0 0 0 5.3098 2.8256 -5.4266 C 0 0 0 0 0 0 4.2791 2.8579 -5.7967 H 0 0 0 0 0 0 5.6951 1.8096 -5.5652 H 0 0 0 0 0 0 5.9084 3.4905 -6.0594 H 0 0 0 0 0 0 6.8291 3.1718 -3.4614 C 0 0 0 0 0 0 6.9281 3.5591 -2.4416 H 0 0 0 0 0 0 7.5021 3.7533 -4.1010 H 0 0 0 0 0 0 7.1794 2.1334 -3.4616 H 0 0 0 0 0 0 5.0989 4.3341 -3.9595 H 0 0 0 0 0 0 4.0043 3.2532 -1.8074 C 0 0 0 0 0 0 3.0825 2.5850 -0.8466 C 0 0 0 0 0 0 2.8460 3.3039 0.3123 O 0 0 0 0 0 0 3.3410 4.1432 0.1886 H 0 0 0 0 0 0 4.3850 4.3872 -1.5310 O 0 0 0 0 0 0 -1.7035 1.9494 -2.3671 C 0 0 0 0 0 0 -1.3194 2.2112 -3.7635 C 0 0 0 0 0 0 -2.8582 2.0012 -1.9694 O 0 0 0 0 0 0 0.0085 2.4574 -4.1349 C 0 0 0 0 0 0 0.8016 2.4733 -3.3925 H 0 0 0 0 0 0 0.3350 2.6956 -5.4726 C 0 0 0 0 0 0 1.3713 2.8827 -5.7379 H 0 0 0 0 0 0 -0.6700 2.6902 -6.4383 C 0 0 0 0 0 0 -0.3668 2.9197 -7.7514 O 0 0 0 0 0 0 0.5855 3.0823 -7.8389 H 0 0 0 0 0 0 -1.9964 2.4524 -6.0719 C 0 0 0 0 0 0 -2.9676 2.4518 -7.0349 O 0 0 0 0 0 0 -3.8329 2.2892 -6.6264 H 0 0 0 0 0 0 -2.3270 2.2163 -4.7375 C 0 0 0 0 0 0 -3.3582 2.0305 -4.4480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 49 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 45 2 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 33 34 1 0 0 0 33 44 1 0 0 0 34 35 1 0 0 0 34 39 1 0 0 0 34 43 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 44 45 1 0 0 0 44 48 2 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 2 0 0 0 50 62 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 54 55 1 0 0 0 54 56 2 0 0 0 56 57 1 0 0 0 56 59 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 59 62 2 0 0 0 60 61 1 0 0 0 62 63 1 0 0 0 M END > 151 > SA37_4.1 > 0 > 0 > 0 > 0 > 0 > 6 > 1 > -2 > 450.530 > 4.938 > 693.051 > 359.933 > 199.007 > 134.110 > 0.000 > 1357.691 > 3.000 > 6.250 > 0.0179570 > 0.0156200 > 0.8555930 > 45.609 > 13.799 > 23.432 > 12.879 > 3.682 > -5.458 > -6.588 > -4.508 > 128.444 > -1.611 > 53.824 > -4.139 > 8.602 > 1.463 > 4 > 0.756 > 3 > 86.245 > 0.000 > 0.000 > 117.042 > 6 > 0 > 0 > 20 > 0 > 20 > 5 > 33 > 0.000114 $$$$ SA37_5 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.8124 0.7909 -0.3782 C 0 0 2 0 0 0 2.5805 0.6844 0.9671 C 0 0 0 0 0 0 3.5233 0.1366 0.8423 H 0 0 0 0 0 0 2.0129 0.1724 1.7463 H 0 0 0 0 0 0 2.8317 1.6686 1.3781 H 0 0 0 0 0 0 0.4562 1.5393 -0.1871 C 0 0 0 0 0 0 0.2304 2.1629 -1.0631 H 0 0 0 0 0 0 0.5449 2.2359 0.6573 H 0 0 0 0 0 0 -0.7809 0.6772 0.0682 C 0 0 0 0 0 0 -1.2971 0.4949 -0.8821 H 0 0 0 0 0 0 -1.4895 1.2365 0.6908 H 0 0 0 0 0 0 -0.4438 -0.6454 0.7325 C 0 0 0 0 0 0 -1.3769 -1.1773 0.9556 H 0 0 0 0 0 0 0.0096 -0.4483 1.7096 H 0 0 0 0 0 0 0.4829 -1.5141 -0.1562 C 0 0 2 0 0 0 -0.4259 -2.2452 -1.1860 C 0 0 0 0 0 0 -0.8223 -1.5527 -1.9373 H 0 0 0 0 0 0 -1.2828 -2.7244 -0.7011 H 0 0 0 0 0 0 0.1104 -3.0392 -1.7172 H 0 0 0 0 0 0 1.1974 -2.5850 0.7141 C 0 0 0 0 0 0 1.9082 -2.1230 1.4082 H 0 0 0 0 0 0 1.7925 -3.2518 0.0780 H 0 0 0 0 0 0 0.2568 -3.4334 1.4027 O 0 0 0 0 0 0 1.5417 -0.6474 -0.8854 C 0 0 0 0 0 0 2.2117 -1.1340 -1.9467 C 0 0 0 0 0 0 2.0537 -2.1440 -2.3106 H 0 0 0 0 0 0 3.1751 -0.3624 -2.6784 C 0 0 0 0 0 0 3.6770 -0.8870 -3.4871 H 0 0 0 0 0 0 3.4232 0.9329 -2.4257 C 0 0 0 0 0 0 2.7381 1.6225 -1.3240 C 0 0 0 0 0 0 4.3871 1.6287 -3.2690 C 0 0 0 0 0 0 4.8985 1.0420 -4.0265 H 0 0 0 0 0 0 4.6477 2.9382 -3.1383 C 0 0 0 0 0 0 5.6111 3.7466 -3.9890 C 0 0 0 0 0 0 5.8781 3.1609 -5.3816 C 0 0 0 0 0 0 4.9413 2.9819 -5.9207 H 0 0 0 0 0 0 6.4329 2.2178 -5.3299 H 0 0 0 0 0 0 6.4747 3.8584 -5.9803 H 0 0 0 0 0 0 6.9382 3.9449 -3.2501 C 0 0 0 0 0 0 6.7892 4.4365 -2.2827 H 0 0 0 0 0 0 7.6178 4.5729 -3.8366 H 0 0 0 0 0 0 7.4396 2.9878 -3.0664 H 0 0 0 0 0 0 5.1663 4.7359 -4.1613 H 0 0 0 0 0 0 3.9082 3.6768 -2.0789 C 0 0 0 0 0 0 2.9795 2.9416 -1.1776 C 0 0 0 0 0 0 2.4104 3.7106 -0.1781 O 0 0 0 0 0 0 2.7626 4.6147 -0.3303 H 0 0 0 0 0 0 4.0414 4.8832 -1.8937 O 0 0 0 0 0 0 0.2266 -3.3470 2.7578 C 0 0 0 0 0 0 -0.6035 -4.4036 3.3546 C 0 0 0 0 0 0 -0.1960 -4.7565 4.2975 H 0 0 0 0 0 0 0.8682 -2.5669 3.4460 O 0 0 0 0 0 0 -1.7501 -4.9243 2.8905 C 0 0 0 0 0 0 -2.4299 -6.0451 3.6339 C 0 0 0 0 0 0 -1.8606 -6.3691 4.5116 H 0 0 0 0 0 0 -2.5501 -6.9140 2.9784 H 0 0 0 0 0 0 -3.4199 -5.7283 3.9782 H 0 0 0 0 0 0 -2.4813 -4.4652 1.6605 C 0 0 0 0 0 0 -2.2277 -3.4407 1.3805 H 0 0 0 0 0 0 -3.5630 -4.4712 1.8347 H 0 0 0 0 0 0 -2.2667 -5.1307 0.8188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 45 2 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 33 34 1 0 0 0 33 44 1 0 0 0 34 35 1 0 0 0 34 39 1 0 0 0 34 43 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 44 45 1 0 0 0 44 48 2 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 49 50 1 0 0 0 49 52 2 0 0 0 50 51 1 0 0 0 50 53 2 0 0 0 53 54 1 0 0 0 53 58 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 54 57 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 58 61 1 0 0 0 M END > 152 > SA37_5.1 > 0 > 0 > 0 > 0 > 0 > 5 > 1 > -1 > 396.525 > 6.934 > 687.387 > 494.684 > 105.503 > 87.201 > 0.000 > 1299.954 > 1.000 > 4.750 > 0.0369840 > 0.0069100 > 0.8380090 > 43.492 > 11.858 > 18.631 > 7.725 > 4.841 > -6.231 > -5.894 > -4.569 > 989.502 > -0.739 > 489.098 > -2.677 > 8.546 > 1.403 > 4 > 1.024 > 1 > 100.000 > 0.000 > 0.000 > 74.532 > 4 > 0 > 1 > 14 > 0 > 14 > 5 > 29 > 0.00049 $$$$ SA37_6 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 1.8316 0.7274 -0.2934 C 0 0 2 0 0 0 2.6425 0.6343 1.0277 C 0 0 0 0 0 0 3.5850 0.0929 0.8761 H 0 0 0 0 0 0 2.1030 0.1232 1.8272 H 0 0 0 0 0 0 2.8992 1.6221 1.4265 H 0 0 0 0 0 0 0.4709 1.4569 -0.0623 C 0 0 0 0 0 0 0.2131 2.0827 -0.9278 H 0 0 0 0 0 0 0.5723 2.1492 0.7842 H 0 0 0 0 0 0 -0.7464 0.5749 0.2188 C 0 0 0 0 0 0 -1.2754 0.3765 -0.7211 H 0 0 0 0 0 0 -1.4538 1.1251 0.8508 H 0 0 0 0 0 0 -0.3699 -0.7357 0.8855 C 0 0 0 0 0 0 -1.2870 -1.2837 1.1374 H 0 0 0 0 0 0 0.1044 -0.5196 1.8485 H 0 0 0 0 0 0 0.5512 -1.5955 -0.0194 C 0 0 2 0 0 0 -0.3769 -2.3637 -1.0054 C 0 0 0 0 0 0 -0.8225 -1.6912 -1.7470 H 0 0 0 0 0 0 -1.1996 -2.8618 -0.4789 H 0 0 0 0 0 0 0.1604 -3.1486 -1.5492 H 0 0 0 0 0 0 1.3140 -2.6408 0.8414 C 0 0 0 0 0 0 2.0283 -2.1614 1.5192 H 0 0 0 0 0 0 1.9064 -3.3032 0.1985 H 0 0 0 0 0 0 0.3959 -3.4929 1.5540 O 0 0 0 0 0 0 1.5659 -0.7152 -0.7905 C 0 0 0 0 0 0 2.2008 -1.1906 -1.8780 C 0 0 0 0 0 0 2.0453 -2.2031 -2.2359 H 0 0 0 0 0 0 3.1221 -0.4030 -2.6465 C 0 0 0 0 0 0 3.5979 -0.9179 -3.4770 H 0 0 0 0 0 0 3.3631 0.8947 -2.3991 C 0 0 0 0 0 0 2.7134 1.5714 -1.2686 C 0 0 0 0 0 0 4.2834 1.6066 -3.2770 C 0 0 0 0 0 0 4.7703 1.0299 -4.0579 H 0 0 0 0 0 0 4.5343 2.9183 -3.1490 C 0 0 0 0 0 0 5.4534 3.7424 -4.0330 C 0 0 0 0 0 0 5.6721 3.1665 -5.4381 C 0 0 0 0 0 0 4.7170 2.9788 -5.9408 H 0 0 0 0 0 0 6.2398 2.2299 -5.4131 H 0 0 0 0 0 0 6.2365 3.8739 -6.0562 H 0 0 0 0 0 0 6.8063 3.9537 -3.3462 C 0 0 0 0 0 0 6.6898 4.4389 -2.3712 H 0 0 0 0 0 0 7.4544 4.5927 -3.9559 H 0 0 0 0 0 0 7.3261 3.0019 -3.1875 H 0 0 0 0 0 0 4.9902 4.7269 -4.1826 H 0 0 0 0 0 0 3.8296 3.6430 -2.0565 C 0 0 0 0 0 0 2.9449 2.8923 -1.1244 C 0 0 0 0 0 0 2.4039 3.6482 -0.0994 O 0 0 0 0 0 0 2.7394 4.5574 -0.2587 H 0 0 0 0 0 0 3.9570 4.8497 -1.8697 O 0 0 0 0 0 0 0.3291 -3.3473 2.9015 C 0 0 0 0 0 0 -0.6651 -4.2689 3.4765 C 0 0 0 0 0 0 0.9759 -2.5576 3.5747 O 0 0 0 0 0 0 -0.8882 -4.2196 4.8605 C 0 0 0 0 0 0 -0.3362 -3.5168 5.4823 H 0 0 0 0 0 0 -1.8226 -5.0698 5.4576 C 0 0 0 0 0 0 -1.9802 -5.0149 6.5304 H 0 0 0 0 0 0 -2.5318 -5.9681 4.6661 C 0 0 0 0 0 0 -3.4535 -6.8178 5.2038 O 0 0 0 0 0 0 -3.4942 -6.6738 6.1638 H 0 0 0 0 0 0 -2.3212 -6.0274 3.2921 C 0 0 0 0 0 0 -2.8829 -6.7342 2.6874 H 0 0 0 0 0 0 -1.3873 -5.1780 2.6940 C 0 0 0 0 0 0 -1.2388 -5.2409 1.6189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 45 2 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 33 34 1 0 0 0 33 44 1 0 0 0 34 35 1 0 0 0 34 39 1 0 0 0 34 43 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 44 45 1 0 0 0 44 48 2 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 2 0 0 0 50 61 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 54 55 1 0 0 0 54 56 2 0 0 0 56 57 1 0 0 0 56 59 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 59 61 2 0 0 0 61 62 1 0 0 0 M END > 153 > SA37_6.1 > 0 > 0 > 0 > 0 > 0 > 6 > 1 > -2 > 434.531 > 4.996 > 728.563 > 354.383 > 154.492 > 219.688 > 0.000 > 1359.118 > 2.000 > 5.500 > 0.0183670 > 0.0106760 > 0.8144590 > 46.483 > 13.938 > 21.629 > 11.041 > 4.545 > -6.431 > -6.652 > -5.582 > 339.506 > -1.351 > 153.905 > -3.017 > 8.547 > 1.404 > 3 > 0.931 > 1 > 100.000 > 0.000 > 0.000 > 96.445 > 5 > 0 > 1 > 20 > 0 > 20 > 5 > 32 > 0.000155 $$$$ SA37_7 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.8519 0.7378 -0.2842 C 0 0 2 0 0 0 2.6750 0.6223 1.0274 C 0 0 0 0 0 0 3.6103 0.0729 0.8605 H 0 0 0 0 0 0 2.1386 0.1078 1.8269 H 0 0 0 0 0 0 2.9458 1.6031 1.4338 H 0 0 0 0 0 0 0.5030 1.4822 -0.0327 C 0 0 0 0 0 0 0.2440 2.1181 -0.8905 H 0 0 0 0 0 0 0.6222 2.1664 0.8180 H 0 0 0 0 0 0 -0.7225 0.6136 0.2548 C 0 0 0 0 0 0 -1.2652 0.4311 -0.6806 H 0 0 0 0 0 0 -1.4151 1.1673 0.9000 H 0 0 0 0 0 0 -0.3563 -0.7082 0.9052 C 0 0 0 0 0 0 -1.2776 -1.2463 1.1629 H 0 0 0 0 0 0 0.1320 -0.5065 1.8642 H 0 0 0 0 0 0 0.5426 -1.5719 -0.0177 C 0 0 2 0 0 0 -0.4066 -2.3154 -1.0026 C 0 0 0 0 0 0 -0.8488 -1.6286 -1.7330 H 0 0 0 0 0 0 -1.2317 -2.8065 -0.4733 H 0 0 0 0 0 0 0.1136 -3.1025 -1.5597 H 0 0 0 0 0 0 1.2986 -2.6386 0.8232 C 0 0 0 0 0 0 2.0205 -2.1772 1.5059 H 0 0 0 0 0 0 1.8835 -3.2943 0.1666 H 0 0 0 0 0 0 0.3801 -3.4995 1.5267 O 0 0 0 0 0 0 1.5624 -0.6972 -0.7906 C 0 0 0 0 0 0 2.1807 -1.1719 -1.8879 C 0 0 0 0 0 0 2.0078 -2.1795 -2.2518 H 0 0 0 0 0 0 3.1048 -0.3902 -2.6587 C 0 0 0 0 0 0 3.5662 -0.9044 -3.4978 H 0 0 0 0 0 0 3.3648 0.9024 -2.4034 C 0 0 0 0 0 0 2.7346 1.5782 -1.2613 C 0 0 0 0 0 0 4.2856 1.6096 -3.2845 C 0 0 0 0 0 0 4.7576 1.0330 -4.0746 H 0 0 0 0 0 0 4.5545 2.9169 -3.1485 C 0 0 0 0 0 0 5.4757 3.7363 -4.0348 C 0 0 0 0 0 0 5.6746 3.1685 -5.4461 C 0 0 0 0 0 0 4.7128 2.9965 -5.9415 H 0 0 0 0 0 0 6.2307 2.2247 -5.4333 H 0 0 0 0 0 0 6.2422 3.8735 -6.0640 H 0 0 0 0 0 0 6.8374 3.9255 -3.3589 C 0 0 0 0 0 0 6.7359 4.4048 -2.3792 H 0 0 0 0 0 0 7.4879 4.5610 -3.9698 H 0 0 0 0 0 0 7.3466 2.9662 -3.2119 H 0 0 0 0 0 0 5.0234 4.7275 -4.1726 H 0 0 0 0 0 0 3.8697 3.6416 -2.0435 C 0 0 0 0 0 0 2.9845 2.8948 -1.1087 C 0 0 0 0 0 0 2.4635 3.6492 -0.0724 O 0 0 0 0 0 0 2.8089 4.5553 -0.2278 H 0 0 0 0 0 0 4.0142 4.8451 -1.8484 O 0 0 0 0 0 0 0.3042 -3.3555 2.8741 C 0 0 0 0 0 0 -0.6721 -4.2976 3.4479 C 0 0 0 0 0 0 0.9285 -2.5496 3.5492 O 0 0 0 0 0 0 -0.9820 -4.1713 4.8102 C 0 0 0 0 0 0 -0.5121 -3.3947 5.4119 H 0 0 0 0 0 0 -1.8980 -5.0374 5.4123 C 0 0 0 0 0 0 -2.1224 -4.9183 6.4681 H 0 0 0 0 0 0 -2.5040 -6.0344 4.6511 C 0 0 0 0 0 0 -3.4016 -6.8916 5.2244 O 0 0 0 0 0 0 -3.4981 -6.6751 6.1653 H 0 0 0 0 0 0 -2.1980 -6.1668 3.2949 C 0 0 0 0 0 0 -2.8029 -7.1559 2.5681 O 0 0 0 0 0 0 -2.4843 -7.1278 1.6522 H 0 0 0 0 0 0 -1.2846 -5.3022 2.6876 C 0 0 0 0 0 0 -1.0506 -5.4132 1.6329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 45 2 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 33 34 1 0 0 0 33 44 1 0 0 0 34 35 1 0 0 0 34 39 1 0 0 0 34 43 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 44 45 1 0 0 0 44 48 2 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 2 0 0 0 50 62 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 54 55 1 0 0 0 54 56 2 0 0 0 56 57 1 0 0 0 56 59 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 59 62 2 0 0 0 60 61 1 0 0 0 62 63 1 0 0 0 M END > 154 > SA37_7.1 > 0 > 0 > 0 > 0 > 0 > 7 > 1 > -2 > 450.530 > 4.311 > 738.078 > 352.737 > 199.453 > 185.888 > 0.000 > 1379.520 > 3.000 > 6.250 > 0.0134740 > 0.0146670 > 0.8119850 > 46.335 > 14.436 > 23.501 > 13.122 > 3.840 > -6.053 > -6.588 > -5.461 > 127.201 > -1.875 > 53.261 > -3.869 > 8.573 > 1.429 > 4 > 0.735 > 3 > 87.093 > 0.000 > 0.000 > 117.153 > 6 > 0 > 1 > 20 > 0 > 20 > 5 > 33 > 5.4e-05 $$$$ SA038_20 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.4522 0.5409 -0.8156 C 0 0 0 0 0 0 0.5390 1.1335 -1.6932 C 0 0 0 0 0 0 0.5642 2.4780 -1.9571 O 0 0 0 0 0 0 1.2580 2.8683 -1.3654 H 0 0 0 0 0 0 -0.4368 0.3661 -2.3218 C 0 0 0 0 0 0 -1.1412 0.8337 -3.0042 H 0 0 0 0 0 0 -0.5120 -1.0031 -2.0600 C 0 0 0 0 0 0 -1.2776 -1.6064 -2.5423 H 0 0 0 0 0 0 0.3867 -1.5967 -1.1701 C 0 0 0 0 0 0 0.3106 -2.6610 -0.9578 H 0 0 0 0 0 0 1.3719 -0.8171 -0.5578 C 0 0 0 0 0 0 2.2895 -1.4058 0.4166 C 0 0 0 0 0 0 3.5521 -0.7073 0.7442 C 0 0 0 0 0 0 3.5834 0.6893 0.5740 C 0 0 0 0 0 0 2.4758 1.3560 -0.1426 C 0 0 0 0 0 0 2.3563 2.5737 -0.2558 O 0 0 0 0 0 0 1.9478 -2.4100 1.0343 O 0 0 0 0 0 0 4.6633 -1.4079 1.2791 C 0 0 0 0 0 0 4.7981 -2.8883 1.2113 C 0 0 0 0 0 0 5.7445 -0.6428 1.7926 C 0 0 0 0 0 0 6.9529 -1.2891 2.4259 C 0 0 0 0 0 0 6.6598 -2.1045 3.0948 H 0 0 0 0 0 0 7.5085 -0.5711 3.0394 H 0 0 0 0 0 0 7.6294 -1.6699 1.6550 H 0 0 0 0 0 0 5.7410 0.7547 1.6672 C 0 0 0 0 0 0 6.5920 1.3212 2.0392 H 0 0 0 0 0 0 4.6843 1.4106 1.0409 C 0 0 0 0 0 0 4.7535 2.7660 0.8918 O 0 0 0 0 0 0 5.5801 3.1089 1.2688 H 0 0 0 0 0 0 4.1660 -3.7529 2.1105 C 0 0 0 0 0 0 3.2035 -3.2882 2.9687 O 0 0 0 0 0 0 2.5294 -2.8930 2.3540 H 0 0 0 0 0 0 4.3864 -5.1305 2.1076 C 0 0 0 0 0 0 3.8361 -5.7216 2.8325 H 0 0 0 0 0 0 5.2466 -5.7120 1.1705 C 0 0 0 0 0 0 5.4617 -7.0594 1.0889 O 0 0 0 0 0 0 4.8620 -7.9015 2.0671 C 0 0 0 0 0 0 5.1881 -8.9269 1.8680 H 0 0 0 0 0 0 3.7703 -7.8792 1.9885 H 0 0 0 0 0 0 5.1952 -7.6368 3.0760 H 0 0 0 0 0 0 5.8851 -4.8853 0.2324 C 0 0 0 0 0 0 5.6347 -3.4898 0.2513 C 0 0 0 0 0 0 6.2099 -2.6564 -0.6901 O 0 0 0 0 0 0 6.6835 -3.2316 -1.3447 H 0 0 0 0 0 0 6.8348 -5.3868 -0.8054 C 0 0 0 0 0 0 7.4640 -6.7474 -0.7151 C 0 0 0 0 0 0 7.8346 -6.9402 0.2948 H 0 0 0 0 0 0 8.3308 -6.7799 -1.3835 H 0 0 0 0 0 0 6.7570 -7.5151 -1.0378 H 0 0 0 0 0 0 7.1172 -4.6206 -1.7318 O 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 30 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 35 2 0 0 0 35 36 1 0 0 0 35 41 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 41 42 2 0 0 0 41 45 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 45 50 2 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 49 1 0 0 0 M END > 155 > SA038_20.1 > 0 > 0 > 0 > 0 > 0 > 7 > 0 > -2 > 434.401 > 6.446 > 663.271 > 222.339 > 234.092 > 206.840 > 0.000 > 1209.338 > 1.000 > 6.750 > 0.0343590 > 0.0101770 > 0.8276360 > 39.724 > 12.787 > 19.045 > 10.884 > 2.671 > -4.728 > -6.541 > -5.307 > 59.704 > -2.137 > 23.516 > -4.433 > 9.125 > 1.632 > 6 > 0.283 > 3 > 74.373 > 0.000 > 0.000 > 149.585 > 8 > 0 > 0 > 20 > 0 > 20 > 0 > 32 > 0.0003 $$$$ SA038_21 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.4703 0.6334 -1.1729 C 0 0 0 0 0 0 0.5129 1.2750 -1.9703 C 0 0 0 0 0 0 0.4033 2.6414 -2.0061 O 0 0 0 0 0 0 1.0643 2.9929 -1.3546 H 0 0 0 0 0 0 -0.3687 0.5394 -2.7552 C 0 0 0 0 0 0 -1.1054 1.0479 -3.3709 H 0 0 0 0 0 0 -0.3012 -0.8525 -2.7397 C 0 0 0 0 0 0 -0.9872 -1.4375 -3.3475 H 0 0 0 0 0 0 0.6443 -1.4964 -1.9375 C 0 0 0 0 0 0 0.6814 -2.5842 -1.9282 H 0 0 0 0 0 0 1.5325 -0.7474 -1.1534 C 0 0 0 0 0 0 2.5079 -1.4284 -0.2898 C 0 0 0 0 0 0 3.5732 -0.6439 0.3951 C 0 0 0 0 0 0 3.5001 0.7611 0.3644 C 0 0 0 0 0 0 2.3938 1.4253 -0.3519 C 0 0 0 0 0 0 2.1812 2.6357 -0.3217 O 0 0 0 0 0 0 2.3850 -2.6398 -0.1525 O 0 0 0 0 0 0 4.6467 -1.2899 1.0701 C 0 0 0 0 0 0 4.7892 -2.7622 1.0993 C 0 0 0 0 0 0 5.6297 -0.4962 1.7180 C 0 0 0 0 0 0 6.7954 -1.1166 2.4481 C 0 0 0 0 0 0 6.4430 -1.7441 3.2726 H 0 0 0 0 0 0 7.4511 -0.3534 2.8814 H 0 0 0 0 0 0 7.4047 -1.7137 1.7623 H 0 0 0 0 0 0 5.5364 0.8990 1.6798 C 0 0 0 0 0 0 6.2981 1.4961 2.1756 H 0 0 0 0 0 0 4.4879 1.5196 1.0065 C 0 0 0 0 0 0 4.4588 2.8859 0.9783 O 0 0 0 0 0 0 5.2249 3.2520 1.4489 H 0 0 0 0 0 0 4.2343 -3.5238 2.1390 C 0 0 0 0 0 0 3.6010 -2.8554 3.1602 O 0 0 0 0 0 0 2.2855 -3.3461 3.4145 C 0 0 0 0 0 0 1.7345 -2.5621 3.9427 H 0 0 0 0 0 0 2.3228 -4.2251 4.0653 H 0 0 0 0 0 0 1.7433 -3.5732 2.4898 H 0 0 0 0 0 0 4.3740 -4.9162 2.1608 C 0 0 0 0 0 0 3.9614 -5.4549 3.0062 H 0 0 0 0 0 0 5.0410 -5.5932 1.1289 C 0 0 0 0 0 0 5.1666 -6.9544 1.0946 O 0 0 0 0 0 0 4.5083 -7.7273 2.0914 C 0 0 0 0 0 0 4.6765 -8.7831 1.8585 H 0 0 0 0 0 0 3.4274 -7.5526 2.0797 H 0 0 0 0 0 0 4.9333 -7.5343 3.0817 H 0 0 0 0 0 0 5.6080 -4.8535 0.0776 C 0 0 0 0 0 0 5.4664 -3.4456 0.0729 C 0 0 0 0 0 0 5.9902 -2.6782 -0.9504 O 0 0 0 0 0 0 6.3635 -3.3037 -1.6233 H 0 0 0 0 0 0 6.3695 -5.4594 -1.0576 C 0 0 0 0 0 0 6.7842 -6.9025 -1.0622 C 0 0 0 0 0 0 7.3170 -7.1564 -0.1426 H 0 0 0 0 0 0 7.4807 -7.0671 -1.8914 H 0 0 0 0 0 0 5.9177 -7.5484 -1.2215 H 0 0 0 0 0 0 6.6748 -4.7180 -1.9975 O 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 30 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 38 39 1 0 0 0 38 44 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 44 45 2 0 0 0 44 48 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 48 53 2 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 M END > 156 > SA038_21.1 > 0 > 0 > 0 > 0 > 0 > 7 > 0 > -2 > 448.428 > 9.518 > 689.833 > 301.301 > 192.931 > 195.601 > 0.000 > 1269.879 > 0.000 > 6.750 > 0.0713400 > 0.0000000 > 0.8221090 > 42.040 > 12.754 > 18.685 > 9.127 > 3.186 > -4.616 > -6.664 > -5.343 > 146.667 > -1.762 > 62.123 > -3.714 > 9.120 > 1.341 > 6 > 0.202 > 3 > 84.375 > 0.000 > 0.000 > 141.991 > 8 > 0 > 0 > 20 > 0 > 20 > 0 > 33 > 0.002099 $$$$ NONAME 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.4664 0.6142 -1.1669 C 0 0 0 0 0 0 0.4600 1.2478 -1.9083 C 0 0 0 0 0 0 0.3174 2.6111 -1.9133 O 0 0 0 0 0 0 1.0051 2.9720 -1.2959 H 0 0 0 0 0 0 -0.4389 0.5077 -2.6689 C 0 0 0 0 0 0 -1.2132 1.0114 -3.2407 H 0 0 0 0 0 0 -0.3389 -0.8814 -2.6877 C 0 0 0 0 0 0 -1.0367 -1.4699 -3.2783 H 0 0 0 0 0 0 0.6574 -1.5175 -1.9435 C 0 0 0 0 0 0 0.7215 -2.6041 -1.9628 H 0 0 0 0 0 0 1.5623 -0.7643 -1.1814 C 0 0 0 0 0 0 2.5983 -1.4427 -0.3881 C 0 0 0 0 0 0 3.6309 -0.6459 0.3343 C 0 0 0 0 0 0 3.5313 0.7583 0.3235 C 0 0 0 0 0 0 2.4073 1.4136 -0.3738 C 0 0 0 0 0 0 2.1882 2.6230 -0.3419 O 0 0 0 0 0 0 2.5596 -2.6671 -0.3549 O 0 0 0 0 0 0 4.7049 -1.2799 1.0213 C 0 0 0 0 0 0 4.8510 -2.7507 1.0706 C 0 0 0 0 0 0 5.6711 -0.4761 1.6824 C 0 0 0 0 0 0 6.8355 -1.0845 2.4245 C 0 0 0 0 0 0 6.4811 -1.7332 3.2317 H 0 0 0 0 0 0 7.4662 -0.3154 2.8836 H 0 0 0 0 0 0 7.4698 -1.6570 1.7405 H 0 0 0 0 0 0 5.5602 0.9178 1.6491 C 0 0 0 0 0 0 6.3097 1.5230 2.1539 H 0 0 0 0 0 0 4.5041 1.5270 0.9776 C 0 0 0 0 0 0 4.4514 2.8932 0.9661 O 0 0 0 0 0 0 5.2112 3.2663 1.4414 H 0 0 0 0 0 0 4.2467 -3.5018 2.0920 C 0 0 0 0 0 0 3.5295 -2.8448 3.0586 O 0 0 0 0 0 0 3.0619 -3.4920 3.6106 H 0 0 0 0 0 0 4.3642 -4.8912 2.1387 C 0 0 0 0 0 0 3.8950 -5.4463 2.9446 H 0 0 0 0 0 0 5.0888 -5.5600 1.1470 C 0 0 0 0 0 0 5.2105 -6.9180 1.2318 O 0 0 0 0 0 0 4.7311 -7.2552 2.0079 H 0 0 0 0 0 0 5.6961 -4.8523 0.1055 C 0 0 0 0 0 0 5.5841 -3.4453 0.0893 C 0 0 0 0 0 0 6.1927 -2.6956 -0.8983 O 0 0 0 0 0 0 6.7329 -3.3194 -1.4472 H 0 0 0 0 0 0 6.4658 -5.4946 -0.9952 C 0 0 0 0 0 0 6.3819 -6.9710 -1.2557 C 0 0 0 0 0 0 6.9738 -7.5201 -0.5198 H 0 0 0 0 0 0 6.7942 -7.1786 -2.2487 H 0 0 0 0 0 0 5.3418 -7.3061 -1.2651 H 0 0 0 0 0 0 7.1611 -4.7619 -1.7053 O 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 30 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 35 2 0 0 0 35 36 1 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 38 39 2 0 0 0 38 42 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 42 43 1 0 0 0 42 47 2 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 M END > 157 > SA038_22.1 > 0 > 0 > 0 > 0 > 0 > 7 > 0 > -2 > 420.375 > 9.770 > 636.326 > 142.173 > 272.089 > 222.065 > 0.000 > 1156.992 > 1.000 > 5.750 > 0.0825050 > 0.0090360 > 0.8376050 > 37.775 > 12.678 > 18.717 > 10.196 > 2.521 > -4.627 > -6.662 > -5.219 > 26.043 > -2.444 > 9.592 > -5.080 > 9.108 > 1.336 > 6 > 0.349 > 2 > 67.044 > 0.000 > 0.000 > 169.355 > 8 > 0 > 0 > 20 > 0 > 20 > 0 > 31 > 8.3e-05 $$$$ SA038_23 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.4650 1.0280 -0.6659 C 0 0 0 0 0 0 0.4561 1.9363 -1.0309 C 0 0 0 0 0 0 0.6348 3.2945 -0.9414 O 0 0 0 0 0 0 1.5478 3.4296 -0.5752 H 0 0 0 0 0 0 -0.7726 1.4913 -1.5038 C 0 0 0 0 0 0 -1.5410 2.2059 -1.7826 H 0 0 0 0 0 0 -1.0036 0.1253 -1.6209 C 0 0 0 0 0 0 -1.9576 -0.2348 -1.9969 H 0 0 0 0 0 0 -0.0077 -0.7834 -1.2551 C 0 0 0 0 0 0 -0.2099 -1.8479 -1.3608 H 0 0 0 0 0 0 1.2419 -0.3458 -0.7616 C 0 0 0 0 0 0 2.2989 -1.3587 -0.3445 C 0 0 2 0 0 0 2.5834 -2.0400 -1.5828 O 0 0 0 0 0 0 2.3604 -2.9836 -1.4447 H 0 0 0 0 0 0 1.7700 -2.2868 0.7797 C 0 0 0 0 0 0 3.6567 -0.7577 0.0229 C 0 0 0 0 0 0 3.8736 0.6276 0.1112 C 0 0 0 0 0 0 2.7621 1.5510 -0.1913 C 0 0 0 0 0 0 2.8475 2.7748 -0.0904 O 0 0 0 0 0 0 4.7385 -1.6311 0.2858 C 0 0 0 0 0 0 4.5869 -2.7074 0.2088 H 0 0 0 0 0 0 6.0043 -1.1516 0.6340 C 0 0 0 0 0 0 7.1203 -2.1045 0.9414 C 0 0 0 0 0 0 7.1048 -2.3686 2.0033 H 0 0 0 0 0 0 8.0921 -1.6603 0.7016 H 0 0 0 0 0 0 7.0278 -3.0199 0.3474 H 0 0 0 0 0 0 6.1953 0.2256 0.7429 C 0 0 0 0 0 0 7.1726 0.6036 1.0315 H 0 0 0 0 0 0 5.1435 1.1069 0.4745 C 0 0 0 0 0 0 5.3888 2.4495 0.5699 O 0 0 0 0 0 0 6.3116 2.6052 0.8264 H 0 0 0 0 0 0 1.5683 -3.6615 0.5957 C 0 0 0 0 0 0 1.8594 -4.2076 -0.6303 O 0 0 0 0 0 0 1.6570 -5.1617 -0.6136 H 0 0 0 0 0 0 1.0730 -4.4883 1.6113 C 0 0 0 0 0 0 0.9257 -5.5411 1.3967 H 0 0 0 0 0 0 0.7654 -3.9671 2.8735 C 0 0 0 0 0 0 0.2356 -4.7166 3.8886 O 0 0 0 0 0 0 0.0116 -6.1049 3.6704 C 0 0 0 0 0 0 -0.4017 -6.5244 4.5926 H 0 0 0 0 0 0 0.9504 -6.6270 3.4587 H 0 0 0 0 0 0 -0.7222 -6.2649 2.8738 H 0 0 0 0 0 0 0.9795 -2.6009 3.1074 C 0 0 0 0 0 0 1.4557 -1.7767 2.0548 C 0 0 0 0 0 0 1.6234 -0.4230 2.2527 O 0 0 0 0 0 0 1.2376 -0.1974 3.1389 H 0 0 0 0 0 0 0.7267 -1.9397 4.4219 C 0 0 0 0 0 0 0.6485 -2.7240 5.6998 C 0 0 0 0 0 0 1.4255 -3.4917 5.7368 H 0 0 0 0 0 0 -0.3474 -3.1570 5.8182 H 0 0 0 0 0 0 0.8313 -2.0465 6.5405 H 0 0 0 0 0 0 0.6266 -0.7092 4.4234 O 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 15 32 2 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 35 36 1 0 0 0 35 37 2 0 0 0 37 38 1 0 0 0 37 43 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 43 44 2 0 0 0 43 47 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 47 52 2 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 51 1 0 0 0 M END > 158 > SA038_23.1 > 2 > 0 > 0 > 0 > 0 > 7 > 0 > -2 > 436.417 > 15.699 > 666.342 > 247.504 > 221.207 > 197.631 > 0.000 > 1219.284 > 2.000 > 5.500 > 0.2021240 > 0.0116730 > 0.8283330 > 40.034 > 12.950 > 22.160 > 10.974 > 3.190 > -5.189 > -6.949 > -5.252 > 79.104 > -2.008 > 31.874 > -4.228 > 8.641 > 0.853 > 9 > 0.526 > 2 > 79.596 > 0.000 > 0.000 > 140.307 > 8 > 0 > 1 > 20 > 0 > 20 > 1 > 32 > 0.000167 $$$$ SA038_24 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 1.5151 1.0537 -0.6575 C 0 0 0 0 0 0 0.4756 1.9647 -0.9059 C 0 0 0 0 0 0 0.6146 3.3166 -0.7212 O 0 0 0 0 0 0 1.5341 3.4905 -0.4006 H 0 0 0 0 0 0 -0.7612 1.5232 -1.3584 C 0 0 0 0 0 0 -1.5582 2.2381 -1.5472 H 0 0 0 0 0 0 -0.9740 0.1627 -1.5683 C 0 0 0 0 0 0 -1.9490 -0.1630 -1.9226 H 0 0 0 0 0 0 0.0529 -0.7577 -1.3248 C 0 0 0 0 0 0 -0.2026 -2.0818 -1.5449 O 0 0 0 0 0 0 -1.1136 -2.2057 -1.8576 H 0 0 0 0 0 0 1.3109 -0.3322 -0.8670 C 0 0 0 0 0 0 2.4116 -1.3188 -0.6061 C 0 0 0 0 0 0 3.6491 -0.7406 -0.1403 C 0 0 0 0 0 0 3.8424 0.6404 0.0648 C 0 0 0 0 0 0 2.8105 1.6056 -0.1748 C 0 0 0 0 0 0 2.9310 2.8169 -0.0105 O 0 0 0 0 0 0 2.2948 -2.5262 -0.7678 O 0 0 0 0 0 0 4.8347 -1.3517 0.1861 C 0 0 0 0 0 0 5.1756 -2.3777 0.1927 H 0 0 0 0 0 0 5.7470 -0.4207 0.5810 O 0 0 0 0 0 0 5.1365 0.8011 0.5059 C 0 0 0 0 0 0 5.9487 1.9723 0.8920 C 0 0 0 0 0 0 6.9582 1.6759 1.1936 H 0 0 0 0 0 0 5.4847 2.4986 1.7317 H 0 0 0 0 0 0 6.0364 2.6694 0.0531 H 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 16 1 0 0 0 15 22 2 0 0 0 16 17 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > 159 > SA038_24.1 > 1 > 0 > 0 > 0 > 0 > 2 > 0 > -1 > 244.203 > 0.948 > 423.486 > 91.507 > 161.543 > 170.436 > 0.000 > 707.481 > 0.000 > 4.000 > 0.0012700 > 0.0000000 > 0.9067110 > 22.503 > 7.288 > 9.479 > 6.495 > 1.044 > -1.822 > -3.183 > -3.854 > 291.066 > -0.867 > 130.313 > -3.704 > 8.943 > 1.348 > 4 > -0.483 > 3 > 77.161 > 0.000 > 0.000 > 101.069 > 5 > 0 > 0 > 13 > 0 > 13 > 0 > 18 > 0.726393 $$$$ SA038_25 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 1.7061 1.0692 -0.6981 C 0 0 0 0 0 0 0.8255 2.0338 -1.2144 C 0 0 0 0 0 0 1.0990 3.3775 -1.1862 O 0 0 0 0 0 0 1.9777 3.5024 -0.7491 H 0 0 0 0 0 0 -0.3820 1.6567 -1.7875 C 0 0 0 0 0 0 -1.0555 2.4118 -2.1851 H 0 0 0 0 0 0 -0.7218 0.3076 -1.8536 C 0 0 0 0 0 0 -1.6686 0.0313 -2.3108 H 0 0 0 0 0 0 0.1454 -0.6643 -1.3397 C 0 0 0 0 0 0 -0.2232 -1.9756 -1.4364 O 0 0 0 0 0 0 -1.0797 -2.0539 -1.8864 H 0 0 0 0 0 0 1.3663 -0.3043 -0.7487 C 0 0 0 0 0 0 2.2879 -1.3475 -0.1869 C 0 0 0 0 0 0 3.5379 -0.8404 0.3237 C 0 0 0 0 0 0 3.8749 0.5270 0.3507 C 0 0 0 0 0 0 2.9876 1.5510 -0.1161 C 0 0 0 0 0 0 3.2089 2.7579 -0.0572 O 0 0 0 0 0 0 2.0232 -2.5417 -0.1508 O 0 0 0 0 0 0 4.6086 -1.5163 0.8553 C 0 0 0 0 0 0 4.8212 -2.5592 1.0451 H 0 0 0 0 0 0 5.5963 -0.6391 1.1882 O 0 0 0 0 0 0 5.1499 0.6136 0.8626 C 0 0 0 0 0 0 6.0811 1.7364 1.0889 C 0 0 0 0 0 0 6.4831 2.1906 -0.1958 O 0 0 0 0 0 0 6.9910 3.0066 -0.0581 H 0 0 0 0 0 0 6.9675 1.4249 1.6490 H 0 0 0 0 0 0 5.5868 2.5537 1.6225 H 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 16 1 0 0 0 15 22 2 0 0 0 16 17 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 M END > 160 > SA038_25.1 > 0 > 0 > 0 > 0 > 0 > 4 > 0 > -2 > 260.203 > 2.232 > 432.516 > 58.125 > 206.908 > 167.483 > 0.000 > 726.376 > 1.000 > 5.700 > 0.0068580 > 0.0131790 > 0.9035200 > 21.947 > 7.979 > 11.882 > 9.503 > 0.307 > -1.693 > -3.066 > -3.892 > 108.093 > -1.367 > 44.668 > -4.359 > 8.927 > 1.339 > 4 > -0.581 > 3 > 65.143 > 0.000 > 0.000 > 123.002 > 6 > 0 > 0 > 13 > 0 > 13 > 0 > 19 > 0.230751 $$$$ SA038_26 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 1.7719 1.0970 -0.7327 C 0 0 0 0 0 0 0.9120 2.1074 -1.1857 C 0 0 0 0 0 0 1.2288 3.4399 -1.1193 O 0 0 0 0 0 0 2.1270 3.5228 -0.7132 H 0 0 0 0 0 0 -0.3219 1.7893 -1.7315 C 0 0 0 0 0 0 -0.9824 2.5794 -2.0803 H 0 0 0 0 0 0 -0.7130 0.4540 -1.8319 C 0 0 0 0 0 0 -1.6885 0.2550 -2.2665 H 0 0 0 0 0 0 0.1249 -0.5816 -1.3875 C 0 0 0 0 0 0 -0.2221 -1.9033 -1.4686 O 0 0 0 0 0 0 -1.4840 -2.2481 -2.0249 C 0 0 0 0 0 0 -1.5723 -3.3386 -2.0010 H 0 0 0 0 0 0 -1.5538 -1.9323 -3.0709 H 0 0 0 0 0 0 -2.3043 -1.8355 -1.4286 H 0 0 0 0 0 0 1.3842 -0.2648 -0.8299 C 0 0 0 0 0 0 2.3051 -1.3523 -0.3444 C 0 0 0 0 0 0 3.5592 -0.8947 0.2029 C 0 0 0 0 0 0 3.9295 0.4611 0.2924 C 0 0 0 0 0 0 3.0791 1.5211 -0.1595 C 0 0 0 0 0 0 3.3587 2.7159 -0.1022 O 0 0 0 0 0 0 2.0369 -2.5452 -0.3971 O 0 0 0 0 0 0 4.6037 -1.6182 0.7241 C 0 0 0 0 0 0 4.7889 -2.6732 0.8713 H 0 0 0 0 0 0 5.5969 -0.7792 1.1294 O 0 0 0 0 0 0 5.1814 0.4966 0.8637 C 0 0 0 0 0 0 6.1113 1.5849 1.2254 C 0 0 0 0 0 0 7.0306 1.1926 1.6712 H 0 0 0 0 0 0 5.6453 2.2608 1.9490 H 0 0 0 0 0 0 6.3851 2.1640 0.3381 H 0 0 0 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 21 2 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 19 1 0 0 0 18 25 2 0 0 0 19 20 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 M END > 161 > SA038_26.1 > 0 > 0 > 0 > 0 > 0 > 2 > 0 > 0 > 258.230 > 1.100 > 457.234 > 183.730 > 119.542 > 153.962 > 0.000 > 770.715 > 0.000 > 5.000 > 0.0015700 > 0.0000000 > 0.8891100 > 24.876 > 7.380 > 10.587 > 7.164 > 1.241 > -1.996 > -3.017 > -4.061 > 728.253 > -0.565 > 351.150 > -2.988 > 8.862 > 1.308 > 4 > -0.567 > 3 > 85.442 > 0.000 > 0.000 > 87.234 > 5 > 0 > 0 > 13 > 0 > 13 > 0 > 19 > 3.058731 $$$$ SA038_27 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 1.1532 0.5925 0.1135 C 0 0 0 0 0 0 2.2033 1.3324 -0.3600 O 0 0 0 0 0 0 3.3371 0.6257 -0.8437 C 0 0 0 0 0 0 3.0764 0.0032 -1.7061 H 0 0 0 0 0 0 3.7998 0.0299 -0.0500 H 0 0 0 0 0 0 0.0507 1.3076 0.5848 C 0 0 0 0 0 0 0.0358 2.6797 0.5692 O 0 0 0 0 0 0 -0.8370 2.9130 0.9446 H 0 0 0 0 0 0 -1.0737 0.6507 1.0843 C 0 0 0 0 0 0 -2.1101 1.4328 1.5194 O 0 0 0 0 0 0 -2.8242 0.8490 1.8293 H 0 0 0 0 0 0 4.0734 1.3632 -1.1773 H 0 0 0 0 0 0 -1.1247 -0.7360 1.1293 C 0 0 0 0 0 0 -2.0015 -1.2506 1.5117 H 0 0 0 0 0 0 -0.0269 -1.4784 0.6690 C 0 0 0 0 0 0 -0.0704 -2.9894 0.6926 C 0 0 0 0 0 0 -0.7950 -3.5569 -0.4941 C 0 0 0 0 0 0 -0.3840 -3.3335 -1.4765 H 0 0 0 0 0 0 -1.8933 -4.3188 -0.4129 C 0 0 0 0 0 0 -2.3680 -4.7023 -1.3108 H 0 0 0 0 0 0 -2.3416 -4.5767 0.5411 H 0 0 0 0 0 0 -0.5286 -3.3187 1.6342 H 0 0 0 0 0 0 0.9512 -3.3894 0.7063 H 0 0 0 0 0 0 1.1030 -0.8064 0.1574 C 0 0 0 0 0 0 1.9342 -1.4053 -0.2031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 12 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 11 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 2 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 24 25 1 0 0 0 M END > 162 > SA038_27.1 > 0 > 0 > 0 > 0 > 0 > 5 > 0 > 0 > 180.203 > 3.862 > 409.737 > 204.051 > 99.893 > 105.793 > 0.000 > 659.894 > 2.000 > 2.250 > 0.0225990 > 0.0077660 > 0.8946280 > 18.055 > 6.260 > 9.631 > 6.147 > 1.761 > -1.963 > -2.237 > -3.742 > 1118.448 > -0.570 > 558.339 > -2.508 > 8.701 > -0.248 > 4 > -0.313 > 3 > 91.821 > 0.000 > 0.000 > 50.625 > 3 > 0 > 0 > 6 > 0 > 6 > 0 > 13 > 6.099159 $$$$ SA038_28 3D Structure written by MMmdl. 25 27 0 0 1 0 999 V2000 1.3407 0.7441 0.3033 C 0 0 0 0 0 0 0.1449 1.4515 0.4814 C 0 0 0 0 0 0 0.1100 2.8152 0.6195 O 0 0 0 0 0 0 1.0379 3.1524 0.5690 H 0 0 0 0 0 0 -1.0741 0.7804 0.5252 C 0 0 0 0 0 0 -1.9965 1.3387 0.6639 H 0 0 0 0 0 0 -1.1090 -0.6082 0.3910 C 0 0 0 0 0 0 -2.0622 -1.1313 0.4254 H 0 0 0 0 0 0 0.0750 -1.3281 0.2127 C 0 0 0 0 0 0 0.0277 -2.4110 0.1098 H 0 0 0 0 0 0 1.3046 -0.6586 0.1677 C 0 0 0 0 0 0 2.5449 -1.4631 -0.0240 C 0 0 0 0 0 0 3.7639 -0.6966 -0.0580 C 0 0 0 0 0 0 3.8019 0.7100 0.0779 C 0 0 0 0 0 0 2.6180 1.5036 0.2632 C 0 0 0 0 0 0 2.5992 2.7254 0.3857 O 0 0 0 0 0 0 2.5081 -2.6811 -0.1415 O 0 0 0 0 0 0 5.0631 -1.1092 -0.2159 C 0 0 0 0 0 0 5.5375 -2.0709 -0.3539 H 0 0 0 0 0 0 5.8997 -0.0343 -0.1848 O 0 0 0 0 0 0 5.1253 1.0793 -0.0048 C 0 0 0 0 0 0 5.8317 2.3740 0.0599 C 0 0 0 0 0 0 6.9129 2.2448 -0.0501 H 0 0 0 0 0 0 5.6449 2.8636 1.0206 H 0 0 0 0 0 0 5.4867 3.0377 -0.7389 H 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 15 1 0 0 0 14 21 2 0 0 0 15 16 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > 163 > SA038_28.1 > 0 > 0 > 0 > 0 > 0 > 1 > 0 > 0 > 228.204 > 2.669 > 415.091 > 91.494 > 124.898 > 198.700 > 0.000 > 689.429 > 0.000 > 4.250 > 0.0103330 > 0.0000000 > 0.9092460 > 22.692 > 7.066 > 9.704 > 6.885 > 1.091 > -1.582 > -2.727 > -3.948 > 647.882 > -0.504 > 309.457 > -3.025 > 9.371 > 1.354 > 3 > -0.560 > 3 > 83.657 > 0.000 > 0.000 > 82.481 > 4 > 0 > 0 > 13 > 0 > 13 > 0 > 17 > 4.343611 $$$$ SA038_29 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 1.3333 0.7194 0.3011 C 0 0 0 0 0 0 0.1382 1.4347 0.4803 C 0 0 0 0 0 0 0.1042 2.7989 0.6182 O 0 0 0 0 0 0 1.0325 3.1366 0.5674 H 0 0 0 0 0 0 -1.0832 0.7748 0.5259 C 0 0 0 0 0 0 -2.0017 1.3394 0.6651 H 0 0 0 0 0 0 -1.1244 -0.6112 0.3926 C 0 0 0 0 0 0 -2.0901 -1.1093 0.4311 H 0 0 0 0 0 0 0.0590 -1.3381 0.2133 C 0 0 0 0 0 0 -0.0310 -2.6957 0.0873 O 0 0 0 0 0 0 -0.9572 -2.9824 0.1429 H 0 0 0 0 0 0 1.3044 -0.6902 0.1643 C 0 0 0 0 0 0 2.5729 -1.4693 -0.0279 C 0 0 0 0 0 0 3.7767 -0.6739 -0.0585 C 0 0 0 0 0 0 3.7948 0.7288 0.0785 C 0 0 0 0 0 0 2.6006 1.4992 0.2631 C 0 0 0 0 0 0 2.5659 2.7208 0.3871 O 0 0 0 0 0 0 2.6112 -2.6861 -0.1516 O 0 0 0 0 0 0 5.0832 -1.0660 -0.2160 C 0 0 0 0 0 0 5.5709 -2.0210 -0.3547 H 0 0 0 0 0 0 5.9042 0.0203 -0.1830 O 0 0 0 0 0 0 5.1120 1.1207 -0.0023 C 0 0 0 0 0 0 5.7977 2.4267 0.0647 C 0 0 0 0 0 0 6.8806 2.3151 -0.0480 H 0 0 0 0 0 0 5.6051 2.9101 1.0274 H 0 0 0 0 0 0 5.4403 3.0871 -0.7313 H 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 16 1 0 0 0 15 22 2 0 0 0 16 17 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > 164 > SA038_29.1 > 1 > 0 > 0 > 0 > 0 > 2 > 0 > -1 > 244.203 > 0.948 > 423.488 > 91.509 > 161.541 > 170.438 > 0.000 > 707.483 > 0.000 > 4.000 > 0.0012700 > 0.0000000 > 0.9067100 > 22.503 > 7.288 > 9.479 > 6.495 > 1.044 > -1.822 > -3.183 > -3.854 > 291.073 > -0.867 > 130.317 > -3.704 > 8.944 > 1.348 > 4 > -0.483 > 3 > 77.161 > 0.000 > 0.000 > 101.068 > 5 > 0 > 0 > 13 > 0 > 13 > 0 > 18 > 0.726389 $$$$ SA038_30 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.0864 0.9804 -0.1013 C 0 0 0 0 0 0 1.0543 1.9320 -0.1574 C 0 0 0 0 0 0 1.2874 3.2502 -0.4507 O 0 0 0 0 0 0 1.2863 4.0419 0.7388 C 0 0 0 0 0 0 0.2737 4.1310 1.1461 H 0 0 0 0 0 0 1.6346 5.0446 0.4738 H 0 0 0 0 0 0 1.9655 3.6350 1.4965 H 0 0 0 0 0 0 -0.2776 1.5483 -0.0089 C 0 0 0 0 0 0 -1.0702 2.2887 -0.0918 H 0 0 0 0 0 0 -0.6025 0.2175 0.2340 C 0 0 0 0 0 0 -1.6550 -0.0256 0.3459 H 0 0 0 0 0 0 0.3973 -0.7591 0.3143 C 0 0 0 0 0 0 0.1195 -2.0797 0.5464 O 0 0 0 0 0 0 -1.2305 -2.4750 0.7506 C 0 0 0 0 0 0 -1.2376 -3.5532 0.9376 H 0 0 0 0 0 0 -1.8350 -2.2892 -0.1430 H 0 0 0 0 0 0 -1.6579 -1.9828 1.6303 H 0 0 0 0 0 0 1.7535 -0.3861 0.1409 C 0 0 0 0 0 0 2.8263 -1.4414 0.2056 C 0 0 0 0 0 0 4.1649 -0.9669 -0.0189 C 0 0 0 0 0 0 4.4879 0.3794 -0.2538 C 0 0 0 0 0 0 3.5058 1.4290 -0.2916 C 0 0 0 0 0 0 3.8258 2.5996 -0.4524 O 0 0 0 0 0 0 2.6103 -2.6249 0.4310 O 0 0 0 0 0 0 5.3466 -1.6660 -0.0476 C 0 0 0 0 0 0 5.6079 -2.7075 0.0782 H 0 0 0 0 0 0 6.3840 -0.8187 -0.2892 O 0 0 0 0 0 0 5.8557 0.4361 -0.4145 C 0 0 0 0 0 0 6.8099 1.5315 -0.6803 C 0 0 0 0 0 0 7.8344 1.1560 -0.7655 H 0 0 0 0 0 0 6.7843 2.2655 0.1310 H 0 0 0 0 0 0 6.5572 2.0403 -1.6156 H 0 0 0 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 24 2 0 0 0 20 21 1 0 0 0 20 25 2 0 0 0 21 22 1 0 0 0 21 28 2 0 0 0 22 23 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 M END > 165 > SA038_30.1 > 0 > 0 > 0 > 0 > 0 > 2 > 0 > 0 > 272.257 > 2.165 > 476.401 > 264.943 > 70.407 > 141.051 > 0.000 > 820.771 > 0.000 > 6.000 > 0.0057090 > 0.0000000 > 0.8898980 > 26.756 > 7.445 > 11.590 > 7.773 > 1.406 > -1.778 > -2.851 > -3.986 > 2129.251 > -0.150 > 1119.758 > -2.128 > 9.261 > 1.102 > 4 > -0.689 > 3 > 94.745 > 0.000 > 0.000 > 74.448 > 5 > 0 > 0 > 13 > 0 > 13 > 0 > 20 > 33.803642 $$$$ SA038_31 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 1.5544 0.7668 0.5027 C 0 0 0 0 0 0 0.4432 1.5010 0.9484 C 0 0 0 0 0 0 0.5160 2.8317 1.2730 O 0 0 0 0 0 0 1.4470 3.1326 1.1259 H 0 0 0 0 0 0 -0.7993 0.8952 1.0824 C 0 0 0 0 0 0 -1.6524 1.4729 1.4294 H 0 0 0 0 0 0 -0.9441 -0.4553 0.7744 C 0 0 0 0 0 0 -1.9231 -0.9136 0.8909 H 0 0 0 0 0 0 0.1547 -1.1984 0.3257 C 0 0 0 0 0 0 -0.0307 -2.5221 0.0464 O 0 0 0 0 0 0 -0.9503 -2.7791 0.2212 H 0 0 0 0 0 0 1.4168 -0.6036 0.1749 C 0 0 0 0 0 0 2.5897 -1.3994 -0.3190 C 0 0 0 0 0 0 3.8387 -0.6789 -0.3562 C 0 0 0 0 0 0 3.9687 0.6798 -0.0080 C 0 0 0 0 0 0 2.8547 1.4826 0.4020 C 0 0 0 0 0 0 2.9050 2.6835 0.6557 O 0 0 0 0 0 0 2.5193 -2.5693 -0.6711 O 0 0 0 0 0 0 5.0935 -1.1134 -0.7058 C 0 0 0 0 0 0 5.4958 -2.0589 -1.0422 H 0 0 0 0 0 0 5.9936 -0.1000 -0.5704 O 0 0 0 0 0 0 5.3033 0.9959 -0.1263 C 0 0 0 0 0 0 6.0875 2.2167 0.1450 C 0 0 0 0 0 0 6.0944 2.3850 1.5556 O 0 0 0 0 0 0 6.4968 3.2508 1.7324 H 0 0 0 0 0 0 5.6240 3.0915 -0.3207 H 0 0 0 0 0 0 7.1191 2.1257 -0.2070 H 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 16 1 0 0 0 15 22 2 0 0 0 16 17 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 M END > 166 > SA038_31.1 > 0 > 0 > 0 > 0 > 0 > 4 > 0 > -2 > 260.203 > 2.231 > 432.521 > 58.110 > 206.931 > 167.479 > 0.000 > 726.380 > 1.000 > 5.700 > 0.0068530 > 0.0131790 > 0.9035130 > 21.947 > 7.979 > 11.882 > 9.503 > 0.307 > -1.693 > -3.066 > -3.892 > 108.037 > -1.368 > 44.643 > -4.359 > 8.927 > 1.339 > 4 > -0.581 > 3 > 65.139 > 0.000 > 0.000 > 123.013 > 6 > 0 > 0 > 13 > 0 > 13 > 0 > 19 > 0.230469 $$$$ SA038_33 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.7820 0.9415 0.0584 C 0 0 0 0 0 0 0.6401 1.7531 0.0622 C 0 0 0 0 0 0 0.7094 3.1214 0.0081 O 0 0 0 0 0 0 1.6628 3.3791 -0.0345 H 0 0 0 0 0 0 -0.6304 1.1867 0.1222 C 0 0 0 0 0 0 -1.5114 1.8240 0.1242 H 0 0 0 0 0 0 -0.7707 -0.2004 0.1788 C 0 0 0 0 0 0 -1.7638 -0.6417 0.2261 H 0 0 0 0 0 0 0.3576 -1.0241 0.1741 C 0 0 0 0 0 0 0.2257 -2.1044 0.2172 H 0 0 0 0 0 0 1.6385 -0.4601 0.1140 C 0 0 0 0 0 0 2.8170 -1.3734 0.1107 C 0 0 0 0 0 0 4.0954 -0.7100 0.0556 C 0 0 0 0 0 0 4.2415 0.6956 0.0012 C 0 0 0 0 0 0 3.1178 1.5918 -0.0062 C 0 0 0 0 0 0 3.1929 2.8160 -0.0652 O 0 0 0 0 0 0 2.6851 -2.5901 0.1524 O 0 0 0 0 0 0 5.3633 -1.2343 0.0454 C 0 0 0 0 0 0 5.7642 -2.2382 0.0726 H 0 0 0 0 0 0 6.2826 -0.2302 -0.0093 O 0 0 0 0 0 0 5.5944 0.9543 -0.0334 C 0 0 0 0 0 0 6.4065 2.1940 -0.0859 C 0 0 0 0 0 0 6.3419 2.7747 1.2204 O 0 0 0 0 0 0 5.9914 2.8878 -0.8254 H 0 0 0 0 0 0 7.4464 1.9622 -0.3431 H 0 0 0 0 0 0 7.0745 3.9124 1.3611 C 0 0 0 0 0 0 6.9212 4.4456 2.7526 C 0 0 0 0 0 0 7.5118 5.3603 2.8575 H 0 0 0 0 0 0 7.2870 3.7105 3.4739 H 0 0 0 0 0 0 5.8722 4.6849 2.9444 H 0 0 0 0 0 0 7.7611 4.4342 0.4937 O 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 15 1 0 0 0 14 21 2 0 0 0 15 16 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 31 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 M END > 167 > SA038_33.1 > 0 > 0 > 0 > 0 > 0 > 3 > 1 > -2 > 286.240 > 2.479 > 500.613 > 131.254 > 173.167 > 196.191 > 0.000 > 849.459 > 0.000 > 6.250 > 0.0072320 > 0.0000000 > 0.8664790 > 27.789 > 8.703 > 12.615 > 8.931 > 0.824 > -1.943 > -3.032 > -4.628 > 225.816 > -1.155 > 99.046 > -3.732 > 9.462 > 1.488 > 3 > -0.715 > 3 > 73.901 > 0.000 > 0.000 > 120.621 > 6 > 0 > 0 > 13 > 0 > 13 > 0 > 21 > 0.605346 $$$$ SA038_34 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.8512 0.9761 0.2703 C 0 0 0 0 0 0 0.7609 1.8210 0.5344 C 0 0 0 0 0 0 0.8853 3.1836 0.6301 O 0 0 0 0 0 0 1.8342 3.4174 0.4776 H 0 0 0 0 0 0 -0.5134 1.2989 0.7151 C 0 0 0 0 0 0 -1.3494 1.9629 0.9196 H 0 0 0 0 0 0 -0.7112 -0.0775 0.6377 C 0 0 0 0 0 0 -1.7147 -0.4686 0.7874 H 0 0 0 0 0 0 0.3671 -0.9309 0.3732 C 0 0 0 0 0 0 0.1297 -2.2741 0.3180 O 0 0 0 0 0 0 -0.8088 -2.4601 0.4836 H 0 0 0 0 0 0 1.6611 -0.4238 0.1785 C 0 0 0 0 0 0 2.8123 -1.3417 -0.1170 C 0 0 0 0 0 0 4.0931 -0.6874 -0.2370 C 0 0 0 0 0 0 4.2735 0.7054 -0.1272 C 0 0 0 0 0 0 3.1865 1.6098 0.1059 C 0 0 0 0 0 0 3.2909 2.8318 0.1739 O 0 0 0 0 0 0 2.7000 -2.5530 -0.2518 O 0 0 0 0 0 0 5.3373 -1.2235 -0.4624 C 0 0 0 0 0 0 5.7074 -2.2282 -0.6137 H 0 0 0 0 0 0 6.2763 -0.2362 -0.4802 O 0 0 0 0 0 0 5.6224 0.9467 -0.2643 C 0 0 0 0 0 0 6.4508 2.1735 -0.2049 C 0 0 0 0 0 0 6.2920 2.6877 1.1212 O 0 0 0 0 0 0 6.0961 2.8956 -0.9493 H 0 0 0 0 0 0 7.5073 1.9455 -0.3827 H 0 0 0 0 0 0 6.7866 3.9402 1.2984 C 0 0 0 0 0 0 6.5168 4.4005 2.6980 C 0 0 0 0 0 0 6.8965 5.4184 2.8245 H 0 0 0 0 0 0 7.0277 3.7461 3.4085 H 0 0 0 0 0 0 5.4399 4.4064 2.8851 H 0 0 0 0 0 0 7.3729 4.6035 0.4545 O 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 16 1 0 0 0 15 22 2 0 0 0 16 17 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 32 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 M END > 168 > SA038_34.1 > 0 > 0 > 0 > 0 > 0 > 4 > 1 > -2 > 302.240 > 2.706 > 504.831 > 132.847 > 203.585 > 168.400 > 0.000 > 863.245 > 0.000 > 6.000 > 0.0084840 > 0.0000000 > 0.8685100 > 27.433 > 8.869 > 12.454 > 8.492 > 0.793 > -1.991 > -3.488 > -4.463 > 116.225 > -1.477 > 48.312 > -4.294 > 9.030 > 1.474 > 4 > -0.651 > 3 > 68.554 > 0.000 > 0.000 > 137.743 > 7 > 0 > 0 > 13 > 0 > 13 > 0 > 22 > 0.156705 $$$$ SA148_FIG2triH 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.1655 0.7022 -0.4798 C 0 0 0 0 0 0 2.3559 1.3639 -0.6085 O 0 0 0 0 0 0 3.0797 0.7177 -0.5270 H 0 0 0 0 0 0 0.0045 1.4597 -0.5585 C 0 0 0 0 0 0 0.1817 2.8059 -0.7590 O 0 0 0 0 0 0 1.1541 2.9194 -0.8044 H 0 0 0 0 0 0 -1.2847 0.8913 -0.4310 C 0 0 0 0 0 0 -2.4825 1.8530 -0.4083 C 0 0 0 0 0 0 -2.6928 2.5730 -1.7475 C 0 0 0 0 0 0 -2.6941 1.8674 -2.5849 H 0 0 0 0 0 0 -1.9214 3.3220 -1.9487 H 0 0 0 0 0 0 -3.6559 3.0958 -1.7485 H 0 0 0 0 0 0 -2.4209 2.8628 0.7505 C 0 0 0 0 0 0 -2.2301 2.3581 1.7037 H 0 0 0 0 0 0 -3.3763 3.3926 0.8393 H 0 0 0 0 0 0 -1.6477 3.6238 0.6140 H 0 0 0 0 0 0 -3.3990 1.2988 -0.2130 H 0 0 0 0 0 0 -1.3835 -0.5440 -0.2796 C 0 0 0 0 0 0 -0.1716 -1.2612 -0.1544 C 0 0 0 0 0 0 1.0910 -0.6517 -0.2578 C 0 0 0 0 0 0 1.9971 -1.2449 -0.1659 H 0 0 0 0 0 0 -2.7343 -1.3414 -0.2150 C 0 0 2 0 0 0 -3.4323 -0.9078 1.1017 C 0 0 0 0 0 0 -3.0608 0.0354 1.5116 H 0 0 0 0 0 0 -3.2625 -1.6326 1.9075 H 0 0 0 0 0 0 -4.5107 -0.7802 0.9810 H 0 0 0 0 0 0 -2.5899 -2.9123 -0.1690 C 0 0 0 0 0 0 -1.3866 -3.4741 0.0386 C 0 0 0 0 0 0 -1.1841 -4.8296 0.2017 O 0 0 0 0 0 0 -0.2191 -4.9196 0.3640 H 0 0 0 0 0 0 -0.1493 -2.6934 0.1195 C 0 0 0 0 0 0 -3.5370 -1.0340 -1.5135 C 0 0 0 0 0 0 -2.9194 -1.2967 -2.3856 H 0 0 0 0 0 0 -3.7623 0.0216 -1.6397 H 0 0 0 0 0 0 -4.8725 -1.7543 -1.6325 C 0 0 0 0 0 0 -5.3489 -1.4705 -2.5790 H 0 0 0 0 0 0 -5.5622 -1.4420 -0.8426 H 0 0 0 0 0 0 -4.6711 -3.2541 -1.6155 C 0 0 0 0 0 0 -4.1313 -3.5348 -2.5313 H 0 0 0 0 0 0 -5.6532 -3.7409 -1.6811 H 0 0 0 0 0 0 -3.8934 -3.7720 -0.3814 C 0 0 0 0 0 0 -3.6672 -5.2826 -0.6866 C 0 0 0 0 0 0 -2.9583 -5.4292 -1.5097 H 0 0 0 0 0 0 -4.6046 -5.7674 -0.9894 H 0 0 0 0 0 0 -3.3182 -5.8333 0.1937 H 0 0 0 0 0 0 -4.7973 -3.7480 0.8717 C 0 0 0 0 0 0 -5.2829 -2.7852 1.0347 H 0 0 0 0 0 0 -4.2273 -4.0004 1.7732 H 0 0 0 0 0 0 -5.6104 -4.4796 0.7858 H 0 0 0 0 0 0 0.8865 -3.2995 0.3851 O 0 0 0 0 0 0 1 2 1 0 0 0 1 4 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 18 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 27 28 2 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 31 50 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 41 42 1 0 0 0 41 46 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 49 1 0 0 0 M END > 169 > SA148_FIG2trih.1 > 0 > 0 > 0 > 0 > 0 > 4 > 0 > -1 > 330.423 > 2.337 > 539.848 > 344.822 > 147.236 > 47.790 > 0.000 > 1017.005 > 3.000 > 4.250 > 0.0053700 > 0.0136360 > 0.9059600 > 32.435 > 9.945 > 17.263 > 10.043 > 2.602 > -3.729 > -4.562 > -3.282 > 397.799 > -0.874 > 182.656 > -3.681 > 9.265 > 0.837 > 4 > 0.301 > 3 > 88.712 > 0.000 > 0.000 > 80.908 > 4 > 0 > 0 > 14 > 0 > 14 > 5 > 24 > 0.012864 $$$$ SA148_FIG2Ttota 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.2348 0.7261 0.0320 C 0 0 0 0 0 0 2.4248 1.3979 0.0521 O 0 0 0 0 0 0 3.1510 0.7559 0.0848 H 0 0 0 0 0 0 0.0435 1.4369 -0.0150 C 0 0 0 0 0 0 0.0751 2.8038 -0.0485 O 0 0 0 0 0 0 -0.8330 3.1431 -0.0744 H 0 0 0 0 0 0 -1.1766 0.7574 -0.0270 C 0 0 0 0 0 0 -2.0949 1.3357 -0.0742 H 0 0 0 0 0 0 -1.2371 -0.6560 0.0154 C 0 0 0 0 0 0 -0.0189 -1.3585 0.0224 C 0 0 0 0 0 0 1.2073 -0.6644 0.0512 C 0 0 0 0 0 0 2.1356 -1.2294 0.0798 H 0 0 0 0 0 0 -2.6129 -1.3851 0.0167 C 0 0 2 0 0 0 -3.4134 -0.8094 1.2150 C 0 0 0 0 0 0 -3.5100 0.2806 1.1767 H 0 0 0 0 0 0 -2.9231 -1.0536 2.1651 H 0 0 0 0 0 0 -4.4352 -1.1742 1.2660 H 0 0 0 0 0 0 -2.4939 -2.9654 0.1769 C 0 0 2 0 0 0 -2.3036 -3.1771 1.2403 H 0 0 0 0 0 0 -1.2352 -3.4615 -0.5720 C 0 0 0 0 0 0 -1.3053 -3.2285 -1.6414 H 0 0 0 0 0 0 -1.1132 -4.5445 -0.4848 H 0 0 0 0 0 0 0.0227 -2.8555 0.0277 C 0 0 0 0 0 0 0.8850 -3.2097 -0.5505 H 0 0 0 0 0 0 0.1551 -3.2012 1.0604 H 0 0 0 0 0 0 -3.3091 -1.0309 -1.3261 C 0 0 0 0 0 0 -2.6166 -1.2179 -2.1589 H 0 0 0 0 0 0 -3.5424 0.0407 -1.3712 H 0 0 0 0 0 0 -4.5950 -1.7974 -1.6008 C 0 0 0 0 0 0 -4.9687 -1.5192 -2.5939 H 0 0 0 0 0 0 -5.3750 -1.5002 -0.8928 H 0 0 0 0 0 0 -4.3695 -3.3012 -1.5640 C 0 0 0 0 0 0 -3.6937 -3.5694 -2.3869 H 0 0 0 0 0 0 -5.3198 -3.8088 -1.7743 H 0 0 0 0 0 0 -3.7846 -3.8013 -0.2273 C 0 0 0 0 0 0 -3.4714 -5.3129 -0.3947 C 0 0 0 0 0 0 -2.8404 -5.5111 -1.2675 H 0 0 0 0 0 0 -4.3874 -5.8956 -0.5513 H 0 0 0 0 0 0 -2.9748 -5.7132 0.4963 H 0 0 0 0 0 0 -4.8714 -3.7495 0.8758 C 0 0 0 0 0 0 -5.4378 -2.8196 0.8879 H 0 0 0 0 0 0 -4.4356 -3.9046 1.8687 H 0 0 0 0 0 0 -5.6236 -4.5345 0.7279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 2 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 35 40 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 M END > 170 > SA148_FIG2Ttota.1 > 1 > 0 > 0 > 0 > 0 > 2 > 0 > 0 > 260.375 > 3.250 > 487.427 > 320.499 > 100.846 > 66.082 > 0.000 > 884.774 > 2.000 > 1.500 > 0.0119410 > 0.0043520 > 0.9144150 > 28.602 > 8.357 > 12.913 > 5.993 > 3.310 > -3.975 > -4.015 > -3.232 > 1095.414 > -0.361 > 545.921 > -2.953 > 8.635 > -0.230 > 3 > 0.519 > 3 > 100.000 > 0.000 > 0.000 > 43.788 > 2 > 0 > 0 > 14 > 0 > 14 > 8 > 19 > 0.030728 $$$$ SA149_1 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.2225 0.2386 -0.1723 C 0 0 0 0 0 0 0.0872 1.0219 -0.3859 C 0 0 0 0 0 0 -0.2845 1.9894 0.5103 O 0 0 0 0 0 0 0.2647 3.2517 0.1359 C 0 0 0 0 0 0 -0.0338 3.9839 0.8921 H 0 0 0 0 0 0 -0.1262 3.5862 -0.8311 H 0 0 0 0 0 0 1.3595 3.2192 0.1112 H 0 0 0 0 0 0 -0.7051 0.7810 -1.5149 C 0 0 0 0 0 0 -1.8251 1.5405 -1.7186 O 0 0 0 0 0 0 -2.2671 1.2592 -2.5365 H 0 0 0 0 0 0 -0.3591 -0.2138 -2.4311 C 0 0 0 0 0 0 -0.9706 -0.4090 -3.3075 H 0 0 0 0 0 0 0.7872 -0.9826 -2.2228 C 0 0 0 0 0 0 1.0433 -1.7621 -2.9376 H 0 0 0 0 0 0 1.5881 -0.7612 -1.0949 C 0 0 0 0 0 0 2.8070 -1.6355 -0.8143 C 0 0 2 0 0 0 3.1789 -1.9901 -1.7848 H 0 0 0 0 0 0 2.3765 -2.8496 0.0680 C 0 0 2 0 0 0 1.4392 -3.2523 -0.3428 H 0 0 0 0 0 0 3.9010 -0.8014 -0.1587 C 0 0 0 0 0 0 3.5467 0.1885 0.7803 C 0 0 0 0 0 0 2.1009 0.4089 1.0045 C 0 0 0 0 0 0 1.6354 0.6040 2.1227 O 0 0 0 0 0 0 5.2551 -1.0370 -0.4288 C 0 0 0 0 0 0 5.5391 -1.7972 -1.1550 H 0 0 0 0 0 0 6.2493 -0.3133 0.2429 C 0 0 0 0 0 0 7.6979 -0.5479 -0.0729 C 0 0 0 0 0 0 8.0128 0.1066 -0.8914 H 0 0 0 0 0 0 7.8707 -1.5891 -0.3651 H 0 0 0 0 0 0 8.3260 -0.3489 0.8019 H 0 0 0 0 0 0 5.8784 0.6691 1.1738 C 0 0 0 0 0 0 6.6529 1.2458 1.6731 H 0 0 0 0 0 0 4.5308 0.9148 1.4461 C 0 0 0 0 0 0 4.1893 1.8905 2.3374 O 0 0 0 0 0 0 4.9838 2.2013 2.8014 H 0 0 0 0 0 0 2.1290 -2.3900 1.4028 O 0 0 0 0 0 0 1.6010 -3.3709 2.2968 C 0 0 2 0 0 0 0.6265 -3.7038 1.9174 H 0 0 0 0 0 0 1.3862 -2.6583 3.6376 C 0 0 0 0 0 0 0.4820 -1.5651 3.4867 O 0 0 0 0 0 0 0.9374 -0.8774 2.9433 H 0 0 0 0 0 0 2.3265 -2.2556 4.0296 H 0 0 0 0 0 0 0.9618 -3.3386 4.3813 H 0 0 0 0 0 0 2.5815 -4.5459 2.4215 C 0 0 1 0 0 0 2.0454 -5.6285 3.1836 O 0 0 0 0 0 0 1.9850 -5.3519 4.1150 H 0 0 0 0 0 0 3.5124 -4.2289 2.9088 H 0 0 0 0 0 0 2.9161 -5.0887 1.0278 C 0 0 2 0 0 0 2.0449 -5.5901 0.5873 H 0 0 0 0 0 0 3.9345 -6.0923 1.1240 O 0 0 0 0 0 0 3.6308 -6.6921 1.8348 H 0 0 0 0 0 0 3.4145 -3.9742 0.1056 C 0 0 1 0 0 0 3.6286 -4.5030 -1.2019 O 0 0 0 0 0 0 4.1023 -5.3477 -1.0604 H 0 0 0 0 0 0 4.3805 -3.6152 0.4778 H 0 0 0 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 52 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 44 1 0 0 0 39 40 1 0 0 0 39 42 1 0 0 0 39 43 1 0 0 0 40 41 1 0 0 0 44 45 1 0 0 0 44 47 1 0 0 0 44 48 1 0 0 0 45 46 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 52 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 52 55 1 0 0 0 53 54 1 0 0 0 M END > 171 > SA149_1.1 > 1 > 0 > 0 > 0 > 0 > 8 > 0 > -2 > 432.426 > 6.905 > 634.772 > 258.261 > 237.467 > 139.043 > 0.000 > 1195.610 > 5.000 > 11.750 > 0.0398760 > 0.0413910 > 0.8582370 > 37.885 > 13.132 > 26.977 > 20.940 > 0.229 > -2.921 > -4.077 > -4.489 > 55.462 > -2.068 > 21.715 > -4.638 > 9.205 > 0.617 > 11 > -0.522 > 1 > 46.542 > 0.000 > 0.000 > 153.472 > 9 > 1 > 1 > 20 > 0 > 20 > 6 > 31 > 0.011937 $$$$ SA149_2 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.2240 0.2581 -0.1945 C 0 0 0 0 0 0 0.0856 1.0321 -0.4269 C 0 0 0 0 0 0 -0.3504 2.0099 0.4263 O 0 0 0 0 0 0 0.4174 3.2031 0.2669 C 0 0 0 0 0 0 -0.0458 3.9817 0.8804 H 0 0 0 0 0 0 0.4092 3.5446 -0.7744 H 0 0 0 0 0 0 1.4468 3.0710 0.6137 H 0 0 0 0 0 0 -0.7004 0.7842 -1.5550 C 0 0 0 0 0 0 -1.6036 1.3653 -1.7236 H 0 0 0 0 0 0 -0.3296 -0.2050 -2.4677 C 0 0 0 0 0 0 -0.9460 -0.3922 -3.3438 H 0 0 0 0 0 0 0.8211 -0.9640 -2.2512 C 0 0 0 0 0 0 1.0868 -1.7429 -2.9626 H 0 0 0 0 0 0 1.6046 -0.7426 -1.1106 C 0 0 0 0 0 0 2.8029 -1.6353 -0.7976 C 0 0 2 0 0 0 3.2066 -1.9853 -1.7571 H 0 0 0 0 0 0 2.3195 -2.8541 0.0488 C 0 0 2 0 0 0 1.4399 -3.2816 -0.4544 H 0 0 0 0 0 0 3.8843 -0.8274 -0.0926 C 0 0 0 0 0 0 3.5142 0.1581 0.8424 C 0 0 0 0 0 0 2.0652 0.4079 1.0125 C 0 0 0 0 0 0 1.5574 0.6232 2.1082 O 0 0 0 0 0 0 5.2443 -1.0853 -0.3184 C 0 0 0 0 0 0 5.5328 -1.8545 -1.0340 H 0 0 0 0 0 0 6.2355 -0.3762 0.3783 C 0 0 0 0 0 0 7.6885 -0.7084 0.1433 C 0 0 0 0 0 0 7.8476 -0.9855 -0.9043 H 0 0 0 0 0 0 7.9805 -1.5450 0.7862 H 0 0 0 0 0 0 8.5318 0.4008 0.4287 O 0 0 0 0 0 0 9.4381 0.1444 0.1830 H 0 0 0 0 0 0 5.8432 0.5832 1.3262 C 0 0 0 0 0 0 6.6114 1.1248 1.8739 H 0 0 0 0 0 0 4.4899 0.8545 1.5512 C 0 0 0 0 0 0 4.1358 1.8253 2.4434 O 0 0 0 0 0 0 4.9299 2.1568 2.8930 H 0 0 0 0 0 0 1.9242 -2.3951 1.3488 O 0 0 0 0 0 0 1.2900 -3.3812 2.1652 C 0 0 2 0 0 0 0.3673 -3.7078 1.6687 H 0 0 0 0 0 0 0.9163 -2.6801 3.4773 C 0 0 0 0 0 0 0.0484 -1.5751 3.2273 O 0 0 0 0 0 0 0.5870 -0.8869 2.7695 H 0 0 0 0 0 0 1.8040 -2.2920 3.9885 H 0 0 0 0 0 0 0.3960 -3.3637 4.1542 H 0 0 0 0 0 0 2.2437 -4.5614 2.4009 C 0 0 1 0 0 0 1.5994 -5.6559 3.0545 O 0 0 0 0 0 0 1.3909 -5.3997 3.9703 H 0 0 0 0 0 0 3.0935 -4.2579 3.0254 H 0 0 0 0 0 0 2.7807 -5.0830 1.0619 C 0 0 2 0 0 0 1.9922 -5.6053 0.5052 H 0 0 0 0 0 0 3.8069 -6.0582 1.2911 O 0 0 0 0 0 0 3.4288 -6.6703 1.9532 H 0 0 0 0 0 0 3.3716 -3.9526 0.2168 C 0 0 1 0 0 0 3.7764 -4.4707 -1.0489 O 0 0 0 0 0 0 4.2468 -5.3045 -0.8432 H 0 0 0 0 0 0 4.2687 -3.5731 0.7190 H 0 0 0 0 0 0 1 2 2 0 0 0 1 14 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 52 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 44 1 0 0 0 39 40 1 0 0 0 39 42 1 0 0 0 39 43 1 0 0 0 40 41 1 0 0 0 44 45 1 0 0 0 44 47 1 0 0 0 44 48 1 0 0 0 45 46 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 52 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 52 55 1 0 0 0 53 54 1 0 0 0 M END > 172 > SA149_2.1 > 1 > 0 > 0 > 0 > 0 > 9 > 0 > -2 > 432.426 > 7.285 > 635.930 > 226.580 > 243.897 > 165.454 > 0.000 > 1196.956 > 5.000 > 12.700 > 0.0443360 > 0.0446560 > 0.8573160 > 37.549 > 13.374 > 27.471 > 21.881 > -0.094 > -2.609 > -3.757 > -4.630 > 48.198 > -2.191 > 18.658 > -4.568 > 9.327 > 0.595 > 11 > -0.674 > 1 > 43.561 > 0.000 > 0.000 > 154.451 > 9 > 1 > 1 > 20 > 0 > 20 > 6 > 31 > 0.028798 $$$$ SA149_3 3D Structure written by MMmdl. 22 23 0 0 1 0 999 V2000 1.2730 0.6634 -0.1282 C 0 0 0 0 0 0 0.0676 1.3773 -0.2014 C 0 0 0 0 0 0 0.0692 2.4513 -0.3797 H 0 0 0 0 0 0 -1.1481 0.7169 -0.0462 C 0 0 0 0 0 0 -2.0809 1.2727 -0.1034 H 0 0 0 0 0 0 -1.1647 -0.6564 0.1824 C 0 0 0 0 0 0 -2.1229 -1.1553 0.3012 H 0 0 0 0 0 0 0.0372 -1.3689 0.2555 C 0 0 0 0 0 0 -0.0195 -2.7155 0.4812 O 0 0 0 0 0 0 -0.9422 -3.0048 0.5639 H 0 0 0 0 0 0 1.2690 -0.7155 0.1007 C 0 0 0 0 0 0 2.5544 -1.4350 0.1716 C 0 0 0 0 0 0 3.7902 -0.6557 -0.0040 C 0 0 0 0 0 0 4.7092 -1.2298 0.0566 H 0 0 0 0 0 0 3.8034 0.6579 -0.2223 C 0 0 0 0 0 0 5.0653 1.4440 -0.4001 C 0 0 0 0 0 0 5.9556 0.8100 -0.3285 H 0 0 0 0 0 0 5.1473 2.2176 0.3706 H 0 0 0 0 0 0 5.0814 1.9270 -1.3827 H 0 0 0 0 0 0 2.5326 1.4078 -0.2989 C 0 0 0 0 0 0 2.6532 -2.6385 0.3674 O 0 0 0 0 0 0 2.5210 2.6167 -0.4988 O 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 21 2 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 22 2 0 0 0 M END > 173 > SA149_3.1 > 0 > 0 > 0 > 0 > 0 > 1 > 0 > 0 > 188.182 > 2.904 > 385.883 > 83.994 > 132.525 > 169.363 > 0.000 > 622.379 > 0.000 > 3.750 > 0.0135530 > 0.0000000 > 0.9135790 > 19.729 > 6.258 > 8.432 > 6.174 > 0.810 > -1.329 > -1.929 > -3.738 > 548.480 > -0.555 > 258.472 > -3.269 > 9.637 > 1.504 > 2 > -0.621 > 3 > 80.716 > 0.000 > 0.000 > 73.927 > 3 > 0 > 0 > 10 > 0 > 10 > 0 > 14 > 3.998361 $$$$ SA149_4 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.8014 0.5162 1.2621 C 0 0 1 0 0 0 2.1959 -0.0541 1.4754 C 0 0 0 0 0 0 2.1848 -1.1487 1.4127 H 0 0 0 0 0 0 2.6044 0.2207 2.4541 H 0 0 0 0 0 0 2.8859 0.2978 0.7003 H 0 0 0 0 0 0 0.2938 0.0421 0.0234 O 0 0 0 0 0 0 -1.0432 -0.2576 0.2472 C 0 0 0 0 0 0 -1.8644 -0.2459 -1.0007 C 0 0 1 0 0 0 -3.2148 -0.9570 -0.8561 C 0 0 0 0 0 0 -3.7408 -0.9803 -1.8169 H 0 0 0 0 0 0 -3.8662 -0.4524 -0.1338 H 0 0 0 0 0 0 -3.0802 -1.9938 -0.5283 H 0 0 0 0 0 0 -1.3087 -0.7862 -1.7779 H 0 0 0 0 0 0 -2.0822 1.2117 -1.4620 C 0 0 0 0 0 0 -0.8463 2.1253 -1.7024 C 0 0 2 0 0 0 0.3637 1.4625 -2.0959 O 0 0 0 0 0 0 -0.5469 3.1244 -0.6017 C 0 0 0 0 0 0 -2.7774 1.7212 -0.7796 H 0 0 0 0 0 0 -2.6244 1.1550 -2.4173 H 0 0 0 0 0 0 -1.1242 2.7308 -2.5764 H 0 0 0 0 0 0 -1.4178 -0.4571 1.5126 C 0 0 0 0 0 0 -2.3719 -0.6882 1.9489 H 0 0 0 0 0 0 -0.2049 -0.0725 2.2338 C 0 0 0 0 0 0 -0.0888 -0.1670 3.4463 O 0 0 0 0 0 0 0.2170 3.0069 0.6227 C 0 0 0 0 0 0 0.3566 4.2934 1.1874 O 0 0 0 0 0 0 -0.3718 5.1418 0.4162 C 0 0 0 0 0 0 -0.9269 4.4105 -0.7213 C 0 0 0 0 0 0 -1.7500 5.1182 -1.7346 C 0 0 0 0 0 0 -0.8735 5.6434 -2.7388 O 0 0 0 0 0 0 -2.3064 5.9440 -1.2759 H 0 0 0 0 0 0 -2.4824 4.4329 -2.1778 H 0 0 0 0 0 0 -1.5114 6.0928 -3.8539 C 0 0 0 0 0 0 -0.5162 6.6337 -4.8333 C 0 0 0 0 0 0 -1.0417 6.9941 -5.7223 H 0 0 0 0 0 0 0.1754 5.8427 -5.1339 H 0 0 0 0 0 0 0.0263 7.4707 -4.3865 H 0 0 0 0 0 0 -2.7192 6.0581 -4.0382 O 0 0 0 0 0 0 -0.5305 6.3329 0.6318 O 0 0 0 0 0 0 0.7559 2.0186 1.3523 C 0 0 0 0 0 0 1.2472 2.3595 2.2694 H 0 0 0 0 0 0 0.3971 0.9227 -3.3415 C 0 0 0 0 0 0 1.7124 0.2966 -3.6321 C 0 0 0 0 0 0 1.8069 -0.4304 -4.9390 C 0 0 0 0 0 0 2.7958 -0.8768 -5.0894 H 0 0 0 0 0 0 1.6231 0.2541 -5.7738 H 0 0 0 0 0 0 1.0699 -1.2392 -4.9819 H 0 0 0 0 0 0 -0.5271 0.9307 -4.1426 O 0 0 0 0 0 0 2.7463 0.3859 -2.7840 C 0 0 0 0 0 0 3.7025 -0.0728 -3.0142 H 0 0 0 0 0 0 2.6831 0.9157 -1.8386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 23 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 16 42 1 0 0 0 17 25 1 0 0 0 17 28 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 40 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 39 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 38 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 40 41 1 0 0 0 42 43 1 0 0 0 42 48 2 0 0 0 43 44 1 0 0 0 43 49 2 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 47 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M END > 174 > SA149_4.1 > 0 > 0 > 0 > 0 > 0 > 4 > 2 > -2 > 402.400 > 6.828 > 652.640 > 409.661 > 180.909 > 62.070 > 0.000 > 1211.127 > 0.000 > 9.250 > 0.0384910 > 0.0000000 > 0.8419470 > 40.340 > 11.182 > 18.871 > 11.171 > 1.512 > -3.090 > -3.668 > -4.385 > 190.694 > -1.379 > 82.505 > -4.251 > 10.012 > 1.664 > 4 > -0.510 > 3 > 76.614 > 0.000 > 0.000 > 138.414 > 8 > 0 > 0 > 14 > 0 > 10 > 4 > 29 > 0.018343 $$$$ SA149_5 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -0.1898 -0.1129 1.5435 C 0 0 1 0 0 0 1.1000 -0.8386 1.8960 C 0 0 0 0 0 0 0.9913 -1.9205 1.7547 H 0 0 0 0 0 0 1.3954 -0.6654 2.9365 H 0 0 0 0 0 0 1.9201 -0.5180 1.2432 H 0 0 0 0 0 0 -0.5544 -0.4472 0.2125 O 0 0 0 0 0 0 -1.9336 -0.6056 0.2218 C 0 0 0 0 0 0 -2.5533 -0.4179 -1.1248 C 0 0 1 0 0 0 -3.9837 -0.9604 -1.2252 C 0 0 0 0 0 0 -4.3607 -0.8608 -2.2491 H 0 0 0 0 0 0 -4.6715 -0.4209 -0.5646 H 0 0 0 0 0 0 -4.0207 -2.0233 -0.9619 H 0 0 0 0 0 0 -1.9551 -0.9801 -1.8532 H 0 0 0 0 0 0 -2.5295 1.0790 -1.5071 C 0 0 0 0 0 0 -1.1789 1.8523 -1.4923 C 0 0 2 0 0 0 0.0040 1.0786 -1.7333 O 0 0 0 0 0 0 -0.9590 2.7448 -0.2865 C 0 0 0 0 0 0 -3.2639 1.6304 -0.9028 H 0 0 0 0 0 0 -2.9170 1.1406 -2.5348 H 0 0 0 0 0 0 -1.2415 2.5304 -2.3549 H 0 0 0 0 0 0 -2.5081 -0.8493 1.4019 C 0 0 0 0 0 0 -3.5341 -1.0030 1.6815 H 0 0 0 0 0 0 -1.3796 -0.6573 2.3134 C 0 0 0 0 0 0 -1.4496 -0.8562 3.5170 O 0 0 0 0 0 0 -0.4196 2.4638 1.0278 C 0 0 0 0 0 0 -0.2410 3.6876 1.7078 O 0 0 0 0 0 0 -0.7427 4.6608 0.9038 C 0 0 0 0 0 0 -1.1783 4.0709 -0.3612 C 0 0 0 0 0 0 -1.7450 4.9354 -1.4272 C 0 0 0 0 0 0 -0.6602 5.4722 -2.1911 O 0 0 0 0 0 0 -2.3235 5.7576 -0.9891 H 0 0 0 0 0 0 -2.4209 4.3625 -2.0727 H 0 0 0 0 0 0 -1.0463 6.1546 -3.3029 C 0 0 0 0 0 0 0.1499 6.6711 -4.0404 C 0 0 0 0 0 0 -0.1732 7.4077 -4.7816 H 0 0 0 0 0 0 0.6526 5.8463 -4.5502 H 0 0 0 0 0 0 0.8326 7.1683 -3.3462 H 0 0 0 0 0 0 -2.2036 6.3063 -3.6678 O 0 0 0 0 0 0 -0.8066 5.8463 1.1875 O 0 0 0 0 0 0 -0.1039 1.3769 1.7479 C 0 0 0 0 0 0 0.2648 1.6012 2.7541 H 0 0 0 0 0 0 0.1702 0.5699 -2.9771 C 0 0 0 0 0 0 1.4079 -0.2185 -3.0607 C 0 0 0 0 0 0 1.3084 -1.0921 -3.6964 H 0 0 0 0 0 0 -0.6183 0.6546 -3.9060 O 0 0 0 0 0 0 2.5875 0.0749 -2.4865 C 0 0 0 0 0 0 3.7649 -0.8454 -2.6693 C 0 0 0 0 0 0 3.5154 -1.7288 -3.2666 H 0 0 0 0 0 0 4.1252 -1.1952 -1.6962 H 0 0 0 0 0 0 4.5815 -0.3213 -3.1768 H 0 0 0 0 0 0 2.8748 1.3155 -1.6744 C 0 0 0 0 0 0 2.5676 2.4693 -2.4797 O 0 0 0 0 0 0 3.9380 1.3544 -1.4119 H 0 0 0 0 0 0 2.2896 1.3097 -0.7498 H 0 0 0 0 0 0 2.7266 3.7315 -2.0148 C 0 0 0 0 0 0 3.1501 3.8877 -0.5840 C 0 0 0 0 0 0 3.1982 4.9547 -0.3433 H 0 0 0 0 0 0 4.1457 3.4659 -0.4308 H 0 0 0 0 0 0 2.4181 3.4336 0.0861 H 0 0 0 0 0 0 2.5356 4.7033 -2.7404 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 23 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 16 42 1 0 0 0 17 25 1 0 0 0 17 28 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 40 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 39 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 38 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 40 41 1 0 0 0 42 43 1 0 0 0 42 45 2 0 0 0 43 44 1 0 0 0 43 46 2 0 0 0 46 47 1 0 0 0 46 51 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 1 0 0 0 52 55 1 0 0 0 55 56 1 0 0 0 55 60 2 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 59 1 0 0 0 M END > 175 > SA149_5.1 > 1 > 0 > 0 > 0 > 0 > 6 > 3 > -2 > 474.463 > 9.106 > 678.328 > 434.967 > 207.429 > 35.932 > 0.000 > 1345.115 > 0.000 > 11.250 > 0.0616390 > 0.0000000 > 0.8687570 > 44.168 > 12.375 > 21.792 > 12.764 > 1.198 > -2.204 > -4.271 > -3.827 > 106.870 > -1.630 > 44.122 > -4.640 > 10.110 > 1.738 > 5 > -0.741 > 3 > 70.275 > 0.000 > 0.000 > 174.486 > 10 > 0 > 0 > 14 > 0 > 10 > 4 > 34 > 0.067955 $$$$ SA149_6 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.3339 0.9004 -1.4040 C 0 0 0 0 0 0 1.3867 0.2874 -2.7806 C 0 0 0 0 0 0 0.4165 0.3042 -3.2847 H 0 0 0 0 0 0 1.7390 -0.7468 -2.7459 H 0 0 0 0 0 0 0.1945 1.0670 -0.6927 C 0 0 0 0 0 0 0.2402 1.5988 0.2571 H 0 0 0 0 0 0 -1.1036 0.3087 -0.9101 C 0 0 0 0 0 0 -1.1136 -0.2059 -1.8757 H 0 0 0 0 0 0 -1.9267 1.0323 -0.9343 H 0 0 0 0 0 0 -1.3978 -0.7510 0.2041 C 0 0 0 0 0 0 -2.3331 -1.2587 -0.0619 H 0 0 0 0 0 0 -1.5815 -0.2327 1.1537 H 0 0 0 0 0 0 -0.3119 -1.8076 0.4417 C 0 0 2 0 0 0 -0.7312 -3.1649 0.8866 C 0 0 0 0 0 0 -1.4095 -3.6158 0.1554 H 0 0 0 0 0 0 -1.2530 -3.1044 1.8468 H 0 0 0 0 0 0 0.1231 -3.8385 1.0104 H 0 0 0 0 0 0 1.0904 -1.2953 0.7803 C 0 0 2 0 0 0 1.0310 -0.2776 1.1448 H 0 0 0 0 0 0 0.6963 -1.7717 -0.5369 O 0 0 0 0 0 0 2.4542 -1.8221 1.0662 C 0 0 2 0 0 0 3.4812 -0.6558 0.9135 C 0 0 2 0 0 0 3.2304 0.1302 1.6403 H 0 0 0 0 0 0 3.6013 -0.0098 -0.4880 C 0 0 1 0 0 0 3.5098 -0.7585 -1.2833 H 0 0 0 0 0 0 2.7930 -2.8950 0.1864 O 0 0 0 0 0 0 2.1158 -2.8881 -0.5194 H 0 0 0 0 0 0 2.4764 -2.2122 2.0890 H 0 0 0 0 0 0 2.6895 1.2255 -0.7899 C 0 0 0 0 0 0 3.2131 1.8987 -1.4827 H 0 0 0 0 0 0 2.5716 1.8131 0.1298 H 0 0 0 0 0 0 2.0708 0.8598 -3.4168 H 0 0 0 0 0 0 4.9641 0.4778 -0.5537 O 0 0 0 0 0 0 5.7708 -0.2161 0.2919 C 0 0 0 0 0 0 4.9113 -1.0303 1.1622 C 0 0 0 0 0 0 5.4289 -1.9436 1.9880 C 0 0 0 0 0 0 4.8034 -2.5599 2.6242 H 0 0 0 0 0 0 6.5020 -2.1071 2.0476 H 0 0 0 0 0 0 6.9877 -0.1399 0.3337 O 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 35 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 33 1 0 0 0 26 27 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 39 2 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M END > 176 > SA149_6.1 > 0 > 0 > 0 > 0 > 0 > 2 > 1 > 0 > 264.321 > 8.953 > 466.751 > 335.123 > 90.009 > 41.619 > 0.000 > 843.887 > 0.000 > 5.700 > 0.0949780 > 0.0000000 > 0.9252710 > 26.732 > 7.347 > 12.677 > 6.911 > 1.451 > -1.752 > -1.824 > -2.940 > 1387.847 > -0.258 > 705.025 > -2.840 > 9.652 > -0.010 > 5 > -0.542 > 3 > 91.681 > 0.000 > 0.000 > 65.966 > 4 > 0 > 0 > 14 > 3 > 5 > 8 > 19 > 6.766613 $$$$ SA149_7 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.5327 -1.1142 1.7425 C 0 0 2 0 0 0 2.0113 -0.1513 1.7781 H 0 0 0 0 0 0 3.7830 -0.9853 0.8693 C 0 0 1 0 0 0 4.3231 -1.9404 0.8473 H 0 0 0 0 0 0 3.3966 -0.5719 -0.5333 C 0 0 1 0 0 0 2.8765 0.3957 -0.5530 H 0 0 0 0 0 0 2.8825 -1.3979 3.0958 O 0 0 0 0 0 0 2.0753 -1.6856 3.5575 H 0 0 0 0 0 0 4.6458 -0.3529 -1.1857 O 0 0 0 0 0 0 5.4654 0.2469 -0.2572 C 0 0 0 0 0 0 4.8411 0.0437 1.0734 C 0 0 0 0 0 0 5.2026 0.7171 2.1644 C 0 0 0 0 0 0 4.7156 0.5427 3.1187 H 0 0 0 0 0 0 6.0022 1.4514 2.1357 H 0 0 0 0 0 0 6.5198 0.8127 -0.4918 O 0 0 0 0 0 0 2.5036 -1.6196 -1.1872 C 0 0 0 0 0 0 3.0721 -2.5501 -1.3026 H 0 0 0 0 0 0 2.2594 -1.3004 -2.2085 H 0 0 0 0 0 0 1.1960 -1.8521 -0.3575 C 0 0 2 0 0 0 0.3353 -0.5551 -0.3866 C 0 0 0 0 0 0 0.0110 -0.3301 -1.4093 H 0 0 0 0 0 0 0.8586 0.3286 -0.0165 H 0 0 0 0 0 0 -0.5612 -0.6563 0.2352 H 0 0 0 0 0 0 1.5649 -2.2071 1.1456 C 0 0 1 0 0 0 0.6427 -2.1614 1.7445 H 0 0 0 0 0 0 2.0346 -3.6733 1.2706 C 0 0 0 0 0 0 1.1160 -4.6892 0.6314 C 0 0 0 0 0 0 0.1531 -4.6823 1.1570 H 0 0 0 0 0 0 1.5089 -5.7089 0.7279 H 0 0 0 0 0 0 0.9267 -4.3791 -0.8460 C 0 0 0 0 0 0 0.2379 -5.1209 -1.2690 H 0 0 0 0 0 0 1.8771 -4.4829 -1.3816 H 0 0 0 0 0 0 0.3503 -2.9796 -1.0352 C 0 0 1 0 0 0 -0.9781 -3.0101 -0.5021 O 0 0 0 0 0 0 -1.4986 -2.3341 -0.9690 H 0 0 0 0 0 0 0.2575 -2.7849 -2.1113 H 0 0 0 0 0 0 3.1329 -4.1234 1.9028 C 0 0 0 0 0 0 3.3661 -5.1841 1.9429 H 0 0 0 0 0 0 3.8359 -3.4795 2.4172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 1 0 0 0 1 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 2 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 37 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M END > 177 > SA149_7.1 > 0 > 0 > 0 > 0 > 0 > 3 > 0 > 0 > 264.321 > 6.479 > 454.685 > 273.278 > 123.806 > 57.601 > 0.000 > 820.821 > 2.000 > 6.400 > 0.0511440 > 0.0199060 > 0.9324370 > 25.319 > 7.989 > 15.038 > 10.619 > 1.027 > -2.181 > -2.342 > -2.900 > 663.503 > -0.567 > 317.529 > -3.310 > 9.990 > -0.012 > 5 > -0.345 > 3 > 83.465 > 0.000 > 0.000 > 77.699 > 4 > 0 > 0 > 13 > 0 > 13 > 9 > 19 > 0.853427 $$$$ SA149_8 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.3828 -0.9950 1.7126 C 0 0 2 0 0 0 1.9456 0.0061 1.6258 H 0 0 0 0 0 0 3.6773 -1.0563 0.9064 C 0 0 1 0 0 0 4.0954 -2.0722 0.9534 H 0 0 0 0 0 0 3.3794 -0.6529 -0.5223 C 0 0 1 0 0 0 2.9424 0.3539 -0.5865 H 0 0 0 0 0 0 2.6348 -1.1669 3.1029 O 0 0 0 0 0 0 1.7787 -1.1285 3.5644 H 0 0 0 0 0 0 4.6622 -0.5681 -1.1392 O 0 0 0 0 0 0 5.5115 -0.0338 -0.1998 C 0 0 0 0 0 0 4.8331 -0.1390 1.1145 C 0 0 0 0 0 0 5.2379 0.5224 2.1979 C 0 0 0 0 0 0 4.7138 0.4268 3.1433 H 0 0 0 0 0 0 6.1113 1.1674 2.1723 H 0 0 0 0 0 0 6.6243 0.4161 -0.4146 O 0 0 0 0 0 0 2.4251 -1.6378 -1.1822 C 0 0 0 0 0 0 2.9415 -2.5996 -1.2782 H 0 0 0 0 0 0 2.2248 -1.3184 -2.2131 H 0 0 0 0 0 0 1.0826 -1.7776 -0.3830 C 0 0 2 0 0 0 0.2667 -0.4645 -0.5285 C 0 0 0 0 0 0 -0.0290 -0.3062 -1.5722 H 0 0 0 0 0 0 0.8199 0.4240 -0.2161 H 0 0 0 0 0 0 -0.6463 -0.4901 0.0763 H 0 0 0 0 0 0 1.3641 -2.0591 1.1535 C 0 0 1 0 0 0 0.4290 -1.9229 1.7167 H 0 0 0 0 0 0 1.7587 -3.5312 1.3978 C 0 0 0 0 0 0 2.3031 -3.9292 2.7458 C 0 0 0 0 0 0 3.3208 -3.5534 2.8841 H 0 0 0 0 0 0 2.3480 -5.0175 2.8682 H 0 0 0 0 0 0 1.6586 -3.5516 3.5458 H 0 0 0 0 0 0 1.5607 -4.4969 0.4802 C 0 0 0 0 0 0 1.8497 -5.5222 0.7032 H 0 0 0 0 0 0 0.9062 -4.3006 -0.8519 C 0 0 0 0 0 0 0.1564 -5.0899 -0.9863 H 0 0 0 0 0 0 1.6637 -4.4418 -1.6312 H 0 0 0 0 0 0 0.2393 -2.9315 -0.9992 C 0 0 1 0 0 0 -1.0511 -3.0051 -0.3812 O 0 0 0 0 0 0 -1.6041 -2.3047 -0.7664 H 0 0 0 0 0 0 0.0645 -2.7498 -2.0675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 1 0 0 0 1 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 2 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 31 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 36 37 1 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 M END > 178 > SA149_8.1 > 0 > 0 > 0 > 0 > 0 > 3 > 0 > 0 > 264.321 > 6.467 > 455.992 > 272.913 > 121.988 > 61.090 > 0.000 > 822.839 > 2.000 > 6.400 > 0.0508270 > 0.0198490 > 0.9312890 > 25.433 > 8.011 > 15.068 > 10.633 > 1.054 > -2.200 > -2.407 > -2.935 > 690.375 > -0.555 > 331.452 > -3.265 > 9.559 > -0.012 > 6 > -0.341 > 3 > 83.934 > 0.000 > 0.000 > 77.140 > 4 > 0 > 0 > 13 > 0 > 13 > 8 > 19 > 0.907639 $$$$ SA149_9 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.3935 -1.0056 2.3974 C 0 0 2 0 0 0 2.2216 0.0732 2.4986 H 0 0 0 0 0 0 3.5168 -1.2489 1.3577 C 0 0 1 0 0 0 3.8232 -2.3045 1.3928 H 0 0 0 0 0 0 3.1574 -0.8426 -0.0806 C 0 0 1 0 0 0 2.7112 0.1583 -0.0918 H 0 0 0 0 0 0 2.7906 -1.4753 3.6820 O 0 0 0 0 0 0 1.9824 -1.5951 4.2101 H 0 0 0 0 0 0 4.4125 -0.7528 -0.7644 O 0 0 0 0 0 0 5.3583 -0.3308 0.1259 C 0 0 0 0 0 0 4.7857 -0.4607 1.4811 C 0 0 0 0 0 0 5.3647 0.0923 2.5482 C 0 0 0 0 0 0 4.9361 -0.0064 3.5404 H 0 0 0 0 0 0 6.2945 0.6477 2.4626 H 0 0 0 0 0 0 6.4794 0.0576 -0.1568 O 0 0 0 0 0 0 2.2781 -1.8507 -0.7733 C 0 0 0 0 0 0 2.6610 -2.8713 -0.7536 H 0 0 0 0 0 0 1.0194 -1.6541 -1.2241 C 0 0 0 0 0 0 0.3665 -0.3050 -1.3797 C 0 0 0 0 0 0 -0.0875 -0.2251 -2.3738 H 0 0 0 0 0 0 1.0646 0.5301 -1.2935 H 0 0 0 0 0 0 -0.4210 -0.1730 -0.6311 H 0 0 0 0 0 0 0.8408 -2.9636 1.7905 C 0 0 0 0 0 0 1.7629 -4.0847 2.1980 C 0 0 0 0 0 0 2.5402 -3.7718 2.8976 H 0 0 0 0 0 0 2.2606 -4.5201 1.3269 H 0 0 0 0 0 0 1.1926 -4.8740 2.6995 H 0 0 0 0 0 0 1.0832 -1.6516 2.0054 C 0 0 0 0 0 0 0.3295 -0.9345 1.6803 H 0 0 0 0 0 0 -0.3868 -3.3951 1.0011 C 0 0 0 0 0 0 -1.1254 -2.5863 0.9371 H 0 0 0 0 0 0 -0.8786 -4.2028 1.5585 H 0 0 0 0 0 0 -0.0553 -3.9016 -0.4210 C 0 0 0 0 0 0 -0.8730 -4.5646 -0.7377 H 0 0 0 0 0 0 0.8274 -4.5525 -0.4154 H 0 0 0 0 0 0 0.0946 -2.8233 -1.5200 C 0 0 2 0 0 0 -0.9121 -2.4384 -1.7267 H 0 0 0 0 0 0 0.5318 -3.4653 -2.7172 O 0 0 0 0 0 0 0.8391 -2.7709 -3.3243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 1 0 0 0 1 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 2 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 1 0 0 0 23 28 2 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 M END > 179 > SA149_9.1 > 0 > 0 > 0 > 0 > 0 > 3 > 0 > 0 > 264.321 > 7.481 > 460.566 > 276.783 > 138.834 > 44.949 > 0.000 > 840.360 > 2.000 > 6.400 > 0.0666030 > 0.0196520 > 0.9350830 > 25.980 > 8.209 > 15.548 > 10.649 > 1.025 > -2.267 > -2.057 > -2.797 > 477.902 > -0.676 > 222.717 > -3.632 > 9.965 > 0.037 > 7 > -0.299 > 2 > 80.900 > 0.000 > 0.000 > 80.506 > 4 > 0 > 1 > 13 > 0 > 5 > 6 > 19 > 0.333897 $$$$ SA149_10 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.2870 -0.8751 2.1489 C 0 0 2 0 0 0 2.1367 0.2112 2.1172 H 0 0 0 0 0 0 3.4960 -1.2541 1.2612 C 0 0 1 0 0 0 3.7560 -2.3112 1.4087 H 0 0 0 0 0 0 3.3246 -0.9558 -0.2377 C 0 0 1 0 0 0 2.8998 0.0430 -0.3840 H 0 0 0 0 0 0 2.5324 -1.2108 3.5119 O 0 0 0 0 0 0 1.6717 -1.2345 3.9647 H 0 0 0 0 0 0 4.6771 -0.8790 -0.7451 O 0 0 0 0 0 0 5.5111 -0.4300 0.2323 C 0 0 0 0 0 0 4.7668 -0.4870 1.5019 C 0 0 0 0 0 0 5.2358 0.1061 2.6023 C 0 0 0 0 0 0 4.6961 0.0714 3.5428 H 0 0 0 0 0 0 6.1857 0.6338 2.5994 H 0 0 0 0 0 0 6.6665 -0.0719 0.0753 O 0 0 0 0 0 0 2.5741 -2.0227 -1.0768 C 0 0 0 0 0 0 2.6653 -2.9879 -0.5662 H 0 0 0 0 0 0 3.1050 -2.1648 -2.0288 H 0 0 0 0 0 0 1.1141 -1.7690 -1.4404 C 0 0 0 0 0 0 0.7465 -2.8587 1.6500 C 0 0 0 0 0 0 1.5899 -3.9402 2.2770 C 0 0 0 0 0 0 2.3567 -3.5581 2.9529 H 0 0 0 0 0 0 2.0978 -4.5344 1.5121 H 0 0 0 0 0 0 0.9571 -4.6100 2.8693 H 0 0 0 0 0 0 1.0142 -1.5378 1.7004 C 0 0 0 0 0 0 0.3108 -0.8531 1.2272 H 0 0 0 0 0 0 -0.4351 -3.3543 0.8408 C 0 0 0 0 0 0 -1.1670 -2.5567 0.6628 H 0 0 0 0 0 0 -0.9620 -4.1145 1.4315 H 0 0 0 0 0 0 0.0025 -3.9680 -0.4982 C 0 0 0 0 0 0 -0.7831 -4.6675 -0.8182 H 0 0 0 0 0 0 0.8881 -4.6037 -0.3784 H 0 0 0 0 0 0 0.2207 -2.9810 -1.6606 C 0 0 2 0 0 0 -0.7749 -2.6485 -1.9827 H 0 0 0 0 0 0 0.7586 -3.7258 -2.7565 O 0 0 0 0 0 0 0.9068 -3.0951 -3.4820 H 0 0 0 0 0 0 0.6060 -0.5386 -1.6463 C 0 0 0 0 0 0 1.1960 0.3674 -1.5720 H 0 0 0 0 0 0 -0.4332 -0.3945 -1.9310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 1 0 0 0 1 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 2 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 33 1 0 0 0 19 37 2 0 0 0 20 21 1 0 0 0 20 25 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M END > 180 > SA149_10.1 > 0 > 0 > 0 > 0 > 0 > 3 > 0 > 0 > 264.321 > 7.534 > 470.586 > 273.516 > 135.747 > 61.324 > 0.000 > 843.520 > 2.000 > 6.400 > 0.0672820 > 0.0192330 > 0.9174650 > 26.263 > 8.203 > 15.625 > 10.763 > 1.067 > -2.415 > -1.992 > -3.160 > 511.229 > -0.692 > 239.551 > -3.517 > 10.086 > -0.005 > 6 > -0.308 > 3 > 81.673 > 0.000 > 0.000 > 79.152 > 4 > 0 > 0 > 13 > 0 > 5 > 7 > 19 > 0.309129 $$$$ SA149_11 3D Structure written by MMmdl. 42 41 0 0 1 0 999 V2000 1.4318 1.1700 -1.3074 C 0 0 0 0 0 0 1.5050 0.8068 -2.3330 H 0 0 0 0 0 0 0.0510 1.6389 -0.9360 C 0 0 0 0 0 0 0.0209 2.1609 0.0216 H 0 0 0 0 0 0 -1.0114 0.5332 -0.9981 C 0 0 0 0 0 0 -0.8106 -0.1345 -1.8485 H 0 0 0 0 0 0 -1.9732 1.0040 -1.2493 H 0 0 0 0 0 0 -1.2218 -0.3077 0.2849 C 0 0 2 0 0 0 -2.2546 -1.2599 -0.0220 O 0 0 0 0 0 0 -1.8894 -1.9059 -0.6490 H 0 0 0 0 0 0 -1.7885 0.5577 1.4193 C 0 0 0 0 0 0 -2.1196 -0.0630 2.2608 H 0 0 0 0 0 0 -2.6788 1.1027 1.0836 H 0 0 0 0 0 0 -1.0642 1.2868 1.7950 H 0 0 0 0 0 0 0.0036 -1.1120 0.6538 C 0 0 0 0 0 0 0.4500 -1.6900 -0.1542 H 0 0 0 0 0 0 -0.2196 2.3982 -1.6824 H 0 0 0 0 0 0 0.5999 -1.1881 1.8517 C 0 0 0 0 0 0 1.4845 -1.8025 1.9842 H 0 0 0 0 0 0 0.2378 -0.6538 2.7224 H 0 0 0 0 0 0 3.6631 -1.7597 -0.9493 C 0 0 0 0 0 0 3.1067 -1.7096 -1.8847 H 0 0 0 0 0 0 3.5653 -2.8842 -0.2133 C 0 0 0 0 0 0 2.6828 -4.0202 -0.6594 C 0 0 0 0 0 0 1.9301 -4.2370 0.1058 H 0 0 0 0 0 0 3.2800 -4.9225 -0.8264 H 0 0 0 0 0 0 2.1522 -3.7949 -1.5906 H 0 0 0 0 0 0 4.3046 -3.1412 1.0706 C 0 0 0 0 0 0 5.0187 -2.3548 1.3258 H 0 0 0 0 0 0 4.8732 -4.0745 0.9954 H 0 0 0 0 0 0 3.5982 -3.2362 1.9014 H 0 0 0 0 0 0 4.4814 -0.5362 -0.6301 C 0 0 0 0 0 0 5.4702 -0.6693 -1.0863 H 0 0 0 0 0 0 4.6376 -0.4278 0.4473 H 0 0 0 0 0 0 3.8811 0.7659 -1.1870 C 0 0 0 0 0 0 3.7816 0.6726 -2.2771 H 0 0 0 0 0 0 4.6063 1.5762 -1.0340 H 0 0 0 0 0 0 2.5594 1.1946 -0.5683 C 0 0 0 0 0 0 2.6482 1.6838 0.8520 C 0 0 0 0 0 0 1.6904 2.0072 1.2638 H 0 0 0 0 0 0 3.3339 2.5354 0.9135 H 0 0 0 0 0 0 3.0244 0.8924 1.5075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 38 2 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 15 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 21 32 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 M END > 181 > SA149_11.1 > 3 > 0 > 0 > 0 > 0 > 8 > 0 > 0 > 222.370 > 2.254 > 475.758 > 409.581 > 40.972 > 25.206 > 0.000 > 888.281 > 1.000 > 0.750 > 0.0057170 > 0.0015760 > 0.9393180 > 24.499 > 7.623 > 9.034 > 1.753 > 4.241 > -3.294 > -3.324 > -2.634 > 4049.172 > -0.228 > 2243.061 > -1.418 > 9.441 > -0.959 > 7 > 0.540 > 3 > 100.000 > 0.000 > 0.000 > 20.715 > 1 > 0 > 1 > 0 > 0 > 0 > 0 > 16 > 4.32163 $$$$ SA149_12 3D Structure written by MMmdl. 88 92 0 0 1 0 999 V2000 1.6739 0.0888 0.3357 C 0 0 2 0 0 0 2.6045 0.0357 1.6092 C 0 0 0 0 0 0 3.5579 -0.4604 1.4413 H 0 0 0 0 0 0 2.1247 -0.5173 2.4272 H 0 0 0 0 0 0 2.8159 1.0436 1.9862 H 0 0 0 0 0 0 0.3858 0.7672 0.9085 C 0 0 0 0 0 0 0.4804 1.8597 0.8860 H 0 0 0 0 0 0 0.2935 0.5437 1.9810 H 0 0 0 0 0 0 -0.9337 0.3481 0.2817 C 0 0 0 0 0 0 -1.0354 0.7503 -0.7295 H 0 0 0 0 0 0 -1.7428 0.7956 0.8733 H 0 0 0 0 0 0 -1.0874 -1.1677 0.2980 C 0 0 2 0 0 0 -2.0922 -1.4196 -0.0640 H 0 0 0 0 0 0 -1.0174 -1.6080 1.6549 O 0 0 0 0 0 0 -1.3792 -2.5092 1.6935 H 0 0 0 0 0 0 -0.0066 -1.8523 -0.5766 C 0 0 0 0 0 0 -0.3521 -1.5718 -2.0577 C 0 0 0 0 0 0 -0.2209 -0.5284 -2.3297 H 0 0 0 0 0 0 -1.4013 -1.8203 -2.2624 H 0 0 0 0 0 0 0.2356 -2.1789 -2.7522 H 0 0 0 0 0 0 -0.1181 -3.3938 -0.4093 C 0 0 0 0 0 0 0.1524 -3.7177 0.6014 H 0 0 0 0 0 0 0.5417 -3.9220 -1.1066 H 0 0 0 0 0 0 -1.1409 -3.7367 -0.6042 H 0 0 0 0 0 0 1.4494 -1.3991 -0.1299 C 0 0 1 0 0 0 1.6031 -1.9791 0.7947 H 0 0 0 0 0 0 2.5486 -1.9318 -1.0755 C 0 0 0 0 0 0 2.1691 -2.0610 -2.0846 H 0 0 0 0 0 0 2.8063 -2.9523 -0.7589 H 0 0 0 0 0 0 3.8436 -1.1307 -1.1362 C 0 0 0 0 0 0 4.5182 -1.5942 -1.8676 H 0 0 0 0 0 0 4.3709 -1.2911 -0.1894 H 0 0 0 0 0 0 3.6980 0.3936 -1.4429 C 0 0 2 0 0 0 4.9369 1.0323 -0.7342 C 0 0 0 0 0 0 5.0501 2.0844 -0.9852 H 0 0 0 0 0 0 5.8674 0.5120 -0.9871 H 0 0 0 0 0 0 4.8603 0.9821 0.3562 H 0 0 0 0 0 0 2.4118 1.0094 -0.7361 C 0 0 1 0 0 0 2.7903 1.8328 -0.1126 H 0 0 0 0 0 0 3.7675 0.6949 -3.0386 C 0 0 1 0 0 0 2.9824 -0.3900 -3.8531 C 0 0 0 0 0 0 3.4441 -1.3787 -3.7761 H 0 0 0 0 0 0 2.9584 -0.1691 -4.9266 H 0 0 0 0 0 0 1.9411 -0.4601 -3.5386 H 0 0 0 0 0 0 3.2168 2.1059 -3.5060 C 0 0 1 0 0 0 2.4656 1.8135 -4.2646 H 0 0 0 0 0 0 2.2504 2.8163 -2.5542 C 0 0 2 0 0 0 1.4869 3.3055 -3.1786 H 0 0 0 0 0 0 2.8000 3.9154 -1.6685 C 0 0 0 0 0 0 2.6883 4.8742 -2.1771 H 0 0 0 0 0 0 3.8467 3.7681 -1.4088 H 0 0 0 0 0 0 2.2304 4.0186 -0.7380 H 0 0 0 0 0 0 1.4947 1.7606 -1.7204 C 0 0 0 0 0 0 0.9914 1.0696 -2.3928 H 0 0 0 0 0 0 0.6962 2.2871 -1.1888 H 0 0 0 0 0 0 5.1999 0.6883 -3.6319 C 0 0 0 0 0 0 5.5568 -0.3197 -3.8696 H 0 0 0 0 0 0 5.9419 1.1353 -2.9702 H 0 0 0 0 0 0 5.1292 1.5604 -4.8796 C 0 0 0 0 0 0 4.6519 1.0196 -5.7049 H 0 0 0 0 0 0 6.1377 1.8110 -5.2168 H 0 0 0 0 0 0 4.2579 2.7759 -4.4719 C 0 0 2 0 0 0 3.6534 3.0474 -5.3530 H 0 0 0 0 0 0 5.1342 4.0570 -4.2454 C 0 0 2 0 0 0 5.6680 4.4868 -5.6521 C 0 0 0 0 0 0 4.8402 4.8467 -6.2747 H 0 0 0 0 0 0 6.1689 3.6748 -6.1848 H 0 0 0 0 0 0 6.3909 5.3069 -5.6066 H 0 0 0 0 0 0 6.2932 3.9225 -3.2645 C 0 0 0 0 0 0 7.1572 3.3863 -3.6680 H 0 0 0 0 0 0 5.9697 3.4049 -2.3608 H 0 0 0 0 0 0 6.6328 5.3557 -2.8821 C 0 0 0 0 0 0 7.5111 5.7133 -3.4324 H 0 0 0 0 0 0 6.8877 5.4221 -1.8224 H 0 0 0 0 0 0 5.3965 6.1607 -3.2893 C 0 0 2 0 0 0 5.6674 6.7176 -4.1975 H 0 0 0 0 0 0 4.9073 7.2501 -2.2997 C 0 0 0 0 0 0 4.7101 6.7930 -0.8542 C 0 0 0 0 0 0 5.6350 6.4118 -0.4119 H 0 0 0 0 0 0 3.9366 6.0360 -0.7520 H 0 0 0 0 0 0 4.4197 7.6432 -0.2240 H 0 0 0 0 0 0 3.6134 7.8991 -2.8083 C 0 0 0 0 0 0 3.7455 8.2900 -3.8238 H 0 0 0 0 0 0 3.3353 8.7565 -2.1844 H 0 0 0 0 0 0 2.7774 7.1936 -2.8173 H 0 0 0 0 0 0 5.9178 8.2751 -2.2382 O 0 0 0 0 0 0 5.9364 8.7363 -3.0946 H 0 0 0 0 0 0 4.4084 5.1882 -3.7113 O 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 25 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 38 1 0 0 0 33 40 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 38 39 1 0 0 0 38 53 1 0 0 0 40 41 1 0 0 0 40 45 1 0 0 0 40 56 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 62 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 53 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 59 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 59 62 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 64 65 1 0 0 0 64 69 1 0 0 0 64 88 1 0 0 0 65 66 1 0 0 0 65 67 1 0 0 0 65 68 1 0 0 0 69 70 1 0 0 0 69 71 1 0 0 0 69 72 1 0 0 0 72 73 1 0 0 0 72 74 1 0 0 0 72 75 1 0 0 0 75 76 1 0 0 0 75 77 1 0 0 0 75 88 1 0 0 0 77 78 1 0 0 0 77 82 1 0 0 0 77 86 1 0 0 0 78 79 1 0 0 0 78 80 1 0 0 0 78 81 1 0 0 0 82 83 1 0 0 0 82 84 1 0 0 0 82 85 1 0 0 0 86 87 1 0 0 0 M END > 182 > SA149_12.1 > 3 > 0 > 0 > 0 > 0 > 3 > 0 > 0 > 474.766 > 3.247 > 697.193 > 629.250 > 67.942 > 0.000 > 0.000 > 1456.150 > 2.000 > 3.200 > 0.0072390 > 0.0064910 > 0.8911470 > 50.195 > 12.521 > 21.214 > 7.279 > 6.455 > -7.111 > -7.451 > -3.293 > 2246.991 > -0.188 > 1186.832 > -2.484 > 10.399 > -2.398 > 3 > 1.774 > 1 > 100.000 > 0.000 > 0.000 > 43.955 > 3 > 1 > 1 > 22 > 0 > 22 > 21 > 34 > 0.000121 $$$$ SA149_13 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.3080 0.7352 -0.0124 C 0 0 0 0 0 0 0.1085 1.3567 -0.3614 C 0 0 0 0 0 0 0.0753 2.6795 -0.7293 O 0 0 0 0 0 0 0.9983 3.0290 -0.6814 H 0 0 0 0 0 0 -1.0791 0.6186 -0.3386 C 0 0 0 0 0 0 -2.2723 1.2341 -0.6363 O 0 0 0 0 0 0 -2.5062 1.1901 -2.0432 C 0 0 0 0 0 0 -3.4811 1.6485 -2.2343 H 0 0 0 0 0 0 -2.5410 0.1581 -2.4100 H 0 0 0 0 0 0 -1.7511 1.7624 -2.5924 H 0 0 0 0 0 0 -1.0763 -0.7320 0.0591 C 0 0 0 0 0 0 -2.2952 -1.3598 0.0682 O 0 0 0 0 0 0 -2.3378 -2.7065 0.5214 C 0 0 0 0 0 0 -3.3811 -3.0354 0.4938 H 0 0 0 0 0 0 -1.9908 -2.7872 1.5568 H 0 0 0 0 0 0 -1.7647 -3.3630 -0.1415 H 0 0 0 0 0 0 0.1388 -1.3382 0.4017 C 0 0 0 0 0 0 0.1922 -2.3791 0.7044 H 0 0 0 0 0 0 1.3268 -0.6022 0.3635 C 0 0 0 0 0 0 2.4833 -1.2566 0.7115 O 0 0 0 0 0 0 3.6768 -0.5463 0.7004 C 0 0 0 0 0 0 4.8560 -1.3458 1.0891 C 0 0 0 0 0 0 3.7806 0.7430 0.3516 C 0 0 0 0 0 0 4.7141 1.2905 0.3227 H 0 0 0 0 0 0 2.5680 1.4731 -0.0313 C 0 0 0 0 0 0 2.5766 2.6560 -0.3589 O 0 0 0 0 0 0 4.9958 -2.6633 0.6256 C 0 0 0 0 0 0 4.2476 -3.0941 -0.0376 H 0 0 0 0 0 0 6.0961 -3.4507 0.9952 C 0 0 0 0 0 0 6.1533 -4.4611 0.6034 H 0 0 0 0 0 0 7.0748 -2.9342 1.8432 C 0 0 0 0 0 0 8.1912 -3.5922 2.2832 O 0 0 0 0 0 0 8.3709 -4.9307 1.8358 C 0 0 0 0 0 0 9.2993 -5.3081 2.2750 H 0 0 0 0 0 0 8.4766 -4.9716 0.7467 H 0 0 0 0 0 0 7.5541 -5.5743 2.1789 H 0 0 0 0 0 0 6.9398 -1.6264 2.3152 C 0 0 0 0 0 0 7.6942 -1.2161 2.9827 H 0 0 0 0 0 0 5.8421 -0.8392 1.9462 C 0 0 0 0 0 0 5.7662 0.1671 2.3520 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 11 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 27 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 2 0 0 0 31 32 1 0 0 0 31 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 37 38 1 0 0 0 37 39 2 0 0 0 39 40 1 0 0 0 M END > 183 > SA149_13.1 > 0 > 0 > 0 > 0 > 0 > 4 > 0 > 0 > 328.321 > 8.812 > 574.061 > 268.198 > 79.640 > 226.224 > 0.000 > 998.787 > 0.000 > 4.500 > 0.0777400 > 0.0000000 > 0.8417600 > 33.409 > 9.625 > 14.113 > 6.731 > 3.333 > -4.088 > -4.917 > -5.171 > 1740.508 > -0.427 > 900.518 > -1.806 > 9.085 > 0.887 > 4 > 0.144 > 3 > 100.000 > 0.000 > 0.000 > 76.617 > 6 > 0 > 0 > 16 > 0 > 16 > 0 > 24 > 0.418534 $$$$ SA149_14 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.5626 0.6968 0.1462 C 0 0 0 0 0 0 0.5895 1.3113 -0.6397 C 0 0 0 0 0 0 0.7346 2.3234 -1.0067 H 0 0 0 0 0 0 -0.5784 0.6172 -0.9539 C 0 0 0 0 0 0 -1.5050 1.2579 -1.7241 O 0 0 0 0 0 0 -2.2629 0.6657 -1.8630 H 0 0 0 0 0 0 -0.7902 -0.6827 -0.4965 C 0 0 0 0 0 0 -1.6959 -1.2303 -0.7360 H 0 0 0 0 0 0 0.1873 -1.2881 0.2871 C 0 0 0 0 0 0 -0.0442 -2.5657 0.7252 O 0 0 0 0 0 0 0.7394 -2.8401 1.2621 H 0 0 0 0 0 0 1.3593 -0.5984 0.6066 C 0 0 0 0 0 0 2.3919 -1.2180 1.4306 C 0 0 0 0 0 0 3.5860 -0.4183 1.7231 C 0 0 0 0 0 0 4.3394 -0.8737 2.3529 H 0 0 0 0 0 0 3.6761 0.8197 1.2186 C 0 0 0 0 0 0 4.8402 1.6890 1.4834 C 0 0 0 0 0 0 2.6954 1.4147 0.4345 O 0 0 0 0 0 0 2.2353 -2.3620 1.8470 O 0 0 0 0 0 0 6.1547 1.1997 1.4600 C 0 0 0 0 0 0 6.3537 0.1522 1.2430 H 0 0 0 0 0 0 7.2478 2.0478 1.6960 C 0 0 0 0 0 0 8.2428 1.6156 1.6643 H 0 0 0 0 0 0 7.0435 3.4032 1.9532 C 0 0 0 0 0 0 8.0160 4.3352 2.1954 O 0 0 0 0 0 0 9.3623 3.8761 2.2009 C 0 0 0 0 0 0 10.0070 4.7340 2.4152 H 0 0 0 0 0 0 9.6483 3.4813 1.2204 H 0 0 0 0 0 0 9.5231 3.1334 2.9893 H 0 0 0 0 0 0 5.7389 3.8999 1.9695 C 0 0 0 0 0 0 5.5651 4.9554 2.1639 H 0 0 0 0 0 0 4.6487 3.0549 1.7353 C 0 0 0 0 0 0 3.6466 3.4786 1.7568 H 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 2 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 20 2 0 0 0 17 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 32 33 1 0 0 0 M END > 184 > SA149_14.1 > 0 > 0 > 0 > 0 > 0 > 3 > 0 > -1 > 284.268 > 4.162 > 516.445 > 92.912 > 144.690 > 278.842 > 0.000 > 871.330 > 1.000 > 3.750 > 0.0198770 > 0.0072610 > 0.8542720 > 29.453 > 9.469 > 13.437 > 8.339 > 2.501 > -3.876 > -4.447 > -5.220 > 420.539 > -0.939 > 193.967 > -2.916 > 9.213 > 0.852 > 3 > 0.147 > 3 > 88.549 > 0.000 > 0.000 > 84.403 > 5 > 0 > 0 > 16 > 0 > 16 > 0 > 21 > 0.045893 $$$$ SA149_15 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.5891 0.6500 0.1699 C 0 0 0 0 0 0 0.5897 1.2333 -0.6084 C 0 0 0 0 0 0 0.7135 2.2474 -0.9807 H 0 0 0 0 0 0 -0.5776 0.5212 -0.9155 C 0 0 0 0 0 0 -1.4765 1.2097 -1.6844 O 0 0 0 0 0 0 -2.6830 0.5366 -2.0237 C 0 0 0 0 0 0 -3.2856 1.2177 -2.6323 H 0 0 0 0 0 0 -3.2625 0.2894 -1.1280 H 0 0 0 0 0 0 -2.4813 -0.3565 -2.6243 H 0 0 0 0 0 0 -0.7371 -0.7829 -0.4374 C 0 0 0 0 0 0 -1.6229 -1.3717 -0.6500 H 0 0 0 0 0 0 0.2655 -1.3603 0.3396 C 0 0 0 0 0 0 0.0686 -2.6405 0.7883 O 0 0 0 0 0 0 0.8644 -2.8939 1.3176 H 0 0 0 0 0 0 1.4237 -0.6441 0.6412 C 0 0 0 0 0 0 2.4807 -1.2335 1.4561 C 0 0 0 0 0 0 3.6591 -0.4048 1.7269 C 0 0 0 0 0 0 4.4321 -0.8380 2.3487 H 0 0 0 0 0 0 3.7128 0.8307 1.2115 C 0 0 0 0 0 0 4.8626 1.7247 1.4528 C 0 0 0 0 0 0 2.7075 1.3979 0.4381 O 0 0 0 0 0 0 2.3572 -2.3778 1.8824 O 0 0 0 0 0 0 6.1863 1.2567 1.3997 C 0 0 0 0 0 0 6.3982 0.2138 1.1736 H 0 0 0 0 0 0 7.2641 2.1227 1.6186 C 0 0 0 0 0 0 8.2760 1.7317 1.5707 H 0 0 0 0 0 0 7.0205 3.4661 1.8848 C 0 0 0 0 0 0 8.0412 4.3452 2.1037 O 0 0 0 0 0 0 8.8818 3.8607 2.0571 H 0 0 0 0 0 0 5.7207 3.9545 1.9318 C 0 0 0 0 0 0 5.5405 5.0060 2.1356 H 0 0 0 0 0 0 4.6459 3.0878 1.7139 C 0 0 0 0 0 0 3.6351 3.4884 1.7564 H 0 0 0 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 2 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 22 2 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 23 2 0 0 0 20 32 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 32 33 1 0 0 0 M END > 185 > SA149_15.1 > 0 > 0 > 0 > 0 > 0 > 3 > 0 > -1 > 284.268 > 3.627 > 512.892 > 92.518 > 144.732 > 275.643 > 0.000 > 868.737 > 1.000 > 3.750 > 0.0151450 > 0.0073120 > 0.8584820 > 29.319 > 9.441 > 13.332 > 8.309 > 2.482 > -3.814 > -4.447 > -5.136 > 420.155 > -0.927 > 193.776 > -2.928 > 9.170 > 0.851 > 3 > 0.142 > 3 > 88.432 > 0.000 > 0.000 > 84.471 > 5 > 0 > 0 > 16 > 0 > 16 > 0 > 21 > 0.051523 $$$$ SA149_16 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.5498 0.6223 0.1475 C 0 0 0 0 0 0 0.5654 1.2189 -0.6399 C 0 0 0 0 0 0 0.7108 2.2279 -1.0182 H 0 0 0 0 0 0 -0.6134 0.5266 -0.9484 C 0 0 0 0 0 0 -1.4952 1.2263 -1.7270 O 0 0 0 0 0 0 -2.7100 0.5714 -2.0722 C 0 0 0 0 0 0 -3.2959 1.2587 -2.6902 H 0 0 0 0 0 0 -3.3010 0.3398 -1.1800 H 0 0 0 0 0 0 -2.5185 -0.3288 -2.6656 H 0 0 0 0 0 0 -0.7996 -0.7709 -0.4621 C 0 0 0 0 0 0 -1.6952 -1.3445 -0.6751 H 0 0 0 0 0 0 0.1881 -1.3614 0.3241 C 0 0 0 0 0 0 -0.0350 -2.6346 0.7807 O 0 0 0 0 0 0 0.7530 -2.8988 1.3161 H 0 0 0 0 0 0 1.3580 -0.6649 0.6268 C 0 0 0 0 0 0 2.3999 -1.2685 1.4509 C 0 0 0 0 0 0 3.5935 -0.4599 1.7204 C 0 0 0 0 0 0 4.3559 -0.9033 2.3480 H 0 0 0 0 0 0 3.6724 0.7713 1.1975 C 0 0 0 0 0 0 4.8364 1.6481 1.4366 C 0 0 0 0 0 0 2.6804 1.3513 0.4161 O 0 0 0 0 0 0 2.2515 -2.4068 1.8852 O 0 0 0 0 0 0 6.1522 1.1631 1.3956 C 0 0 0 0 0 0 6.3506 0.1146 1.1831 H 0 0 0 0 0 0 7.2457 2.0167 1.6072 C 0 0 0 0 0 0 8.2417 1.5878 1.5626 H 0 0 0 0 0 0 7.0407 3.3733 1.8574 C 0 0 0 0 0 0 8.0136 4.3105 2.0767 O 0 0 0 0 0 0 9.3616 3.8564 2.0620 C 0 0 0 0 0 0 10.0067 4.7181 2.2588 H 0 0 0 0 0 0 9.6319 3.4554 1.0795 H 0 0 0 0 0 0 9.5389 3.1199 2.8528 H 0 0 0 0 0 0 5.7346 3.8655 1.8912 C 0 0 0 0 0 0 5.5607 4.9220 2.0807 H 0 0 0 0 0 0 4.6436 3.0150 1.6807 C 0 0 0 0 0 0 3.6404 3.4351 1.7149 H 0 0 0 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 2 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 22 2 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 23 2 0 0 0 20 35 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 33 34 1 0 0 0 33 35 2 0 0 0 35 36 1 0 0 0 M END > 186 > SA149_16.1 > 0 > 0 > 0 > 0 > 0 > 3 > 0 > 0 > 298.295 > 4.191 > 537.927 > 185.427 > 90.287 > 262.214 > 0.000 > 922.016 > 0.000 > 3.750 > 0.0190540 > 0.0000000 > 0.8516620 > 31.323 > 9.235 > 12.332 > 6.443 > 3.166 > -3.959 > -4.627 > -5.183 > 1379.458 > -0.447 > 700.420 > -1.972 > 9.145 > 0.821 > 3 > 0.164 > 3 > 100.000 > 0.000 > 0.000 > 70.217 > 5 > 0 > 0 > 16 > 0 > 16 > 0 > 22 > 0.349834 $$$$ SA149_17 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.8121 0.7845 0.3137 C 0 0 2 0 0 0 2.7757 1.0640 1.5045 C 0 0 0 0 0 0 3.7857 0.6758 1.3335 H 0 0 0 0 0 0 2.3998 0.6175 2.4322 H 0 0 0 0 0 0 2.8830 2.1419 1.6800 H 0 0 0 0 0 0 0.4799 1.5043 0.6771 C 0 0 0 0 0 0 0.6033 2.5889 0.7615 H 0 0 0 0 0 0 0.1695 1.1832 1.6825 H 0 0 0 0 0 0 -0.6649 1.1960 -0.2757 C 0 0 0 0 0 0 -0.4427 1.5575 -1.2847 H 0 0 0 0 0 0 -1.5622 1.7320 0.0558 H 0 0 0 0 0 0 -0.9548 -0.2978 -0.2810 C 0 0 0 0 0 0 -1.8048 -0.4958 -0.9466 H 0 0 0 0 0 0 -1.2849 -0.5920 0.7248 H 0 0 0 0 0 0 0.2703 -1.1519 -0.6938 C 0 0 0 0 0 0 0.4706 -1.0116 -2.2155 C 0 0 0 0 0 0 0.7478 -0.0000 -2.5173 H 0 0 0 0 0 0 -0.4570 -1.2510 -2.7506 H 0 0 0 0 0 0 1.2235 -1.7075 -2.5932 H 0 0 0 0 0 0 -0.1053 -2.6326 -0.4316 C 0 0 0 0 0 0 -0.2344 -2.8276 0.6389 H 0 0 0 0 0 0 0.6563 -3.3215 -0.8099 H 0 0 0 0 0 0 -1.0477 -2.8934 -0.9280 H 0 0 0 0 0 0 1.5169 -0.7523 0.1959 C 0 0 1 0 0 0 1.2340 -1.0747 1.2117 H 0 0 0 0 0 0 2.8141 -1.5100 -0.1104 C 0 0 0 0 0 0 2.6387 -2.5836 -0.2356 H 0 0 0 0 0 0 3.4637 -1.4539 0.7734 H 0 0 0 0 0 0 3.6004 -0.9820 -1.3040 C 0 0 0 0 0 0 3.3365 -1.5942 -2.1737 H 0 0 0 0 0 0 4.6631 -1.1626 -1.0964 H 0 0 0 0 0 0 3.4245 0.4768 -1.6807 C 0 0 0 0 0 0 2.5429 1.3154 -0.9333 C 0 0 0 0 0 0 4.1344 0.9922 -2.8133 C 0 0 0 0 0 0 5.0752 0.1181 -3.6461 C 0 0 0 0 0 0 6.5227 0.6231 -3.6283 C 0 0 0 0 0 0 6.8739 0.7656 -2.6003 H 0 0 0 0 0 0 6.6471 1.5707 -4.1601 H 0 0 0 0 0 0 7.1851 -0.1056 -4.1090 H 0 0 0 0 0 0 4.5661 -0.0793 -5.0782 C 0 0 0 0 0 0 3.5376 -0.4573 -5.0777 H 0 0 0 0 0 0 5.1894 -0.8087 -5.6074 H 0 0 0 0 0 0 4.5823 0.8458 -5.6619 H 0 0 0 0 0 0 5.1244 -0.8864 -3.2177 H 0 0 0 0 0 0 3.9354 2.3373 -3.1502 C 0 0 0 0 0 0 4.5644 2.9119 -4.2241 O 0 0 0 0 0 0 4.2486 3.8392 -4.2165 H 0 0 0 0 0 0 3.0912 3.1562 -2.4110 C 0 0 0 0 0 0 2.9778 4.4593 -2.8199 O 0 0 0 0 0 0 2.3590 4.9148 -2.2229 H 0 0 0 0 0 0 2.4074 2.6650 -1.3118 C 0 0 0 0 0 0 1.7781 3.3420 -0.7471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 34 45 2 0 0 0 35 36 1 0 0 0 35 40 1 0 0 0 35 44 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 45 46 1 0 0 0 45 48 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 48 51 2 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M END > 187 > SA149_17.1 > 1 > 0 > 0 > 0 > 0 > 3 > 0 > 0 > 302.456 > 3.022 > 535.090 > 435.036 > 75.495 > 24.559 > 0.000 > 1018.041 > 2.000 > 1.500 > 0.0089730 > 0.0039640 > 0.9146370 > 32.896 > 9.101 > 14.201 > 5.432 > 4.289 > -4.676 > -4.881 > -3.030 > 1905.361 > -0.219 > 993.053 > -2.536 > 8.610 > -0.270 > 5 > 0.847 > 3 > 100.000 > 0.000 > 0.000 > 38.015 > 2 > 0 > 0 > 14 > 0 > 14 > 8 > 22 > 0.018531 $$$$ SA149_18 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.6191 0.7526 0.4034 C 0 0 2 0 0 0 2.4706 1.1266 1.6519 C 0 0 0 0 0 0 3.5179 0.8190 1.5586 H 0 0 0 0 0 0 2.0676 0.6637 2.5599 H 0 0 0 0 0 0 2.4782 2.2120 1.8132 H 0 0 0 0 0 0 0.2108 1.3611 0.6579 C 0 0 0 0 0 0 0.2371 2.4543 0.7155 H 0 0 0 0 0 0 -0.1388 1.0386 1.6498 H 0 0 0 0 0 0 -0.8360 0.9328 -0.3583 C 0 0 0 0 0 0 -0.5779 1.2902 -1.3603 H 0 0 0 0 0 0 -1.7964 1.3952 -0.1011 H 0 0 0 0 0 0 -0.9947 -0.5803 -0.3398 C 0 0 0 0 0 0 -1.7830 -0.8664 -1.0480 H 0 0 0 0 0 0 -1.3580 -0.8807 0.6526 H 0 0 0 0 0 0 0.3216 -1.3325 -0.6587 C 0 0 0 0 0 0 0.6015 -1.2050 -2.1689 C 0 0 0 0 0 0 0.8155 -0.1801 -2.4770 H 0 0 0 0 0 0 -0.2698 -1.5290 -2.7521 H 0 0 0 0 0 0 1.4292 -1.8449 -2.4845 H 0 0 0 0 0 0 0.0576 -2.8349 -0.3828 C 0 0 0 0 0 0 -0.1214 -3.0191 0.6824 H 0 0 0 0 0 0 0.8972 -3.4630 -0.6964 H 0 0 0 0 0 0 -0.8261 -3.1859 -0.9290 H 0 0 0 0 0 0 1.4762 -0.8112 0.2907 C 0 0 1 0 0 0 1.1687 -1.1476 1.2946 H 0 0 0 0 0 0 2.8547 -1.4580 0.0619 C 0 0 0 0 0 0 2.7796 -2.5436 -0.0588 H 0 0 0 0 0 0 3.4466 -1.3354 0.9788 H 0 0 0 0 0 0 3.6587 -0.8732 -1.0940 C 0 0 0 0 0 0 3.5046 -1.4934 -1.9846 H 0 0 0 0 0 0 4.7255 -0.9574 -0.8482 H 0 0 0 0 0 0 3.3583 0.5588 -1.4574 C 0 0 0 0 0 0 2.3814 1.3294 -0.7972 C 0 0 0 0 0 0 4.0850 1.1132 -2.5314 C 0 0 0 0 0 0 4.8276 0.4933 -3.0321 H 0 0 0 0 0 0 3.8774 2.4284 -2.9721 C 0 0 0 0 0 0 4.6735 2.9954 -4.1362 C 0 0 0 0 0 0 4.4229 2.2085 -5.4266 C 0 0 0 0 0 0 3.3532 2.1725 -5.6613 H 0 0 0 0 0 0 4.7848 1.1770 -5.3573 H 0 0 0 0 0 0 4.9352 2.6825 -6.2711 H 0 0 0 0 0 0 6.1702 3.0544 -3.8159 C 0 0 0 0 0 0 6.3518 3.6291 -2.9008 H 0 0 0 0 0 0 6.7188 3.5397 -4.6305 H 0 0 0 0 0 0 6.6005 2.0570 -3.6749 H 0 0 0 0 0 0 4.3535 4.0257 -4.3327 H 0 0 0 0 0 0 2.9202 3.1876 -2.2972 C 0 0 0 0 0 0 2.6980 4.4805 -2.6884 O 0 0 0 0 0 0 2.0043 4.8677 -2.1307 H 0 0 0 0 0 0 2.1907 2.6558 -1.2273 C 0 0 0 0 0 0 1.4760 3.2950 -0.7212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 33 50 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 36 37 1 0 0 0 36 47 1 0 0 0 37 38 1 0 0 0 37 42 1 0 0 0 37 46 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 47 48 1 0 0 0 47 50 2 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M END > 188 > SA149_18.1 > 2 > 0 > 0 > 0 > 0 > 2 > 0 > 1 > 286.456 > 1.813 > 547.453 > 474.821 > 44.265 > 28.368 > 0.000 > 1016.214 > 1.000 > 0.750 > 0.0032350 > 0.0013700 > 0.8929110 > 33.502 > 8.559 > 12.294 > 3.293 > 5.047 > -5.608 > -4.987 > -3.400 > 3768.250 > 0.073 > 2075.338 > -2.043 > 8.742 > -0.340 > 3 > 1.157 > 3 > 100.000 > 0.000 > 0.000 > 20.530 > 1 > 1 > 0 > 14 > 0 > 14 > 8 > 21 > 0.006386 $$$$ SA149_19 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.5277 0.9036 0.4198 C 0 0 2 0 0 0 2.4568 1.4518 1.5429 C 0 0 0 0 0 0 3.5075 1.1792 1.3953 H 0 0 0 0 0 0 2.1511 1.0795 2.5274 H 0 0 0 0 0 0 2.4229 2.5479 1.5824 H 0 0 0 0 0 0 0.1159 1.4849 0.7253 C 0 0 0 0 0 0 0.0965 2.5782 0.6704 H 0 0 0 0 0 0 -0.1401 1.2564 1.7706 H 0 0 0 0 0 0 -0.9873 0.9129 -0.1517 C 0 0 0 0 0 0 -0.8245 1.1702 -1.2032 H 0 0 0 0 0 0 -1.9443 1.3652 0.1343 H 0 0 0 0 0 0 -1.0773 -0.5946 0.0351 C 0 0 0 0 0 0 -1.9004 -0.9835 -0.5780 H 0 0 0 0 0 0 -1.3552 -0.8003 1.0781 H 0 0 0 0 0 0 0.2456 -1.3275 -0.3018 C 0 0 0 0 0 0 0.4105 -1.3547 -1.8340 C 0 0 0 0 0 0 0.5493 -0.3617 -2.2653 H 0 0 0 0 0 0 -0.4829 -1.7773 -2.3109 H 0 0 0 0 0 0 1.2446 -1.9894 -2.1427 H 0 0 0 0 0 0 0.0715 -2.7996 0.1506 C 0 0 0 0 0 0 -0.0206 -2.8737 1.2399 H 0 0 0 0 0 0 0.9138 -3.4259 -0.1594 H 0 0 0 0 0 0 -0.8329 -3.2410 -0.2852 H 0 0 0 0 0 0 1.4375 -0.6612 0.4982 C 0 0 1 0 0 0 1.2113 -0.8889 1.5530 H 0 0 0 0 0 0 2.8206 -1.2751 0.2502 C 0 0 0 0 0 0 2.7880 -2.3696 0.2591 H 0 0 0 0 0 0 3.4664 -1.0269 1.1031 H 0 0 0 0 0 0 3.5172 -0.7987 -1.0190 C 0 0 0 0 0 0 3.3276 -1.5421 -1.8015 H 0 0 0 0 0 0 4.5965 -0.8121 -0.8190 H 0 0 0 0 0 0 3.1447 0.5670 -1.5628 C 0 0 0 0 0 0 2.1701 1.3645 -0.9001 C 0 0 0 0 0 0 3.7646 1.0342 -2.7670 C 0 0 0 0 0 0 4.8072 0.1906 -3.5099 C 0 0 0 0 0 0 4.9892 -0.7382 -2.9631 H 0 0 0 0 0 0 6.1789 0.8717 -3.5844 C 0 0 0 0 0 0 6.5122 1.1879 -2.5897 H 0 0 0 0 0 0 6.1816 1.7507 -4.2349 H 0 0 0 0 0 0 6.9269 0.1759 -3.9810 H 0 0 0 0 0 0 4.3199 -0.2515 -4.8943 C 0 0 0 0 0 0 3.3476 -0.7517 -4.8238 H 0 0 0 0 0 0 5.0279 -0.9597 -5.3390 H 0 0 0 0 0 0 4.2164 0.5844 -5.5922 H 0 0 0 0 0 0 3.3870 2.2951 -3.2644 C 0 0 0 0 0 0 3.9492 2.7695 -4.4185 O 0 0 0 0 0 0 3.5778 3.6430 -4.6215 H 0 0 0 0 0 0 2.4496 3.0838 -2.6097 C 0 0 0 0 0 0 2.1691 4.0617 -2.9893 H 0 0 0 0 0 0 1.8572 2.6250 -1.4385 C 0 0 0 0 0 0 1.1491 3.2887 -0.9526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 33 50 1 0 0 0 34 35 1 0 0 0 34 45 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 41 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 45 46 1 0 0 0 45 48 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 50 51 1 0 0 0 M END > 189 > SA149_19.1 > 2 > 0 > 0 > 0 > 0 > 2 > 0 > 1 > 286.456 > 1.310 > 524.024 > 434.592 > 30.503 > 58.929 > 0.000 > 997.017 > 1.000 > 0.750 > 0.0017210 > 0.0014310 > 0.9210490 > 33.025 > 8.647 > 12.163 > 3.351 > 5.056 > -5.171 > -4.987 > -3.091 > 5089.109 > 0.203 > 2871.747 > -1.682 > 8.805 > -0.310 > 4 > 1.104 > 3 > 100.000 > 0.000 > 0.000 > 17.213 > 1 > 1 > 0 > 14 > 0 > 14 > 8 > 21 > 0.040215 $$$$ SA149_20 3D Structure written by MMmdl. 73 80 0 0 1 0 999 V2000 1.5478 1.3975 -0.0994 C 0 0 0 0 0 0 0.4551 1.9213 -0.9898 C 0 0 0 0 0 0 0.7858 2.8340 -1.5002 H 0 0 0 0 0 0 -0.4153 2.1797 -0.3739 H 0 0 0 0 0 0 0.0863 0.8856 -2.0415 C 0 0 0 0 0 0 0.9309 0.6887 -2.7158 H 0 0 0 0 0 0 -0.7255 1.3046 -2.6493 H 0 0 0 0 0 0 -0.3554 -0.3414 -1.3747 N 0 0 0 0 0 0 -0.9484 -1.2420 -2.3679 C 0 0 0 0 0 0 -1.3924 -2.1251 -1.8996 H 0 0 0 0 0 0 -0.2161 -1.5700 -3.1141 H 0 0 0 0 0 0 -1.7701 -0.7437 -2.8956 H 0 0 0 0 0 0 0.7392 -0.9908 -0.5882 C 0 0 2 0 0 0 1.3953 -1.5154 -1.2939 H 0 0 0 0 0 0 0.0681 -1.9714 0.4311 C 0 0 0 0 0 0 -1.0274 -1.8973 0.3766 H 0 0 0 0 0 0 0.3048 -1.6557 1.4564 H 0 0 0 0 0 0 0.3893 -3.4516 0.2918 C 0 0 0 0 0 0 1.6869 0.0097 0.1131 C 0 0 0 0 0 0 0.3188 -4.2622 1.4377 C 0 0 0 0 0 0 0.0536 -3.8289 2.4001 H 0 0 0 0 0 0 0.6045 -5.6270 1.3688 C 0 0 0 0 0 0 0.5687 -6.2315 2.2709 H 0 0 0 0 0 0 0.9706 -6.1937 0.1467 C 0 0 0 0 0 0 1.3613 -7.5114 0.0511 O 0 0 0 0 0 0 2.4700 -7.8480 0.8036 C 0 0 0 0 0 0 0.9704 -5.4281 -1.0133 C 0 0 0 0 0 0 1.2226 -5.8790 -1.9691 H 0 0 0 0 0 0 0.6833 -4.0638 -0.9374 C 0 0 0 0 0 0 0.7033 -3.4975 -1.8628 H 0 0 0 0 0 0 2.4567 -9.0736 1.4657 C 0 0 0 0 0 0 1.4017 -9.9323 1.3409 O 0 0 0 0 0 0 0.7733 -9.5204 0.7200 H 0 0 0 0 0 0 3.5087 -9.4373 2.2986 C 0 0 0 0 0 0 3.4835 -10.3871 2.8246 H 0 0 0 0 0 0 4.5790 -8.5584 2.4849 C 0 0 0 0 0 0 5.3753 -8.8273 3.1764 H 0 0 0 0 0 0 4.6180 -7.3309 1.8071 C 0 0 0 0 0 0 5.7057 -6.3191 2.0985 C 0 0 0 0 0 0 6.6390 -6.8731 2.2667 H 0 0 0 0 0 0 5.8946 -5.7123 1.2033 H 0 0 0 0 0 0 2.7763 -0.4199 0.8991 C 0 0 0 0 0 0 3.6659 0.5076 1.4658 C 0 0 0 0 0 0 3.5774 -7.0032 0.9314 C 0 0 0 0 0 0 3.6150 -6.0654 0.3840 H 0 0 0 0 0 0 3.4852 1.8842 1.2899 C 0 0 0 0 0 0 2.4182 2.3196 0.5103 C 0 0 0 0 0 0 2.9531 -1.7732 1.0848 O 0 0 0 0 0 0 4.7603 0.1133 2.2017 O 0 0 0 0 0 0 4.4006 2.7014 1.9007 O 0 0 0 0 0 0 4.2246 4.1055 1.7623 C 0 0 0 0 0 0 5.0233 4.5991 2.3243 H 0 0 0 0 0 0 3.2692 4.4284 2.1890 H 0 0 0 0 0 0 4.3161 4.4128 0.7154 H 0 0 0 0 0 0 3.9978 -2.1493 1.8887 C 0 0 0 0 0 0 2.2481 3.3774 0.3330 H 0 0 0 0 0 0 4.8947 -1.2300 2.4098 C 0 0 0 0 0 0 4.1424 -3.5043 2.1831 C 0 0 0 0 0 0 3.4061 -4.2035 1.8008 H 0 0 0 0 0 0 5.2094 -3.9558 2.9813 C 0 0 0 0 0 0 6.1411 -3.0174 3.4674 C 0 0 0 0 0 0 5.9679 -1.6548 3.1893 C 0 0 0 0 0 0 6.6621 -0.9193 3.5885 H 0 0 0 0 0 0 5.3344 -5.4363 3.3243 C 0 0 2 0 0 0 4.3475 -5.7376 3.7035 H 0 0 0 0 0 0 6.2634 -5.6993 4.4474 N 0 0 0 0 0 0 5.8170 -5.3806 5.3087 H 0 0 0 0 0 0 7.5199 -4.9622 4.2798 C 0 0 0 0 0 0 8.0019 -5.2343 3.3329 H 0 0 0 0 0 0 8.2147 -5.2563 5.0743 H 0 0 0 0 0 0 7.2839 -3.4541 4.3480 C 0 0 0 0 0 0 8.2035 -2.9362 4.0511 H 0 0 0 0 0 0 7.0521 -3.1637 5.3806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 2 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 20 2 0 0 0 18 29 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 38 44 2 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 64 1 0 0 0 42 43 2 0 0 0 42 48 1 0 0 0 43 46 1 0 0 0 43 49 1 0 0 0 44 45 1 0 0 0 46 47 2 0 0 0 46 50 1 0 0 0 47 56 1 0 0 0 48 55 1 0 0 0 49 57 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 1 0 0 0 55 57 2 0 0 0 55 58 1 0 0 0 57 62 1 0 0 0 58 59 1 0 0 0 58 60 2 0 0 0 60 61 1 0 0 0 60 64 1 0 0 0 61 62 2 0 0 0 61 71 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 68 71 1 0 0 0 71 72 1 0 0 0 71 73 1 0 0 0 M END > 190 > SA149_20.1 > 1 > 2 > 0 > 0 > 0 > 8 > 0 > 1 > 548.637 > 5.431 > 750.368 > 392.892 > 70.904 > 286.572 > 0.000 > 1531.033 > 2.000 > 6.500 > 0.0192660 > 0.0122500 > 0.8561440 > 52.718 > 15.211 > 24.254 > 11.524 > 4.853 > -3.713 > -7.261 > -6.679 > 131.014 > 0.233 > 67.303 > -5.174 > 8.487 > 0.313 > 9 > 1.146 > 2 > 80.296 > 0.000 > 0.000 > 68.810 > 7 > 1 > 1 > 34 > 0 > 34 > 6 > 41 > 0.000712 $$$$ SA149_21 3D Structure written by MMmdl. 38 42 0 0 1 0 999 V2000 1.2339 0.7648 0.3482 C 0 0 0 0 0 0 0.0237 1.4298 0.5965 C 0 0 0 0 0 0 -0.0123 2.4443 0.9747 H 0 0 0 0 0 0 -1.1520 0.7529 0.3498 C 0 0 0 0 0 0 -1.1676 -0.5404 -0.1148 C 0 0 0 0 0 0 -0.0061 -1.2402 -0.3593 C 0 0 0 0 0 0 -0.0474 -2.2592 -0.7290 H 0 0 0 0 0 0 1.2186 -0.5944 -0.1171 C 0 0 0 0 0 0 -2.4039 1.2547 0.5305 O 0 0 0 0 0 0 -3.2080 0.1314 0.1188 C 0 0 0 0 0 0 -3.8420 0.4424 -0.7196 H 0 0 0 0 0 0 -3.8527 -0.1634 0.9550 H 0 0 0 0 0 0 -2.4316 -1.0133 -0.2902 O 0 0 0 0 0 0 2.5131 -1.3493 -0.4291 C 0 0 0 0 0 0 2.5911 -1.4306 -1.5214 H 0 0 0 0 0 0 2.4433 -2.3620 -0.0151 H 0 0 0 0 0 0 3.6910 -0.6939 0.1349 N 0 0 0 0 0 0 3.6469 0.7316 -0.1919 C 0 0 1 0 0 0 3.4744 0.8777 -1.2705 H 0 0 0 0 0 0 2.5762 1.4233 0.6509 C 0 0 1 0 0 0 2.7587 1.2248 1.7192 H 0 0 0 0 0 0 4.9872 -1.1360 -0.3903 C 0 0 0 0 0 0 4.9634 -1.2598 -1.4810 H 0 0 0 0 0 0 5.3064 -2.0823 0.0577 H 0 0 0 0 0 0 5.9495 0.0147 -0.0224 C 0 0 0 0 0 0 6.6907 0.1709 -0.8114 H 0 0 0 0 0 0 6.4529 -0.1933 0.9279 H 0 0 0 0 0 0 5.0275 1.1897 0.1234 C 0 0 0 0 0 0 5.2776 2.4159 0.6016 C 0 0 0 0 0 0 6.2883 2.7044 0.8743 H 0 0 0 0 0 0 4.1705 3.4164 0.8461 C 0 0 2 0 0 0 4.4152 4.3426 0.3142 H 0 0 0 0 0 0 4.1738 3.7169 2.2429 O 0 0 0 0 0 0 4.3194 2.8851 2.7269 H 0 0 0 0 0 0 2.7347 2.9481 0.4369 C 0 0 1 0 0 0 2.4940 3.2678 -0.9390 O 0 0 0 0 0 0 2.4640 4.2377 -1.0152 H 0 0 0 0 0 0 1.9933 3.4907 1.0343 H 0 0 0 0 0 0 1 2 2 0 0 0 1 8 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 35 1 0 0 0 33 34 1 0 0 0 35 36 1 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 M END > 191 > SA149_21.1 > 0 > 1 > 0 > 0 > 0 > 2 > 1 > 1 > 287.315 > 2.155 > 457.991 > 257.253 > 86.738 > 114.000 > 0.000 > 829.169 > 2.000 > 6.900 > 0.0056020 > 0.0213060 > 0.9319720 > 26.834 > 8.200 > 15.156 > 11.471 > 0.696 > -1.311 > -1.968 > -3.903 > 371.760 > 0.176 > 187.817 > -4.587 > 8.784 > -0.150 > 6 > -0.351 > 3 > 77.023 > 0.000 > 0.000 > 67.570 > 5 > 0 > 0 > 19 > 0 > 19 > 8 > 21 > 0.640493 $$$$ SA149_22 3D Structure written by MMmdl. 33 37 0 0 1 0 999 V2000 1.2698 0.7428 0.4418 C 0 0 0 0 0 0 0.0591 1.3807 0.7520 C 0 0 0 0 0 0 0.0234 2.3654 1.2044 H 0 0 0 0 0 0 -1.1183 0.7269 0.4489 C 0 0 0 0 0 0 -1.1341 -0.5138 -0.1433 C 0 0 0 0 0 0 0.0274 -1.1768 -0.4705 C 0 0 0 0 0 0 -0.0047 -2.1588 -0.9307 H 0 0 0 0 0 0 1.2406 -0.5367 -0.1814 C 0 0 0 0 0 0 -2.3700 1.2051 0.6837 O 0 0 0 0 0 0 -3.1758 0.1208 0.1781 C 0 0 0 0 0 0 -3.8241 0.5067 -0.6171 H 0 0 0 0 0 0 -3.8050 -0.2579 0.9919 H 0 0 0 0 0 0 -2.3974 -0.9725 -0.3508 O 0 0 0 0 0 0 2.5103 -1.2522 -0.4850 C 0 0 0 0 0 0 3.6589 -0.5021 -0.3873 N 0 0 0 0 0 0 3.6573 0.9282 -0.2245 C 0 0 1 0 0 0 3.5260 1.3815 -1.2157 H 0 0 0 0 0 0 2.5749 1.3720 0.7093 C 0 0 0 0 0 0 5.0057 -1.0532 -0.4520 C 0 0 0 0 0 0 5.1421 -1.6022 -1.3892 H 0 0 0 0 0 0 5.1246 -1.7563 0.3804 H 0 0 0 0 0 0 5.9528 0.1432 -0.3262 C 0 0 0 0 0 0 6.2823 0.4766 -1.3163 H 0 0 0 0 0 0 6.8304 -0.0922 0.2820 H 0 0 0 0 0 0 5.0478 1.1713 0.2803 C 0 0 0 0 0 0 2.8323 2.2473 1.6993 C 0 0 0 0 0 0 2.0541 2.5752 2.3822 H 0 0 0 0 0 0 4.2190 2.7911 1.9742 C 0 0 0 0 0 0 4.3982 2.7171 3.0536 H 0 0 0 0 0 0 4.2635 3.8514 1.7040 H 0 0 0 0 0 0 5.3185 2.0339 1.2710 C 0 0 0 0 0 0 6.3301 2.1434 1.6490 H 0 0 0 0 0 0 2.4943 -2.4469 -0.7637 O 0 0 0 0 0 0 1 2 2 0 0 0 1 8 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 1 0 0 0 14 33 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 18 26 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 31 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 M END > 192 > SA149_22.1 > 0 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 267.284 > 5.547 > 446.041 > 245.761 > 43.969 > 156.311 > 0.000 > 783.427 > 0.000 > 4.500 > 0.0392750 > 0.0000000 > 0.9214170 > 26.692 > 7.227 > 11.248 > 6.587 > 2.093 > -2.313 > -3.477 > -3.549 > 3792.602 > 0.218 > 2089.838 > -1.779 > 8.905 > 0.640 > 3 > -0.311 > 3 > 100.000 > 0.000 > 0.000 > 50.140 > 4 > 0 > 0 > 19 > 0 > 19 > 5 > 20 > 21.591179 $$$$ SA149_24 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.3051 0.8113 0.5112 C 0 0 0 0 0 0 0.0802 1.4860 0.6923 C 0 0 0 0 0 0 0.0697 2.5487 0.9288 H 0 0 0 0 0 0 -1.1374 0.8142 0.5787 C 0 0 0 0 0 0 -2.0511 1.3794 0.7309 H 0 0 0 0 0 0 -1.1461 -0.5424 0.2808 C 0 0 0 0 0 0 -2.2542 -1.3302 0.1384 O 0 0 0 0 0 0 -3.5248 -0.7062 0.2896 C 0 0 0 0 0 0 -4.6414 -1.7331 0.0852 C 0 0 1 0 0 0 -5.9012 -1.0930 0.3536 O 0 0 0 0 0 0 -6.5538 -1.7155 -0.0363 H 0 0 0 0 0 0 -4.5394 -2.5273 0.8356 H 0 0 0 0 0 0 -4.7436 -2.3900 -1.3166 C 0 0 0 0 0 0 -6.0231 -3.0671 -1.3128 O 0 0 0 0 0 0 -6.0962 -3.5589 -2.1506 H 0 0 0 0 0 0 -3.6567 -3.4368 -1.5670 C 0 0 0 0 0 0 -3.6205 -4.1646 -0.7488 H 0 0 0 0 0 0 -2.6660 -2.9895 -1.6822 H 0 0 0 0 0 0 -3.8711 -4.0099 -2.4767 H 0 0 0 0 0 0 -4.7832 -1.3719 -2.4597 C 0 0 0 0 0 0 -5.5803 -0.6360 -2.3065 H 0 0 0 0 0 0 -5.0032 -1.8670 -3.4128 H 0 0 0 0 0 0 -3.8325 -0.8408 -2.5673 H 0 0 0 0 0 0 -3.6442 0.1215 -0.4202 H 0 0 0 0 0 0 -3.6193 -0.2916 1.3020 H 0 0 0 0 0 0 0.0700 -1.2114 0.1042 C 0 0 0 0 0 0 0.0543 -2.2759 -0.1249 H 0 0 0 0 0 0 1.2967 -0.5722 0.2145 C 0 0 0 0 0 0 2.3973 -1.3147 0.0350 N 0 0 0 0 0 0 3.5479 -0.6457 0.1821 C 0 0 0 0 0 0 3.7222 0.6980 0.4689 C 0 0 0 0 0 0 2.5555 1.4620 0.6107 C 0 0 0 0 0 0 2.6082 2.8019 0.9331 O 0 0 0 0 0 0 2.9421 3.5779 -0.2188 C 0 0 0 0 0 0 2.8065 4.6325 0.0391 H 0 0 0 0 0 0 2.2817 3.3486 -1.0629 H 0 0 0 0 0 0 3.9888 3.4327 -0.5033 H 0 0 0 0 0 0 4.7490 -1.2697 0.0612 O 0 0 0 0 0 0 5.7022 -0.3259 0.2833 C 0 0 0 0 0 0 6.7237 -0.6749 0.2260 H 0 0 0 0 0 0 5.1251 0.8971 0.5422 C 0 0 0 0 0 0 5.6496 1.8171 0.7579 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 38 1 0 0 0 31 32 2 0 0 0 31 41 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 41 2 0 0 0 41 42 1 0 0 0 M END > 193 > SA149_243.1 > 0 > 0 > 0 > 0 > 0 > 7 > 0 > 0 > 317.341 > 4.587 > 541.262 > 238.972 > 97.035 > 205.256 > 0.000 > 975.268 > 2.000 > 5.450 > 0.0215710 > 0.0142400 > 0.8786990 > 30.342 > 9.962 > 15.754 > 9.831 > 2.604 > -3.101 > -4.247 > -4.474 > 1190.456 > -0.696 > 597.293 > -1.913 > 8.481 > 1.265 > 5 > -0.058 > 3 > 100.000 > 0.000 > 0.000 > 74.890 > 6 > 0 > 0 > 13 > 0 > 13 > 0 > 23 > 3.073794 $$$$ SA_2 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.0239 0.7531 -1.2905 O 0 0 0 0 0 0 1.6222 1.4204 -0.0890 C 0 0 2 0 0 0 2.2840 2.7960 -0.0892 C 0 0 0 0 0 0 3.3757 2.6945 -0.1031 H 0 0 0 0 0 0 2.0230 3.3635 0.8104 H 0 0 0 0 0 0 2.0045 3.3756 -0.9754 H 0 0 0 0 0 0 2.1173 0.7352 1.0663 O 0 0 0 0 0 0 0.0851 1.5630 -0.0460 C 0 0 0 0 0 0 -0.2120 2.5052 -0.5250 H 0 0 0 0 0 0 -0.2679 1.6160 0.9911 H 0 0 0 0 0 0 -0.6538 0.4482 -0.7973 C 0 0 0 0 0 0 -0.4640 0.5960 -1.8689 H 0 0 0 0 0 0 -1.7341 0.5947 -0.6704 H 0 0 0 0 0 0 -0.2924 -1.0064 -0.3997 C 0 0 2 0 0 0 -0.8799 -1.2084 0.5098 H 0 0 0 0 0 0 1.1903 -1.1943 0.0130 C 0 0 2 0 0 0 1.3090 -0.4643 1.2680 O 0 0 0 0 0 0 2.1896 -0.6508 -1.0428 C 0 0 2 0 0 0 2.0091 -1.1194 -2.0081 H 0 0 0 0 0 0 1.4877 -2.6710 0.3893 C 0 0 2 0 0 0 1.0410 -2.8469 1.3815 H 0 0 0 0 0 0 3.0156 -2.8596 0.6163 C 0 0 1 0 0 0 3.4217 -4.2965 0.9524 C 0 0 0 0 0 0 4.4496 -4.3171 1.3316 H 0 0 0 0 0 0 3.3897 -4.9597 0.0835 H 0 0 0 0 0 0 2.7743 -4.7130 1.7308 H 0 0 0 0 0 0 3.2589 -2.2580 1.5051 H 0 0 0 0 0 0 3.8561 -2.2818 -0.5351 C 0 0 1 0 0 0 3.6237 -2.9929 -1.7559 O 0 0 0 0 0 0 4.9117 -2.3501 -0.2449 H 0 0 0 0 0 0 3.5546 -0.8964 -0.6982 O 0 0 0 0 0 0 -0.7793 -1.9789 -1.5114 C 0 0 2 0 0 0 -0.8568 -1.4401 -2.4652 H 0 0 0 0 0 0 -2.1958 -2.4775 -1.1914 C 0 0 0 0 0 0 -2.8866 -1.6378 -1.0628 H 0 0 0 0 0 0 -2.2110 -3.0747 -0.2735 H 0 0 0 0 0 0 -2.5825 -3.1002 -2.0053 H 0 0 0 0 0 0 0.1594 -3.1595 -1.7754 C 0 0 0 0 0 0 0.9358 -2.8546 -2.4841 H 0 0 0 0 0 0 -0.3797 -3.9667 -2.2876 H 0 0 0 0 0 0 0.8232 -3.7159 -0.5288 C 0 0 0 0 0 0 1.5212 -4.4969 -0.8405 H 0 0 0 0 0 0 0.0549 -4.2384 0.0574 H 0 0 0 0 0 0 4.6429 -2.9512 -2.6560 C 0 0 0 0 0 0 4.1413 -3.3450 -4.0237 C 0 0 0 0 0 0 4.1933 -2.1523 -4.9681 C 0 0 0 0 0 0 3.9384 -2.4567 -5.9892 H 0 0 0 0 0 0 5.1989 -1.7178 -5.0104 H 0 0 0 0 0 0 3.1218 -3.7410 -3.9480 H 0 0 0 0 0 0 4.7747 -4.1600 -4.3902 H 0 0 0 0 0 0 5.7909 -2.5971 -2.4293 O 0 0 0 0 0 0 3.2069 -1.0981 -4.5450 C 0 0 0 0 0 0 1.9939 -1.1754 -4.6495 O 0 0 0 0 0 0 3.8039 -0.0549 -3.9377 O 0 0 0 0 0 0 3.0951 0.5122 -3.5606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 29 44 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 44 45 1 0 0 0 44 51 2 0 0 0 45 46 1 0 0 0 45 49 1 0 0 0 45 50 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 52 1 0 0 0 52 53 2 0 0 0 52 54 1 0 0 0 54 55 1 0 0 0 M END > 194 > SA_2.1 > 1 > 0 > 0 > 1 > 0 > 4 > 5 > -1 > 384.425 > 3.776 > 557.711 > 446.880 > 110.830 > 0.000 > 0.000 > 1094.415 > 1.000 > 7.950 > 0.0130280 > 0.0142550 > 0.9208960 > 35.076 > 9.650 > 17.202 > 10.228 > 2.644 > -2.995 > -3.912 > -1.004 > 223.098 > -0.549 > 124.334 > -3.178 > 10.822 > -0.538 > 2 > -0.229 > 3 > 84.463 > 0.000 > 0.000 > 112.231 > 8 > 0 > 0 > 16 > 0 > 14 > 12 > 27 > 0.257899 $$$$ SO_UY_002 3D Structure written by MMmdl. 80 83 0 0 1 0 999 V2000 1.4006 0.7619 0.1777 C 0 0 1 0 0 0 0.1973 1.6726 0.4556 C 0 0 2 0 0 0 0.2903 2.0168 1.4973 H 0 0 0 0 0 0 1.2765 0.3620 -0.8388 H 0 0 0 0 0 0 3.7754 3.7184 0.9176 C 0 0 0 0 0 0 4.7585 3.2414 1.0071 H 0 0 0 0 0 0 3.3219 3.6987 1.9155 H 0 0 0 0 0 0 3.9338 4.7663 0.6383 H 0 0 0 0 0 0 1.5470 4.6389 -0.7063 H 0 0 0 0 0 0 -1.1888 0.9152 0.3273 C 0 0 2 0 0 0 -2.2040 1.6996 1.2007 C 0 0 0 0 0 0 -3.2117 1.2751 1.1764 H 0 0 0 0 0 0 -2.2962 2.7394 0.8699 H 0 0 0 0 0 0 -1.8904 1.7124 2.2516 H 0 0 0 0 0 0 2.7842 1.4732 0.2673 C 0 0 2 0 0 0 3.1572 1.3463 1.2922 H 0 0 0 0 0 0 2.8736 2.9945 -0.1277 C 0 0 1 0 0 0 -1.1019 -0.5346 0.8200 C 0 0 0 0 0 0 0.0466 -1.1099 1.2126 C 0 0 0 0 0 0 0.0522 -2.1440 1.5495 H 0 0 0 0 0 0 1.3772 -0.4342 1.1528 C 0 0 0 0 0 0 2.1257 -1.1709 0.8380 H 0 0 0 0 0 0 1.6469 -0.1188 2.1682 H 0 0 0 0 0 0 -1.7037 0.8507 -1.1404 C 0 0 0 0 0 0 -0.9263 0.4212 -1.7860 H 0 0 0 0 0 0 -1.9072 1.8581 -1.5225 H 0 0 0 0 0 0 -2.9837 0.0223 -1.3176 C 0 0 0 0 0 0 -3.2256 -0.0544 -2.3853 H 0 0 0 0 0 0 -3.8399 0.5430 -0.8711 H 0 0 0 0 0 0 -2.8613 -1.3818 -0.7253 C 0 0 2 0 0 0 -2.1684 -1.9696 -1.3405 H 0 0 0 0 0 0 -4.1381 -2.0122 -0.7931 O 0 0 0 0 0 0 -4.0331 -2.9232 -0.4691 H 0 0 0 0 0 0 -2.3696 -1.3499 0.7248 C 0 0 0 0 0 0 -2.2160 -2.3809 1.0689 H 0 0 0 0 0 0 -3.1430 -0.9468 1.3888 H 0 0 0 0 0 0 1.5221 3.7343 -0.0916 C 0 0 0 0 0 0 1.3393 4.1059 0.9271 H 0 0 0 0 0 0 0.3073 2.8979 -0.4570 C 0 0 0 0 0 0 0.3687 2.5781 -1.5006 H 0 0 0 0 0 0 -0.5812 3.5316 -0.3655 H 0 0 0 0 0 0 3.7651 0.7745 -0.6962 C 0 0 0 0 0 0 3.5595 -0.2896 -0.8452 H 0 0 0 0 0 0 4.7899 0.8601 -0.3134 H 0 0 0 0 0 0 3.6209 1.5659 -1.9897 C 0 0 0 0 0 0 2.6660 1.3388 -2.4738 H 0 0 0 0 0 0 4.4286 1.3342 -2.6904 H 0 0 0 0 0 0 3.6799 3.0077 -1.4884 C 0 0 1 0 0 0 3.4360 4.1187 -2.5457 C 0 0 2 0 0 0 3.2892 5.0693 -2.0179 H 0 0 0 0 0 0 2.2164 3.8892 -3.4467 C 0 0 0 0 0 0 1.2885 3.8375 -2.8822 H 0 0 0 0 0 0 2.3143 2.9762 -4.0422 H 0 0 0 0 0 0 2.0983 4.7224 -4.1496 H 0 0 0 0 0 0 4.6621 4.3180 -3.4831 C 0 0 0 0 0 0 4.3739 4.9986 -4.2910 H 0 0 0 0 0 0 4.9209 3.3682 -3.9677 H 0 0 0 0 0 0 5.9087 4.8807 -2.7780 C 0 0 0 0 0 0 5.6261 5.7010 -2.1074 H 0 0 0 0 0 0 6.3210 4.0891 -2.1437 H 0 0 0 0 0 0 6.9997 5.3567 -3.7766 C 0 0 2 0 0 0 8.4116 4.8865 -3.3009 C 0 0 0 0 0 0 9.4817 5.0779 -4.3817 C 0 0 0 0 0 0 9.1619 4.6375 -5.3317 H 0 0 0 0 0 0 10.4143 4.5846 -4.0859 H 0 0 0 0 0 0 9.7113 6.1342 -4.5515 H 0 0 0 0 0 0 8.3491 3.8042 -3.1210 H 0 0 0 0 0 0 8.8738 5.5396 -1.9944 C 0 0 0 0 0 0 9.8090 5.0833 -1.6512 H 0 0 0 0 0 0 8.1359 5.4118 -1.1968 H 0 0 0 0 0 0 9.0601 6.6110 -2.1196 H 0 0 0 0 0 0 6.9407 6.8863 -4.0127 C 0 0 0 0 0 0 5.6394 7.3813 -4.6283 C 0 0 0 0 0 0 5.7207 8.4472 -4.8658 H 0 0 0 0 0 0 4.7989 7.2654 -3.9381 H 0 0 0 0 0 0 5.4136 6.8471 -5.5563 H 0 0 0 0 0 0 7.7513 7.1857 -4.6854 H 0 0 0 0 0 0 7.0994 7.4223 -3.0699 H 0 0 0 0 0 0 6.8174 4.8635 -4.7417 H 0 0 0 0 0 0 4.7278 3.1358 -1.1887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 15 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 5 17 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 42 1 0 0 0 17 37 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 34 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 48 49 1 0 0 0 48 80 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 55 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 55 58 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 58 61 1 0 0 0 61 62 1 0 0 0 61 72 1 0 0 0 61 79 1 0 0 0 62 63 1 0 0 0 62 67 1 0 0 0 62 68 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 63 66 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 68 71 1 0 0 0 72 73 1 0 0 0 72 77 1 0 0 0 72 78 1 0 0 0 73 74 1 0 0 0 73 75 1 0 0 0 73 76 1 0 0 0 M END > 195 > SO_UY_002.1 > 6 > 0 > 0 > 0 > 0 > 7 > 0 > 0 > 414.713 > 1.844 > 749.131 > 673.781 > 48.537 > 26.814 > 0.000 > 1470.148 > 1.000 > 1.700 > 0.0023130 > 0.0022690 > 0.8346700 > 48.443 > 12.532 > 17.855 > 3.630 > 7.555 > -8.209 > -7.033 > -4.335 > 3432.629 > -0.323 > 1876.287 > -1.648 > 9.516 > -0.982 > 3 > 2.047 > 1 > 100.000 > 0.000 > 0.000 > 22.272 > 1 > 1 > 1 > 17 > 0 > 17 > 15 > 30 > 5.8e-05 $$$$ SO_UY_003 3D Structure written by MMmdl. 101105 0 0 1 0 999 V2000 1.5151 1.1749 0.3994 C 0 0 1 0 0 0 0.1629 1.8797 0.2299 C 0 0 2 0 0 0 -0.0064 2.4715 1.1427 H 0 0 0 0 0 0 1.6576 0.5307 -0.4800 H 0 0 0 0 0 0 3.2440 4.6181 0.6894 C 0 0 0 0 0 0 4.2465 4.3714 1.0583 H 0 0 0 0 0 0 2.6057 4.7492 1.5711 H 0 0 0 0 0 0 3.3042 5.5807 0.1688 H 0 0 0 0 0 0 1.2813 4.6882 -1.4536 H 0 0 0 0 0 0 -1.0460 0.8641 0.0910 C 0 0 2 0 0 0 -2.3191 1.6269 0.5443 C 0 0 0 0 0 0 -3.2291 1.0232 0.4822 H 0 0 0 0 0 0 -2.4926 2.5159 -0.0709 H 0 0 0 0 0 0 -2.2288 1.9567 1.5863 H 0 0 0 0 0 0 2.7358 2.1367 0.5146 C 0 0 2 0 0 0 2.9078 2.3288 1.5819 H 0 0 0 0 0 0 2.6848 3.5099 -0.2535 C 0 0 1 0 0 0 -0.8576 -0.3827 0.9602 C 0 0 0 0 0 0 0.2599 -0.6194 1.6681 C 0 0 0 0 0 0 0.3453 -1.5250 2.2647 H 0 0 0 0 0 0 1.4663 0.2604 1.6411 C 0 0 0 0 0 0 2.3592 -0.3756 1.6562 H 0 0 0 0 0 0 1.4795 0.8512 2.5653 H 0 0 0 0 0 0 -1.2309 0.3497 -1.3638 C 0 0 0 0 0 0 -0.2875 -0.0756 -1.7307 H 0 0 0 0 0 0 -1.4838 1.1777 -2.0366 H 0 0 0 0 0 0 -2.3256 -0.7138 -1.5118 C 0 0 0 0 0 0 -2.3347 -1.0832 -2.5456 H 0 0 0 0 0 0 -3.3149 -0.2613 -1.3680 H 0 0 0 0 0 0 -2.1536 -1.9042 -0.5547 C 0 0 2 0 0 0 -1.2743 -2.4614 -0.8940 H 0 0 0 0 0 0 -3.3250 -2.7062 -0.7207 O 0 0 0 0 0 0 -3.4236 -3.9235 0.0254 C 0 0 1 0 0 0 -3.3079 -3.7007 1.0913 H 0 0 0 0 0 0 -1.9530 -1.4233 0.8911 C 0 0 0 0 0 0 -1.7053 -2.2803 1.5287 H 0 0 0 0 0 0 -2.8903 -1.0286 1.2997 H 0 0 0 0 0 0 1.2623 3.9667 -0.6314 C 0 0 0 0 0 0 0.8262 4.5268 0.2084 H 0 0 0 0 0 0 0.2786 2.8525 -0.9478 C 0 0 0 0 0 0 0.5949 2.3127 -1.8444 H 0 0 0 0 0 0 -0.6913 3.3092 -1.1716 H 0 0 0 0 0 0 3.9809 1.4295 -0.0582 C 0 0 0 0 0 0 3.9641 0.3412 0.0522 H 0 0 0 0 0 0 4.8841 1.7964 0.4454 H 0 0 0 0 0 0 3.9896 1.8501 -1.5222 C 0 0 0 0 0 0 3.1950 1.3377 -2.0733 H 0 0 0 0 0 0 4.9471 1.6171 -1.9976 H 0 0 0 0 0 0 3.7391 3.3537 -1.4222 C 0 0 1 0 0 0 3.5584 4.1158 -2.7631 C 0 0 2 0 0 0 3.1757 5.1195 -2.5391 H 0 0 0 0 0 0 2.5898 3.4542 -3.7510 C 0 0 0 0 0 0 1.5838 3.3653 -3.3478 H 0 0 0 0 0 0 2.9327 2.4607 -4.0563 H 0 0 0 0 0 0 2.4998 4.0588 -4.6612 H 0 0 0 0 0 0 4.9074 4.3141 -3.5136 C 0 0 0 0 0 0 4.6945 4.7192 -4.5085 H 0 0 0 0 0 0 5.3885 3.3422 -3.6811 H 0 0 0 0 0 0 5.8958 5.2494 -2.7954 C 0 0 0 0 0 0 5.3728 6.1379 -2.4221 H 0 0 0 0 0 0 6.2778 4.7213 -1.9156 H 0 0 0 0 0 0 7.0891 5.6695 -3.6975 C 0 0 2 0 0 0 8.4269 5.5968 -2.8936 C 0 0 0 0 0 0 9.6566 5.7226 -3.8001 C 0 0 0 0 0 0 9.6007 5.0178 -4.6361 H 0 0 0 0 0 0 10.5692 5.4963 -3.2374 H 0 0 0 0 0 0 9.7667 6.7322 -4.2073 H 0 0 0 0 0 0 8.4803 4.5957 -2.4435 H 0 0 0 0 0 0 8.5195 6.6149 -1.7525 C 0 0 0 0 0 0 9.4195 6.4345 -1.1541 H 0 0 0 0 0 0 7.6600 6.5451 -1.0792 H 0 0 0 0 0 0 8.5775 7.6415 -2.1279 H 0 0 0 0 0 0 6.8674 7.0609 -4.3404 C 0 0 0 0 0 0 5.6606 7.1457 -5.2644 C 0 0 0 0 0 0 5.6396 8.1208 -5.7624 H 0 0 0 0 0 0 4.7229 7.0433 -4.7109 H 0 0 0 0 0 0 5.7020 6.3741 -6.0393 H 0 0 0 0 0 0 7.7473 7.3370 -4.9311 H 0 0 0 0 0 0 6.7575 7.8254 -3.5626 H 0 0 0 0 0 0 7.1761 4.9363 -4.5116 H 0 0 0 0 0 0 4.6753 3.7456 -1.0050 H 0 0 0 0 0 0 -4.7632 -4.3981 -0.1795 O 0 0 0 0 0 0 -5.0713 -5.6113 0.5195 C 0 0 1 0 0 0 -6.5625 -5.9016 0.3238 C 0 0 0 0 0 0 -7.3303 -5.0370 1.1592 O 0 0 0 0 0 0 -8.2596 -5.1213 0.8859 H 0 0 0 0 0 0 -6.8048 -6.9303 0.6073 H 0 0 0 0 0 0 -6.8675 -5.7245 -0.7129 H 0 0 0 0 0 0 -4.8797 -5.4470 1.5882 H 0 0 0 0 0 0 -4.1852 -6.7467 -0.0084 C 0 0 1 0 0 0 -4.3637 -7.0040 -1.4088 O 0 0 0 0 0 0 -5.2932 -7.2414 -1.5680 H 0 0 0 0 0 0 -4.3892 -7.6874 0.5153 H 0 0 0 0 0 0 -2.7222 -6.3559 0.1741 C 0 0 1 0 0 0 -1.8829 -7.3301 -0.4637 O 0 0 0 0 0 0 -2.3775 -7.5898 -1.2709 H 0 0 0 0 0 0 -2.4581 -6.3583 1.2385 H 0 0 0 0 0 0 -2.4050 -4.9860 -0.4357 C 0 0 2 0 0 0 -2.3944 -5.0420 -1.5310 H 0 0 0 0 0 0 -1.0665 -4.6575 -0.0312 O 0 0 0 0 0 0 -0.5335 -5.4521 -0.2348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 15 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 40 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 5 17 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 43 1 0 0 0 17 38 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 35 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 82 1 0 0 0 33 98 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 49 1 0 0 0 49 50 1 0 0 0 49 81 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 56 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 52 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 59 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 59 62 1 0 0 0 62 63 1 0 0 0 62 73 1 0 0 0 62 80 1 0 0 0 63 64 1 0 0 0 63 68 1 0 0 0 63 69 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 64 67 1 0 0 0 69 70 1 0 0 0 69 71 1 0 0 0 69 72 1 0 0 0 73 74 1 0 0 0 73 78 1 0 0 0 73 79 1 0 0 0 74 75 1 0 0 0 74 76 1 0 0 0 74 77 1 0 0 0 82 83 1 0 0 0 83 84 1 0 0 0 83 89 1 0 0 0 83 90 1 0 0 0 84 85 1 0 0 0 84 87 1 0 0 0 84 88 1 0 0 0 85 86 1 0 0 0 90 91 1 0 0 0 90 93 1 0 0 0 90 94 1 0 0 0 91 92 1 0 0 0 94 95 1 0 0 0 94 97 1 0 0 0 94 98 1 0 0 0 95 96 1 0 0 0 98 99 1 0 0 0 98100 1 0 0 0 100101 1 0 0 0 M END > 196 > SO_UY_003.1 > 3 > 0 > 0 > 0 > 0 > 13 > 1 > -2 > 576.855 > 4.597 > 932.857 > 755.159 > 154.749 > 22.949 > 0.000 > 1860.607 > 4.000 > 10.200 > 0.0113560 > 0.0218680 > 0.7842470 > 60.179 > 17.590 > 31.289 > 16.211 > 5.193 > -7.017 > -6.719 > -5.133 > 337.610 > -1.897 > 152.976 > -3.043 > 9.307 > -1.174 > 6 > 0.948 > 1 > 76.686 > 0.000 > 0.000 > 98.734 > 6 > 2 > 1 > 23 > 0 > 23 > 20 > 41 > 5e-05 $$$$ SO_UY_006 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.3150 0.4311 -1.0877 C 0 0 0 0 0 0 0.2749 0.7163 -1.9633 C 0 0 0 0 0 0 0.4620 1.2878 -2.8685 H 0 0 0 0 0 0 -1.0183 0.2686 -1.6794 C 0 0 0 0 0 0 -1.9589 0.6083 -2.6118 O 0 0 0 0 0 0 -2.8281 0.2705 -2.3518 H 0 0 0 0 0 0 -1.3040 -0.4735 -0.5183 C 0 0 0 0 0 0 -2.6887 -0.9966 -0.2031 C 0 0 0 0 0 0 -2.9958 -2.2788 -0.9318 C 0 0 0 0 0 0 -3.0670 -2.1752 -2.0142 H 0 0 0 0 0 0 -3.1932 -3.5058 -0.4100 C 0 0 0 0 0 0 -3.4976 -4.6780 -1.3073 C 0 0 0 0 0 0 -3.5347 -4.3962 -2.3649 H 0 0 0 0 0 0 -4.4679 -5.1130 -1.0459 H 0 0 0 0 0 0 -2.7287 -5.4497 -1.1967 H 0 0 0 0 0 0 -3.1280 -3.8544 1.0513 C 0 0 0 0 0 0 -2.8986 -3.0058 1.6975 H 0 0 0 0 0 0 -2.3539 -4.6102 1.2218 H 0 0 0 0 0 0 -4.0879 -4.2653 1.3817 H 0 0 0 0 0 0 -3.4373 -0.2455 -0.4842 H 0 0 0 0 0 0 -2.8219 -1.0885 0.8786 H 0 0 0 0 0 0 -0.2334 -0.7551 0.3486 C 0 0 0 0 0 0 -0.4766 -1.4840 1.4891 O 0 0 0 0 0 0 0.3817 -1.5917 1.9687 H 0 0 0 0 0 0 1.0605 -0.2997 0.0638 C 0 0 0 0 0 0 2.1725 -0.5780 0.9712 C 0 0 0 0 0 0 1.9794 -1.2443 1.9841 O 0 0 0 0 0 0 3.4829 -0.0280 0.6157 C 0 0 0 0 0 0 4.3050 -0.2014 1.2985 H 0 0 0 0 0 0 3.5972 0.6687 -0.5219 C 0 0 0 0 0 0 4.8810 1.2540 -0.9383 C 0 0 0 0 0 0 2.5627 0.8951 -1.4149 O 0 0 0 0 0 0 5.4352 0.8711 -2.1708 C 0 0 0 0 0 0 4.9250 0.1417 -2.7974 H 0 0 0 0 0 0 6.6448 1.4169 -2.6110 C 0 0 0 0 0 0 7.0490 1.1024 -3.5683 H 0 0 0 0 0 0 7.3015 2.3537 -1.8181 C 0 0 0 0 0 0 8.4835 2.9131 -2.2111 O 0 0 0 0 0 0 8.7375 2.5350 -3.0692 H 0 0 0 0 0 0 6.7696 2.7564 -0.5971 C 0 0 0 0 0 0 7.3036 3.4934 -0.0058 H 0 0 0 0 0 0 5.5598 2.2086 -0.1649 C 0 0 0 0 0 0 5.0108 2.6192 1.0212 O 0 0 0 0 0 0 5.5547 3.3342 1.3907 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 22 23 1 0 0 0 22 25 2 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 33 2 0 0 0 31 42 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 37 2 0 0 0 37 38 1 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 40 41 1 0 0 0 40 42 2 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 M END > 197 > SO_UY_006.1 > 0 > 0 > 0 > 0 > 0 > 6 > 0 > -2 > 354.359 > 4.743 > 628.480 > 192.656 > 202.976 > 232.848 > 0.000 > 1092.137 > 3.000 > 4.500 > 0.0205970 > 0.0124020 > 0.8160650 > 35.924 > 12.089 > 19.060 > 11.699 > 2.747 > -4.829 > -5.392 > -5.619 > 117.782 > -1.830 > 49.011 > -3.864 > 9.010 > 0.633 > 7 > 0.313 > 2 > 80.098 > 0.000 > 0.000 > 115.296 > 6 > 0 > 1 > 16 > 0 > 16 > 0 > 26 > 0.000719 $$$$ SO_UY_007 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.1620 0.4408 -1.2208 C 0 0 0 0 0 0 0.0384 0.8138 -1.9790 C 0 0 0 0 0 0 0.1685 1.7953 -3.1251 C 0 0 0 0 0 0 0.5943 1.1230 -4.4032 C 0 0 0 0 0 0 -0.1425 0.4171 -4.7875 H 0 0 0 0 0 0 1.7320 1.2963 -5.1048 C 0 0 0 0 0 0 1.9707 0.5201 -6.3740 C 0 0 0 0 0 0 2.0998 1.2050 -7.2186 H 0 0 0 0 0 0 1.1402 -0.1515 -6.6156 H 0 0 0 0 0 0 2.8744 -0.0910 -6.2798 H 0 0 0 0 0 0 2.8541 2.2258 -4.7346 C 0 0 0 0 0 0 2.6692 2.7966 -3.8232 H 0 0 0 0 0 0 3.0237 2.9483 -5.5400 H 0 0 0 0 0 0 3.7776 1.6571 -4.5839 H 0 0 0 0 0 0 0.8397 2.6070 -2.8288 H 0 0 0 0 0 0 -0.7906 2.2972 -3.3040 H 0 0 0 0 0 0 -1.1962 0.2175 -1.6701 C 0 0 0 0 0 0 -2.2899 0.5447 -2.4232 O 0 0 0 0 0 0 -3.0548 0.0356 -2.1080 H 0 0 0 0 0 0 -1.3260 -0.6997 -0.6242 C 0 0 0 0 0 0 -2.2818 -1.1536 -0.3809 H 0 0 0 0 0 0 -0.2040 -1.0449 0.1177 C 0 0 0 0 0 0 -0.3643 -1.9509 1.1333 O 0 0 0 0 0 0 0.5214 -2.0829 1.5535 H 0 0 0 0 0 0 1.0362 -0.4821 -0.1844 C 0 0 0 0 0 0 2.2263 -0.8644 0.5728 C 0 0 0 0 0 0 2.1266 -1.6538 1.5077 O 0 0 0 0 0 0 3.5029 -0.2832 0.1547 C 0 0 0 0 0 0 4.3969 -0.5967 0.6783 H 0 0 0 0 0 0 3.5038 0.5868 -0.8618 C 0 0 0 0 0 0 4.7491 1.1969 -1.3536 C 0 0 0 0 0 0 2.3728 1.0093 -1.5376 O 0 0 0 0 0 0 5.8155 0.4324 -1.8554 C 0 0 0 0 0 0 5.6998 -0.9329 -1.8840 O 0 0 0 0 0 0 6.4690 -1.3127 -2.3387 H 0 0 0 0 0 0 6.9763 1.0406 -2.3429 C 0 0 0 0 0 0 7.7945 0.4408 -2.7265 H 0 0 0 0 0 0 7.0635 2.4303 -2.3372 C 0 0 0 0 0 0 8.1705 3.0767 -2.8071 O 0 0 0 0 0 0 8.8283 2.4170 -3.0819 H 0 0 0 0 0 0 6.0178 3.2103 -1.8557 C 0 0 0 0 0 0 6.0975 4.2937 -1.8636 H 0 0 0 0 0 0 4.8629 2.5960 -1.3662 C 0 0 0 0 0 0 4.0498 3.2180 -0.9974 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 17 18 1 0 0 0 17 20 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 2 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 33 2 0 0 0 31 43 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 38 39 1 0 0 0 38 41 1 0 0 0 39 40 1 0 0 0 41 42 1 0 0 0 41 43 2 0 0 0 43 44 1 0 0 0 M END > 198 > SO_UY_007.1 > 0 > 0 > 0 > 0 > 0 > 6 > 0 > -2 > 354.359 > 5.994 > 586.338 > 159.339 > 223.558 > 203.440 > 0.000 > 1062.018 > 3.000 > 4.500 > 0.0338350 > 0.0132930 > 0.8585620 > 34.438 > 11.810 > 18.920 > 11.537 > 2.413 > -4.119 > -5.392 > -4.791 > 75.144 > -1.820 > 30.153 > -4.347 > 8.980 > 0.660 > 7 > 0.265 > 2 > 74.650 > 0.000 > 0.000 > 116.052 > 6 > 0 > 1 > 16 > 0 > 16 > 0 > 26 > 0.001211 $$$$ SO_UY_008 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.2834 0.5790 -0.0663 C 0 0 0 0 0 0 0.1208 1.3709 -0.1328 C 0 0 0 0 0 0 -1.1189 0.7773 0.1147 C 0 0 0 0 0 0 -1.2029 -0.5820 0.4194 C 0 0 0 0 0 0 -2.1822 -1.0156 0.6035 H 0 0 0 0 0 0 -0.0467 -1.3605 0.4834 C 0 0 0 0 0 0 -0.1642 -2.6881 0.7798 O 0 0 0 0 0 0 -1.0963 -2.9197 0.9202 H 0 0 0 0 0 0 1.2045 -0.7856 0.2441 C 0 0 0 0 0 0 2.4558 -1.5579 0.3035 C 0 0 0 0 0 0 2.5207 -2.7489 0.5763 O 0 0 0 0 0 0 3.6987 -0.8339 0.0095 C 0 0 0 0 0 0 4.6160 -1.4075 0.0571 H 0 0 0 0 0 0 3.6472 0.4659 -0.2887 C 0 0 0 0 0 0 4.8642 1.2369 -0.5975 C 0 0 0 0 0 0 2.4832 1.2066 -0.3195 O 0 0 0 0 0 0 0.1676 2.7924 -0.4563 C 0 0 0 0 0 0 1.1166 3.2734 -0.6668 H 0 0 0 0 0 0 -0.9782 3.4775 -0.4843 C 0 0 0 0 0 0 -0.9504 4.5384 -0.7216 H 0 0 0 0 0 0 -2.3243 2.8566 -0.1997 C 0 0 0 0 0 0 -3.2377 3.0481 -1.4164 C 0 0 0 0 0 0 -2.8311 2.5325 -2.2949 H 0 0 0 0 0 0 -3.3697 4.1059 -1.6693 H 0 0 0 0 0 0 -4.2271 2.6118 -1.2347 H 0 0 0 0 0 0 -2.9473 3.5345 1.0264 C 0 0 0 0 0 0 -3.9320 3.1075 1.2506 H 0 0 0 0 0 0 -3.0652 4.6143 0.8836 H 0 0 0 0 0 0 -2.3310 3.3708 1.9187 H 0 0 0 0 0 0 -2.3120 1.4415 0.0775 O 0 0 0 0 0 0 5.8385 0.7332 -1.4764 C 0 0 0 0 0 0 5.7049 -0.2381 -1.9441 H 0 0 0 0 0 0 6.9699 1.4927 -1.7561 C 0 0 0 0 0 0 7.9516 1.0527 -2.6017 O 0 0 0 0 0 0 7.6938 0.1756 -2.9358 H 0 0 0 0 0 0 7.1420 2.7469 -1.1789 C 0 0 0 0 0 0 8.2626 3.4715 -1.4712 O 0 0 0 0 0 0 8.7600 2.8942 -2.0858 H 0 0 0 0 0 0 6.1900 3.2673 -0.3174 C 0 0 0 0 0 0 6.3299 4.2475 0.1271 H 0 0 0 0 0 0 5.0491 2.5124 -0.0301 C 0 0 0 0 0 0 4.3054 2.9254 0.6489 H 0 0 0 0 0 0 1 2 2 0 0 0 1 9 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 2 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 31 2 0 0 0 15 41 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 36 2 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 39 40 1 0 0 0 39 41 2 0 0 0 41 42 1 0 0 0 M END > 199 > SO_UY_008.1 > 0 > 0 > 0 > 0 > 0 > 3 > 0 > -2 > 352.343 > 4.098 > 606.868 > 152.265 > 192.217 > 262.386 > 0.000 > 1057.750 > 2.000 > 4.500 > 0.0158760 > 0.0104870 > 0.8272940 > 36.757 > 11.671 > 17.961 > 10.972 > 2.805 > -5.084 > -5.633 > -5.578 > 148.974 > -1.490 > 63.180 > -3.850 > 8.864 > 0.707 > 3 > 0.443 > 3 > 82.264 > 0.000 > 0.000 > 103.548 > 6 > 0 > 0 > 20 > 0 > 20 > 1 > 26 > 0.00038 $$$$ SO_UY_009 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.1346 0.4010 -0.0973 C 0 0 0 0 0 0 -0.1500 0.8006 -0.5043 C 0 0 0 0 0 0 -1.2477 0.0296 -0.0932 C 0 0 0 0 0 0 -1.0917 -1.1522 0.6572 C 0 0 0 0 0 0 -2.2916 -2.0231 0.9792 C 0 0 0 0 0 0 -3.0526 -1.5203 2.1765 C 0 0 0 0 0 0 -2.4412 -1.3643 3.0662 H 0 0 0 0 0 0 -4.3685 -1.2443 2.2691 C 0 0 0 0 0 0 -4.9485 -0.7256 3.5608 C 0 0 0 0 0 0 -5.7090 -1.4163 3.9396 H 0 0 0 0 0 0 -5.4148 0.2521 3.4000 H 0 0 0 0 0 0 -4.1901 -0.6063 4.3417 H 0 0 0 0 0 0 -5.3818 -1.4176 1.1711 C 0 0 0 0 0 0 -4.9718 -1.8591 0.2611 H 0 0 0 0 0 0 -5.8128 -0.4473 0.9027 H 0 0 0 0 0 0 -6.1924 -2.0727 1.5081 H 0 0 0 0 0 0 -1.9793 -3.0562 1.1711 H 0 0 0 0 0 0 -2.9121 -2.0952 0.0807 H 0 0 0 0 0 0 0.2091 -1.5080 1.0663 C 0 0 0 0 0 0 0.4038 -2.6304 1.8258 O 0 0 0 0 0 0 -0.3458 -2.7643 2.4263 H 0 0 0 0 0 0 1.3214 -0.7384 0.6930 C 0 0 0 0 0 0 2.6964 -1.0646 1.1168 C 0 0 0 0 0 0 2.9930 -2.0312 1.8065 O 0 0 0 0 0 0 3.7630 -0.1525 0.6816 C 0 0 0 0 0 0 4.7708 -0.3766 1.0080 H 0 0 0 0 0 0 3.4531 0.8983 -0.0791 C 0 0 0 0 0 0 4.4745 1.8418 -0.5582 C 0 0 0 0 0 0 2.1795 1.1920 -0.5129 O 0 0 0 0 0 0 -0.3452 2.0633 -1.3225 C 0 0 0 0 0 0 -1.2562 1.9835 -1.9288 H 0 0 0 0 0 0 0.4545 2.1415 -2.0652 H 0 0 0 0 0 0 -0.4602 3.2896 -0.4561 C 0 0 0 0 0 0 -1.3408 3.2859 0.1867 H 0 0 0 0 0 0 0.3637 4.3544 -0.3950 C 0 0 0 0 0 0 1.6157 4.5383 -1.2066 C 0 0 0 0 0 0 1.8043 3.7282 -1.9126 H 0 0 0 0 0 0 2.4851 4.6074 -0.5445 H 0 0 0 0 0 0 1.5530 5.4642 -1.7882 H 0 0 0 0 0 0 0.0721 5.4918 0.5495 C 0 0 0 0 0 0 -0.0535 6.4254 -0.0087 H 0 0 0 0 0 0 0.8981 5.6174 1.2573 H 0 0 0 0 0 0 -0.8410 5.3278 1.1314 H 0 0 0 0 0 0 -2.4917 0.4770 -0.4561 O 0 0 0 0 0 0 -3.1410 0.1643 0.1952 H 0 0 0 0 0 0 4.5982 2.0556 -1.9416 C 0 0 0 0 0 0 3.9606 1.5142 -2.6383 H 0 0 0 0 0 0 5.5327 2.9643 -2.4452 C 0 0 0 0 0 0 5.6021 3.1091 -3.5187 H 0 0 0 0 0 0 6.3469 3.6662 -1.5622 C 0 0 0 0 0 0 7.2699 4.5668 -2.0102 O 0 0 0 0 0 0 7.2465 4.5811 -2.9814 H 0 0 0 0 0 0 6.2423 3.4769 -0.1879 C 0 0 0 0 0 0 6.8889 4.0439 0.4740 H 0 0 0 0 0 0 5.3042 2.5694 0.3086 C 0 0 0 0 0 0 5.1744 2.4011 1.6617 O 0 0 0 0 0 0 5.7743 3.0160 2.1158 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 19 20 1 0 0 0 19 22 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 2 0 0 0 28 55 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 35 2 0 0 0 35 36 1 0 0 0 35 40 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 50 51 1 0 0 0 50 53 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 53 55 2 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 M END > 200 > SO_UY_009.1 > 1 > 0 > 0 > 0 > 0 > 8 > 0 > -2 > 422.477 > 5.134 > 720.034 > 353.524 > 190.666 > 175.845 > 0.000 > 1325.121 > 3.000 > 4.500 > 0.0198920 > 0.0108250 > 0.8103060 > 43.420 > 13.811 > 21.502 > 11.007 > 4.215 > -6.080 > -6.751 > -5.440 > 154.106 > -1.855 > 65.536 > -3.646 > 8.949 > 0.384 > 10 > 0.836 > 1 > 90.786 > 0.000 > 0.000 > 112.779 > 6 > 0 > 2 > 16 > 0 > 16 > 0 > 31 > 7.9e-05 $$$$ SO_UY_010 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 1.2298 0.7500 -0.1500 C 0 0 0 0 0 0 0.0000 1.4200 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 H 0 0 0 0 0 0 -1.2298 0.7100 0.0000 C 0 0 0 0 0 0 -2.1651 1.2500 0.0000 H 0 0 0 0 0 0 -1.2298 -0.7100 0.0000 C 0 0 0 0 0 0 -2.4214 -1.3980 0.0000 O 0 0 0 0 0 0 -3.2184 -0.8399 0.0000 H 0 0 0 0 0 0 -0.0000 -1.4200 0.0000 C 0 0 0 0 0 0 -0.0000 -2.5000 0.0000 H 0 0 0 0 0 0 1.2298 -0.7500 0.1500 C 0 0 0 0 0 0 2.6563 -1.2135 -0.1500 O 0 0 0 0 0 0 3.5380 -0.0000 -0.1500 C 0 0 0 0 0 0 4.9677 0.0193 -0.3909 C 0 0 0 0 0 0 2.6563 1.2135 0.1500 C 0 0 0 0 0 0 2.9723 2.1859 0.4979 H 0 0 0 0 0 0 5.6591 -1.1919 -0.6582 C 0 0 0 0 0 0 5.1201 -2.1274 -0.6821 H 0 0 0 0 0 0 7.0593 -1.1730 -0.8941 C 0 0 0 0 0 0 7.7292 -2.3466 -1.1531 O 0 0 0 0 0 0 8.6856 -2.2495 -1.3038 H 0 0 0 0 0 0 7.7680 0.0571 -0.8626 C 0 0 0 0 0 0 8.8329 0.0715 -1.0420 H 0 0 0 0 0 0 7.0767 1.2683 -0.5953 C 0 0 0 0 0 0 7.7635 2.4602 -0.5648 O 0 0 0 0 0 0 7.2188 3.2439 -0.3752 H 0 0 0 0 0 0 5.6765 1.2494 -0.3594 C 0 0 0 0 0 0 5.1507 2.1705 -0.1561 H 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 17 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 2 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 M END > 201 > SO_UY_010.1 > 0 > 0 > 0 > 0 > 0 > 3 > 0 > -2 > 242.231 > 4.431 > 477.091 > 0.000 > 164.734 > 312.357 > 0.000 > 779.752 > 3.000 > 2.750 > 0.0251790 > 0.0099840 > 0.8587520 > 26.108 > 9.391 > 14.858 > 10.553 > 1.812 > -3.123 > -3.705 > -5.307 > 271.474 > -1.107 > 120.859 > -3.167 > 8.101 > 1.085 > 4 > -0.103 > 3 > 81.113 > 0.000 > 0.000 > 77.666 > 4 > 0 > 0 > 15 > 0 > 15 > 0 > 18 > 0.124196 $$$$ SO_UY_011 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.4459 0.8543 0.1036 C 0 0 0 0 0 0 0.1828 1.4011 0.3940 C 0 0 0 0 0 0 0.0462 2.4759 0.4655 H 0 0 0 0 0 0 -0.9010 0.5320 0.5906 C 0 0 0 0 0 0 -1.8761 0.9562 0.8150 H 0 0 0 0 0 0 -0.7225 -0.8493 0.4981 C 0 0 0 0 0 0 -1.7718 -1.7059 0.6879 O 0 0 0 0 0 0 -2.5712 -1.1882 0.8786 H 0 0 0 0 0 0 0.5190 -1.4186 0.2110 C 0 0 0 0 0 0 0.6582 -2.4896 0.1389 H 0 0 0 0 0 0 1.5711 -0.5262 0.0222 C 0 0 0 0 0 0 2.8575 -0.8656 -0.2652 O 0 0 0 0 0 0 3.5775 0.2935 -0.3723 C 0 0 0 0 0 0 4.9999 0.1478 -0.6773 C 0 0 0 0 0 0 2.7424 1.3741 -0.1518 C 0 0 0 0 0 0 3.0240 2.4170 -0.1712 H 0 0 0 0 0 0 5.5717 -1.1099 -0.9082 C 0 0 0 0 0 0 4.9618 -2.0101 -0.8637 H 0 0 0 0 0 0 6.9350 -1.2429 -1.1955 C 0 0 0 0 0 0 7.3669 -2.5275 -1.3880 O 0 0 0 0 0 0 8.3246 -2.5440 -1.5294 H 0 0 0 0 0 0 7.7766 -0.1246 -1.2713 C 0 0 0 0 0 0 9.2584 -0.2315 -1.5565 C 0 0 0 0 0 0 10.0576 -0.5459 -0.3188 C 0 0 0 0 0 0 9.8607 -1.5299 0.1058 H 0 0 0 0 0 0 10.9675 0.2292 0.3042 C 0 0 0 0 0 0 11.6720 -0.2645 1.5415 C 0 0 0 0 0 0 12.7542 -0.2892 1.3766 H 0 0 0 0 0 0 11.3573 -1.2737 1.8273 H 0 0 0 0 0 0 11.4636 0.3995 2.3869 H 0 0 0 0 0 0 11.3684 1.6155 -0.1175 C 0 0 0 0 0 0 10.8504 1.9731 -1.0087 H 0 0 0 0 0 0 12.4422 1.6464 -0.3307 H 0 0 0 0 0 0 11.1575 2.3276 0.6876 H 0 0 0 0 0 0 9.6108 0.6707 -2.0646 H 0 0 0 0 0 0 9.4344 -1.0212 -2.2975 H 0 0 0 0 0 0 7.1960 1.1308 -1.0326 C 0 0 0 0 0 0 7.9896 2.2462 -1.0876 O 0 0 0 0 0 0 7.4624 3.0310 -0.8663 H 0 0 0 0 0 0 5.8335 1.2716 -0.7434 C 0 0 0 0 0 0 5.4239 2.2619 -0.5670 H 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 17 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 37 38 1 0 0 0 37 40 2 0 0 0 38 39 1 0 0 0 40 41 1 0 0 0 M END > 202 > SO_UY_011.1 > 0 > 0 > 0 > 0 > 0 > 5 > 0 > -1 > 310.349 > 4.264 > 596.615 > 192.805 > 126.027 > 277.782 > 0.000 > 1018.806 > 3.000 > 2.750 > 0.0178490 > 0.0079840 > 0.8207270 > 34.061 > 11.148 > 17.149 > 9.901 > 3.510 > -4.862 > -5.045 > -5.758 > 632.102 > -0.985 > 301.318 > -2.384 > 8.417 > 0.708 > 7 > 0.419 > 3 > 100.000 > 0.000 > 0.000 > 70.905 > 4 > 0 > 1 > 15 > 0 > 15 > 0 > 23 > 0.017615 $$$$ SO_UY_012 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.1320 0.8630 0.2900 C 0 0 0 0 0 0 -0.1140 1.4260 0.5880 C 0 0 0 0 0 0 -0.1880 2.4680 0.8780 H 0 0 0 0 0 0 -2.4770 1.1370 0.7580 O 0 0 0 0 0 0 -2.3760 2.0620 1.0320 H 0 0 0 0 0 0 2.4910 -0.8170 -0.3220 O 0 0 0 0 0 0 -1.2400 0.6030 0.4840 C 0 0 0 0 0 0 -1.1560 -0.7520 0.0960 C 0 0 0 0 0 0 0.0980 -1.3570 -0.1720 C 0 0 0 0 0 0 1.1930 -0.4740 -0.0720 C 0 0 0 0 0 0 3.2700 0.2870 -0.1200 C 0 0 0 0 0 0 4.7040 0.1130 -0.3410 C 0 0 0 0 0 0 2.4690 1.3440 0.2600 C 0 0 0 0 0 0 2.7970 2.3480 0.4890 H 0 0 0 0 0 0 5.2270 -1.1170 -0.7700 C 0 0 0 0 0 0 4.5740 -1.9690 -0.9480 H 0 0 0 0 0 0 6.5960 -1.2720 -0.9800 C 0 0 0 0 0 0 7.0390 -2.4930 -1.3990 O 0 0 0 0 0 0 8.0040 -2.4560 -1.5020 H 0 0 0 0 0 0 7.4740 -0.2180 -0.7680 C 0 0 0 0 0 0 8.5420 -0.3230 -0.9270 H 0 0 0 0 0 0 6.9640 1.0030 -0.3420 C 0 0 0 0 0 0 7.8520 2.0200 -0.1430 O 0 0 0 0 0 0 7.3750 2.8130 0.1520 H 0 0 0 0 0 0 5.5950 1.1790 -0.1280 C 0 0 0 0 0 0 5.2240 2.1430 0.2060 H 0 0 0 0 0 0 -2.3790 -1.3880 0.0650 O 0 0 0 0 0 0 -2.5120 -2.5220 -0.7820 C 0 0 0 0 0 0 -2.0860 -2.3340 -1.7760 H 0 0 0 0 0 0 -3.5840 -2.6780 -0.9460 H 0 0 0 0 0 0 -1.9170 -3.7230 -0.1090 C 0 0 0 0 0 0 -2.8570 -4.7360 0.4660 C 0 0 0 0 0 0 -2.3250 -5.5570 0.9580 H 0 0 0 0 0 0 -3.4800 -5.1670 -0.3230 H 0 0 0 0 0 0 -3.5100 -4.2680 1.2100 H 0 0 0 0 0 0 -0.5810 -3.8260 -0.0200 C 0 0 0 0 0 0 -0.1310 -4.6870 0.4670 H 0 0 0 0 0 0 0.3460 -2.7890 -0.5780 C 0 0 0 0 0 0 0.3510 -2.8540 -1.6730 H 0 0 0 0 0 0 1.3570 -3.0750 -0.2570 H 0 0 0 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 1 13 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 6 10 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 12 15 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 2 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 36 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M END > 203 > SO_UY_012.1 > 0 > 0 > 0 > 0 > 0 > 3 > 0 > -2 > 324.332 > 2.461 > 572.060 > 181.573 > 158.808 > 231.679 > 0.000 > 990.811 > 3.000 > 3.500 > 0.0061110 > 0.0105970 > 0.8402030 > 33.784 > 10.821 > 17.513 > 10.932 > 2.797 > -4.591 > -4.947 > -5.223 > 308.973 > -1.117 > 139.000 > -3.342 > 8.440 > 0.783 > 7 > 0.336 > 3 > 87.889 > 0.000 > 0.000 > 80.094 > 5 > 0 > 1 > 20 > 0 > 15 > 2 > 24 > 0.003781 $$$$ SO_UY_013 3D Structure written by MMmdl. 80 87 0 0 1 0 999 V2000 1.2486 0.8071 -0.3717 C 0 0 0 0 0 0 -0.0400 1.3231 -0.1425 C 0 0 0 0 0 0 -0.1880 2.3748 0.0847 H 0 0 0 0 0 0 -1.1382 0.4516 -0.2126 C 0 0 0 0 0 0 -2.1332 0.8510 -0.0353 H 0 0 0 0 0 0 -0.9486 -0.9002 -0.5047 C 0 0 0 0 0 0 -2.0087 -1.7603 -0.5758 O 0 0 0 0 0 0 -2.8270 -1.2681 -0.3971 H 0 0 0 0 0 0 0.3168 -1.4377 -0.7364 C 0 0 0 0 0 0 0.4651 -2.4855 -0.9630 H 0 0 0 0 0 0 1.3808 -0.5449 -0.6587 C 0 0 0 0 0 0 2.6887 -0.8612 -0.8497 O 0 0 0 0 0 0 3.4190 0.2839 -0.6866 C 0 0 0 0 0 0 4.8636 0.1513 -0.8538 C 0 0 0 0 0 0 2.5678 1.3339 -0.3925 C 0 0 0 0 0 0 2.8561 2.3597 -0.2121 H 0 0 0 0 0 0 5.4514 -1.0876 -1.1367 C 0 0 0 0 0 0 4.8230 -1.9712 -1.2180 H 0 0 0 0 0 0 6.8361 -1.2006 -1.3067 C 0 0 0 0 0 0 7.3771 -2.4409 -1.5158 O 0 0 0 0 0 0 6.6634 -3.1009 -1.5250 H 0 0 0 0 0 0 7.6798 -0.0833 -1.2335 C 0 0 0 0 0 0 7.0925 1.1350 -0.8688 C 0 0 0 0 0 0 5.7054 1.2579 -0.7123 C 0 0 0 0 0 0 5.3033 2.2361 -0.4588 H 0 0 0 0 0 0 9.1780 -0.1720 -1.4302 C 0 0 2 0 0 0 9.5537 -0.7520 -0.5798 H 0 0 0 0 0 0 9.7823 1.2403 -1.4425 C 0 0 1 0 0 0 9.4629 1.7197 -2.3889 H 0 0 0 0 0 0 9.2156 2.1614 -0.3584 C 0 0 2 0 0 0 9.3539 1.8753 1.1430 C 0 0 0 0 0 0 7.7921 2.2903 -0.6348 O 0 0 0 0 0 0 11.3100 1.1681 -1.5022 C 0 0 2 0 0 0 11.6850 0.4823 -0.7333 H 0 0 0 0 0 0 11.9178 2.5153 -1.2076 C 0 0 0 0 0 0 11.1224 3.5749 -0.7566 C 0 0 0 0 0 0 9.7708 3.4888 -0.5638 O 0 0 0 0 0 0 9.6708 -0.8866 -2.6765 C 0 0 0 0 0 0 9.0820 -1.7212 -3.0471 H 0 0 0 0 0 0 10.8048 -0.5560 -3.3287 C 0 0 0 0 0 0 11.2494 -1.2863 -4.5636 C 0 0 0 0 0 0 10.5510 -2.0800 -4.8490 H 0 0 0 0 0 0 12.2289 -1.7470 -4.3999 H 0 0 0 0 0 0 11.3273 -0.5922 -5.4066 H 0 0 0 0 0 0 11.7073 0.5754 -2.8750 C 0 0 0 0 0 0 11.6843 1.3598 -3.6434 H 0 0 0 0 0 0 12.7408 0.2104 -2.8242 H 0 0 0 0 0 0 13.3013 2.7230 -1.3410 C 0 0 0 0 0 0 13.9542 1.9131 -1.6588 H 0 0 0 0 0 0 13.8689 3.9699 -1.0666 C 0 0 0 0 0 0 14.9401 4.1027 -1.1828 H 0 0 0 0 0 0 13.0517 5.0150 -0.6521 C 0 0 0 0 0 0 13.5612 6.2499 -0.3751 O 0 0 0 0 0 0 14.5238 6.2237 -0.4998 H 0 0 0 0 0 0 11.6841 4.8268 -0.4998 C 0 0 0 0 0 0 11.0561 5.6480 -0.1676 H 0 0 0 0 0 0 10.1035 0.8195 1.6848 C 0 0 0 0 0 0 10.6165 0.1362 1.0228 H 0 0 0 0 0 0 10.2238 0.5981 3.0749 C 0 0 0 0 0 0 11.0029 -0.5866 3.6170 C 0 0 0 0 0 0 11.9214 -1.2890 2.6505 C 0 0 0 0 0 0 12.9115 -0.8399 2.5706 H 0 0 0 0 0 0 11.6570 -2.3927 1.9225 C 0 0 0 0 0 0 12.7039 -2.9864 1.0173 C 0 0 0 0 0 0 12.9072 -4.0237 1.3028 H 0 0 0 0 0 0 13.6509 -2.4382 1.0602 H 0 0 0 0 0 0 12.3587 -2.9715 -0.0219 H 0 0 0 0 0 0 10.3358 -3.1117 1.9009 C 0 0 0 0 0 0 9.5575 -2.6046 2.4761 H 0 0 0 0 0 0 10.4502 -4.1218 2.3071 H 0 0 0 0 0 0 9.9691 -3.1925 0.8718 H 0 0 0 0 0 0 10.2944 -1.2944 4.0619 H 0 0 0 0 0 0 11.6427 -0.2375 4.4381 H 0 0 0 0 0 0 9.5481 1.4780 3.9309 C 0 0 0 0 0 0 9.5615 1.3698 5.2936 O 0 0 0 0 0 0 10.1406 0.6459 5.5730 H 0 0 0 0 0 0 8.8000 2.5380 3.4262 C 0 0 0 0 0 0 8.2874 3.2124 4.1070 H 0 0 0 0 0 0 8.7073 2.7356 2.0501 C 0 0 0 0 0 0 8.1212 3.5756 1.6800 H 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 17 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 38 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 37 1 0 0 0 31 57 2 0 0 0 31 79 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 45 1 0 0 0 35 36 2 0 0 0 35 48 1 0 0 0 36 37 1 0 0 0 36 55 1 0 0 0 38 39 1 0 0 0 38 40 2 0 0 0 40 41 1 0 0 0 40 45 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 52 55 2 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 59 60 1 0 0 0 59 74 2 0 0 0 60 61 1 0 0 0 60 72 1 0 0 0 60 73 1 0 0 0 61 62 1 0 0 0 61 63 2 0 0 0 63 64 1 0 0 0 63 68 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 64 67 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 68 71 1 0 0 0 74 75 1 0 0 0 74 77 1 0 0 0 75 76 1 0 0 0 77 78 1 0 0 0 77 79 2 0 0 0 79 80 1 0 0 0 M END > 204 > SO_UY_013.1 > 5 > 0 > 0 > 0 > 0 > 6 > 1 > -2 > 614.693 > 3.867 > 893.815 > 270.315 > 181.499 > 442.001 > 0.000 > 1764.924 > 4.000 > 5.000 > 0.0084710 > 0.0111880 > 0.7901960 > 64.847 > 19.861 > 31.111 > 15.571 > 6.933 > -9.072 > -11.216 > -7.035 > 188.256 > -1.736 > 81.365 > -2.731 > 8.422 > 0.717 > 12 > 1.895 > 1 > 82.334 > 0.000 > 0.000 > 107.117 > 7 > 2 > 2 > 36 > 0 > 36 > 5 > 46 > 1e-06 $$$$ SO_UY_014 3D Structure written by MMmdl. 98102 0 0 1 0 999 V2000 1.5150 1.1750 0.3990 C 0 0 1 0 0 0 0.1630 1.8800 0.2300 C 0 0 2 0 0 0 -0.0060 2.4720 1.1430 H 0 0 0 0 0 0 1.6580 0.5310 -0.4800 H 0 0 0 0 0 0 3.2440 4.6180 0.6890 C 0 0 0 0 0 0 4.2460 4.3710 1.0580 H 0 0 0 0 0 0 2.6060 4.7490 1.5710 H 0 0 0 0 0 0 3.3040 5.5810 0.1690 H 0 0 0 0 0 0 1.2810 4.6880 -1.4540 H 0 0 0 0 0 0 -1.0460 0.8640 0.0910 C 0 0 2 0 0 0 -2.3190 1.6270 0.5440 C 0 0 0 0 0 0 -3.2290 1.0230 0.4820 H 0 0 0 0 0 0 -2.4930 2.5160 -0.0710 H 0 0 0 0 0 0 -2.2290 1.9570 1.5860 H 0 0 0 0 0 0 2.7360 2.1370 0.5150 C 0 0 2 0 0 0 2.9080 2.3290 1.5820 H 0 0 0 0 0 0 2.6850 3.5100 -0.2540 C 0 0 1 0 0 0 -0.8580 -0.3830 0.9600 C 0 0 0 0 0 0 0.2600 -0.6190 1.6680 C 0 0 0 0 0 0 0.3450 -1.5250 2.2650 H 0 0 0 0 0 0 1.4660 0.2600 1.6410 C 0 0 0 0 0 0 1.4841 1.0240 2.8355 O 0 0 0 0 0 0 -1.2310 0.3500 -1.3640 C 0 0 0 0 0 0 -0.2880 -0.0760 -1.7310 H 0 0 0 0 0 0 -1.4840 1.1780 -2.0370 H 0 0 0 0 0 0 -2.3260 -0.7140 -1.5120 C 0 0 0 0 0 0 -2.3350 -1.0830 -2.5460 H 0 0 0 0 0 0 -3.3150 -0.2610 -1.3680 H 0 0 0 0 0 0 -2.1540 -1.9040 -0.5550 C 0 0 2 0 0 0 -1.2740 -2.4610 -0.8940 H 0 0 0 0 0 0 -3.3250 -2.7060 -0.7210 O 0 0 0 0 0 0 -3.4240 -3.9240 0.0250 C 0 0 1 0 0 0 -3.3080 -3.7010 1.0910 H 0 0 0 0 0 0 -1.9530 -1.4230 0.8910 C 0 0 0 0 0 0 -1.7050 -2.2800 1.5290 H 0 0 0 0 0 0 -2.8900 -1.0290 1.3000 H 0 0 0 0 0 0 1.2620 3.9670 -0.6310 C 0 0 0 0 0 0 0.8260 4.5270 0.2080 H 0 0 0 0 0 0 0.2790 2.8520 -0.9480 C 0 0 0 0 0 0 0.5950 2.3130 -1.8440 H 0 0 0 0 0 0 -0.6910 3.3090 -1.1720 H 0 0 0 0 0 0 3.9810 1.4300 -0.0580 C 0 0 0 0 0 0 3.9640 0.3410 0.0520 H 0 0 0 0 0 0 4.8840 1.7960 0.4450 H 0 0 0 0 0 0 3.9900 1.8500 -1.5220 C 0 0 0 0 0 0 3.1950 1.3380 -2.0730 H 0 0 0 0 0 0 4.9470 1.6170 -1.9980 H 0 0 0 0 0 0 3.7390 3.3540 -1.4220 C 0 0 1 0 0 0 3.5580 4.1160 -2.7630 C 0 0 2 0 0 0 3.1760 5.1200 -2.5390 H 0 0 0 0 0 0 2.5900 3.4540 -3.7510 C 0 0 0 0 0 0 1.5840 3.3650 -3.3480 H 0 0 0 0 0 0 2.9330 2.4610 -4.0560 H 0 0 0 0 0 0 2.5000 4.0590 -4.6610 H 0 0 0 0 0 0 4.9070 4.3140 -3.5140 C 0 0 0 0 0 0 5.1296 3.8371 -4.4571 H 0 0 0 0 0 0 5.8960 5.2490 -2.7950 C 0 0 0 0 0 0 5.7741 5.5771 -1.7733 H 0 0 0 0 0 0 7.0890 5.6700 -3.6980 C 0 0 2 0 0 0 8.4270 5.5970 -2.8940 C 0 0 0 0 0 0 9.6570 5.7230 -3.8000 C 0 0 0 0 0 0 9.6010 5.0180 -4.6360 H 0 0 0 0 0 0 10.5690 5.4960 -3.2370 H 0 0 0 0 0 0 9.7670 6.7320 -4.2070 H 0 0 0 0 0 0 8.4800 4.5960 -2.4440 H 0 0 0 0 0 0 8.5200 6.6150 -1.7520 C 0 0 0 0 0 0 9.4200 6.4340 -1.1540 H 0 0 0 0 0 0 7.6600 6.5450 -1.0790 H 0 0 0 0 0 0 8.5780 7.6420 -2.1280 H 0 0 0 0 0 0 6.8670 7.0610 -4.3400 C 0 0 0 0 0 0 5.6610 7.1460 -5.2640 C 0 0 0 0 0 0 5.6400 8.1210 -5.7620 H 0 0 0 0 0 0 4.7230 7.0430 -4.7110 H 0 0 0 0 0 0 5.7020 6.3740 -6.0390 H 0 0 0 0 0 0 7.7470 7.3370 -4.9310 H 0 0 0 0 0 0 6.7580 7.8250 -3.5630 H 0 0 0 0 0 0 7.1760 4.9360 -4.5120 H 0 0 0 0 0 0 4.6750 3.7460 -1.0050 H 0 0 0 0 0 0 -4.7630 -4.3980 -0.1800 O 0 0 0 0 0 0 -5.0710 -5.6110 0.5200 C 0 0 1 0 0 0 -6.5620 -5.9020 0.3240 C 0 0 0 0 0 0 -7.3300 -5.0370 1.1590 O 0 0 0 0 0 0 -8.2600 -5.1210 0.8860 H 0 0 0 0 0 0 -6.8050 -6.9300 0.6070 H 0 0 0 0 0 0 -6.8680 -5.7240 -0.7130 H 0 0 0 0 0 0 -4.8800 -5.4470 1.5880 H 0 0 0 0 0 0 -4.1850 -6.7470 -0.0080 C 0 0 1 0 0 0 -4.3640 -7.0040 -1.4090 O 0 0 0 0 0 0 -5.2930 -7.2410 -1.5680 H 0 0 0 0 0 0 -4.3890 -7.6870 0.5150 H 0 0 0 0 0 0 -2.7220 -6.3560 0.1740 C 0 0 1 0 0 0 -1.8830 -7.3300 -0.4640 O 0 0 0 0 0 0 -2.3780 -7.5900 -1.2710 H 0 0 0 0 0 0 -2.4580 -6.3580 1.2380 H 0 0 0 0 0 0 -2.4050 -4.9860 -0.4360 C 0 0 2 0 0 0 -2.3940 -5.0420 -1.5310 H 0 0 0 0 0 0 -1.0660 -4.6580 -0.0310 O 0 0 0 0 0 0 -0.5340 -5.4520 -0.2350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 15 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 5 17 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 42 1 0 0 0 17 37 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 34 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 79 1 0 0 0 32 95 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 48 49 1 0 0 0 48 78 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 55 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 1 0 0 0 55 56 1 0 0 0 55 57 2 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 59 60 1 0 0 0 59 70 1 0 0 0 59 77 1 0 0 0 60 61 1 0 0 0 60 65 1 0 0 0 60 66 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 61 64 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 66 69 1 0 0 0 70 71 1 0 0 0 70 75 1 0 0 0 70 76 1 0 0 0 71 72 1 0 0 0 71 73 1 0 0 0 71 74 1 0 0 0 79 80 1 0 0 0 80 81 1 0 0 0 80 86 1 0 0 0 80 87 1 0 0 0 81 82 1 0 0 0 81 84 1 0 0 0 81 85 1 0 0 0 82 83 1 0 0 0 87 88 1 0 0 0 87 90 1 0 0 0 87 91 1 0 0 0 88 89 1 0 0 0 91 92 1 0 0 0 91 94 1 0 0 0 91 95 1 0 0 0 92 93 1 0 0 0 95 96 1 0 0 0 95 97 1 0 0 0 97 98 1 0 0 0 M END > 205 > SO_UY_014.1 > 2 > 0 > 0 > 0 > 0 > 12 > 1 > -2 > 588.823 > 7.935 > 942.603 > 721.243 > 197.423 > 23.938 > 0.000 > 1870.208 > 4.000 > 12.200 > 0.0336710 > 0.0258860 > 0.7788060 > 61.215 > 18.036 > 33.257 > 18.722 > 4.165 > -6.719 > -6.259 > -5.225 > 132.966 > -2.330 > 55.875 > -3.922 > 8.827 > 1.020 > 8 > 0.658 > 1 > 76.387 > 0.000 > 0.000 > 126.464 > 7 > 1 > 2 > 23 > 0 > 23 > 19 > 42 > 1.3e-05 $$$$ SO_UY_017 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.2008 0.6143 0.2929 C 0 0 0 0 0 0 0.2051 1.1542 -0.5290 C 0 0 0 0 0 0 0.3698 2.1304 -0.9750 H 0 0 0 0 0 0 -0.9814 0.4458 -0.7598 C 0 0 0 0 0 0 -2.0189 0.8886 -1.5407 O 0 0 0 0 0 0 -1.8419 2.1135 -2.2378 C 0 0 0 0 0 0 -2.7394 2.2888 -2.8388 H 0 0 0 0 0 0 -0.9889 2.0609 -2.9224 H 0 0 0 0 0 0 -1.7403 2.9519 -1.5410 H 0 0 0 0 0 0 -1.1658 -0.8100 -0.1524 C 0 0 0 0 0 0 -0.1633 -1.3666 0.6450 C 0 0 0 0 0 0 1.0046 -0.6389 0.8707 C 0 0 0 0 0 0 1.9997 -1.2061 1.6964 O 0 0 0 0 0 0 3.1940 -0.5386 1.9625 C 0 0 0 0 0 0 4.0651 -1.0151 2.6790 O 0 0 0 0 0 0 3.3697 0.7821 1.3403 C 0 0 0 0 0 0 4.3020 1.2915 1.5541 H 0 0 0 0 0 0 2.4404 1.3278 0.5569 C 0 0 0 0 0 0 2.5937 2.3040 0.1083 H 0 0 0 0 0 0 -2.3545 -1.4548 -0.3880 O 0 0 0 0 0 0 -2.5894 -2.5583 0.5023 C 0 0 1 0 0 0 -3.7767 -3.3108 -0.0662 C 0 0 0 0 0 0 -2.8568 -2.1300 1.4790 H 0 0 0 0 0 0 -1.3141 -3.4058 0.6316 C 0 0 2 0 0 0 -0.9384 -3.7302 -0.3489 H 0 0 0 0 0 0 -1.5070 -4.6305 1.5342 C 0 0 0 0 0 0 -0.3621 -5.4777 1.4410 O 0 0 0 0 0 0 -0.4976 -6.2152 2.0612 H 0 0 0 0 0 0 -2.3718 -5.2283 1.2351 H 0 0 0 0 0 0 -1.6169 -4.3302 2.5816 H 0 0 0 0 0 0 -0.2789 -2.5977 1.2328 O 0 0 0 0 0 0 -4.9310 -3.4913 0.7080 C 0 0 0 0 0 0 -4.9874 -3.0948 1.7197 H 0 0 0 0 0 0 -6.0297 -4.1760 0.1894 C 0 0 0 0 0 0 -6.9133 -4.3013 0.8081 H 0 0 0 0 0 0 -5.9782 -4.6825 -1.1096 C 0 0 0 0 0 0 -7.0606 -5.3487 -1.6212 O 0 0 0 0 0 0 -7.7732 -5.3504 -0.9632 H 0 0 0 0 0 0 -4.8377 -4.5185 -1.9067 C 0 0 0 0 0 0 -4.8936 -5.0544 -3.1670 O 0 0 0 0 0 0 -3.7457 -4.9098 -3.9921 C 0 0 0 0 0 0 -3.9578 -5.3985 -4.9480 H 0 0 0 0 0 0 -2.8758 -5.4073 -3.5508 H 0 0 0 0 0 0 -3.5376 -3.8546 -4.1981 H 0 0 0 0 0 0 -3.7428 -3.8288 -1.3759 C 0 0 0 0 0 0 -2.8471 -3.6640 -1.9681 H 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 32 2 0 0 0 22 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 31 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 36 37 1 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 39 40 1 0 0 0 39 45 2 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 45 46 1 0 0 0 M END > 206 > SO_UY_017.1 > 0 > 0 > 0 > 0 > 0 > 5 > 1 > -2 > 386.357 > 6.107 > 634.251 > 240.575 > 177.116 > 216.560 > 0.000 > 1117.294 > 2.000 > 7.950 > 0.0333780 > 0.0177260 > 0.8210110 > 37.418 > 11.811 > 20.071 > 13.580 > 1.927 > -4.228 > -4.962 > -5.461 > 207.160 > -1.490 > 90.231 > -3.541 > 8.968 > 0.894 > 5 > -0.078 > 3 > 79.686 > 0.000 > 0.000 > 115.979 > 8 > 0 > 0 > 20 > 0 > 20 > 2 > 28 > 0.006573 $$$$ SO_UY_018 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.1680 0.6486 0.2017 C 0 0 0 0 0 0 0.2288 1.1303 -0.7166 C 0 0 0 0 0 0 0.4206 2.0780 -1.2097 H 0 0 0 0 0 0 -0.9362 0.3999 -0.9850 C 0 0 0 0 0 0 -1.9202 0.7890 -1.8590 O 0 0 0 0 0 0 -1.7128 1.9861 -2.5950 C 0 0 0 0 0 0 -2.5722 2.1238 -3.2583 H 0 0 0 0 0 0 -0.8175 1.9161 -3.2217 H 0 0 0 0 0 0 -1.6645 2.8544 -1.9297 H 0 0 0 0 0 0 -1.1559 -0.8199 -0.3180 C 0 0 0 0 0 0 -0.2115 -1.3180 0.5837 C 0 0 0 0 0 0 0.9361 -0.5683 0.8402 C 0 0 0 0 0 0 1.8743 -1.0785 1.7640 O 0 0 0 0 0 0 3.0467 -0.3898 2.0673 C 0 0 0 0 0 0 3.8692 -0.8188 2.8665 O 0 0 0 0 0 0 3.2608 0.8924 1.3802 C 0 0 0 0 0 0 4.1755 1.4187 1.6252 H 0 0 0 0 0 0 2.3852 1.3848 0.5050 C 0 0 0 0 0 0 2.5660 2.3334 0.0098 H 0 0 0 0 0 0 -2.3158 -1.4939 -0.6110 O 0 0 0 0 0 0 -2.6228 -2.5037 0.3541 C 0 0 1 0 0 0 -3.7964 -3.3363 -0.1306 C 0 0 0 0 0 0 -2.9574 -1.9606 1.2513 H 0 0 0 0 0 0 -1.3951 -3.3517 0.7214 C 0 0 1 0 0 0 -1.6743 -4.0021 1.5610 H 0 0 0 0 0 0 -0.8222 -4.2843 -0.3623 C 0 0 0 0 0 0 -0.5593 -3.6213 -1.5914 O 0 0 0 0 0 0 -0.1353 -4.2669 -2.1823 H 0 0 0 0 0 0 -1.5177 -5.1046 -0.5662 H 0 0 0 0 0 0 0.1232 -4.7141 -0.0132 H 0 0 0 0 0 0 -0.3471 -2.5122 1.2408 O 0 0 0 0 0 0 -4.6806 -3.9029 0.7980 C 0 0 0 0 0 0 -4.5386 -3.7403 1.8646 H 0 0 0 0 0 0 -5.7579 -4.6764 0.3670 C 0 0 0 0 0 0 -6.4312 -5.1009 1.1056 H 0 0 0 0 0 0 -5.9520 -4.8914 -0.9980 C 0 0 0 0 0 0 -7.0133 -5.6476 -1.4216 O 0 0 0 0 0 0 -7.5416 -5.9108 -0.6521 H 0 0 0 0 0 0 -5.0791 -4.3466 -1.9485 C 0 0 0 0 0 0 -5.3556 -4.6254 -3.2618 O 0 0 0 0 0 0 -4.4970 -4.0616 -4.2440 C 0 0 0 0 0 0 -4.8653 -4.3716 -5.2268 H 0 0 0 0 0 0 -3.4746 -4.4393 -4.1388 H 0 0 0 0 0 0 -4.5218 -2.9673 -4.2107 H 0 0 0 0 0 0 -4.0041 -3.5715 -1.5032 C 0 0 0 0 0 0 -3.3013 -3.1336 -2.2074 H 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 32 2 0 0 0 22 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 31 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 36 37 1 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 39 40 1 0 0 0 39 45 2 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 45 46 1 0 0 0 M END > 207 > SO_UY_018.1 > 0 > 0 > 0 > 0 > 0 > 5 > 1 > -2 > 386.357 > 4.609 > 608.402 > 248.340 > 150.280 > 209.782 > 0.000 > 1100.459 > 2.000 > 7.950 > 0.0193060 > 0.0184790 > 0.8472730 > 36.679 > 11.444 > 19.567 > 13.289 > 2.028 > -3.814 > -4.962 > -5.004 > 372.214 > -1.133 > 169.992 > -3.070 > 8.870 > 0.819 > 5 > -0.094 > 3 > 84.834 > 0.000 > 0.000 > 110.965 > 8 > 0 > 0 > 20 > 0 > 20 > 2 > 28 > 0.050472 $$$$ SO_UY_019 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 1.3920 0.4858 0.1133 C 0 0 2 0 0 0 2.6069 1.2250 0.3466 O 0 0 0 0 0 0 3.7594 0.5381 0.0732 C 0 0 0 0 0 0 1.4625 -0.1075 -0.8064 H 0 0 0 0 0 0 0.3399 1.4513 -0.0624 O 0 0 0 0 0 0 -0.9521 0.8714 -0.3023 C 0 0 2 0 0 0 -0.8921 0.2285 -1.1906 H 0 0 0 0 0 0 -1.9379 2.0104 -0.5972 C 0 0 0 0 0 0 -1.6701 2.5630 -1.8849 O 0 0 0 0 0 0 -2.2672 3.3222 -2.0021 H 0 0 0 0 0 0 -1.8368 2.8133 0.1407 H 0 0 0 0 0 0 -2.9717 1.6544 -0.6077 H 0 0 0 0 0 0 -1.3745 0.0653 0.9320 C 0 0 1 0 0 0 -2.6182 -0.6122 0.7446 O 0 0 0 0 0 0 -3.3416 0.0278 0.8668 H 0 0 0 0 0 0 -1.4713 0.7096 1.8151 H 0 0 0 0 0 0 -0.3215 -1.0057 1.2055 C 0 0 2 0 0 0 -0.3416 -1.7711 0.4185 H 0 0 0 0 0 0 -0.6320 -1.6987 2.4224 O 0 0 0 0 0 0 -1.5763 -1.9413 2.3412 H 0 0 0 0 0 0 1.0785 -0.4134 1.3262 C 0 0 1 0 0 0 1.9930 -1.5141 1.4287 O 0 0 0 0 0 0 1.6377 -2.0692 2.1519 H 0 0 0 0 0 0 1.1721 0.1622 2.2556 H 0 0 0 0 0 0 4.0402 0.0576 -1.2110 C 0 0 0 0 0 0 3.3352 0.2213 -2.0229 H 0 0 0 0 0 0 5.2412 -0.6213 -1.4556 C 0 0 0 0 0 0 6.1641 -0.8041 -0.4276 C 0 0 0 0 0 0 5.8883 -0.2959 0.8370 C 0 0 0 0 0 0 4.7074 0.3996 1.0939 C 0 0 0 0 0 0 4.4421 0.8736 2.3517 O 0 0 0 0 0 0 5.0017 2.1770 2.5104 C 0 0 0 0 0 0 4.7385 2.5342 3.5105 H 0 0 0 0 0 0 4.5859 2.8803 1.7802 H 0 0 0 0 0 0 6.0943 2.1546 2.4366 H 0 0 0 0 0 0 7.3987 -1.4994 -0.6553 C 0 0 0 0 0 0 8.3243 -1.6796 0.3682 C 0 0 0 0 0 0 8.0395 -1.1548 1.7130 C 0 0 0 0 0 0 8.8371 -1.2959 2.6329 O 0 0 0 0 0 0 6.8241 -0.4837 1.8816 O 0 0 0 0 0 0 7.6814 -1.9963 -1.9206 C 0 0 0 0 0 0 6.7495 -1.8065 -2.9679 O 0 0 0 0 0 0 5.5301 -1.1428 -2.7998 C 0 0 0 0 0 0 4.7370 -1.0022 -3.7229 O 0 0 0 0 0 0 9.5325 -2.3508 0.1198 C 0 0 0 0 0 0 10.2378 -2.4685 0.9384 H 0 0 0 0 0 0 9.8173 -2.8501 -1.1588 C 0 0 0 0 0 0 10.9671 -3.5095 -1.5065 O 0 0 0 0 0 0 11.9694 -3.6516 -0.5085 C 0 0 0 0 0 0 12.8191 -4.1722 -0.9605 H 0 0 0 0 0 0 11.6107 -4.2634 0.3257 H 0 0 0 0 0 0 12.3241 -2.6754 -0.1615 H 0 0 0 0 0 0 8.8687 -2.6828 -2.1799 C 0 0 0 0 0 0 9.1292 -3.1298 -3.4507 O 0 0 0 0 0 0 8.6234 -4.4549 -3.6129 C 0 0 0 0 0 0 8.8611 -4.7809 -4.6299 H 0 0 0 0 0 0 7.5347 -4.4837 -3.4950 H 0 0 0 0 0 0 9.0995 -5.1523 -2.9148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 25 2 0 0 0 3 30 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 36 1 0 0 0 29 30 2 0 0 0 29 40 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 36 37 2 0 0 0 36 41 1 0 0 0 37 38 1 0 0 0 37 45 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 41 42 1 0 0 0 41 53 2 0 0 0 42 43 1 0 0 0 43 44 2 0 0 0 45 46 1 0 0 0 45 47 2 0 0 0 47 48 1 0 0 0 47 53 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 55 58 1 0 0 0 M END > 208 > SO_UY_019.1 > 1 > 0 > 0 > 0 > 0 > 10 > 3 > -2 > 506.419 > 5.570 > 721.988 > 366.930 > 282.859 > 72.199 > 0.000 > 1330.539 > 4.000 > 16.500 > 0.0233190 > 0.0457070 > 0.8103140 > 41.363 > 14.007 > 28.985 > 23.777 > -1.105 > -2.594 > -3.944 > -4.946 > 20.585 > -2.911 > 7.439 > -5.518 > 9.144 > 1.435 > 7 > -1.114 > 2 > 18.068 > 0.000 > 0.000 > 202.836 > 13 > 2 > 2 > 22 > 0 > 22 > 5 > 36 > 0.003912 $$$$ SO_UY_020 3D Structure written by MMmdl. 73 78 0 0 1 0 999 V2000 1.3045 0.9312 -0.6270 C 0 0 2 0 0 0 2.5722 1.5362 -0.2984 O 0 0 0 0 0 0 3.6420 0.6830 -0.3206 C 0 0 0 0 0 0 1.4178 0.1907 -1.4288 H 0 0 0 0 0 0 0.4570 1.9891 -1.1000 O 0 0 0 0 0 0 -0.8712 1.5678 -1.4359 C 0 0 2 0 0 0 -0.8128 0.7660 -2.1839 H 0 0 0 0 0 0 -1.6087 2.7606 -2.0622 C 0 0 0 0 0 0 -1.0906 3.0280 -3.3647 O 0 0 0 0 0 0 -1.5575 3.8116 -3.7035 H 0 0 0 0 0 0 -1.4731 3.6629 -1.4566 H 0 0 0 0 0 0 -2.6773 2.5571 -2.1757 H 0 0 0 0 0 0 -1.5769 1.0855 -0.1624 C 0 0 1 0 0 0 -2.8966 0.6268 -0.4550 O 0 0 0 0 0 0 -3.5136 1.3720 -0.3513 H 0 0 0 0 0 0 -1.6554 1.8958 0.5742 H 0 0 0 0 0 0 -0.7786 -0.0680 0.4528 C 0 0 2 0 0 0 -0.8557 -0.9641 -0.1766 H 0 0 0 0 0 0 -1.3072 -0.3495 1.7765 O 0 0 0 0 0 0 0.6965 0.2971 0.6416 C 0 0 1 0 0 0 1.3983 -0.9048 0.9966 O 0 0 0 0 0 0 1.0485 -1.1863 1.8615 H 0 0 0 0 0 0 0.8102 0.9890 1.4863 H 0 0 0 0 0 0 4.0928 0.1226 -1.5213 C 0 0 0 0 0 0 3.5697 0.3358 -2.4511 H 0 0 0 0 0 0 5.2331 -0.6925 -1.5249 C 0 0 0 0 0 0 5.9248 -0.9351 -0.3378 C 0 0 0 0 0 0 5.4813 -0.3519 0.8448 C 0 0 0 0 0 0 4.3583 0.4749 0.8648 C 0 0 0 0 0 0 3.9130 1.0159 2.0428 O 0 0 0 0 0 0 4.5771 2.2535 2.2949 C 0 0 0 0 0 0 4.1685 2.6693 3.2208 H 0 0 0 0 0 0 4.3937 2.9749 1.4908 H 0 0 0 0 0 0 5.6535 2.1083 2.4364 H 0 0 0 0 0 0 7.0927 -1.7703 -0.3165 C 0 0 0 0 0 0 7.7948 -2.0025 0.8626 C 0 0 0 0 0 0 7.3429 -1.3831 2.1177 C 0 0 0 0 0 0 7.9480 -1.5563 3.1693 O 0 0 0 0 0 0 6.1920 -0.5901 2.0462 O 0 0 0 0 0 0 7.5353 -2.3580 -1.4936 C 0 0 0 0 0 0 6.8394 -2.1094 -2.6990 O 0 0 0 0 0 0 5.7148 -1.2821 -2.7836 C 0 0 0 0 0 0 5.1641 -1.0568 -3.8546 O 0 0 0 0 0 0 8.9373 -2.8190 0.8585 C 0 0 0 0 0 0 9.4662 -2.9750 1.7951 H 0 0 0 0 0 0 9.3804 -3.4133 -0.3310 C 0 0 0 0 0 0 10.4823 -4.2200 -0.4433 O 0 0 0 0 0 0 11.2603 -4.4350 0.7269 C 0 0 0 0 0 0 12.1033 -5.0771 0.4539 H 0 0 0 0 0 0 10.6805 -4.9570 1.4952 H 0 0 0 0 0 0 11.6693 -3.4938 1.1088 H 0 0 0 0 0 0 8.6568 -3.1891 -1.5124 C 0 0 0 0 0 0 9.0840 -3.7280 -2.6998 O 0 0 0 0 0 0 8.4359 -4.9798 -2.9255 C 0 0 0 0 0 0 8.8176 -5.3887 -3.8659 H 0 0 0 0 0 0 7.3522 -4.8563 -3.0266 H 0 0 0 0 0 0 8.6637 -5.6965 -2.1286 H 0 0 0 0 0 0 -2.0873 -1.4488 1.9259 C 0 0 0 0 0 0 -2.5282 -1.5708 3.3265 C 0 0 0 0 0 0 -2.3650 -2.2725 1.0678 O 0 0 0 0 0 0 -3.1317 -2.7785 3.7225 C 0 0 0 0 0 0 -3.2654 -3.5796 2.9999 H 0 0 0 0 0 0 -3.5444 -2.9353 5.0414 C 0 0 0 0 0 0 -4.1318 -4.0811 5.4975 O 0 0 0 0 0 0 -4.2114 -4.7111 4.7594 H 0 0 0 0 0 0 -3.3640 -1.9065 5.9561 C 0 0 0 0 0 0 -3.7631 -2.0562 7.2555 O 0 0 0 0 0 0 -4.1301 -2.9647 7.2859 H 0 0 0 0 0 0 -2.7762 -0.7135 5.5649 C 0 0 0 0 0 0 -2.6064 0.2888 6.4751 O 0 0 0 0 0 0 -2.9680 -0.0738 7.3099 H 0 0 0 0 0 0 -2.3555 -0.5319 4.2540 C 0 0 0 0 0 0 -1.9001 0.4142 3.9765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 24 2 0 0 0 3 29 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 35 1 0 0 0 28 29 2 0 0 0 28 39 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 35 36 2 0 0 0 35 40 1 0 0 0 36 37 1 0 0 0 36 44 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 40 41 1 0 0 0 40 52 2 0 0 0 41 42 1 0 0 0 42 43 2 0 0 0 44 45 1 0 0 0 44 46 2 0 0 0 46 47 1 0 0 0 46 52 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 51 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 54 57 1 0 0 0 58 59 1 0 0 0 58 60 2 0 0 0 59 61 2 0 0 0 59 72 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 63 64 1 0 0 0 63 66 2 0 0 0 64 65 1 0 0 0 66 67 1 0 0 0 66 69 1 0 0 0 67 68 1 0 0 0 69 70 1 0 0 0 69 72 2 0 0 0 70 71 1 0 0 0 72 73 1 0 0 0 M END > 209 > SO_UY_020.1 > 6 > 0 > 0 > 0 > 0 > 14 > 4 > -2 > 658.525 > 5.723 > 914.649 > 352.058 > 407.570 > 155.021 > 0.000 > 1706.265 > 6.000 > 19.050 > 0.0191950 > 0.0510170 > 0.7549910 > 54.622 > 19.708 > 38.329 > 30.210 > -1.026 > -3.986 > -6.079 > -6.236 > 1.352 > -5.047 > 0.392 > -7.141 > 9.196 > 1.480 > 9 > -1.015 > 1 > 0.000 > 0.000 > 0.000 > 276.460 > 17 > 3 > 2 > 28 > 0 > 28 > 5 > 47 > 5e-06 $$$$ SO_UY_021 3D Structure written by MMmdl. 103108 0 0 1 0 999 V2000 1.1236 1.2947 -0.2394 C 0 0 2 0 0 0 2.4304 1.5801 0.2952 O 0 0 0 0 0 0 3.3389 0.5610 0.1869 C 0 0 0 0 0 0 1.1781 0.5596 -1.0529 H 0 0 0 0 0 0 0.6047 2.5270 -0.7647 O 0 0 0 0 0 0 -0.6992 2.4117 -1.3449 C 0 0 2 0 0 0 -0.6467 1.7046 -2.1833 H 0 0 0 0 0 0 -1.1121 3.7904 -1.8946 C 0 0 0 0 0 0 -0.3075 4.1195 -3.0408 O 0 0 0 0 0 0 -0.9547 4.5609 -1.1301 H 0 0 0 0 0 0 -2.1640 3.7821 -2.2015 H 0 0 0 0 0 0 -1.7182 1.9479 -0.2931 C 0 0 1 0 0 0 -2.9630 1.6939 -0.9834 O 0 0 0 0 0 0 -1.8438 2.7335 0.4641 H 0 0 0 0 0 0 -1.2364 0.6616 0.3895 C 0 0 2 0 0 0 -1.2925 -0.1858 -0.3068 H 0 0 0 0 0 0 -2.0594 0.3852 1.5496 O 0 0 0 0 0 0 0.2075 0.8006 0.8960 C 0 0 1 0 0 0 0.6513 -0.5051 1.3469 O 0 0 0 0 0 0 0.2525 1.5185 1.7259 H 0 0 0 0 0 0 3.8078 0.1239 -1.0588 C 0 0 0 0 0 0 3.4284 0.5781 -1.9718 H 0 0 0 0 0 0 4.7872 -0.8803 -1.1244 C 0 0 0 0 0 0 5.2938 -1.4406 0.0486 C 0 0 0 0 0 0 4.8381 -0.9798 1.2788 C 0 0 0 0 0 0 3.8890 0.0376 1.3622 C 0 0 0 0 0 0 3.4336 0.4635 2.5817 O 0 0 0 0 0 0 4.2833 1.4906 3.0916 C 0 0 0 0 0 0 3.8631 1.8296 4.0432 H 0 0 0 0 0 0 4.3201 2.3501 2.4130 H 0 0 0 0 0 0 5.2940 1.1145 3.2834 H 0 0 0 0 0 0 6.2846 -2.4792 0.0104 C 0 0 0 0 0 0 6.7937 -3.0371 1.1797 C 0 0 0 0 0 0 6.3131 -2.5625 2.4864 C 0 0 0 0 0 0 6.7391 -3.0346 3.5339 O 0 0 0 0 0 0 5.3490 -1.5490 2.4692 O 0 0 0 0 0 0 6.7490 -2.9374 -1.2146 C 0 0 0 0 0 0 6.2481 -2.3651 -2.4062 O 0 0 0 0 0 0 5.2968 -1.3400 -2.4276 C 0 0 0 0 0 0 4.9122 -0.8460 -3.4809 O 0 0 0 0 0 0 7.7675 -4.0470 1.1183 C 0 0 0 0 0 0 8.1474 -4.4572 2.0503 H 0 0 0 0 0 0 8.2350 -4.5072 -0.1202 C 0 0 0 0 0 0 9.1855 -5.4793 -0.2888 O 0 0 0 0 0 0 9.7765 -6.0297 0.8812 C 0 0 0 0 0 0 10.5226 -6.7647 0.5641 H 0 0 0 0 0 0 9.0319 -6.5535 1.4896 H 0 0 0 0 0 0 10.2945 -5.2600 1.4628 H 0 0 0 0 0 0 7.7030 -3.9532 -1.2948 C 0 0 0 0 0 0 8.1640 -4.3522 -2.5239 O 0 0 0 0 0 0 7.3692 -5.4311 -3.0157 C 0 0 0 0 0 0 7.7709 -5.7250 -3.9900 H 0 0 0 0 0 0 6.3269 -5.1255 -3.1584 H 0 0 0 0 0 0 7.4220 -6.3013 -2.3521 H 0 0 0 0 0 0 -3.0340 -0.5480 1.4310 C 0 0 0 0 0 0 -3.6014 -0.8724 2.7521 C 0 0 0 0 0 0 -3.3790 -1.1001 0.3962 O 0 0 0 0 0 0 -4.4799 -1.9628 2.8393 C 0 0 0 0 0 0 -4.7544 -2.5210 1.9469 H 0 0 0 0 0 0 -4.9858 -2.3506 4.0839 C 0 0 0 0 0 0 -5.8859 -3.4155 4.1667 O 0 0 0 0 0 0 -4.6480 -1.6463 5.2364 C 0 0 0 0 0 0 -5.2117 -2.0179 6.4727 O 0 0 0 0 0 0 -3.8210 -0.5295 5.1384 C 0 0 0 0 0 0 -3.4791 0.1919 6.2818 O 0 0 0 0 0 0 -3.2731 -0.1518 3.9090 C 0 0 0 0 0 0 -2.5998 0.7013 3.8690 H 0 0 0 0 0 0 -5.2850 -4.6586 4.0086 C 0 0 0 0 0 0 -6.3357 -5.7229 4.1125 C 0 0 0 0 0 0 -5.8727 -6.7035 3.9698 H 0 0 0 0 0 0 -7.0889 -5.5779 3.3340 H 0 0 0 0 0 0 -6.7947 -5.6942 5.1039 H 0 0 0 0 0 0 -4.0950 -4.8755 3.8228 O 0 0 0 0 0 0 -4.5091 -2.7269 7.4473 C 0 0 0 0 0 0 -3.1255 -3.1811 7.0774 C 0 0 0 0 0 0 -2.7452 -3.8289 7.8741 H 0 0 0 0 0 0 -2.4493 -2.3287 6.9898 H 0 0 0 0 0 0 -3.1415 -3.7732 6.1609 H 0 0 0 0 0 0 -5.0073 -2.9641 8.5446 O 0 0 0 0 0 0 -4.3414 1.2582 6.5078 C 0 0 0 0 0 0 -3.9138 1.9667 7.7583 C 0 0 0 0 0 0 -4.5897 2.8054 7.9483 H 0 0 0 0 0 0 -2.9004 2.3568 7.6352 H 0 0 0 0 0 0 -3.9630 1.2808 8.6077 H 0 0 0 0 0 0 -5.2973 1.5894 5.8192 O 0 0 0 0 0 0 -0.6488 5.2926 -3.6487 C 0 0 0 0 0 0 0.2576 5.5425 -4.8146 C 0 0 0 0 0 0 -0.0187 6.4866 -5.2928 H 0 0 0 0 0 0 0.1514 4.7374 -5.5460 H 0 0 0 0 0 0 1.2924 5.6167 -4.4707 H 0 0 0 0 0 0 -1.5572 6.0374 -3.3072 O 0 0 0 0 0 0 0.5308 -0.7726 2.6808 C 0 0 0 0 0 0 1.0029 -2.1672 2.9586 C 0 0 0 0 0 0 1.0456 -2.3258 4.0400 H 0 0 0 0 0 0 2.0072 -2.3127 2.5533 H 0 0 0 0 0 0 0.3052 -2.8854 2.5211 H 0 0 0 0 0 0 0.0816 -0.0186 3.5328 O 0 0 0 0 0 0 -4.1156 2.0244 -0.3390 C 0 0 0 0 0 0 -5.2946 1.6840 -1.1971 C 0 0 0 0 0 0 -6.2145 1.9698 -0.6791 H 0 0 0 0 0 0 -5.3189 0.6074 -1.3832 H 0 0 0 0 0 0 -5.2399 2.2367 -2.1383 H 0 0 0 0 0 0 -4.1922 2.5168 0.7772 O 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 3 21 2 0 0 0 3 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 86 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 98 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 92 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 25 26 2 0 0 0 25 36 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 41 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 37 38 1 0 0 0 37 49 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 41 42 1 0 0 0 41 43 2 0 0 0 43 44 1 0 0 0 43 49 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 1 0 0 0 55 56 1 0 0 0 55 57 2 0 0 0 56 58 2 0 0 0 56 66 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 60 61 1 0 0 0 60 62 2 0 0 0 61 68 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 63 74 1 0 0 0 64 65 1 0 0 0 64 66 2 0 0 0 65 80 1 0 0 0 66 67 1 0 0 0 68 69 1 0 0 0 68 73 2 0 0 0 69 70 1 0 0 0 69 71 1 0 0 0 69 72 1 0 0 0 74 75 1 0 0 0 74 79 2 0 0 0 75 76 1 0 0 0 75 77 1 0 0 0 75 78 1 0 0 0 80 81 1 0 0 0 80 85 2 0 0 0 81 82 1 0 0 0 81 83 1 0 0 0 81 84 1 0 0 0 86 87 1 0 0 0 86 91 2 0 0 0 87 88 1 0 0 0 87 89 1 0 0 0 87 90 1 0 0 0 92 93 1 0 0 0 92 97 2 0 0 0 93 94 1 0 0 0 93 95 1 0 0 0 93 96 1 0 0 0 98 99 1 0 0 0 98103 2 0 0 0 99100 1 0 0 0 99101 1 0 0 0 99102 1 0 0 0 M END > 210 > SO_UY_021.1 > 14 > 0 > 0 > 0 > 0 > 14 > 10 > -2 > 910.748 > 9.459 > 1223.254 > 780.956 > 343.437 > 98.860 > 0.000 > 2413.330 > 0.000 > 25.200 > 0.0370720 > 0.0000000 > 0.7113110 > 82.382 > 24.460 > 42.474 > 27.405 > 0.506 > -3.924 > -8.080 > -6.675 > 5.484 > -4.806 > 1.781 > -6.157 > 9.480 > 1.776 > 3 > -1.712 > 2 > 17.220 > 0.000 > 0.000 > 348.833 > 23 > 2 > 1 > 28 > 0 > 28 > 5 > 65 > 7.6e-05 $$$$ SO_UY_022 3D Structure written by MMmdl. 78 83 0 0 1 0 999 V2000 1.3610 0.9415 -0.4002 C 0 0 2 0 0 0 2.5658 1.5053 0.1539 O 0 0 0 0 0 0 3.6697 0.7104 0.0022 C 0 0 0 0 0 0 1.5811 0.1521 -1.1313 H 0 0 0 0 0 0 0.6582 1.9978 -1.0685 O 0 0 0 0 0 0 -0.5552 1.5629 -1.6980 C 0 0 2 0 0 0 -0.3154 0.7763 -2.4256 H 0 0 0 0 0 0 -1.1683 2.7506 -2.4533 C 0 0 0 0 0 0 -0.3689 3.0810 -3.5887 O 0 0 0 0 0 0 -0.7744 3.8622 -4.0029 H 0 0 0 0 0 0 -1.2135 3.6362 -1.8105 H 0 0 0 0 0 0 -2.1729 2.5165 -2.8180 H 0 0 0 0 0 0 -1.5169 1.0506 -0.6266 C 0 0 1 0 0 0 -2.7115 0.5408 -1.2213 O 0 0 0 0 0 0 -3.1770 0.0733 -0.4978 H 0 0 0 0 0 0 -1.8123 1.8707 0.0407 H 0 0 0 0 0 0 -0.8656 -0.0581 0.2028 C 0 0 2 0 0 0 -0.7661 -0.9725 -0.3954 H 0 0 0 0 0 0 -1.7869 -0.3831 1.2524 O 0 0 0 0 0 0 -1.2668 -0.8187 1.9705 H 0 0 0 0 0 0 0.5046 0.3644 0.7541 C 0 0 1 0 0 0 1.1556 -0.8062 1.2973 O 0 0 0 0 0 0 1.0961 -0.8840 2.7327 C 0 0 1 0 0 0 1.4677 0.0518 3.1672 H 0 0 0 0 0 0 0.3826 1.1266 1.5352 H 0 0 0 0 0 0 4.1503 0.3549 -1.2640 C 0 0 0 0 0 0 3.6558 0.7271 -2.1597 H 0 0 0 0 0 0 5.2690 -0.4810 -1.3725 C 0 0 0 0 0 0 5.9071 -0.9488 -0.2241 C 0 0 0 0 0 0 5.4478 -0.5478 1.0248 C 0 0 0 0 0 0 4.3576 0.3092 1.1506 C 0 0 0 0 0 0 3.9013 0.6771 2.3874 O 0 0 0 0 0 0 4.6136 1.8223 2.8538 C 0 0 0 0 0 0 4.1883 2.1091 3.8202 H 0 0 0 0 0 0 4.4971 2.6691 2.1681 H 0 0 0 0 0 0 5.6751 1.5986 3.0048 H 0 0 0 0 0 0 7.0274 -1.8416 -0.3069 C 0 0 0 0 0 0 7.6491 -2.3296 0.8397 C 0 0 0 0 0 0 7.1506 -1.9341 2.1661 C 0 0 0 0 0 0 7.6460 -2.3748 3.1963 O 0 0 0 0 0 0 6.0816 -1.0335 2.1911 O 0 0 0 0 0 0 7.4964 -2.2342 -1.5527 C 0 0 0 0 0 0 6.8672 -1.7421 -2.7202 O 0 0 0 0 0 0 5.7669 -0.8776 -2.6974 C 0 0 0 0 0 0 5.2482 -0.4711 -3.7303 O 0 0 0 0 0 0 8.7456 -3.1994 0.7342 C 0 0 0 0 0 0 9.2147 -3.5576 1.6469 H 0 0 0 0 0 0 9.2208 -3.5907 -0.5252 C 0 0 0 0 0 0 10.2858 -4.4263 -0.7375 O 0 0 0 0 0 0 10.9893 -4.8966 0.4048 C 0 0 0 0 0 0 11.8132 -5.5254 0.0539 H 0 0 0 0 0 0 10.3448 -5.5162 1.0370 H 0 0 0 0 0 0 11.4230 -4.0666 0.9723 H 0 0 0 0 0 0 8.5726 -3.1136 -1.6756 C 0 0 0 0 0 0 9.0277 -3.4535 -2.9244 O 0 0 0 0 0 0 8.3666 -4.6348 -3.3776 C 0 0 0 0 0 0 8.7563 -4.8753 -4.3713 H 0 0 0 0 0 0 7.2861 -4.4774 -3.4678 H 0 0 0 0 0 0 8.5725 -5.4859 -2.7192 H 0 0 0 0 0 0 -0.2627 -1.0993 3.1423 O 0 0 0 0 0 0 -0.3845 -1.1790 4.5714 C 0 0 1 0 0 0 -1.8719 -1.2945 4.8899 C 0 0 0 0 0 0 -2.4215 -0.4569 4.4462 H 0 0 0 0 0 0 -2.0576 -1.2949 5.9677 H 0 0 0 0 0 0 -2.2941 -2.2089 4.4587 H 0 0 0 0 0 0 -0.0250 -0.2409 5.0143 H 0 0 0 0 0 0 0.4104 -2.3787 5.1235 C 0 0 2 0 0 0 -0.0243 -3.3208 4.7675 H 0 0 0 0 0 0 0.4120 -2.3824 6.5576 O 0 0 0 0 0 0 -0.4733 -2.6662 6.8474 H 0 0 0 0 0 0 1.8743 -2.3041 4.6681 C 0 0 2 0 0 0 2.3890 -3.2288 4.9547 H 0 0 0 0 0 0 2.5158 -1.2349 5.3738 O 0 0 0 0 0 0 2.2182 -1.3467 6.3022 H 0 0 0 0 0 0 1.9770 -2.0746 3.1645 C 0 0 1 0 0 0 1.5534 -3.2689 2.4863 O 0 0 0 0 0 0 1.4094 -2.9980 1.5584 H 0 0 0 0 0 0 3.0152 -1.8926 2.8698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 26 2 0 0 0 3 31 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 60 1 0 0 0 23 75 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 37 1 0 0 0 30 31 2 0 0 0 30 41 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 37 38 2 0 0 0 37 42 1 0 0 0 38 39 1 0 0 0 38 46 1 0 0 0 39 40 2 0 0 0 39 41 1 0 0 0 42 43 1 0 0 0 42 54 2 0 0 0 43 44 1 0 0 0 44 45 2 0 0 0 46 47 1 0 0 0 46 48 2 0 0 0 48 49 1 0 0 0 48 54 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 53 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 59 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 61 66 1 0 0 0 61 67 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 62 65 1 0 0 0 67 68 1 0 0 0 67 69 1 0 0 0 67 71 1 0 0 0 69 70 1 0 0 0 71 72 1 0 0 0 71 73 1 0 0 0 71 75 1 0 0 0 73 74 1 0 0 0 75 76 1 0 0 0 75 78 1 0 0 0 76 77 1 0 0 0 M END > 211 > SO_UY_022.1 > 7 > 0 > 0 > 0 > 0 > 14 > 4 > -2 > 652.562 > 6.021 > 862.442 > 469.706 > 326.359 > 66.378 > 0.000 > 1678.378 > 6.000 > 23.300 > 0.0215970 > 0.0661760 > 0.7919450 > 52.659 > 17.926 > 39.622 > 33.116 > -2.147 > -2.287 > -4.064 > -5.215 > 7.962 > -3.749 > 2.665 > -5.956 > 9.279 > 1.585 > 9 > -1.575 > 1 > 0.000 > 0.000 > 0.000 > 249.817 > 17 > 3 > 2 > 28 > 0 > 28 > 10 > 46 > 0.003728 $$$$ SO_UY_023 3D Structure written by MMmdl. 108113 0 0 1 0 999 V2000 1.6485 1.0927 -0.1167 C 0 0 2 0 0 0 2.7987 1.4799 0.6538 O 0 0 0 0 0 0 3.9144 0.7110 0.4408 C 0 0 0 0 0 0 1.9052 0.3691 -0.9009 H 0 0 0 0 0 0 1.1082 2.2665 -0.7338 O 0 0 0 0 0 0 0.0294 1.9861 -1.6298 C 0 0 2 0 0 0 0.3901 1.3429 -2.4439 H 0 0 0 0 0 0 -0.4029 3.3290 -2.2421 C 0 0 0 0 0 0 -1.3592 3.1226 -3.2878 O 0 0 0 0 0 0 0.4750 3.8389 -2.6583 H 0 0 0 0 0 0 -0.8240 3.9752 -1.4611 H 0 0 0 0 0 0 -1.1273 1.2865 -0.8935 C 0 0 1 0 0 0 -2.0625 0.7719 -1.8709 O 0 0 0 0 0 0 -1.6087 1.9953 -0.2074 H 0 0 0 0 0 0 -0.6227 0.0859 -0.0711 C 0 0 2 0 0 0 -0.3480 -0.7233 -0.7614 H 0 0 0 0 0 0 -1.7241 -0.3502 0.7598 O 0 0 0 0 0 0 0.5859 0.4632 0.8079 C 0 0 1 0 0 0 1.1264 -0.7287 1.3979 O 0 0 0 0 0 0 1.1380 -0.7271 2.8326 C 0 0 1 0 0 0 1.6171 0.1958 3.1812 H 0 0 0 0 0 0 0.2796 1.1786 1.5825 H 0 0 0 0 0 0 4.3874 0.4067 -0.8442 C 0 0 0 0 0 0 3.9045 0.8293 -1.7231 H 0 0 0 0 0 0 5.4763 -0.4597 -1.0050 C 0 0 0 0 0 0 6.1119 -0.9927 0.1131 C 0 0 0 0 0 0 5.6799 -0.6291 1.3836 C 0 0 0 0 0 0 4.6105 0.2466 1.5624 C 0 0 0 0 0 0 4.2090 0.5535 2.8361 O 0 0 0 0 0 0 4.6344 1.8701 3.1853 C 0 0 0 0 0 0 4.4037 2.0243 4.2437 H 0 0 0 0 0 0 4.0969 2.6318 2.6117 H 0 0 0 0 0 0 5.7163 1.9875 3.0554 H 0 0 0 0 0 0 7.1943 -1.9232 -0.0248 C 0 0 0 0 0 0 7.8171 -2.4739 1.0917 C 0 0 0 0 0 0 7.3788 -2.0851 2.4415 C 0 0 0 0 0 0 7.9177 -2.5398 3.4442 O 0 0 0 0 0 0 6.3276 -1.1656 2.5210 O 0 0 0 0 0 0 7.6187 -2.2951 -1.2938 C 0 0 0 0 0 0 6.9982 -1.7295 -2.4329 O 0 0 0 0 0 0 5.9290 -0.8318 -2.3558 C 0 0 0 0 0 0 5.3812 -0.3838 -3.3567 O 0 0 0 0 0 0 8.8655 -3.3936 0.9340 C 0 0 0 0 0 0 9.3334 -3.8047 1.8246 H 0 0 0 0 0 0 9.2898 -3.7715 -0.3473 C 0 0 0 0 0 0 10.2984 -4.6608 -0.6084 O 0 0 0 0 0 0 11.0590 -5.1331 0.4961 C 0 0 0 0 0 0 11.8546 -5.7738 0.1040 H 0 0 0 0 0 0 10.4423 -5.7414 1.1657 H 0 0 0 0 0 0 11.5331 -4.3060 1.0349 H 0 0 0 0 0 0 8.6424 -3.2264 -1.4675 C 0 0 0 0 0 0 9.0491 -3.5562 -2.7355 O 0 0 0 0 0 0 8.2995 -4.6751 -3.2094 C 0 0 0 0 0 0 8.6575 -4.9150 -4.2151 H 0 0 0 0 0 0 7.2318 -4.4397 -3.2786 H 0 0 0 0 0 0 8.4537 -5.5564 -2.5770 H 0 0 0 0 0 0 -0.2008 -0.7657 3.3429 O 0 0 0 0 0 0 -0.2548 -0.7808 4.7744 C 0 0 1 0 0 0 -1.7238 -0.7068 5.1795 C 0 0 0 0 0 0 -2.2020 0.1658 4.7213 H 0 0 0 0 0 0 -1.8398 -0.6344 6.2650 H 0 0 0 0 0 0 -2.2718 -1.5878 4.8286 H 0 0 0 0 0 0 0.2391 0.1182 5.1652 H 0 0 0 0 0 0 0.4153 -2.0574 5.3099 C 0 0 2 0 0 0 -0.1191 -2.9201 4.8877 H 0 0 0 0 0 0 0.3261 -2.0854 6.7481 O 0 0 0 0 0 0 1.8850 -2.0963 4.8422 C 0 0 2 0 0 0 2.3465 -3.0472 5.1352 H 0 0 0 0 0 0 2.6240 -0.9908 5.4207 O 0 0 0 0 0 0 1.9537 -1.9540 3.3139 C 0 0 1 0 0 0 1.4103 -3.1653 2.7343 O 0 0 0 0 0 0 2.9999 -1.8324 3.0146 H 0 0 0 0 0 0 -1.9116 4.2603 -3.7955 C 0 0 0 0 0 0 -2.9132 3.9072 -4.8521 C 0 0 0 0 0 0 -3.2440 4.8195 -5.3568 H 0 0 0 0 0 0 -3.7781 3.4222 -4.3936 H 0 0 0 0 0 0 -2.4547 3.2520 -5.5973 H 0 0 0 0 0 0 -1.6545 5.4036 -3.4456 O 0 0 0 0 0 0 -3.3529 1.1926 -1.7936 C 0 0 0 0 0 0 -4.1647 0.5245 -2.8609 C 0 0 0 0 0 0 -5.1822 0.9256 -2.8470 H 0 0 0 0 0 0 -4.2074 -0.5512 -2.6735 H 0 0 0 0 0 0 -3.7281 0.7273 -3.8422 H 0 0 0 0 0 0 -3.8053 1.9888 -0.9841 O 0 0 0 0 0 0 -1.8797 -1.6917 0.9318 C 0 0 0 0 0 0 -3.0776 -1.9610 1.7906 C 0 0 0 0 0 0 -3.9610 -2.0752 1.1585 H 0 0 0 0 0 0 -2.9084 -2.8733 2.3691 H 0 0 0 0 0 0 -3.2343 -1.1418 2.4976 H 0 0 0 0 0 0 -1.1943 -2.5719 0.4285 O 0 0 0 0 0 0 0.4231 -3.3207 7.3197 C 0 0 0 0 0 0 0.3452 -3.2027 8.8103 C 0 0 0 0 0 0 0.5215 -4.1836 9.2607 H 0 0 0 0 0 0 -0.6483 -2.8533 9.1015 H 0 0 0 0 0 0 1.1150 -2.5158 9.1712 H 0 0 0 0 0 0 0.5376 -4.3752 6.7112 O 0 0 0 0 0 0 3.2890 -1.2197 6.5885 C 0 0 0 0 0 0 4.0053 0.0262 7.0109 C 0 0 0 0 0 0 4.4612 -0.1328 7.9923 H 0 0 0 0 0 0 3.2960 0.8540 7.0912 H 0 0 0 0 0 0 4.7923 0.2619 6.2904 H 0 0 0 0 0 0 3.3183 -2.2736 7.2066 O 0 0 0 0 0 0 2.0248 -3.6376 1.6133 C 0 0 0 0 0 0 1.2962 -4.8428 1.1008 C 0 0 0 0 0 0 1.4480 -4.9236 0.0209 H 0 0 0 0 0 0 0.2221 -4.7470 1.2803 H 0 0 0 0 0 0 1.6763 -5.7377 1.5986 H 0 0 0 0 0 0 3.0582 -3.2065 1.1175 O 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 3 23 2 0 0 0 3 28 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 73 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 79 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 85 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 20 70 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 27 28 2 0 0 0 27 38 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 34 35 2 0 0 0 34 39 1 0 0 0 35 36 1 0 0 0 35 43 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 39 40 1 0 0 0 39 51 2 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 45 46 1 0 0 0 45 51 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 53 56 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 58 63 1 0 0 0 58 64 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 59 62 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 64 67 1 0 0 0 66 91 1 0 0 0 67 68 1 0 0 0 67 69 1 0 0 0 67 70 1 0 0 0 69 97 1 0 0 0 70 71 1 0 0 0 70 72 1 0 0 0 71103 1 0 0 0 73 74 1 0 0 0 73 78 2 0 0 0 74 75 1 0 0 0 74 76 1 0 0 0 74 77 1 0 0 0 79 80 1 0 0 0 79 84 2 0 0 0 80 81 1 0 0 0 80 82 1 0 0 0 80 83 1 0 0 0 85 86 1 0 0 0 85 90 2 0 0 0 86 87 1 0 0 0 86 88 1 0 0 0 86 89 1 0 0 0 91 92 1 0 0 0 91 96 2 0 0 0 92 93 1 0 0 0 92 94 1 0 0 0 92 95 1 0 0 0 97 98 1 0 0 0 97102 2 0 0 0 98 99 1 0 0 0 98100 1 0 0 0 98101 1 0 0 0 103104 1 0 0 0 103108 2 0 0 0 104105 1 0 0 0 104106 1 0 0 0 104107 1 0 0 0 M END > 212 > SO_UY_023.1 > 11 > 0 > 0 > 0 > 0 > 14 > 10 > -2 > 904.785 > 3.712 > 1113.939 > 789.255 > 267.389 > 57.294 > 0.000 > 2350.948 > 0.000 > 25.100 > 0.0058610 > 0.0000000 > 0.7675960 > 79.489 > 21.984 > 40.942 > 26.243 > 0.625 > -1.905 > -7.676 > -5.566 > 28.857 > -3.306 > 10.717 > -4.902 > 9.155 > 1.480 > 3 > -1.866 > 2 > 30.826 > 0.000 > 0.000 > 322.883 > 23 > 2 > 0 > 28 > 0 > 28 > 10 > 64 > 0.141337 $$$$ SO_UY_024 3D Structure written by MMmdl. 79 82 0 0 1 0 999 V2000 1.5521 1.0137 0.9830 C 0 0 0 0 0 0 0.3346 1.9481 0.8662 C 0 0 2 0 0 0 0.3471 2.6115 1.7406 H 0 0 0 0 0 0 1.9643 4.1259 -1.3565 H 0 0 0 0 0 0 -1.0584 1.1838 0.9527 C 0 0 2 0 0 0 -1.3237 0.9365 2.4659 C 0 0 0 0 0 0 -2.2564 0.4102 2.6599 H 0 0 0 0 0 0 -1.3974 1.8913 3.0014 H 0 0 0 0 0 0 -0.5224 0.3686 2.9478 H 0 0 0 0 0 0 2.8915 1.7434 1.0521 C 0 0 2 0 0 0 2.8992 2.5847 2.3678 C 0 0 0 0 0 0 2.2083 3.4311 2.3490 H 0 0 0 0 0 0 3.8849 2.9998 2.6038 H 0 0 0 0 0 0 2.6222 1.9551 3.2232 H 0 0 0 0 0 0 3.0600 2.5663 -0.2835 C 0 0 1 0 0 0 3.0332 1.6695 -1.5654 C 0 0 0 0 0 0 3.9017 1.0082 -1.6410 H 0 0 0 0 0 0 3.0283 2.2876 -2.4704 H 0 0 0 0 0 0 2.1474 1.0306 -1.6194 H 0 0 0 0 0 0 -0.9612 -0.1432 0.1242 C 0 0 1 0 0 0 -0.6012 0.1798 -0.8668 H 0 0 0 0 0 0 0.1466 -1.0535 0.7012 C 0 0 0 0 0 0 0.3594 -1.8625 -0.0059 H 0 0 0 0 0 0 -0.1647 -1.5260 1.6385 H 0 0 0 0 0 0 1.4337 -0.3253 0.9501 C 0 0 0 0 0 0 2.3086 -0.9602 1.0553 H 0 0 0 0 0 0 -2.2145 2.0470 0.3919 C 0 0 0 0 0 0 -1.9914 2.3479 -0.6389 H 0 0 0 0 0 0 -2.3182 2.9690 0.9771 H 0 0 0 0 0 0 -3.5469 1.3186 0.3600 C 0 0 0 0 0 0 -4.3042 1.9767 -0.0818 H 0 0 0 0 0 0 -3.9044 1.0385 1.3539 H 0 0 0 0 0 0 -3.4333 0.0820 -0.4962 C 0 0 0 0 0 0 -4.2864 -0.1482 -1.3559 O 0 0 0 0 0 0 -2.3018 -0.9095 -0.1760 C 0 0 0 0 0 0 -2.0932 -1.8021 -1.4272 C 0 0 0 0 0 0 -1.7993 -1.2030 -2.2969 H 0 0 0 0 0 0 -3.0132 -2.3329 -1.7010 H 0 0 0 0 0 0 -1.3243 -2.5634 -1.2632 H 0 0 0 0 0 0 -2.8021 -1.8310 0.9486 C 0 0 0 0 0 0 -3.7429 -2.3168 0.6596 H 0 0 0 0 0 0 -3.0156 -1.2972 1.8744 H 0 0 0 0 0 0 -2.0883 -2.6304 1.1713 H 0 0 0 0 0 0 1.9038 3.5795 -0.4091 C 0 0 0 0 0 0 1.9677 4.3399 0.3771 H 0 0 0 0 0 0 0.5177 2.8946 -0.3479 C 0 0 0 0 0 0 0.3386 2.3492 -1.2817 H 0 0 0 0 0 0 -0.2298 3.6959 -0.3091 H 0 0 0 0 0 0 4.2154 0.9501 1.0587 C 0 0 0 0 0 0 4.1827 0.0767 0.3978 H 0 0 0 0 0 0 4.4884 0.5790 2.0532 H 0 0 0 0 0 0 5.2670 1.9458 0.5232 C 0 0 0 0 0 0 5.8999 1.4400 -0.2150 H 0 0 0 0 0 0 5.9201 2.2911 1.3328 H 0 0 0 0 0 0 4.4949 3.1511 -0.0931 C 0 0 1 0 0 0 5.2192 3.7619 -1.3205 C 0 0 2 0 0 0 5.2779 3.0144 -2.1204 H 0 0 0 0 0 0 6.6583 4.2139 -0.9814 C 0 0 0 0 0 0 7.4425 4.6701 -2.2189 C 0 0 0 0 0 0 8.8585 5.0295 -1.8622 C 0 0 0 0 0 0 9.5195 4.1712 -1.7441 H 0 0 0 0 0 0 9.3746 6.2630 -1.6982 C 0 0 0 0 0 0 10.8338 6.4477 -1.3736 C 0 0 0 0 0 0 11.3718 5.4956 -1.3159 H 0 0 0 0 0 0 10.9472 6.9522 -0.4084 H 0 0 0 0 0 0 11.3186 7.0564 -2.1440 H 0 0 0 0 0 0 8.5943 7.5445 -1.7976 C 0 0 0 0 0 0 7.5168 7.3909 -1.8919 H 0 0 0 0 0 0 8.9305 8.1236 -2.6637 H 0 0 0 0 0 0 8.7491 8.1496 -0.8976 H 0 0 0 0 0 0 6.9382 5.5026 -2.7179 H 0 0 0 0 0 0 7.4742 3.8571 -2.9551 H 0 0 0 0 0 0 7.2086 3.3900 -0.5121 H 0 0 0 0 0 0 6.6288 5.0295 -0.2464 H 0 0 0 0 0 0 4.4419 3.9429 0.6675 H 0 0 0 0 0 0 4.4574 4.9694 -1.8235 C 0 0 0 0 0 0 4.1605 5.9621 -1.1796 O 0 0 0 0 0 0 4.1268 4.8618 -3.1260 O 0 0 0 0 0 0 3.6734 5.7031 -3.3443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 25 2 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 46 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 40 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 52 55 1 0 0 0 55 56 1 0 0 0 55 75 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 76 1 0 0 0 58 59 1 0 0 0 58 73 1 0 0 0 58 74 1 0 0 0 59 60 1 0 0 0 59 71 1 0 0 0 59 72 1 0 0 0 60 61 1 0 0 0 60 62 2 0 0 0 62 63 1 0 0 0 62 67 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 63 66 1 0 0 0 67 68 1 0 0 0 67 69 1 0 0 0 67 70 1 0 0 0 76 77 2 0 0 0 76 78 1 0 0 0 78 79 1 0 0 0 M END > 213 > SO_UY_024.1 > 3 > 0 > 0 > 1 > 0 > 5 > 0 > -1 > 454.692 > 4.006 > 734.855 > 616.265 > 90.246 > 28.344 > 0.000 > 1478.646 > 1.000 > 4.000 > 0.0108520 > 0.0054430 > 0.8541610 > 50.082 > 12.865 > 20.153 > 6.596 > 6.860 > -7.377 > -6.995 > -2.219 > 349.699 > -0.562 > 202.104 > -2.603 > 9.558 > -0.768 > 7 > 1.518 > 1 > 100.000 > 0.000 > 0.000 > 65.466 > 3 > 1 > 2 > 17 > 0 > 17 > 14 > 33 > 4.8e-05 $$$$ SO_UY_026 3D Structure written by MMmdl. 17 17 0 0 1 0 999 V2000 1.0323 0.7500 -0.1500 C 0 0 2 0 0 0 1.9378 1.2445 0.8702 N 0 0 0 0 0 0 1.6526 0.8859 1.7804 H 0 0 0 0 0 0 1.3462 1.1215 -1.1255 H 0 0 0 0 0 0 -0.3943 1.2135 0.1500 N 0 0 0 0 0 0 -0.6470 1.9912 -0.4429 H 0 0 0 0 0 0 -1.2760 0.0000 -0.1500 C 0 0 0 0 0 0 -2.4240 0.0000 0.6823 O 0 0 0 0 0 0 -0.3943 -1.2135 0.1500 N 0 0 0 0 0 0 -0.6898 -2.1229 0.4753 H 0 0 0 0 0 0 1.0323 -0.7500 -0.1500 C 0 0 0 0 0 0 1.9172 -1.2333 0.8470 O 0 0 0 0 0 0 3.2026 0.8273 0.5946 C 0 0 0 0 0 0 3.7602 1.3473 -0.5424 N 0 0 0 0 0 0 4.7018 1.0820 -0.8130 H 0 0 0 0 0 0 3.2320 1.9981 -1.1149 H 0 0 0 0 0 0 3.8020 0.0398 1.3148 O 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 17 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 M END > 214 > SO_UY_026.1 > 4 > 0 > 0 > 0 > 1 > 1 > 0 > -2 > 158.116 > 8.374 > 321.166 > 15.577 > 305.590 > 0.000 > 0.000 > 488.385 > 3.250 > 3.750 > 0.1435830 > 0.0210500 > 0.9338490 > 12.749 > 5.785 > 13.113 > 13.480 > -2.126 > 0.221 > -0.665 > -1.228 > 6.458 > -1.833 > 4.350 > -7.056 > 9.993 > 2.257 > 2 > -1.019 > 2 > 28.994 > 0.000 > 36.166 > 154.574 > 7 > 0 > 1 > 5 > 0 > 5 > 1 > 11 > 0.023151 $$$$ SO_UY_027 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 1.2990 0.7500 -0.1500 C 0 0 2 0 0 0 2.3297 1.3451 0.6209 O 0 0 0 0 0 0 3.1539 0.8670 0.4287 H 0 0 0 0 0 0 1.5188 0.8769 -1.2100 H 0 0 0 0 0 0 0.0000 1.5000 0.1500 C 0 0 2 0 0 0 0.0000 2.4148 -0.4426 H 0 0 0 0 0 0 0.0000 1.8301 1.5290 O 0 0 0 0 0 0 -0.8261 2.3065 1.7172 H 0 0 0 0 0 0 -1.2990 0.7500 -0.1500 C 0 0 1 0 0 0 -1.5850 0.9151 -1.5290 O 0 0 0 0 0 0 -2.4105 0.4378 -1.7172 H 0 0 0 0 0 0 -2.0913 1.2074 0.4426 H 0 0 0 0 0 0 -1.2990 -0.7500 0.1500 C 0 0 1 0 0 0 -2.3297 -1.3451 -0.6209 O 0 0 0 0 0 0 -3.5321 -0.6476 -0.3405 C 0 0 0 0 0 0 -4.3496 -1.0829 -0.9208 H 0 0 0 0 0 0 -3.4140 0.4050 -0.6101 H 0 0 0 0 0 0 -1.5188 -0.8769 1.2100 H 0 0 0 0 0 0 -0.0000 -1.7538 -1.2100 H 0 0 0 0 0 0 -0.0000 -1.5000 -0.1500 C 0 0 2 0 0 0 -0.0000 -2.6901 0.6209 O 0 0 0 0 0 0 -1.2052 -3.3827 0.3405 C 0 0 0 0 0 0 -1.2370 -4.3083 0.9208 H 0 0 0 0 0 0 -1.2498 -3.6193 -0.7257 H 0 0 0 0 0 0 -2.0578 -2.7541 0.6101 H 0 0 0 0 0 0 1.2990 -0.7500 0.1500 C 0 0 1 0 0 0 2.3297 -1.3451 -0.6209 O 0 0 0 0 0 0 2.3278 -2.2979 -0.4287 H 0 0 0 0 0 0 1.5188 -0.8769 1.2100 H 0 0 0 0 0 0 -3.7593 -0.7273 0.7257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 M END > 215 > SO_UY_027.1 > 2 > 0 > 0 > 0 > 0 > 6 > 0 > -1 > 208.211 > 5.132 > 379.799 > 224.747 > 155.052 > 0.000 > 0.000 > 635.890 > 4.000 > 10.200 > 0.0414140 > 0.0537130 > 0.9416000 > 15.442 > 6.540 > 16.339 > 16.269 > -1.414 > -0.860 > -0.315 > -2.477 > 335.386 > -0.964 > 151.887 > -3.801 > 10.719 > -2.078 > 4 > -0.928 > 2 > 63.870 > 0.000 > 0.000 > 95.095 > 6 > 0 > 0 > 6 > 0 > 6 > 6 > 14 > 4.548604 $$$$ SO_UY_028 3D Structure written by MMmdl. 83 85 0 0 1 0 999 V2000 1.2615 0.0755 -0.2400 C 0 0 0 0 0 0 0.0328 0.6394 -0.5817 C 0 0 0 0 0 0 0.0417 1.5650 -1.1474 H 0 0 0 0 0 0 -1.1622 0.0147 -0.1991 C 0 0 0 0 0 0 -2.4134 0.4928 -0.4959 O 0 0 0 0 0 0 -2.5101 1.6961 -1.2589 C 0 0 0 0 0 0 -3.9703 1.9727 -1.4605 C 0 0 0 0 0 0 -4.5294 1.1089 -1.8193 H 0 0 0 0 0 0 -4.6398 3.1208 -1.2404 C 0 0 0 0 0 0 -6.1266 3.1930 -1.4730 C 0 0 0 0 0 0 -6.6410 3.4741 -0.5481 H 0 0 0 0 0 0 -6.5440 2.2372 -1.8069 H 0 0 0 0 0 0 -6.3550 3.9407 -2.2396 H 0 0 0 0 0 0 -4.0277 4.4091 -0.7645 C 0 0 0 0 0 0 -2.9368 4.3864 -0.7254 H 0 0 0 0 0 0 -4.3952 4.6524 0.2377 H 0 0 0 0 0 0 -4.3020 5.2272 -1.4393 H 0 0 0 0 0 0 -2.0468 1.5535 -2.2421 H 0 0 0 0 0 0 -2.0127 2.5070 -0.7227 H 0 0 0 0 0 0 -1.1273 -1.1903 0.5409 C 0 0 0 0 0 0 -2.4103 -1.8959 0.9386 C 0 0 0 0 0 0 -2.9593 -2.7550 -0.1706 C 0 0 0 0 0 0 -3.3381 -2.1822 -1.0173 H 0 0 0 0 0 0 -3.0456 -4.0986 -0.2245 C 0 0 0 0 0 0 -3.6412 -4.7784 -1.4299 C 0 0 0 0 0 0 -3.9701 -4.0640 -2.1921 H 0 0 0 0 0 0 -4.5115 -5.3749 -1.1370 H 0 0 0 0 0 0 -2.9041 -5.4421 -1.8937 H 0 0 0 0 0 0 -2.5750 -5.0443 0.8451 C 0 0 0 0 0 0 -2.1475 -4.5459 1.7166 H 0 0 0 0 0 0 -1.8061 -5.7123 0.4428 H 0 0 0 0 0 0 -3.4114 -5.6565 1.1987 H 0 0 0 0 0 0 -3.1700 -1.1507 1.2085 H 0 0 0 0 0 0 -2.2607 -2.4558 1.8665 H 0 0 0 0 0 0 0.1207 -1.7430 0.8703 C 0 0 0 0 0 0 0.1608 -2.9160 1.5840 O 0 0 0 0 0 0 1.1101 -3.1578 1.7153 H 0 0 0 0 0 0 1.3035 -1.1081 0.4809 C 0 0 0 0 0 0 2.6083 -1.6728 0.8203 C 0 0 0 0 0 0 2.6737 -2.7274 1.4453 O 0 0 0 0 0 0 3.7968 -0.9308 0.3877 C 0 0 0 0 0 0 4.7650 -1.3303 0.6617 H 0 0 0 0 0 0 3.6258 0.2029 -0.3034 C 0 0 0 0 0 0 4.7759 1.0098 -0.7481 C 0 0 0 0 0 0 2.3934 0.7361 -0.6490 O 0 0 0 0 0 0 5.7160 0.4652 -1.6361 C 0 0 0 0 0 0 5.6070 -0.5566 -1.9957 H 0 0 0 0 0 0 6.8035 1.2252 -2.0887 C 0 0 0 0 0 0 7.4980 0.7560 -2.7783 H 0 0 0 0 0 0 6.9708 2.5399 -1.6538 C 0 0 0 0 0 0 7.9872 3.3859 -2.0079 O 0 0 0 0 0 0 9.0033 2.8694 -2.8706 C 0 0 0 0 0 0 9.9771 3.9825 -3.1263 C 0 0 0 0 0 0 9.4993 4.9073 -3.4490 H 0 0 0 0 0 0 11.3187 3.9699 -3.0009 C 0 0 0 0 0 0 12.1239 5.2107 -3.2905 C 0 0 0 0 0 0 12.8305 5.0227 -4.1056 H 0 0 0 0 0 0 12.6890 5.5111 -2.4019 H 0 0 0 0 0 0 11.4950 6.0574 -3.5852 H 0 0 0 0 0 0 12.1450 2.7854 -2.5828 C 0 0 0 0 0 0 11.5647 1.8695 -2.4561 H 0 0 0 0 0 0 12.6479 2.9949 -1.6330 H 0 0 0 0 0 0 12.9103 2.5764 -3.3381 H 0 0 0 0 0 0 8.5625 2.5741 -3.8301 H 0 0 0 0 0 0 9.4783 2.0061 -2.3980 H 0 0 0 0 0 0 6.0387 3.0912 -0.7702 C 0 0 0 0 0 0 6.1943 4.1056 -0.4136 H 0 0 0 0 0 0 4.9402 2.3414 -0.3319 C 0 0 0 0 0 0 4.0435 2.8500 0.5746 O 0 0 0 0 0 0 3.5108 4.1276 0.2039 C 0 0 0 0 0 0 2.2106 4.2870 0.9361 C 0 0 0 0 0 0 2.2986 4.1173 2.0092 H 0 0 0 0 0 0 0.9957 4.5923 0.4394 C 0 0 0 0 0 0 -0.1976 4.6837 1.3555 C 0 0 0 0 0 0 0.0642 4.4985 2.4026 H 0 0 0 0 0 0 -0.9530 3.9455 1.0682 H 0 0 0 0 0 0 -0.6454 5.6812 1.2976 H 0 0 0 0 0 0 0.6842 4.8683 -1.0050 C 0 0 0 0 0 0 1.5579 4.8263 -1.6578 H 0 0 0 0 0 0 0.2501 5.8683 -1.1101 H 0 0 0 0 0 0 -0.0414 4.1394 -1.3802 H 0 0 0 0 0 0 3.3871 4.1969 -0.8807 H 0 0 0 0 0 0 4.1972 4.9135 0.5386 H 0 0 0 0 0 0 1 2 2 0 0 0 1 38 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 20 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 35 36 1 0 0 0 35 38 2 0 0 0 36 37 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 41 43 2 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 44 46 2 0 0 0 44 68 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 50 51 1 0 0 0 50 66 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 52 64 1 0 0 0 52 65 1 0 0 0 53 54 1 0 0 0 53 55 2 0 0 0 55 56 1 0 0 0 55 60 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 59 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 60 63 1 0 0 0 66 67 1 0 0 0 66 68 2 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 70 71 1 0 0 0 70 82 1 0 0 0 70 83 1 0 0 0 71 72 1 0 0 0 71 73 2 0 0 0 73 74 1 0 0 0 73 78 1 0 0 0 74 75 1 0 0 0 74 76 1 0 0 0 74 77 1 0 0 0 78 79 1 0 0 0 78 80 1 0 0 0 78 81 1 0 0 0 M END > 216 > SO_UY_028.1 > 5 > 0 > 0 > 0 > 0 > 12 > 0 > -1 > 558.713 > 8.814 > 977.483 > 708.591 > 66.524 > 202.368 > 0.000 > 1850.661 > 0.000 > 4.500 > 0.0419790 > 0.0000000 > 0.7457740 > 62.137 > 17.686 > 23.145 > 5.686 > 8.954 > -10.431 > -9.810 > -6.611 > 2317.689 > -0.957 > 1227.246 > -0.881 > 8.867 > 0.582 > 16 > 2.277 > 1 > 100.000 > 0.000 > 0.000 > 70.447 > 6 > 2 > 2 > 16 > 0 > 16 > 0 > 41 > 3e-06 $$$$ SO_UY_029 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.4372 0.6973 0.0821 C 0 0 0 0 0 0 0.3754 1.4813 0.5334 C 0 0 0 0 0 0 0.5334 2.5193 0.8174 H 0 0 0 0 0 0 -0.9138 0.9374 0.6270 C 0 0 0 0 0 0 -1.7097 1.5824 0.9860 H 0 0 0 0 0 0 -1.1484 -0.3941 0.2686 C 0 0 0 0 0 0 -2.3524 -1.0413 0.3135 O 0 0 0 0 0 0 -3.4986 -0.2699 0.6755 C 0 0 0 0 0 0 -4.6824 -1.1908 0.6341 C 0 0 0 0 0 0 -4.5527 -2.0860 1.2419 H 0 0 0 0 0 0 -5.8369 -1.0463 -0.0456 C 0 0 0 0 0 0 -6.9070 -2.1048 0.0361 C 0 0 0 0 0 0 -6.6179 -2.9423 0.6797 H 0 0 0 0 0 0 -7.1165 -2.5090 -0.9598 H 0 0 0 0 0 0 -7.8311 -1.6791 0.4408 H 0 0 0 0 0 0 -6.1927 0.1190 -0.9263 C 0 0 0 0 0 0 -5.4367 0.9062 -0.9404 H 0 0 0 0 0 0 -7.1266 0.5770 -0.5830 H 0 0 0 0 0 0 -6.3353 -0.2200 -1.9577 H 0 0 0 0 0 0 -3.6067 0.5740 -0.0102 H 0 0 0 0 0 0 -3.3898 0.1002 1.7019 H 0 0 0 0 0 0 -0.0852 -1.1800 -0.1791 C 0 0 0 0 0 0 -0.2520 -2.2162 -0.4591 H 0 0 0 0 0 0 1.1894 -0.6265 -0.2681 C 0 0 0 0 0 0 2.2257 -1.4600 -0.7297 O 0 0 0 0 0 0 3.5302 -0.9810 -0.8492 C 0 0 0 0 0 0 4.4483 -1.6862 -1.2486 O 0 0 0 0 0 0 3.7668 0.4218 -0.4720 C 0 0 0 0 0 0 4.7856 0.7771 -0.5703 H 0 0 0 0 0 0 2.7898 1.2154 -0.0341 C 0 0 0 0 0 0 2.9854 2.2472 0.2387 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 30 31 1 0 0 0 M END > 217 > SO_UY_029.1 > 0 > 0 > 0 > 0 > 0 > 3 > 1 > 0 > 230.263 > 8.293 > 494.504 > 207.126 > 71.826 > 215.551 > 0.000 > 815.490 > 0.000 > 3.250 > 0.0843350 > 0.0000000 > 0.8536400 > 26.614 > 7.712 > 11.127 > 5.403 > 2.887 > -3.398 > -3.055 > -4.928 > 2064.298 > -0.274 > 1082.884 > -1.796 > 9.245 > 0.827 > 4 > -0.011 > 3 > 100.000 > 0.000 > 0.000 > 48.251 > 3 > 0 > 0 > 10 > 0 > 10 > 0 > 17 > 1.473591 $$$$ SO_UY_030 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.3563 0.7221 0.0211 C 0 0 0 0 0 0 0.4459 1.5763 0.6530 C 0 0 0 0 0 0 0.7387 2.6086 0.8180 H 0 0 0 0 0 0 -0.8085 1.1026 1.0738 C 0 0 0 0 0 0 -1.7271 1.8676 1.7428 O 0 0 0 0 0 0 -1.3868 3.2155 2.0406 C 0 0 0 0 0 0 -2.2278 3.6595 2.5821 H 0 0 0 0 0 0 -1.2385 3.7965 1.1246 H 0 0 0 0 0 0 -0.5084 3.2671 2.6922 H 0 0 0 0 0 0 -1.1493 -0.2422 0.8282 C 0 0 0 0 0 0 -2.3235 -0.8528 1.1924 O 0 0 0 0 0 0 -3.5160 -0.0966 0.9546 C 0 0 0 0 0 0 -4.6316 -1.0845 0.7616 C 0 0 0 0 0 0 -4.6808 -1.8365 1.5487 H 0 0 0 0 0 0 -5.5350 -1.1484 -0.2364 C 0 0 0 0 0 0 -6.5719 -2.2420 -0.2570 C 0 0 0 0 0 0 -6.4758 -2.9249 0.5938 H 0 0 0 0 0 0 -6.4768 -2.8366 -1.1715 H 0 0 0 0 0 0 -7.5781 -1.8113 -0.2246 H 0 0 0 0 0 0 -5.6282 -0.1922 -1.3928 C 0 0 0 0 0 0 -4.9234 0.6392 -1.3320 H 0 0 0 0 0 0 -6.6324 0.2429 -1.4399 H 0 0 0 0 0 0 -5.4381 -0.7204 -2.3329 H 0 0 0 0 0 0 -3.3984 0.5623 0.0899 H 0 0 0 0 0 0 -3.7466 0.4975 1.8452 H 0 0 0 0 0 0 -0.2295 -1.1011 0.2190 C 0 0 0 0 0 0 -0.4837 -2.1441 0.0528 H 0 0 0 0 0 0 1.0063 -0.6079 -0.1818 C 0 0 0 0 0 0 1.8955 -1.5062 -0.8016 O 0 0 0 0 0 0 3.1564 -1.0880 -1.2288 C 0 0 0 0 0 0 3.9498 -1.8509 -1.7656 O 0 0 0 0 0 0 3.5021 0.3250 -1.0070 C 0 0 0 0 0 0 4.4830 0.6352 -1.3469 H 0 0 0 0 0 0 2.6636 1.1796 -0.4217 C 0 0 0 0 0 0 2.9411 2.2173 -0.2681 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 2 0 0 0 34 35 1 0 0 0 M END > 218 > SO_UY_030.1 > 0 > 0 > 0 > 0 > 0 > 4 > 1 > 0 > 260.289 > 7.954 > 527.587 > 290.041 > 71.868 > 165.679 > 0.000 > 892.867 > 0.000 > 4.000 > 0.0708630 > 0.0000000 > 0.8499540 > 28.592 > 8.127 > 11.928 > 5.662 > 2.869 > -3.469 > -3.345 > -4.750 > 2062.430 > -0.341 > 1081.824 > -1.876 > 9.042 > 0.952 > 5 > -0.030 > 3 > 100.000 > 0.000 > 0.000 > 53.830 > 4 > 0 > 0 > 10 > 0 > 10 > 0 > 19 > 1.174182 $$$$ SO_UY_031 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 1.3681 0.7207 0.0087 C 0 0 0 0 0 0 0.4683 1.5887 0.6372 C 0 0 0 0 0 0 0.7663 2.6222 0.7838 H 0 0 0 0 0 0 -0.7833 1.1265 1.0765 C 0 0 0 0 0 0 -1.6954 1.9023 1.7425 O 0 0 0 0 0 0 -1.3444 3.2502 2.0271 C 0 0 0 0 0 0 -2.1777 3.7034 2.5727 H 0 0 0 0 0 0 -1.2009 3.8232 1.1052 H 0 0 0 0 0 0 -0.4596 3.3017 2.6700 H 0 0 0 0 0 0 -1.1316 -0.2203 0.8523 C 0 0 0 0 0 0 -2.3096 -0.8084 1.2409 O 0 0 0 0 0 0 -3.4800 -0.0761 0.8863 C 0 0 0 0 0 0 -4.2836 -0.7995 0.7160 H 0 0 0 0 0 0 -3.3553 0.5033 -0.0357 H 0 0 0 0 0 0 -3.7891 0.5681 1.7145 H 0 0 0 0 0 0 -0.2228 -1.0940 0.2495 C 0 0 0 0 0 0 -0.4832 -2.1381 0.1025 H 0 0 0 0 0 0 1.0105 -0.6112 -0.1707 C 0 0 0 0 0 0 1.8889 -1.5220 -0.7874 O 0 0 0 0 0 0 3.1445 -1.1144 -1.2389 C 0 0 0 0 0 0 3.9253 -1.8877 -1.7790 O 0 0 0 0 0 0 3.4997 0.2994 -1.0392 C 0 0 0 0 0 0 4.4779 0.6004 -1.3948 H 0 0 0 0 0 0 2.6725 1.1657 -0.4550 C 0 0 0 0 0 0 2.9572 2.2038 -0.3179 H 0 0 0 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 M END > 219 > SO_UY_031.1 > 0 > 0 > 0 > 0 > 0 > 2 > 1 > 0 > 206.198 > 7.804 > 403.648 > 175.910 > 71.859 > 155.878 > 0.000 > 666.428 > 0.000 > 4.000 > 0.0913950 > 0.0000000 > 0.9141080 > 20.721 > 6.197 > 9.631 > 5.738 > 1.380 > -1.446 > -2.196 > -3.665 > 2062.808 > -0.130 > 1082.039 > -2.103 > 9.100 > 0.991 > 2 > -0.602 > 3 > 94.349 > 0.000 > 0.000 > 54.893 > 4 > 0 > 0 > 10 > 0 > 10 > 0 > 15 > 58.240251 $$$$ SO_UY_032 3D Structure written by MMmdl. 97102 0 0 1 0 999 V2000 -0.6352 -0.6223 1.3156 C 0 0 0 0 0 0 -1.6438 0.1565 0.7396 C 0 0 0 0 0 0 -2.2626 1.1188 1.4901 O 0 0 0 0 0 0 -1.6295 2.3826 1.2837 C 0 0 0 0 0 0 -2.1250 3.1132 1.9300 H 0 0 0 0 0 0 -1.7413 2.7182 0.2471 H 0 0 0 0 0 0 -0.5701 2.3485 1.5613 H 0 0 0 0 0 0 -2.0164 -0.0889 -0.5866 C 0 0 0 0 0 0 -2.9495 0.6444 -1.2690 O 0 0 0 0 0 0 -4.2932 0.5421 -0.7700 C 0 0 1 0 0 0 -4.3205 0.5918 0.3238 H 0 0 0 0 0 0 -1.3348 -1.0578 -1.3335 C 0 0 0 0 0 0 -1.6022 -1.2122 -2.3778 H 0 0 0 0 0 0 -0.3200 -1.8206 -0.7430 C 0 0 0 0 0 0 0.0285 -1.6054 0.5883 C 0 0 0 0 0 0 1.0643 -2.3752 1.2190 C 0 0 0 0 0 0 1.4196 -2.1578 2.5472 C 0 0 0 0 0 0 0.7367 -1.1188 3.3296 C 0 0 0 0 0 0 1.0180 -0.8999 4.5021 O 0 0 0 0 0 0 -0.2596 -0.3918 2.6630 O 0 0 0 0 0 0 1.7201 -3.3644 0.4940 C 0 0 0 0 0 0 2.7170 -4.1575 1.0707 C 0 0 0 0 0 0 3.3106 -5.1404 0.3260 O 0 0 0 0 0 0 2.5244 -6.3329 0.3717 C 0 0 0 0 0 0 3.0657 -7.1097 -0.1766 H 0 0 0 0 0 0 1.5530 -6.1918 -0.1138 H 0 0 0 0 0 0 2.3881 -6.6795 1.4023 H 0 0 0 0 0 0 3.1038 -3.9080 2.3928 C 0 0 0 0 0 0 4.0669 -4.5872 3.0901 O 0 0 0 0 0 0 5.2522 -4.8855 2.3573 C 0 0 0 0 0 0 6.0743 -4.9617 3.0759 H 0 0 0 0 0 0 5.5122 -4.0984 1.6405 H 0 0 0 0 0 0 5.1599 -5.8562 1.8620 H 0 0 0 0 0 0 2.4333 -2.9245 3.1342 C 0 0 0 0 0 0 2.7203 -2.7548 4.1713 H 0 0 0 0 0 0 0.3807 -2.8467 -1.5283 C 0 0 0 0 0 0 0.1096 -3.0494 -2.7055 O 0 0 0 0 0 0 1.3654 -3.5808 -0.8601 O 0 0 0 0 0 0 -5.0354 1.6603 -1.2815 O 0 0 0 0 0 0 -6.3936 1.6956 -0.8231 C 0 0 1 0 0 0 -7.0070 3.0038 -1.3442 C 0 0 0 0 0 0 -8.2980 3.2209 -0.7629 O 0 0 0 0 0 0 -7.0858 2.9722 -2.4385 H 0 0 0 0 0 0 -6.3490 3.8419 -1.0810 H 0 0 0 0 0 0 -6.4155 1.7266 0.2745 H 0 0 0 0 0 0 -7.1487 0.4533 -1.3345 C 0 0 2 0 0 0 -7.1606 0.4943 -2.4327 H 0 0 0 0 0 0 -8.4924 0.4384 -0.8111 O 0 0 0 0 0 0 -6.4136 -0.8299 -0.8991 C 0 0 2 0 0 0 -6.8913 -1.6920 -1.3810 H 0 0 0 0 0 0 -6.5508 -0.9657 0.5383 O 0 0 0 0 0 0 -4.9361 -0.7535 -1.2806 C 0 0 0 0 0 0 -4.8460 -0.7932 -2.3739 H 0 0 0 0 0 0 -4.3895 -1.6171 -0.8867 H 0 0 0 0 0 0 -8.9370 4.3420 -1.1971 C 0 0 0 0 0 0 -10.2744 4.4530 -0.5319 C 0 0 0 0 0 0 -10.7613 5.3795 -0.8492 H 0 0 0 0 0 0 -10.1483 4.4828 0.5534 H 0 0 0 0 0 0 -10.9041 3.6089 -0.8235 H 0 0 0 0 0 0 -8.5015 5.1440 -2.0110 O 0 0 0 0 0 0 -9.4313 -0.1887 -1.5711 C 0 0 0 0 0 0 -10.7651 -0.1163 -0.8943 C 0 0 0 0 0 0 -11.0582 0.9283 -0.7632 H 0 0 0 0 0 0 -10.7186 -0.6272 0.0707 H 0 0 0 0 0 0 -11.5150 -0.6127 -1.5167 H 0 0 0 0 0 0 -9.2276 -0.7364 -2.6445 O 0 0 0 0 0 0 -6.4674 -2.2256 1.0389 C 0 0 0 0 0 0 -6.8155 -2.2513 2.4718 C 0 0 0 0 0 0 -6.1646 -3.2303 0.4117 O 0 0 0 0 0 0 -7.3215 -1.1283 3.1426 C 0 0 0 0 0 0 -7.4766 -0.1860 2.6237 H 0 0 0 0 0 0 -7.6749 -1.2358 4.4918 C 0 0 0 0 0 0 -8.2764 -0.1413 5.1509 O 0 0 0 0 0 0 -7.5571 -2.4474 5.1737 C 0 0 0 0 0 0 -8.0431 -2.5796 6.4752 O 0 0 0 0 0 0 -7.0486 -3.5563 4.5024 C 0 0 0 0 0 0 -7.0228 -4.8062 5.1591 O 0 0 0 0 0 0 -6.6864 -3.4724 3.1556 C 0 0 0 0 0 0 -6.3371 -4.3608 2.6330 H 0 0 0 0 0 0 -7.5823 0.9894 5.5812 C 0 0 0 0 0 0 -6.1253 1.0586 5.2232 C 0 0 0 0 0 0 -5.6757 1.9078 5.7483 H 0 0 0 0 0 0 -6.0048 1.2254 4.1508 H 0 0 0 0 0 0 -5.5946 0.1623 5.5483 H 0 0 0 0 0 0 -8.1490 1.8766 6.2146 O 0 0 0 0 0 0 -7.0978 -2.2682 7.4438 C 0 0 0 0 0 0 -7.7092 -2.4471 8.8000 C 0 0 0 0 0 0 -6.9649 -2.2123 9.5662 H 0 0 0 0 0 0 -8.0262 -3.4849 8.9295 H 0 0 0 0 0 0 -8.5567 -1.7671 8.9168 H 0 0 0 0 0 0 -5.9477 -1.9013 7.2421 O 0 0 0 0 0 0 -5.8531 -5.4790 5.5125 C 0 0 0 0 0 0 -4.5700 -4.7180 5.3373 C 0 0 0 0 0 0 -3.7677 -5.2622 5.8462 H 0 0 0 0 0 0 -4.6320 -3.7322 5.8008 H 0 0 0 0 0 0 -4.3110 -4.6432 4.2793 H 0 0 0 0 0 0 -5.8853 -6.6306 5.9365 O 0 0 0 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 52 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 29 1 0 0 0 28 34 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 34 35 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 45 1 0 0 0 40 46 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 42 55 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 49 1 0 0 0 48 61 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 51 67 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 55 56 1 0 0 0 55 60 2 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 59 1 0 0 0 61 62 1 0 0 0 61 66 2 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 62 65 1 0 0 0 67 68 1 0 0 0 67 69 2 0 0 0 68 70 2 0 0 0 68 78 1 0 0 0 70 71 1 0 0 0 70 72 1 0 0 0 72 73 1 0 0 0 72 74 2 0 0 0 73 80 1 0 0 0 74 75 1 0 0 0 74 76 1 0 0 0 75 86 1 0 0 0 76 77 1 0 0 0 76 78 2 0 0 0 77 92 1 0 0 0 78 79 1 0 0 0 80 81 1 0 0 0 80 85 2 0 0 0 81 82 1 0 0 0 81 83 1 0 0 0 81 84 1 0 0 0 86 87 1 0 0 0 86 91 2 0 0 0 87 88 1 0 0 0 87 89 1 0 0 0 87 90 1 0 0 0 92 93 1 0 0 0 92 97 2 0 0 0 93 94 1 0 0 0 93 95 1 0 0 0 93 96 1 0 0 0 M END > 220 > SO_UY_032.1 > 13 > 0 > 0 > 0 > 0 > 13 > 9 > -2 > 852.712 > 2.906 > 1138.021 > 658.755 > 365.783 > 113.483 > 0.000 > 2259.174 > 0.000 > 23.200 > 0.0037380 > 0.0000000 > 0.7316690 > 76.995 > 22.964 > 39.310 > 25.702 > 0.337 > -3.519 > -7.775 > -6.415 > 3.367 > -4.775 > 1.051 > -6.613 > 9.544 > 1.838 > 3 > -1.582 > 2 > 12.436 > 0.000 > 0.000 > 330.258 > 21 > 2 > 1 > 28 > 0 > 28 > 5 > 61 > 6.3e-05 $$$$ SO_UY_033 3D Structure written by MMmdl. 102107 0 0 1 0 999 V2000 -0.6980 -0.2875 0.3332 C 0 0 0 0 0 0 -1.5782 0.2763 -0.5925 C 0 0 0 0 0 0 -1.5438 1.6206 -0.8432 O 0 0 0 0 0 0 -0.6937 1.8913 -1.9572 C 0 0 0 0 0 0 -0.6809 2.9743 -2.1122 H 0 0 0 0 0 0 -1.0734 1.4240 -2.8723 H 0 0 0 0 0 0 0.3341 1.5654 -1.7626 H 0 0 0 0 0 0 -2.5334 -0.5405 -1.2071 C 0 0 0 0 0 0 -3.3552 -0.0380 -2.1815 O 0 0 0 0 0 0 -4.6426 0.3509 -1.6705 C 0 0 1 0 0 0 -4.6538 0.3595 -0.5713 H 0 0 0 0 0 0 -2.5821 -1.9083 -0.9179 C 0 0 0 0 0 0 -3.3011 -2.5451 -1.4280 H 0 0 0 0 0 0 -1.6909 -2.4553 0.0140 C 0 0 0 0 0 0 -0.7395 -1.6459 0.6335 C 0 0 0 0 0 0 0.2068 -2.1935 1.5651 C 0 0 0 0 0 0 1.1661 -1.3910 2.1753 C 0 0 0 0 0 0 1.2214 0.0460 1.8726 C 0 0 0 0 0 0 2.0624 0.7752 2.3856 O 0 0 0 0 0 0 0.2706 0.5312 0.9650 O 0 0 0 0 0 0 0.1718 -3.5521 1.8601 C 0 0 0 0 0 0 1.0684 -4.1300 2.7641 C 0 0 0 0 0 0 0.9769 -5.4673 3.0400 O 0 0 0 0 0 0 0.0380 -5.6868 4.0947 C 0 0 0 0 0 0 0.0321 -6.7579 4.3180 H 0 0 0 0 0 0 -0.9752 -5.3985 3.7951 H 0 0 0 0 0 0 0.3320 -5.1532 5.0055 H 0 0 0 0 0 0 2.0600 -3.3298 3.3433 C 0 0 0 0 0 0 3.0119 -3.7521 4.2326 O 0 0 0 0 0 0 3.6284 -4.9966 3.9120 C 0 0 0 0 0 0 4.6328 -4.9892 4.3468 H 0 0 0 0 0 0 3.7369 -5.1463 2.8319 H 0 0 0 0 0 0 3.0790 -5.8232 4.3712 H 0 0 0 0 0 0 2.0870 -1.9558 3.0666 C 0 0 0 0 0 0 2.8442 -1.3341 3.5425 H 0 0 0 0 0 0 -1.7583 -3.8864 0.3404 C 0 0 0 0 0 0 -2.6208 -4.6129 -0.1399 O 0 0 0 0 0 0 -0.8017 -4.3706 1.2377 O 0 0 0 0 0 0 -4.9478 1.6739 -2.1379 O 0 0 0 0 0 0 -6.2271 2.1454 -1.6779 C 0 0 1 0 0 0 -6.3968 3.5963 -2.1510 C 0 0 0 0 0 0 -5.4832 4.4287 -1.4143 O 0 0 0 0 0 0 -7.4142 3.9550 -1.9610 H 0 0 0 0 0 0 -6.1655 3.6735 -3.2203 H 0 0 0 0 0 0 -6.2327 2.1414 -0.5798 H 0 0 0 0 0 0 -7.3405 1.2526 -2.2482 C 0 0 2 0 0 0 -7.3091 1.3233 -3.3450 H 0 0 0 0 0 0 -8.6189 1.7244 -1.7722 O 0 0 0 0 0 0 -7.0973 -0.2118 -1.8399 C 0 0 2 0 0 0 -7.8344 -0.8558 -2.3324 H 0 0 0 0 0 0 -7.2156 -0.3318 -0.4153 O 0 0 0 0 0 0 -7.7683 -1.5798 0.0190 C 0 0 2 0 0 0 -7.5266 -2.3612 -0.7143 H 0 0 0 0 0 0 -5.6822 -0.6276 -2.2345 C 0 0 0 0 0 0 -5.6037 -0.6516 -3.3291 H 0 0 0 0 0 0 -5.4651 -1.6405 -1.8793 H 0 0 0 0 0 0 -5.4737 5.7359 -1.7961 C 0 0 0 0 0 0 -4.4828 6.4975 -0.9702 C 0 0 0 0 0 0 -4.4738 7.5440 -1.2884 H 0 0 0 0 0 0 -3.4824 6.0818 -1.1144 H 0 0 0 0 0 0 -4.7690 6.4562 0.0838 H 0 0 0 0 0 0 -6.1643 6.2313 -2.6762 O 0 0 0 0 0 0 -9.7124 1.3180 -2.4744 C 0 0 0 0 0 0 -10.9524 1.9366 -1.9059 C 0 0 0 0 0 0 -10.7974 3.0072 -1.7467 H 0 0 0 0 0 0 -11.2186 1.4457 -0.9681 H 0 0 0 0 0 0 -11.7737 1.8177 -2.6184 H 0 0 0 0 0 0 -9.6995 0.5493 -3.4253 O 0 0 0 0 0 0 -9.3021 -1.4595 0.1536 C 0 0 2 0 0 0 -9.6800 -1.4235 -0.8758 H 0 0 0 0 0 0 -9.7787 -0.1942 0.6863 O 0 0 0 0 0 0 -9.9236 -2.6844 0.8389 C 0 0 1 0 0 0 -9.9186 -3.7792 -0.1216 O 0 0 0 0 0 0 -10.9539 -2.4755 1.1491 H 0 0 0 0 0 0 -9.1183 -3.1634 2.0639 C 0 0 1 0 0 0 -9.5655 -4.4753 2.4897 O 0 0 0 0 0 0 -9.2603 -2.4697 2.8970 H 0 0 0 0 0 0 -7.6174 -3.2340 1.7265 C 0 0 2 0 0 0 -7.4288 -4.0100 0.9731 H 0 0 0 0 0 0 -6.7844 -3.5835 2.9570 C 0 0 0 0 0 0 -5.7189 -3.5997 2.7020 H 0 0 0 0 0 0 -7.0564 -4.5608 3.3665 H 0 0 0 0 0 0 -6.9074 -2.8272 3.7401 H 0 0 0 0 0 0 -7.1393 -1.9767 1.2355 O 0 0 0 0 0 0 -10.7387 -4.5181 3.1800 C 0 0 0 0 0 0 -11.0619 -5.9324 3.5504 C 0 0 0 0 0 0 -11.9941 -5.9534 4.1221 H 0 0 0 0 0 0 -10.2635 -6.3446 4.1727 H 0 0 0 0 0 0 -11.1933 -6.5310 2.6456 H 0 0 0 0 0 0 -11.4351 -3.5520 3.4553 O 0 0 0 0 0 0 -11.0110 -3.8918 -0.9283 C 0 0 0 0 0 0 -10.8565 -5.0793 -1.8277 C 0 0 0 0 0 0 -11.7495 -5.1805 -2.4511 H 0 0 0 0 0 0 -10.7476 -5.9867 -1.2283 H 0 0 0 0 0 0 -9.9894 -4.9406 -2.4782 H 0 0 0 0 0 0 -11.9731 -3.1381 -0.9363 O 0 0 0 0 0 0 -9.4048 0.3084 1.8864 C 0 0 0 0 0 0 -9.9754 1.6853 2.0465 C 0 0 0 0 0 0 -9.5848 2.3410 1.2641 H 0 0 0 0 0 0 -9.6801 2.0901 3.0188 H 0 0 0 0 0 0 -11.0667 1.6424 2.0044 H 0 0 0 0 0 0 -8.7232 -0.2433 2.7337 O 0 0 0 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 54 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 29 1 0 0 0 28 34 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 34 35 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 45 1 0 0 0 40 46 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 42 57 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 49 1 0 0 0 48 63 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 54 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 52 69 1 0 0 0 52 84 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 57 58 1 0 0 0 57 62 2 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 58 61 1 0 0 0 63 64 1 0 0 0 63 68 2 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 64 67 1 0 0 0 69 70 1 0 0 0 69 71 1 0 0 0 69 72 1 0 0 0 71 97 1 0 0 0 72 73 1 0 0 0 72 74 1 0 0 0 72 75 1 0 0 0 73 91 1 0 0 0 75 76 1 0 0 0 75 77 1 0 0 0 75 78 1 0 0 0 76 85 1 0 0 0 78 79 1 0 0 0 78 80 1 0 0 0 78 84 1 0 0 0 80 81 1 0 0 0 80 82 1 0 0 0 80 83 1 0 0 0 85 86 1 0 0 0 85 90 2 0 0 0 86 87 1 0 0 0 86 88 1 0 0 0 86 89 1 0 0 0 91 92 1 0 0 0 91 96 2 0 0 0 92 93 1 0 0 0 92 94 1 0 0 0 92 95 1 0 0 0 97 98 1 0 0 0 97102 2 0 0 0 98 99 1 0 0 0 98100 1 0 0 0 98101 1 0 0 0 M END > 221 > SO_UY_033.1 > 11 > 0 > 0 > 0 > 0 > 13 > 9 > -2 > 846.748 > 6.251 > 1118.653 > 758.435 > 281.655 > 78.563 > 0.000 > 2284.278 > 0.000 > 23.100 > 0.0171080 > 0.0000000 > 0.7498410 > 77.666 > 21.997 > 39.350 > 24.747 > 1.091 > -3.204 > -7.371 > -5.954 > 21.133 > -3.560 > 7.653 > -5.186 > 9.439 > 1.680 > 3 > -1.482 > 2 > 31.129 > 0.000 > 0.000 > 300.471 > 21 > 2 > 1 > 28 > 0 > 28 > 10 > 60 > 0.003452 $$$$ SO_UY_034 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -0.6980 -0.2875 0.3332 C 0 0 0 0 0 0 -1.5782 0.2763 -0.5925 C 0 0 0 0 0 0 -2.5334 -0.5405 -1.2071 C 0 0 0 0 0 0 -3.3552 -0.0380 -2.1815 O 0 0 0 0 0 0 -2.5821 -1.9083 -0.9179 C 0 0 0 0 0 0 -3.3011 -2.5451 -1.4280 H 0 0 0 0 0 0 -1.6909 -2.4553 0.0140 C 0 0 0 0 0 0 -0.7395 -1.6459 0.6335 C 0 0 0 0 0 0 -1.5438 1.6206 -0.8432 O 0 0 0 0 0 0 0.2068 -2.1935 1.5651 C 0 0 0 0 0 0 1.1661 -1.3910 2.1753 C 0 0 0 0 0 0 1.2214 0.0460 1.8726 C 0 0 0 0 0 0 2.0624 0.7752 2.3856 O 0 0 0 0 0 0 0.2706 0.5312 0.9650 O 0 0 0 0 0 0 0.1718 -3.5521 1.8601 C 0 0 0 0 0 0 1.0684 -4.1300 2.7641 C 0 0 0 0 0 0 0.9769 -5.4673 3.0400 O 0 0 0 0 0 0 0.0380 -5.6868 4.0947 C 0 0 0 0 0 0 0.0321 -6.7579 4.3180 H 0 0 0 0 0 0 -0.9752 -5.3985 3.7951 H 0 0 0 0 0 0 0.3320 -5.1532 5.0055 H 0 0 0 0 0 0 2.0600 -3.3298 3.3433 C 0 0 0 0 0 0 3.0119 -3.7521 4.2326 O 0 0 0 0 0 0 3.6284 -4.9966 3.9120 C 0 0 0 0 0 0 4.6328 -4.9892 4.3468 H 0 0 0 0 0 0 3.7369 -5.1463 2.8319 H 0 0 0 0 0 0 3.0790 -5.8232 4.3712 H 0 0 0 0 0 0 2.0870 -1.9558 3.0666 C 0 0 0 0 0 0 2.8442 -1.3341 3.5425 H 0 0 0 0 0 0 -1.7583 -3.8864 0.3404 C 0 0 0 0 0 0 -0.8017 -4.3706 1.2377 O 0 0 0 0 0 0 -2.6208 -4.6129 -0.1399 O 0 0 0 0 0 0 -0.6937 1.8913 -1.9572 C 0 0 0 0 0 0 -0.6809 2.9743 -2.1122 H 0 0 0 0 0 0 -1.0734 1.4240 -2.8723 H 0 0 0 0 0 0 0.3341 1.5654 -1.7626 H 0 0 0 0 0 0 -3.9224 -0.6850 -2.6073 H 0 0 0 0 0 0 1 2 2 0 0 0 1 8 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 1 0 0 0 22 28 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 M END > 222 > SO_UY_034.1 > 0 > 0 > 0 > 0 > 0 > 4 > 2 > -2 > 344.277 > 2.913 > 511.535 > 242.004 > 163.475 > 106.056 > 0.000 > 920.573 > 1.000 > 8.000 > 0.0092170 > 0.0156390 > 0.8946680 > 29.132 > 9.070 > 15.383 > 11.246 > 0.792 > -2.232 > -3.997 > -3.742 > 279.041 > -1.039 > 124.504 > -3.775 > 9.260 > 1.579 > 4 > -0.526 > 3 > 75.353 > 0.000 > 0.000 > 121.825 > 8 > 0 > 0 > 16 > 0 > 16 > 0 > 25 > 0.338631 $$$$ SUD2_1 3D Structure written by MMmdl. 74 78 0 0 1 0 999 V2000 1.5155 0.6567 -0.7032 C 0 0 0 0 0 0 0.4610 1.2078 -1.3260 C 0 0 0 0 0 0 0.3507 2.2636 -1.5255 H 0 0 0 0 0 0 -0.6946 0.3836 -1.7238 C 0 0 0 0 0 0 -0.7642 -1.0217 -1.2497 C 0 0 0 0 0 0 -1.9585 -1.6840 -1.4668 O 0 0 0 0 0 0 -2.5080 -1.0447 -1.9684 H 0 0 0 0 0 0 0.2957 -1.5971 -0.6572 C 0 0 0 0 0 0 0.2469 -3.0091 -0.1411 C 0 0 0 0 0 0 0.5900 -3.0523 0.8985 H 0 0 0 0 0 0 0.8759 -3.6678 -0.7493 H 0 0 0 0 0 0 1.5420 -0.8210 -0.5473 C 0 0 0 0 0 0 -1.6280 0.8432 -2.3721 O 0 0 0 0 0 0 2.7348 -1.4131 -0.3226 C 0 0 0 0 0 0 2.8351 -2.4865 -0.2006 H 0 0 0 0 0 0 4.8487 -1.3023 -0.6567 H 0 0 0 0 0 0 3.9851 -0.6888 -0.4279 C 0 0 0 0 0 0 4.0311 0.6603 -0.4007 C 0 0 0 0 0 0 2.7214 1.4204 -0.0845 C 0 0 2 0 0 0 2.4910 1.3893 1.4608 C 0 0 0 0 0 0 2.3917 0.3742 1.8622 H 0 0 0 0 0 0 1.5761 1.9324 1.7295 H 0 0 0 0 0 0 3.3206 1.8559 2.0040 H 0 0 0 0 0 0 5.2697 1.4754 -0.8430 C 0 0 1 0 0 0 4.8251 2.3770 -2.0735 C 0 0 2 0 0 0 -0.7652 -3.4271 -0.1544 H 0 0 0 0 0 0 3.6699 3.3435 -1.6501 C 0 0 0 0 0 0 3.0020 3.5283 -2.5023 H 0 0 0 0 0 0 4.0857 4.3301 -1.4042 H 0 0 0 0 0 0 2.8027 2.9305 -0.4573 C 0 0 0 0 0 0 5.7883 2.2734 0.3877 C 0 0 0 0 0 0 5.0483 2.9232 0.8494 H 0 0 0 0 0 0 6.6326 2.9251 0.1498 H 0 0 0 0 0 0 6.1253 1.5855 1.1736 H 0 0 0 0 0 0 1.8086 3.3747 -0.5785 H 0 0 0 0 0 0 3.1785 3.4950 0.4066 H 0 0 0 0 0 0 4.2219 1.5039 -3.2123 C 0 0 0 0 0 0 3.3111 0.9835 -2.9047 H 0 0 0 0 0 0 4.9092 0.7371 -3.5700 H 0 0 0 0 0 0 3.9213 2.1183 -4.0654 H 0 0 0 0 0 0 6.4632 0.5824 -1.3086 C 0 0 0 0 0 0 6.1671 -0.1020 -2.1107 H 0 0 0 0 0 0 6.7902 -0.0620 -0.4805 H 0 0 0 0 0 0 7.6796 1.3782 -1.7735 C 0 0 0 0 0 0 8.4416 0.6740 -2.1354 H 0 0 0 0 0 0 8.1423 1.8406 -0.8929 H 0 0 0 0 0 0 7.3960 2.4514 -2.8591 C 0 0 2 0 0 0 8.5810 3.4567 -2.7353 C 0 0 0 0 0 0 8.5135 4.2832 -3.4417 H 0 0 0 0 0 0 9.5437 2.9579 -2.8981 H 0 0 0 0 0 0 8.6141 3.9051 -1.7348 H 0 0 0 0 0 0 6.0631 3.2246 -2.6176 C 0 0 1 0 0 0 6.2755 3.9060 -1.7793 H 0 0 0 0 0 0 7.4732 1.7869 -4.2591 C 0 0 0 0 0 0 7.2895 0.7075 -4.1731 H 0 0 0 0 0 0 8.5020 1.8535 -4.6385 H 0 0 0 0 0 0 6.5353 2.3030 -5.3490 C 0 0 0 0 0 0 5.6650 1.6418 -5.3829 H 0 0 0 0 0 0 7.0114 2.1279 -6.3248 H 0 0 0 0 0 0 6.0895 3.7695 -5.2437 C 0 0 2 0 0 0 7.1906 4.6582 -5.8686 C 0 0 0 0 0 0 7.0152 5.7222 -5.6732 H 0 0 0 0 0 0 7.2199 4.5362 -6.9587 H 0 0 0 0 0 0 8.1874 4.4090 -5.4985 H 0 0 0 0 0 0 5.7443 4.2005 -3.7906 C 0 0 0 0 0 0 4.6932 4.5012 -3.7271 H 0 0 0 0 0 0 6.2858 5.1335 -3.5774 H 0 0 0 0 0 0 4.8356 3.9779 -6.1201 C 0 0 0 0 0 0 4.2411 3.0932 -6.7225 O 0 0 0 0 0 0 4.4722 5.2958 -6.1350 O 0 0 0 0 0 0 3.3136 5.5830 -6.9202 C 0 0 0 0 0 0 3.1188 6.6570 -6.8562 H 0 0 0 0 0 0 2.4434 5.0482 -6.5271 H 0 0 0 0 0 0 3.4886 5.3235 -7.9689 H 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 13 2 0 0 0 5 6 1 0 0 0 5 8 2 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 26 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 24 41 1 0 0 0 25 27 1 0 0 0 25 37 1 0 0 0 25 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 35 1 0 0 0 30 36 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 47 1 0 0 0 47 48 1 0 0 0 47 52 1 0 0 0 47 54 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 51 1 0 0 0 52 53 1 0 0 0 52 65 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 54 57 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 57 60 1 0 0 0 60 61 1 0 0 0 60 65 1 0 0 0 60 68 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 61 64 1 0 0 0 65 66 1 0 0 0 65 67 1 0 0 0 68 69 2 0 0 0 68 70 1 0 0 0 70 71 1 0 0 0 71 72 1 0 0 0 71 73 1 0 0 0 71 74 1 0 0 0 M END > 223 > SUD2_1.1 > 1 > 0 > 0 > 0 > 0 > 2 > 0 > 0 > 464.644 > 7.301 > 688.712 > 507.630 > 127.436 > 53.646 > 0.000 > 1396.163 > 1.000 > 4.750 > 0.0381790 > 0.0068970 > 0.8771720 > 48.949 > 12.596 > 20.913 > 8.311 > 5.277 > -6.743 > -7.258 > -3.775 > 612.948 > -0.661 > 291.461 > -3.487 > 8.637 > 1.313 > 2 > 1.430 > 1 > 94.776 > 0.000 > 0.000 > 78.933 > 4 > 1 > 1 > 22 > 0 > 22 > 13 > 34 > 2.7e-05 $$$$ TZN3_3 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.0452 1.5394 1.1826 C 0 0 0 0 0 0 -1.3183 2.5167 1.5760 H 0 0 0 0 0 0 -0.3687 1.4377 -0.0454 C 0 0 0 0 0 0 -0.0430 2.6997 -0.8120 C 0 0 0 0 0 0 1.3099 3.2854 -0.4748 C 0 0 0 0 0 0 -0.8310 3.4450 -0.6383 H 0 0 0 0 0 0 -0.1163 2.5137 -1.8917 H 0 0 0 0 0 0 -0.0273 0.1586 -0.5046 C 0 0 0 0 0 0 0.6553 -0.0496 -1.6709 O 0 0 0 0 0 0 -0.3756 -0.9838 0.2158 C 0 0 0 0 0 0 -0.1095 -1.9655 -0.1655 H 0 0 0 0 0 0 -1.0524 -0.8645 1.4276 C 0 0 0 0 0 0 -1.3180 -1.7536 1.9924 H 0 0 0 0 0 0 -1.3833 0.3980 1.9135 C 0 0 0 0 0 0 -1.9086 0.4959 2.8596 H 0 0 0 0 0 0 1.2044 0.7455 -1.8599 H 0 0 0 0 0 0 2.4738 2.8513 -1.1246 C 0 0 0 0 0 0 3.7453 3.3972 -0.8264 C 0 0 0 0 0 0 3.2568 1.5807 -2.3322 H 0 0 0 0 0 0 3.8645 4.3379 0.2062 C 0 0 0 0 0 0 5.2675 5.6604 1.6313 C 0 0 0 0 0 0 4.7799 6.6157 1.4118 H 0 0 0 0 0 0 6.3359 5.8564 1.7625 H 0 0 0 0 0 0 2.7051 4.7739 0.8632 C 0 0 0 0 0 0 2.7610 5.5111 1.6568 H 0 0 0 0 0 0 1.4510 4.2592 0.5175 C 0 0 0 0 0 0 2.3337 1.8421 -2.0613 O 0 0 0 0 0 0 4.8920 2.9051 -1.6421 C 0 0 0 0 0 0 6.1320 3.7320 -1.8801 C 0 0 0 0 0 0 6.3181 3.7142 -2.9625 H 0 0 0 0 0 0 7.3203 3.1403 -1.1289 C 0 0 0 0 0 0 8.5900 3.9081 -1.3980 C 0 0 0 0 0 0 7.4670 2.0905 -1.4155 H 0 0 0 0 0 0 7.1245 3.1159 -0.0498 H 0 0 0 0 0 0 5.9702 4.7880 -1.6468 H 0 0 0 0 0 0 5.1233 4.7511 0.5466 O 0 0 0 0 0 0 0.3325 4.7043 1.1697 O 0 0 0 0 0 0 0.5842 5.3785 1.8221 H 0 0 0 0 0 0 4.8936 5.2260 2.5642 H 0 0 0 0 0 0 9.3709 3.6125 -2.5241 C 0 0 0 0 0 0 9.0725 2.8188 -3.2055 H 0 0 0 0 0 0 10.5397 4.3310 -2.7833 C 0 0 0 0 0 0 11.1395 4.0930 -3.6575 H 0 0 0 0 0 0 10.9366 5.3529 -1.9225 C 0 0 0 0 0 0 11.8467 5.9111 -2.1245 H 0 0 0 0 0 0 10.1644 5.6588 -0.8029 C 0 0 0 0 0 0 10.4736 6.4563 -0.1325 H 0 0 0 0 0 0 8.9944 4.9417 -0.5427 C 0 0 0 0 0 0 8.4026 5.1933 0.3335 H 0 0 0 0 0 0 4.7480 1.8073 -2.1899 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 14 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 5 17 2 0 0 0 5 26 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 20 2 0 0 0 18 28 1 0 0 0 19 27 1 0 0 0 20 24 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 36 1 0 0 0 21 39 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 37 1 0 0 0 28 29 1 0 0 0 28 50 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 32 40 2 0 0 0 32 48 1 0 0 0 37 38 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 42 43 1 0 0 0 42 44 2 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 46 48 2 0 0 0 48 49 1 0 0 0 M END > 224 > TZN3_3.1 > 0 > 0 > 0 > 0 > 0 > 10 > 0 > -2 > 378.424 > 10.198 > 649.877 > 162.892 > 106.254 > 380.731 > 0.000 > 1178.691 > 2.000 > 4.000 > 0.0882260 > 0.0087050 > 0.8303620 > 38.232 > 13.053 > 18.777 > 9.259 > 4.534 > -4.877 > -6.288 > -6.093 > 973.405 > -1.067 > 480.504 > -1.176 > 8.648 > 0.753 > 7 > 0.553 > 3 > 100.000 > 0.000 > 0.000 > 76.843 > 5 > 0 > 1 > 18 > 0 > 18 > 0 > 28 > 0.334694 $$$$ TZN3_10 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.0389 0.7704 -0.0478 C 0 0 0 0 0 0 1.9561 1.2867 -0.2928 H 0 0 0 0 0 0 -0.1762 1.3089 -0.0521 C 0 0 0 0 0 0 -0.4823 2.3129 -0.2878 H 0 0 0 0 0 0 -1.0838 0.2258 0.3431 C 0 0 0 0 0 0 -0.3834 -0.9335 0.5692 O 0 0 0 0 0 0 0.9418 -0.5967 0.3347 C 0 0 0 0 0 0 1.9635 -1.4558 0.4457 C 0 0 0 0 0 0 2.9608 -1.0856 0.2079 H 0 0 0 0 0 0 -0.0160 -2.9102 0.6041 H 0 0 0 0 0 0 1.9291 -2.9122 0.8480 C 0 0 1 0 0 0 2.8616 -3.1839 2.0424 C 0 0 0 0 0 0 2.3654 -2.8793 2.9725 H 0 0 0 0 0 0 3.8032 -2.6355 1.9148 H 0 0 0 0 0 0 2.2508 -3.5133 -0.0105 H 0 0 0 0 0 0 0.6183 -3.3584 1.1904 O 0 0 0 0 0 0 3.1485 -4.5878 2.0908 O 0 0 0 0 0 0 -2.2938 0.3508 0.4457 O 0 0 0 0 0 0 3.9807 -5.0209 3.0873 C 0 0 0 0 0 0 4.5454 -4.2287 4.0891 C 0 0 0 0 0 0 4.3523 -3.1634 4.1552 H 0 0 0 0 0 0 5.3845 -4.8031 5.0494 C 0 0 0 0 0 0 5.8204 -4.1816 5.8274 H 0 0 0 0 0 0 5.6630 -6.1687 5.0139 C 0 0 0 0 0 0 6.3156 -6.6114 5.7617 H 0 0 0 0 0 0 5.1009 -6.9641 4.0183 C 0 0 0 0 0 0 5.3129 -8.0293 3.9865 H 0 0 0 0 0 0 4.2625 -6.3904 3.0601 C 0 0 0 0 0 0 3.8262 -7.0167 2.2859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 7 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 28 29 1 0 0 0 M END > 225 > TZN3_10.1 > 0 > 0 > 0 > 0 > 0 > 6 > 0 > -1 > 232.235 > 7.132 > 494.626 > 67.099 > 115.272 > 312.255 > 0.000 > 799.728 > 1.000 > 4.950 > 0.0635980 > 0.0100080 > 0.8423960 > 24.981 > 8.705 > 12.880 > 8.834 > 1.814 > -2.621 > -2.685 > -5.571 > 799.418 > -0.881 > 388.383 > -1.968 > 9.132 > 1.442 > 2 > -0.390 > 3 > 89.520 > 0.000 > 0.000 > 68.339 > 4 > 0 > 0 > 11 > 0 > 11 > 0 > 17 > 5.991041 $$$$ TZN3_19 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.9642 0.6102 -0.8248 C 0 0 0 0 0 0 2.2271 1.0288 -1.1431 O 0 0 0 0 0 0 2.3824 2.3521 -1.6416 C 0 0 0 0 0 0 3.4470 2.5103 -1.8392 H 0 0 0 0 0 0 2.0687 3.0934 -0.8993 H 0 0 0 0 0 0 1.8463 2.4832 -2.5872 H 0 0 0 0 0 0 -0.1811 1.4027 -0.9497 C 0 0 0 0 0 0 -0.1372 2.4142 -1.3410 H 0 0 0 0 0 0 -1.4331 0.9226 -0.5498 C 0 0 0 0 0 0 -2.4749 1.7948 -0.6996 O 0 0 0 0 0 0 -3.1689 1.5592 -0.0644 H 0 0 0 0 0 0 -1.5896 -0.3669 -0.0334 C 0 0 0 0 0 0 -2.9264 -0.9547 0.3697 C 0 0 0 0 0 0 -2.8507 -2.0458 0.4719 H 0 0 0 0 0 0 -3.6234 -0.8074 -0.4665 H 0 0 0 0 0 0 -3.5180 -0.4020 1.6478 C 0 0 0 0 0 0 -0.4369 -1.1604 0.0858 C 0 0 0 0 0 0 -0.5204 -2.1663 0.4979 H 0 0 0 0 0 0 0.8250 -0.6845 -0.3107 C 0 0 0 0 0 0 -4.7235 0.3188 1.6062 C 0 0 0 0 0 0 -5.2483 0.4693 0.6648 H 0 0 0 0 0 0 -5.2791 0.8484 2.7728 C 0 0 0 0 0 0 -6.2091 1.4088 2.7253 H 0 0 0 0 0 0 -4.6473 0.6530 3.9989 C 0 0 0 0 0 0 -5.0823 1.0640 4.9060 H 0 0 0 0 0 0 -3.4651 -0.0826 4.0642 C 0 0 0 0 0 0 -2.9963 -0.2408 5.0308 H 0 0 0 0 0 0 -2.9132 -0.6098 2.8955 C 0 0 0 0 0 0 -1.7731 -1.3606 2.9612 O 0 0 0 0 0 0 -1.4513 -1.3756 3.8774 H 0 0 0 0 0 0 1.9670 -1.6157 -0.1371 C 0 0 0 0 0 0 3.0275 -1.6890 -1.2174 C 0 0 0 0 0 0 3.6166 -3.0974 -1.3055 C 0 0 0 0 0 0 4.6251 -3.2115 -2.4211 C 0 0 0 0 0 0 2.8167 -3.8344 -1.4556 H 0 0 0 0 0 0 4.0945 -3.3739 -0.3565 H 0 0 0 0 0 0 3.8166 -0.9673 -0.9784 H 0 0 0 0 0 0 2.5853 -1.4184 -2.1833 H 0 0 0 0 0 0 1.9999 -2.3220 0.8683 O 0 0 0 0 0 0 5.9704 -2.8875 -2.1985 C 0 0 0 0 0 0 6.3006 -2.5634 -1.2143 H 0 0 0 0 0 0 6.9005 -2.9779 -3.2357 C 0 0 0 0 0 0 7.9419 -2.7273 -3.0534 H 0 0 0 0 0 0 6.4942 -3.3883 -4.5046 C 0 0 0 0 0 0 7.2189 -3.4595 -5.3110 H 0 0 0 0 0 0 5.1570 -3.7056 -4.7382 C 0 0 0 0 0 0 4.8388 -4.0226 -5.7277 H 0 0 0 0 0 0 4.2254 -3.6159 -3.7023 C 0 0 0 0 0 0 3.1848 -3.8626 -3.8996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 7 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 20 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 31 39 2 0 0 0 32 33 1 0 0 0 32 37 1 0 0 0 32 38 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 40 2 0 0 0 34 48 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 42 43 1 0 0 0 42 44 2 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 46 48 2 0 0 0 48 49 1 0 0 0 M END > 226 > TZN3_19.1 > 0 > 0 > 0 > 0 > 0 > 9 > 0 > -2 > 362.424 > 3.435 > 678.454 > 172.685 > 99.381 > 406.387 > 0.000 > 1199.698 > 2.000 > 4.250 > 0.0098320 > 0.0088590 > 0.8048080 > 39.960 > 13.399 > 18.387 > 9.922 > 4.248 > -5.466 > -5.872 > -6.628 > 1131.009 > -1.002 > 565.120 > -1.055 > 9.065 > 0.069 > 6 > 0.596 > 3 > 100.000 > 0.000 > 0.000 > 70.616 > 4 > 0 > 0 > 18 > 0 > 18 > 0 > 27 > 0.109154 $$$$ TZN3_24 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.8257 0.6992 -0.7342 C 0 0 0 0 0 0 -0.4435 1.2934 -0.8905 C 0 0 0 0 0 0 -1.5255 0.7161 -0.2050 C 0 0 0 0 0 0 -1.3714 -0.4433 0.5586 C 0 0 0 0 0 0 -2.2103 -0.8852 1.0888 H 0 0 0 0 0 0 -0.1248 -1.0609 0.6342 C 0 0 0 0 0 0 0.9716 -0.5037 -0.0306 C 0 0 0 0 0 0 1.9206 1.3052 -1.2985 O 0 0 0 0 0 0 -0.6424 2.5190 -1.7641 C 0 0 0 0 0 0 -0.2644 2.3371 -3.2217 C 0 0 0 0 0 0 -0.0685 3.3446 -1.3236 H 0 0 0 0 0 0 -1.6818 2.8684 -1.7392 H 0 0 0 0 0 0 -2.7556 1.3125 -0.2753 O 0 0 0 0 0 0 -0.0145 -1.9791 1.2080 H 0 0 0 0 0 0 2.5747 2.1436 -0.3415 C 0 0 0 0 0 0 3.0199 1.5508 0.4644 H 0 0 0 0 0 0 1.8912 2.8921 0.0735 H 0 0 0 0 0 0 3.3815 2.6712 -0.8586 H 0 0 0 0 0 0 -3.4073 0.7601 0.1861 H 0 0 0 0 0 0 2.2518 -1.2417 0.0359 C 0 0 0 0 0 0 3.0843 -1.3598 -1.2254 C 0 0 0 0 0 0 2.5825 -1.7540 1.1017 O 0 0 0 0 0 0 3.8336 -2.6917 -1.2603 C 0 0 0 0 0 0 3.7955 -0.5268 -1.2511 H 0 0 0 0 0 0 2.4314 -1.2856 -2.1032 H 0 0 0 0 0 0 4.5895 -2.8687 -2.5534 C 0 0 0 0 0 0 3.1320 -3.5252 -1.1245 H 0 0 0 0 0 0 4.5359 -2.7596 -0.4192 H 0 0 0 0 0 0 5.8619 -2.3039 -2.7152 C 0 0 0 0 0 0 6.5522 -2.4494 -3.9200 C 0 0 0 0 0 0 5.9768 -3.1576 -4.9739 C 0 0 0 0 0 0 4.7093 -3.7184 -4.8250 C 0 0 0 0 0 0 4.0172 -3.5734 -3.6212 C 0 0 0 0 0 0 6.3220 -1.7464 -1.9026 H 0 0 0 0 0 0 7.5386 -2.0088 -4.0361 H 0 0 0 0 0 0 6.5152 -3.2713 -5.9108 H 0 0 0 0 0 0 4.2587 -4.2686 -5.6467 H 0 0 0 0 0 0 3.0275 -4.0129 -3.5222 H 0 0 0 0 0 0 -0.9840 1.4923 -4.0772 C 0 0 0 0 0 0 -2.0756 0.8277 -3.5918 O 0 0 0 0 0 0 -2.4195 0.2401 -4.2833 H 0 0 0 0 0 0 -0.6079 1.3256 -5.4120 C 0 0 0 0 0 0 -1.1631 0.6691 -6.0749 H 0 0 0 0 0 0 0.4969 2.0140 -5.9119 C 0 0 0 0 0 0 0.7947 1.8861 -6.9491 H 0 0 0 0 0 0 1.2185 2.8679 -5.0812 C 0 0 0 0 0 0 2.0798 3.4051 -5.4696 H 0 0 0 0 0 0 0.8390 3.0307 -3.7472 C 0 0 0 0 0 0 1.4203 3.6960 -3.1128 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 8 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 20 1 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 39 2 0 0 0 10 48 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 23 26 1 0 0 0 23 27 1 0 0 0 23 28 1 0 0 0 26 29 2 0 0 0 26 33 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 36 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 38 1 0 0 0 39 40 1 0 0 0 39 42 1 0 0 0 40 41 1 0 0 0 42 43 1 0 0 0 42 44 2 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 46 48 2 0 0 0 48 49 1 0 0 0 M END > 227 > TZN3_20.1 > 0 > 0 > 0 > 0 > 0 > 9 > 0 > -1 > 362.424 > 3.056 > 657.598 > 130.658 > 101.647 > 425.292 > 0.000 > 1179.090 > 2.000 > 4.250 > 0.0079180 > 0.0091400 > 0.8207970 > 39.316 > 13.339 > 18.236 > 10.016 > 4.087 > -5.099 > -5.872 > -6.460 > 1076.412 > -0.985 > 535.692 > -1.031 > 9.037 > 0.265 > 6 > 0.549 > 3 > 100.000 > 0.000 > 0.000 > 68.651 > 4 > 0 > 0 > 18 > 0 > 18 > 0 > 27 > 0.269163 $$$$ TZN3_21 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.1233 0.0701 -0.7475 C 0 0 0 0 0 0 -0.0965 0.7782 -0.7401 C 0 0 0 0 0 0 -1.2691 0.0696 -0.4101 C 0 0 0 0 0 0 -1.2450 -1.2955 -0.0828 C 0 0 0 0 0 0 -2.4970 -2.0429 0.3253 C 0 0 0 0 0 0 -2.7716 -1.9981 1.8111 C 0 0 0 0 0 0 -2.4299 -3.0858 -0.0128 H 0 0 0 0 0 0 -3.3654 -1.6527 -0.2223 H 0 0 0 0 0 0 -0.0207 -1.9749 -0.1302 C 0 0 0 0 0 0 1.1530 -1.3058 -0.4910 C 0 0 0 0 0 0 2.2814 0.7527 -1.0301 O 0 0 0 0 0 0 -0.1316 2.2588 -1.0616 C 0 0 0 0 0 0 -0.3759 2.5762 -2.5196 C 0 0 0 0 0 0 0.7994 2.7428 -0.7410 H 0 0 0 0 0 0 -0.8863 2.7587 -0.4395 H 0 0 0 0 0 0 -2.4904 0.6915 -0.3817 O 0 0 0 0 0 0 0.0146 -3.0372 0.1091 H 0 0 0 0 0 0 2.9576 1.1178 0.1783 C 0 0 0 0 0 0 3.3718 0.2381 0.6809 H 0 0 0 0 0 0 2.2992 1.6661 0.8611 H 0 0 0 0 0 0 3.7889 1.7753 -0.0925 H 0 0 0 0 0 0 -2.4982 1.4064 -1.0589 H 0 0 0 0 0 0 2.3874 -2.1161 -0.5748 C 0 0 0 0 0 0 3.3167 -1.9036 -1.7528 C 0 0 0 0 0 0 2.6055 -2.9464 0.3034 O 0 0 0 0 0 0 3.9675 -3.2230 -2.1680 C 0 0 0 0 0 0 4.0838 -1.1777 -1.4617 H 0 0 0 0 0 0 2.7538 -1.4904 -2.5978 H 0 0 0 0 0 0 4.8915 -3.0474 -3.3469 C 0 0 0 0 0 0 3.1962 -3.9648 -2.4139 H 0 0 0 0 0 0 4.5300 -3.6546 -1.3298 H 0 0 0 0 0 0 6.2502 -2.7655 -3.1487 C 0 0 0 0 0 0 7.1033 -2.5919 -4.2403 C 0 0 0 0 0 0 6.6059 -2.6932 -5.5386 C 0 0 0 0 0 0 5.2544 -2.9649 -5.7465 C 0 0 0 0 0 0 4.4000 -3.1396 -4.6562 C 0 0 0 0 0 0 6.6519 -2.6817 -2.1416 H 0 0 0 0 0 0 8.1558 -2.3769 -4.0770 H 0 0 0 0 0 0 7.2702 -2.5585 -6.3878 H 0 0 0 0 0 0 4.8650 -3.0409 -6.7581 H 0 0 0 0 0 0 3.3477 -3.3488 -4.8338 H 0 0 0 0 0 0 -1.6685 2.6568 -3.0531 C 0 0 0 0 0 0 -2.7342 2.3960 -2.2285 O 0 0 0 0 0 0 -3.5501 2.5891 -2.7279 H 0 0 0 0 0 0 -1.8831 2.9852 -4.3934 C 0 0 0 0 0 0 -2.8850 3.0520 -4.8069 H 0 0 0 0 0 0 -0.7908 3.2286 -5.2256 C 0 0 0 0 0 0 -0.9475 3.4865 -6.2703 H 0 0 0 0 0 0 0.5048 3.1339 -4.7193 C 0 0 0 0 0 0 1.3568 3.3166 -5.3693 H 0 0 0 0 0 0 0.7113 2.8073 -3.3766 C 0 0 0 0 0 0 1.7294 2.7379 -2.9989 H 0 0 0 0 0 0 -2.2469 -2.9552 2.6879 C 0 0 0 0 0 0 -1.4865 -3.9707 2.1780 O 0 0 0 0 0 0 -1.1272 -4.4930 2.9134 H 0 0 0 0 0 0 -2.4912 -2.8872 4.0606 C 0 0 0 0 0 0 -2.0894 -3.6309 4.7415 H 0 0 0 0 0 0 -3.2671 -1.8486 4.5747 C 0 0 0 0 0 0 -3.4609 -1.7905 5.6424 H 0 0 0 0 0 0 -3.7925 -0.8829 3.7193 C 0 0 0 0 0 0 -4.3921 -0.0693 4.1183 H 0 0 0 0 0 0 -3.5452 -0.9563 2.3474 C 0 0 0 0 0 0 -3.9553 -0.1890 1.6938 H 0 0 0 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 6 53 2 0 0 0 6 62 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 23 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 42 2 0 0 0 13 51 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 24 28 1 0 0 0 26 29 1 0 0 0 26 30 1 0 0 0 26 31 1 0 0 0 29 32 2 0 0 0 29 36 1 0 0 0 32 33 1 0 0 0 32 37 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 39 1 0 0 0 35 36 2 0 0 0 35 40 1 0 0 0 36 41 1 0 0 0 42 43 1 0 0 0 42 45 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 45 47 2 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 53 56 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 56 58 2 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 60 61 1 0 0 0 60 62 2 0 0 0 62 63 1 0 0 0 M END > 228 > TZN3_21.1 > 2 > 0 > 0 > 0 > 0 > 12 > 0 > -2 > 468.548 > 5.570 > 801.345 > 174.728 > 95.816 > 530.801 > 0.000 > 1476.345 > 3.000 > 5.000 > 0.0210180 > 0.0108070 > 0.7824760 > 50.293 > 17.152 > 24.088 > 12.582 > 6.030 > -6.707 > -7.978 > -7.583 > 1222.577 > -1.203 > 614.731 > -0.263 > 8.932 > 0.090 > 8 > 0.971 > 1 > 100.000 > 0.000 > 0.000 > 78.043 > 5 > 1 > 2 > 24 > 0 > 24 > 0 > 35 > 0.050208 $$$$ TZN3_22 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.3321 0.5400 0.4127 C 0 0 0 0 0 0 0.1266 1.2290 0.5738 C 0 0 0 0 0 0 0.1258 2.2266 1.0052 H 0 0 0 0 0 0 -1.0741 0.6402 0.1820 C 0 0 0 0 0 0 -2.0092 1.1793 0.3081 H 0 0 0 0 0 0 -1.0723 -0.6394 -0.3707 C 0 0 0 0 0 0 -2.0156 -1.0857 -0.6708 H 0 0 0 0 0 0 0.1354 -1.3209 -0.5274 C 0 0 0 0 0 0 0.1488 -2.5777 -1.0674 O 0 0 0 0 0 0 -0.7621 -2.8365 -1.2858 H 0 0 0 0 0 0 1.3508 -0.7421 -0.1399 C 0 0 0 0 0 0 2.6493 -1.4771 -0.3073 C 0 0 0 0 0 0 2.7746 -1.7281 -1.3679 H 0 0 0 0 0 0 2.6037 -2.4031 0.2793 H 0 0 0 0 0 0 3.8483 -0.6842 0.1407 C 0 0 0 0 0 0 3.6795 0.5943 0.6779 C 0 0 0 0 0 0 2.4592 1.2048 0.8290 O 0 0 0 0 0 0 5.1479 -1.2173 0.0364 C 0 0 0 0 0 0 5.2447 -2.4974 -0.4361 O 0 0 0 0 0 0 5.6443 -3.0428 0.2654 H 0 0 0 0 0 0 6.2697 -0.4733 0.4192 C 0 0 0 0 0 0 6.0597 0.7976 0.9827 C 0 0 0 0 0 0 7.0927 1.5811 1.4359 O 0 0 0 0 0 0 7.9142 1.0324 1.3705 H 0 0 0 0 0 0 4.7811 1.3306 1.1094 C 0 0 0 0 0 0 4.6466 2.3195 1.5388 H 0 0 0 0 0 0 7.6831 -0.9140 0.2411 C 0 0 0 0 0 0 8.0281 -2.0244 -0.7285 C 0 0 0 0 0 0 9.5061 -1.9863 -1.1233 C 0 0 0 0 0 0 9.8449 -3.0756 -2.1110 C 0 0 0 0 0 0 10.1415 -2.0863 -0.2338 H 0 0 0 0 0 0 9.7598 -1.0105 -1.5580 H 0 0 0 0 0 0 7.4156 -1.9157 -1.6305 H 0 0 0 0 0 0 7.8030 -2.9844 -0.2516 H 0 0 0 0 0 0 8.5414 -0.3096 0.8889 O 0 0 0 0 0 0 10.3913 -4.2902 -1.6741 C 0 0 0 0 0 0 10.5932 -4.4551 -0.6183 H 0 0 0 0 0 0 10.6863 -5.3033 -2.5893 C 0 0 0 0 0 0 11.1126 -6.2409 -2.2426 H 0 0 0 0 0 0 10.4350 -5.1133 -3.9472 C 0 0 0 0 0 0 10.6658 -5.9018 -4.6585 H 0 0 0 0 0 0 9.8870 -3.9111 -4.3916 C 0 0 0 0 0 0 9.6895 -3.7626 -5.4498 H 0 0 0 0 0 0 9.5912 -2.8973 -3.4783 C 0 0 0 0 0 0 9.1591 -1.9667 -3.8393 H 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 18 19 1 0 0 0 18 21 2 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 25 2 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 35 2 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 34 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 36 2 0 0 0 30 44 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 38 40 2 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 42 43 1 0 0 0 42 44 2 0 0 0 44 45 1 0 0 0 M END > 229 > TZN3_22.1 > 0 > 0 > 0 > 0 > 0 > 7 > 0 > -2 > 362.381 > 5.707 > 635.226 > 81.294 > 141.574 > 412.357 > 0.000 > 1110.498 > 1.000 > 2.750 > 0.0293300 > 0.0043290 > 0.8164240 > 37.731 > 12.646 > 15.919 > 7.645 > 4.596 > -5.706 > -6.607 > -6.469 > 450.143 > -1.274 > 208.767 > -2.004 > 8.956 > 0.759 > 6 > 0.812 > 3 > 100.000 > 0.000 > 0.000 > 89.033 > 5 > 0 > 1 > 20 > 0 > 20 > 1 > 27 > 0.007059 $$$$ TZN3_23 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.1749 0.1051 -0.5939 C 0 0 0 0 0 0 2.1377 -0.0756 -1.0661 H 0 0 0 0 0 0 0.2988 1.0360 -1.1718 C 0 0 0 0 0 0 0.7093 1.8044 -2.4067 C 0 0 0 0 0 0 1.5547 3.0188 -2.0985 C 0 0 0 0 0 0 -0.1789 2.0936 -2.9833 H 0 0 0 0 0 0 1.2607 1.1354 -3.0817 H 0 0 0 0 0 0 -0.9376 1.2686 -0.5611 C 0 0 0 0 0 0 -1.6269 1.9974 -0.9818 H 0 0 0 0 0 0 -1.2962 0.5720 0.5934 C 0 0 0 0 0 0 -2.2665 0.7639 1.0408 H 0 0 0 0 0 0 -0.4100 -0.3490 1.1556 C 0 0 0 0 0 0 -0.7739 -1.0393 2.2776 O 0 0 0 0 0 0 -1.6480 -0.7341 2.5671 H 0 0 0 0 0 0 0.8449 -0.5859 0.5848 C 0 0 0 0 0 0 1.8496 -1.5400 1.1994 C 0 0 0 0 0 0 3.0622 -0.8533 1.8003 C 0 0 0 0 0 0 2.1609 -2.2588 0.4297 H 0 0 0 0 0 0 1.3797 -2.1731 1.9623 H 0 0 0 0 0 0 2.9521 2.8959 -2.0152 C 0 0 0 0 0 0 3.4309 1.9346 -2.1894 H 0 0 0 0 0 0 3.7473 3.9996 -1.7023 C 0 0 0 0 0 0 4.8266 3.8896 -1.6418 H 0 0 0 0 0 0 3.1571 5.2396 -1.4660 C 0 0 0 0 0 0 3.7771 6.0980 -1.2220 H 0 0 0 0 0 0 1.7713 5.3795 -1.5418 C 0 0 0 0 0 0 1.3296 6.3535 -1.3547 H 0 0 0 0 0 0 0.9799 4.2726 -1.8539 C 0 0 0 0 0 0 -0.3801 4.4023 -1.9253 O 0 0 0 0 0 0 -0.6168 5.3261 -1.7417 H 0 0 0 0 0 0 4.2351 -0.6551 1.0576 C 0 0 0 0 0 0 4.2603 -1.1294 -0.2373 O 0 0 0 0 0 0 5.0551 -0.7343 -0.6784 H 0 0 0 0 0 0 5.3597 0.0121 1.5990 C 0 0 0 0 0 0 5.2982 0.5306 2.8996 C 0 0 0 0 0 0 6.3756 1.2420 3.3506 O 0 0 0 0 0 0 6.3407 1.7619 4.6747 C 0 0 0 0 0 0 7.2902 2.2748 4.8556 H 0 0 0 0 0 0 6.2511 0.9579 5.4124 H 0 0 0 0 0 0 5.5384 2.4982 4.7875 H 0 0 0 0 0 0 4.1325 0.3308 3.6505 C 0 0 0 0 0 0 4.0509 0.7135 4.6620 H 0 0 0 0 0 0 3.0394 -0.3538 3.1062 C 0 0 0 0 0 0 1.9151 -0.5372 3.8631 O 0 0 0 0 0 0 2.0402 -0.1473 4.7426 H 0 0 0 0 0 0 6.5484 0.1413 0.7081 C 0 0 0 0 0 0 7.9582 0.1821 1.2558 C 0 0 0 0 0 0 8.5523 -0.5451 0.6877 H 0 0 0 0 0 0 7.9678 -0.1917 2.2844 H 0 0 0 0 0 0 8.5698 1.5802 1.1879 C 0 0 0 0 0 0 9.3972 1.6439 1.9065 H 0 0 0 0 0 0 7.8462 2.3439 1.4976 H 0 0 0 0 0 0 9.1071 1.9320 -0.1789 C 0 0 0 0 0 0 6.3220 0.1223 -0.5051 O 0 0 0 0 0 0 10.3828 1.5038 -0.5732 C 0 0 0 0 0 0 11.0005 0.9200 0.1051 H 0 0 0 0 0 0 10.8762 1.8213 -1.8405 C 0 0 0 0 0 0 11.8659 1.4853 -2.1377 H 0 0 0 0 0 0 10.0993 2.5665 -2.7259 C 0 0 0 0 0 0 10.4823 2.8115 -3.7127 H 0 0 0 0 0 0 8.8280 2.9930 -2.3459 C 0 0 0 0 0 0 8.2184 3.5678 -3.0378 H 0 0 0 0 0 0 8.3338 2.6773 -1.0790 C 0 0 0 0 0 0 7.3360 3.0071 -0.8010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 15 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 5 20 2 0 0 0 5 28 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 2 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 31 2 0 0 0 17 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 34 35 2 0 0 0 34 46 1 0 0 0 35 36 1 0 0 0 35 41 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 41 42 1 0 0 0 41 43 2 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 46 54 2 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 53 1 0 0 0 53 55 2 0 0 0 53 63 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 57 58 1 0 0 0 57 59 2 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 61 62 1 0 0 0 61 63 2 0 0 0 63 64 1 0 0 0 M END > 230 > TZN3_23.1 > 1 > 0 > 0 > 0 > 0 > 13 > 0 > -2 > 484.548 > 7.603 > 725.483 > 206.603 > 135.241 > 383.640 > 0.000 > 1441.932 > 3.000 > 4.750 > 0.0400880 > 0.0113400 > 0.8508130 > 46.869 > 15.837 > 23.241 > 11.199 > 5.506 > -5.290 > -8.397 > -5.776 > 516.909 > -1.466 > 242.429 > -1.412 > 8.641 > 0.372 > 9 > 0.919 > 3 > 94.789 > 0.000 > 0.000 > 98.828 > 6 > 1 > 1 > 24 > 0 > 24 > 0 > 36 > 0.09606 $$$$ TZN3_24 3D Structure written by MMmdl. 78 82 0 0 1 0 999 V2000 0.5968 -1.9771 1.2096 C 0 0 0 0 0 0 0.9365 -1.0924 0.6749 H 0 0 0 0 0 0 -0.7125 -2.0126 1.6926 C 0 0 0 0 0 0 -1.3731 -1.1649 1.5303 H 0 0 0 0 0 0 -1.1713 -3.1342 2.3778 C 0 0 0 0 0 0 -2.1905 -3.1620 2.7525 H 0 0 0 0 0 0 -0.3238 -4.2235 2.5757 C 0 0 0 0 0 0 -0.6994 -5.0928 3.1064 H 0 0 0 0 0 0 0.9843 -4.1845 2.0870 C 0 0 0 0 0 0 1.8041 -5.2642 2.2647 O 0 0 0 0 0 0 1.3502 -5.9147 2.8236 H 0 0 0 0 0 0 1.4704 -3.0606 1.4072 C 0 0 0 0 0 0 2.8962 -2.9799 0.8965 C 0 0 0 0 0 0 3.7371 -1.9383 1.6128 C 0 0 0 0 0 0 2.8633 -2.7833 -0.1829 H 0 0 0 0 0 0 3.4023 -3.9507 0.9654 H 0 0 0 0 0 0 3.9445 -0.6676 1.0586 C 0 0 0 0 0 0 3.4103 -0.4164 -0.1871 O 0 0 0 0 0 0 3.7535 0.4663 -0.4806 H 0 0 0 0 0 0 4.6727 0.3249 1.7434 C 0 0 0 0 0 0 5.2407 0.0097 2.9831 C 0 0 0 0 0 0 6.0588 0.9062 3.6230 O 0 0 0 0 0 0 7.4182 0.7184 3.2112 C 0 0 0 0 0 0 8.0334 1.4387 3.7583 H 0 0 0 0 0 0 7.5388 0.9121 2.1398 H 0 0 0 0 0 0 7.7750 -0.2880 3.4543 H 0 0 0 0 0 0 4.9756 -1.2251 3.6160 C 0 0 0 0 0 0 5.3385 -1.4329 5.0792 C 0 0 0 0 0 0 5.3134 -2.4883 5.3666 H 0 0 0 0 0 0 6.3931 -1.1646 5.2247 H 0 0 0 0 0 0 4.2792 -2.2008 2.8821 C 0 0 0 0 0 0 4.0992 -3.4594 3.3897 O 0 0 0 0 0 0 4.9228 -3.7470 3.8156 H 0 0 0 0 0 0 4.7400 1.6783 1.1178 C 0 0 0 0 0 0 4.9724 2.9141 1.9682 C 0 0 0 0 0 0 6.0148 2.9436 2.2944 H 0 0 0 0 0 0 4.3204 2.8341 2.8461 H 0 0 0 0 0 0 4.6220 4.2194 1.2444 C 0 0 0 0 0 0 4.4103 4.9951 1.9922 H 0 0 0 0 0 0 3.6996 4.1114 0.6603 H 0 0 0 0 0 0 5.7419 4.7236 0.3636 C 0 0 0 0 0 0 4.5107 1.7260 -0.0921 O 0 0 0 0 0 0 6.8446 5.3814 0.9274 C 0 0 0 0 0 0 6.8961 5.5440 2.0016 H 0 0 0 0 0 0 7.8895 5.8331 0.1194 C 0 0 0 0 0 0 8.7398 6.3392 0.5675 H 0 0 0 0 0 0 7.8431 5.6322 -1.2589 C 0 0 0 0 0 0 8.6569 5.9820 -1.8878 H 0 0 0 0 0 0 6.7524 4.9785 -1.8298 C 0 0 0 0 0 0 6.7167 4.8170 -2.9037 H 0 0 0 0 0 0 5.7069 4.5267 -1.0230 C 0 0 0 0 0 0 4.8673 4.0074 -1.4801 H 0 0 0 0 0 0 4.9865 0.5768 6.5350 C 0 0 0 0 0 0 5.9900 0.8963 6.2632 H 0 0 0 0 0 0 4.4650 -0.6369 6.0427 C 0 0 0 0 0 0 4.2255 1.4097 7.3445 C 0 0 0 0 0 0 4.7870 2.5825 7.7560 O 0 0 0 0 0 0 4.1195 3.0910 8.2442 H 0 0 0 0 0 0 2.9341 1.0581 7.6989 C 0 0 0 0 0 0 2.3226 1.7010 8.3232 H 0 0 0 0 0 0 2.4056 -0.1497 7.2397 C 0 0 0 0 0 0 1.3865 -0.3960 7.5298 H 0 0 0 0 0 0 3.1547 -1.0265 6.4255 C 0 0 0 0 0 0 2.5310 -2.3203 5.9203 C 0 0 0 0 0 0 1.3583 -2.8830 6.6993 C 0 0 0 0 0 0 3.2885 -3.1108 5.8901 H 0 0 0 0 0 0 2.2102 -2.1476 4.8860 H 0 0 0 0 0 0 0.0541 -2.7294 6.2008 C 0 0 0 0 0 0 -0.1145 -2.2105 5.2594 H 0 0 0 0 0 0 -1.0414 -3.2355 6.9027 C 0 0 0 0 0 0 -2.0444 -3.1090 6.5041 H 0 0 0 0 0 0 -0.8483 -3.9000 8.1123 C 0 0 0 0 0 0 -1.7021 -4.2928 8.6586 H 0 0 0 0 0 0 0.4401 -4.0611 8.6226 C 0 0 0 0 0 0 0.5716 -4.5829 9.5656 H 0 0 0 0 0 0 1.5329 -3.5542 7.9169 C 0 0 0 0 0 0 2.7986 -3.7091 8.4109 O 0 0 0 0 0 0 2.7468 -4.1439 9.2782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 12 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 17 2 0 0 0 14 31 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 27 28 1 0 0 0 27 31 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 55 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 34 42 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 41 43 2 0 0 0 41 51 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 45 46 1 0 0 0 45 47 2 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 53 55 2 0 0 0 53 56 1 0 0 0 55 63 1 0 0 0 56 57 1 0 0 0 56 59 2 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 61 62 1 0 0 0 61 63 2 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 64 67 1 0 0 0 65 68 2 0 0 0 65 76 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 70 71 1 0 0 0 70 72 2 0 0 0 72 73 1 0 0 0 72 74 1 0 0 0 74 75 1 0 0 0 74 76 2 0 0 0 76 77 1 0 0 0 77 78 1 0 0 0 M END > 231 > TZN3_24.1 > 6 > 0 > 0 > 0 > 0 > 16 > 0 > -2 > 590.671 > 5.106 > 854.156 > 167.536 > 175.405 > 511.215 > 0.000 > 1719.610 > 4.000 > 5.500 > 0.0151630 > 0.0128780 > 0.8126700 > 57.273 > 19.749 > 28.667 > 14.192 > 6.592 > -6.600 > -10.496 > -7.001 > 215.047 > -2.171 > 93.950 > -1.415 > 8.808 > 0.611 > 11 > 1.279 > 1 > 81.372 > 0.000 > 0.000 > 117.454 > 7 > 2 > 2 > 30 > 0 > 30 > 0 > 44 > 0.005707 $$$$ TZN3_26 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.6869 0.7698 -0.0131 C 0 0 0 0 0 0 0.5056 1.5321 0.1174 C 0 0 0 0 0 0 0.5978 3.0470 0.1228 C 0 0 0 0 0 0 1.2117 3.3388 -0.7387 H 0 0 0 0 0 0 1.1370 3.6375 1.4090 C 0 0 0 0 0 0 -0.3728 3.5113 -0.0839 H 0 0 0 0 0 0 -0.7148 0.8407 0.2274 C 0 0 0 0 0 0 -1.9256 1.4577 0.3817 O 0 0 0 0 0 0 -0.7655 -0.5553 0.1925 C 0 0 0 0 0 0 -1.7192 -1.0699 0.2730 H 0 0 0 0 0 0 0.4091 -1.2839 0.0781 C 0 0 0 0 0 0 0.3192 -2.6503 0.0788 O 0 0 0 0 0 0 1.6325 -0.6235 -0.0153 C 0 0 0 0 0 0 -1.8091 2.3872 0.6288 H 0 0 0 0 0 0 1.2407 -3.0051 0.0167 H 0 0 0 0 0 0 2.8805 -1.3892 -0.0760 C 0 0 0 0 0 0 4.1621 -0.6108 -0.0694 C 0 0 0 0 0 0 4.9534 -1.1908 -0.5538 H 0 0 0 0 0 0 4.4370 -0.4627 0.9819 H 0 0 0 0 0 0 3.9453 0.7352 -0.7550 C 0 0 1 0 0 0 3.7710 0.7651 -2.2695 C 0 0 0 0 0 0 4.8520 1.3242 -0.5597 H 0 0 0 0 0 0 2.8760 1.4515 -0.1075 O 0 0 0 0 0 0 2.8279 -2.6172 -0.0733 O 0 0 0 0 0 0 3.9041 -0.3677 -3.0868 C 0 0 0 0 0 0 4.1315 -1.3465 -2.6735 H 0 0 0 0 0 0 3.7467 -0.2719 -4.4734 C 0 0 0 0 0 0 3.8494 -1.1602 -5.0923 H 0 0 0 0 0 0 3.4612 0.9561 -5.0653 C 0 0 0 0 0 0 3.3399 1.0265 -6.1427 H 0 0 0 0 0 0 3.3352 2.0929 -4.2726 C 0 0 0 0 0 0 3.1147 3.0542 -4.7286 H 0 0 0 0 0 0 3.4929 1.9987 -2.8886 C 0 0 0 0 0 0 3.3921 2.9006 -2.2860 H 0 0 0 0 0 0 0.5709 3.2905 2.6480 C 0 0 0 0 0 0 -0.2535 2.5840 2.7042 H 0 0 0 0 0 0 1.0639 3.8322 3.8373 C 0 0 0 0 0 0 0.6217 3.5449 4.7877 H 0 0 0 0 0 0 2.1232 4.7356 3.8072 C 0 0 0 0 0 0 2.5085 5.1514 4.7340 H 0 0 0 0 0 0 2.6873 5.1059 2.5878 C 0 0 0 0 0 0 3.5100 5.8140 2.5817 H 0 0 0 0 0 0 2.1903 4.5633 1.4007 C 0 0 0 0 0 0 2.7378 4.9389 0.2041 O 0 0 0 0 0 0 3.4535 5.5734 0.3721 H 0 0 0 0 0 0 1 2 2 0 0 0 1 13 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 35 2 0 0 0 5 43 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 12 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 24 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 25 2 0 0 0 21 33 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 33 34 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 39 2 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 41 43 2 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 M END > 232 > TZN3_26.1 > 0 > 0 > 0 > 0 > 0 > 5 > 0 > -2 > 362.381 > 7.120 > 576.632 > 62.512 > 148.607 > 365.512 > 0.000 > 1066.587 > 2.000 > 4.000 > 0.0475330 > 0.0098100 > 0.8755160 > 36.811 > 12.290 > 18.197 > 10.370 > 3.540 > -4.413 > -6.073 > -5.289 > 386.061 > -1.030 > 176.837 > -2.491 > 9.027 > 0.512 > 7 > 0.488 > 3 > 93.972 > 0.000 > 0.000 > 91.255 > 5 > 0 > 1 > 22 > 0 > 22 > 2 > 27 > 0.045193 $$$$ TZN3_27 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.0218 0.4367 0.3841 C 0 0 0 0 0 0 1.1687 1.1916 1.1837 C 0 0 0 0 0 0 1.5639 2.0549 1.7109 H 0 0 0 0 0 0 -0.1826 0.8436 1.2724 C 0 0 0 0 0 0 -1.0208 1.5971 2.0496 O 0 0 0 0 0 0 -0.7080 -0.2605 0.5776 C 0 0 0 0 0 0 -2.1872 -0.5914 0.6294 C 0 0 0 0 0 0 -2.6322 -0.2165 1.5606 H 0 0 0 0 0 0 -2.3077 -1.6789 0.7088 H 0 0 0 0 0 0 -2.9810 -0.0327 -0.5349 C 0 0 0 0 0 0 0.1794 -1.0312 -0.1884 C 0 0 0 0 0 0 -0.2938 -2.1428 -0.8405 O 0 0 0 0 0 0 1.5328 -0.6842 -0.2765 C 0 0 0 0 0 0 -0.5064 2.2803 2.5109 H 0 0 0 0 0 0 0.4655 -2.5595 -1.3172 H 0 0 0 0 0 0 2.4723 -1.5127 -1.0393 C 0 0 0 0 0 0 3.9198 -1.1168 -0.9892 C 0 0 0 0 0 0 4.4423 -1.5006 -1.8702 H 0 0 0 0 0 0 4.3511 -1.5927 -0.1002 H 0 0 0 0 0 0 4.0195 0.4049 -0.8819 C 0 0 1 0 0 0 3.6172 1.2377 -2.0980 C 0 0 0 0 0 0 5.0785 0.6376 -0.7075 H 0 0 0 0 0 0 3.3258 0.8517 0.3055 O 0 0 0 0 0 0 2.0526 -2.5057 -1.6293 O 0 0 0 0 0 0 3.4188 0.6867 -3.3739 C 0 0 0 0 0 0 3.5325 -0.3776 -3.5609 H 0 0 0 0 0 0 3.0645 1.4968 -4.4577 C 0 0 0 0 0 0 2.9091 1.0518 -5.4374 H 0 0 0 0 0 0 2.9127 2.8703 -4.2885 C 0 0 0 0 0 0 2.6380 3.4966 -5.1328 H 0 0 0 0 0 0 3.1199 3.4383 -3.0355 C 0 0 0 0 0 0 3.0068 4.5102 -2.8986 H 0 0 0 0 0 0 3.4746 2.6305 -1.9529 C 0 0 0 0 0 0 3.6355 3.0981 -0.9832 H 0 0 0 0 0 0 -3.5337 -0.8569 -1.5236 C 0 0 0 0 0 0 -3.3933 -2.2126 -1.4191 O 0 0 0 0 0 0 -3.6822 -2.6243 -2.2488 H 0 0 0 0 0 0 -4.2372 -0.3188 -2.6042 C 0 0 0 0 0 0 -4.6657 -0.9581 -3.3699 H 0 0 0 0 0 0 -4.4073 1.0612 -2.7032 C 0 0 0 0 0 0 -4.9565 1.4834 -3.5404 H 0 0 0 0 0 0 -3.8805 1.8980 -1.7230 C 0 0 0 0 0 0 -4.0184 2.9736 -1.7939 H 0 0 0 0 0 0 -3.1742 1.3552 -0.6474 C 0 0 0 0 0 0 -2.7709 2.0260 0.1076 H 0 0 0 0 0 0 1 2 2 0 0 0 1 13 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 35 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 12 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 24 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 25 2 0 0 0 21 33 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 33 34 1 0 0 0 35 36 1 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 38 39 1 0 0 0 38 40 2 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 42 43 1 0 0 0 42 44 2 0 0 0 44 45 1 0 0 0 M END > 233 > TZN3_27.1 > 0 > 0 > 0 > 0 > 0 > 5 > 0 > -1 > 362.381 > 4.923 > 577.560 > 74.382 > 125.891 > 377.287 > 0.000 > 1062.177 > 2.000 > 4.000 > 0.0228140 > 0.0097940 > 0.8716970 > 36.747 > 12.160 > 17.728 > 10.298 > 3.682 > -4.429 > -6.073 > -5.407 > 633.981 > -0.842 > 302.286 > -2.031 > 8.838 > 0.532 > 7 > 0.474 > 3 > 100.000 > 0.000 > 0.000 > 86.053 > 5 > 0 > 1 > 22 > 0 > 22 > 2 > 27 > 0.125661 $$$$ TZN3_28 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 1.8936 0.4930 0.3602 C 0 0 0 0 0 0 1.0960 1.2894 1.2041 C 0 0 0 0 0 0 1.7110 2.4170 2.0144 C 0 0 0 0 0 0 1.7514 3.7657 1.3343 C 0 0 0 0 0 0 2.7261 2.1268 2.3195 H 0 0 0 0 0 0 1.1899 2.5144 2.9766 H 0 0 0 0 0 0 -0.2755 0.9695 1.3169 C 0 0 0 0 0 0 -1.1112 1.7420 2.0821 O 0 0 0 0 0 0 -0.8484 -0.1430 0.6726 C 0 0 0 0 0 0 -2.3297 -0.4554 0.7926 C 0 0 0 0 0 0 -2.7705 0.0455 1.6636 H 0 0 0 0 0 0 -2.4275 -1.5238 1.0219 H 0 0 0 0 0 0 -3.1486 -0.0733 -0.4255 C 0 0 0 0 0 0 -0.0107 -0.9506 -0.1010 C 0 0 0 0 0 0 -0.5414 -2.0662 -0.7018 O 0 0 0 0 0 0 1.3451 -0.6357 -0.2493 C 0 0 0 0 0 0 -0.8078 2.6784 2.0288 H 0 0 0 0 0 0 0.1906 -2.5250 -1.1835 H 0 0 0 0 0 0 2.2217 -1.5387 -1.0035 C 0 0 0 0 0 0 3.6829 -1.2144 -1.0320 C 0 0 0 0 0 0 4.1367 -1.6289 -1.9380 H 0 0 0 0 0 0 4.1334 -1.7026 -0.1596 H 0 0 0 0 0 0 3.8734 0.2960 -0.9552 C 0 0 1 0 0 0 3.5718 1.1217 -2.2019 C 0 0 0 0 0 0 4.9467 0.4420 -0.7683 H 0 0 0 0 0 0 3.2127 0.8417 0.2057 O 0 0 0 0 0 0 1.7383 -2.5362 -1.5358 O 0 0 0 0 0 0 2.9085 0.6194 -3.3324 C 0 0 0 0 0 0 2.5707 -0.4115 -3.3899 H 0 0 0 0 0 0 2.6638 1.4353 -4.4422 C 0 0 0 0 0 0 2.1482 1.0288 -5.3089 H 0 0 0 0 0 0 3.0803 2.7637 -4.4439 C 0 0 0 0 0 0 2.8871 3.3946 -5.3070 H 0 0 0 0 0 0 3.7498 3.2775 -3.3384 C 0 0 0 0 0 0 4.0811 4.3122 -3.3354 H 0 0 0 0 0 0 3.9975 2.4620 -2.2323 C 0 0 0 0 0 0 4.5341 2.8808 -1.3848 H 0 0 0 0 0 0 -3.9798 -0.9968 -1.0750 C 0 0 0 0 0 0 -4.0682 -2.2736 -0.5911 O 0 0 0 0 0 0 -4.6059 -2.8057 -1.1991 H 0 0 0 0 0 0 -4.7271 -0.6328 -2.1983 C 0 0 0 0 0 0 -5.3660 -1.3493 -2.7052 H 0 0 0 0 0 0 -4.6628 0.6740 -2.6797 C 0 0 0 0 0 0 -5.2419 0.9621 -3.5528 H 0 0 0 0 0 0 -3.8615 1.6135 -2.0357 C 0 0 0 0 0 0 -3.8182 2.6348 -2.4044 H 0 0 0 0 0 0 -3.1148 1.2446 -0.9147 C 0 0 0 0 0 0 -2.5008 1.9961 -0.4238 H 0 0 0 0 0 0 2.9579 4.2293 0.7887 C 0 0 0 0 0 0 3.8542 3.6164 0.8512 H 0 0 0 0 0 0 3.0332 5.4788 0.1687 C 0 0 0 0 0 0 3.9759 5.8183 -0.2517 H 0 0 0 0 0 0 1.9031 6.2893 0.0914 C 0 0 0 0 0 0 1.9627 7.2620 -0.3904 H 0 0 0 0 0 0 0.6971 5.8524 0.6371 C 0 0 0 0 0 0 -0.1744 6.4970 0.5700 H 0 0 0 0 0 0 0.6300 4.6011 1.2554 C 0 0 0 0 0 0 -0.5511 4.1808 1.8134 O 0 0 0 0 0 0 -1.1569 4.9467 1.8236 H 0 0 0 0 0 0 1 2 2 0 0 0 1 16 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 49 2 0 0 0 4 57 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 38 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 28 2 0 0 0 24 36 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 36 37 1 0 0 0 38 39 1 0 0 0 38 41 1 0 0 0 39 40 1 0 0 0 41 42 1 0 0 0 41 43 2 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 45 46 1 0 0 0 45 47 2 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 51 52 1 0 0 0 51 53 2 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 55 56 1 0 0 0 55 57 2 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 M END > 234 > TZN3_28.1 > 1 > 0 > 0 > 0 > 0 > 8 > 0 > -2 > 468.505 > 7.382 > 672.859 > 100.313 > 134.316 > 438.230 > 0.000 > 1312.004 > 3.000 > 4.750 > 0.0415310 > 0.0122270 > 0.8613860 > 45.401 > 15.090 > 22.979 > 12.541 > 4.768 > -5.196 > -8.181 > -5.865 > 527.445 > -1.125 > 247.775 > -1.683 > 8.723 > 0.396 > 9 > 0.792 > 3 > 100.000 > 0.000 > 0.000 > 97.671 > 6 > 0 > 1 > 28 > 0 > 28 > 2 > 35 > 0.061912 $$$$ TZN3_29 3D Structure written by MMmdl. 73 78 0 0 1 0 999 V2000 1.9150 0.5497 0.5343 C 0 0 0 0 0 0 1.0258 1.3890 1.2363 C 0 0 0 0 0 0 1.5285 2.6648 1.8865 C 0 0 0 0 0 0 1.3152 3.9125 1.0579 C 0 0 0 0 0 0 2.5951 2.5759 2.1323 H 0 0 0 0 0 0 1.0625 2.7805 2.8742 H 0 0 0 0 0 0 -0.3308 1.0042 1.3151 C 0 0 0 0 0 0 -1.2548 1.7674 1.9821 O 0 0 0 0 0 0 -0.8103 -0.1830 0.7275 C 0 0 0 0 0 0 -2.2907 -0.5278 0.7390 C 0 0 0 0 0 0 -2.8042 -0.0358 1.5747 H 0 0 0 0 0 0 -2.3959 -1.5970 0.9597 H 0 0 0 0 0 0 -3.0077 -0.1510 -0.5442 C 0 0 0 0 0 0 0.1103 -1.0133 0.0816 C 0 0 0 0 0 0 -0.3361 -2.1905 -0.4675 O 0 0 0 0 0 0 1.4603 -0.6541 -0.0014 C 0 0 0 0 0 0 -0.9589 2.7031 2.0407 H 0 0 0 0 0 0 0.4486 -2.6750 -0.8260 H 0 0 0 0 0 0 2.4169 -1.5686 -0.6351 C 0 0 0 0 0 0 3.8535 -1.1539 -0.6802 C 0 0 0 0 0 0 4.3256 -1.5624 -1.5799 H 0 0 0 0 0 0 4.3303 -1.6012 0.2005 H 0 0 0 0 0 0 3.9878 0.3634 -0.6304 C 0 0 1 0 0 0 3.7853 1.1373 -1.9270 C 0 0 0 0 0 0 5.0372 0.5346 -0.3511 H 0 0 0 0 0 0 3.2256 0.9446 0.4414 O 0 0 0 0 0 0 2.0165 -2.6512 -1.0609 O 0 0 0 0 0 0 2.8997 0.7411 -2.9403 C 0 0 0 0 0 0 2.3077 -0.1655 -2.8632 H 0 0 0 0 0 0 2.7460 1.5102 -4.0985 C 0 0 0 0 0 0 2.0532 1.1890 -4.8727 H 0 0 0 0 0 0 3.4750 2.6847 -4.2649 C 0 0 0 0 0 0 3.3523 3.2787 -5.1662 H 0 0 0 0 0 0 4.3610 3.0931 -3.2734 C 0 0 0 0 0 0 4.9335 4.0080 -3.3984 H 0 0 0 0 0 0 4.5133 2.3273 -2.1159 C 0 0 0 0 0 0 5.2083 2.6708 -1.3521 H 0 0 0 0 0 0 -3.6488 -1.1025 -1.3432 C 0 0 0 0 0 0 -3.6865 -2.4060 -0.9325 O 0 0 0 0 0 0 -4.0622 -2.9506 -1.6423 H 0 0 0 0 0 0 -4.2518 -0.7396 -2.5480 C 0 0 0 0 0 0 -4.7364 -1.4786 -3.1789 H 0 0 0 0 0 0 -4.2349 0.5939 -2.9644 C 0 0 0 0 0 0 -4.6919 0.8459 -3.9182 H 0 0 0 0 0 0 -3.6473 1.5832 -2.1674 C 0 0 0 0 0 0 -3.5688 3.0403 -2.5772 C 0 0 0 0 0 0 -4.6216 3.5272 -3.5474 C 0 0 0 0 0 0 -2.5634 3.2266 -2.9751 H 0 0 0 0 0 0 -3.6451 3.6673 -1.6775 H 0 0 0 0 0 0 -3.0339 1.1923 -0.9645 C 0 0 0 0 0 0 -2.5534 1.9510 -0.3492 H 0 0 0 0 0 0 2.3044 4.3287 0.1564 C 0 0 0 0 0 0 3.2218 3.7558 0.0558 H 0 0 0 0 0 0 2.1308 5.4779 -0.6181 C 0 0 0 0 0 0 2.9059 5.7810 -1.3168 H 0 0 0 0 0 0 0.9653 6.2327 -0.4979 C 0 0 0 0 0 0 0.8310 7.1257 -1.1030 H 0 0 0 0 0 0 -0.0309 5.8363 0.3928 C 0 0 0 0 0 0 -0.9398 6.4258 0.4662 H 0 0 0 0 0 0 0.1501 4.6829 1.1578 C 0 0 0 0 0 0 -0.8336 4.2711 2.0206 O 0 0 0 0 0 0 -1.4444 5.0213 2.1537 H 0 0 0 0 0 0 -5.9230 3.7925 -3.0906 C 0 0 0 0 0 0 -6.1741 3.6534 -2.0412 H 0 0 0 0 0 0 -6.9110 4.2322 -3.9739 C 0 0 0 0 0 0 -7.9142 4.4344 -3.6078 H 0 0 0 0 0 0 -6.6122 4.4103 -5.3236 C 0 0 0 0 0 0 -7.3833 4.7522 -6.0090 H 0 0 0 0 0 0 -5.3261 4.1480 -5.7950 C 0 0 0 0 0 0 -5.1121 4.2899 -6.8499 H 0 0 0 0 0 0 -4.3415 3.7080 -4.9085 C 0 0 0 0 0 0 -3.0802 3.4388 -5.3641 O 0 0 0 0 0 0 -3.0484 3.6059 -6.3202 H 0 0 0 0 0 0 1 2 2 0 0 0 1 16 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 52 2 0 0 0 4 60 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 38 2 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 28 2 0 0 0 24 36 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 36 37 1 0 0 0 38 39 1 0 0 0 38 41 1 0 0 0 39 40 1 0 0 0 41 42 1 0 0 0 41 43 2 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 45 46 1 0 0 0 45 50 2 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 49 1 0 0 0 47 63 2 0 0 0 47 71 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 54 55 1 0 0 0 54 56 2 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 58 59 1 0 0 0 58 60 2 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 65 66 1 0 0 0 65 67 2 0 0 0 67 68 1 0 0 0 67 69 1 0 0 0 69 70 1 0 0 0 69 71 2 0 0 0 71 72 1 0 0 0 72 73 1 0 0 0 M END > 235 > TZN3_29.1 > 3 > 0 > 0 > 0 > 0 > 11 > 0 > -2 > 574.629 > 8.234 > 796.624 > 121.483 > 173.668 > 501.474 > 0.000 > 1610.016 > 4.000 > 5.500 > 0.0421140 > 0.0138080 > 0.8339340 > 56.005 > 18.634 > 28.785 > 15.078 > 5.919 > -6.417 > -10.279 > -6.611 > 223.362 > -1.764 > 97.883 > -1.898 > 8.523 > 0.369 > 11 > 1.213 > 1 > 77.726 > 0.000 > 0.000 > 117.614 > 7 > 2 > 2 > 34 > 0 > 34 > 2 > 43 > 0.002788 $$$$ TZN3_30 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 1.8531 0.5430 0.4820 C 0 0 0 0 0 0 0.9521 1.3817 1.1652 C 0 0 0 0 0 0 1.4505 2.6856 1.7595 C 0 0 0 0 0 0 1.4895 3.8759 0.8234 C 0 0 0 0 0 0 2.4561 2.5126 2.1675 H 0 0 0 0 0 0 0.8524 2.9548 2.6388 H 0 0 0 0 0 0 -0.3989 0.9798 1.2508 C 0 0 0 0 0 0 -1.3461 1.7769 1.8422 O 0 0 0 0 0 0 -0.8486 -0.2461 0.7188 C 0 0 0 0 0 0 -2.3093 -0.6575 0.8007 C 0 0 0 0 0 0 -2.8280 -0.1121 1.5992 H 0 0 0 0 0 0 -2.3471 -1.7033 1.1300 H 0 0 0 0 0 0 -3.0868 -0.4536 -0.4851 C 0 0 0 0 0 0 0.0869 -1.0719 0.0832 C 0 0 0 0 0 0 -0.3300 -2.2815 -0.4167 O 0 0 0 0 0 0 1.4230 -0.6770 -0.0344 C 0 0 0 0 0 0 -1.0174 2.6828 1.9492 H 0 0 0 0 0 0 0.4545 -2.7278 -0.8210 H 0 0 0 0 0 0 2.4011 -1.5634 -0.6759 C 0 0 0 0 0 0 3.8306 -1.1119 -0.6987 C 0 0 0 0 0 0 4.3469 -1.5553 -1.5559 H 0 0 0 0 0 0 4.2955 -1.4895 0.2200 H 0 0 0 0 0 0 3.8892 0.4120 -0.7344 C 0 0 1 0 0 0 3.5218 1.1285 -2.0290 C 0 0 0 0 0 0 4.9403 0.6746 -0.5504 H 0 0 0 0 0 0 3.1567 0.9628 0.3779 O 0 0 0 0 0 0 2.0247 -2.6463 -1.1208 O 0 0 0 0 0 0 3.1136 0.4659 -3.1963 C 0 0 0 0 0 0 3.0304 -0.6167 -3.2406 H 0 0 0 0 0 0 2.8000 1.1856 -4.3541 C 0 0 0 0 0 0 2.4830 0.6570 -5.2496 H 0 0 0 0 0 0 2.8951 2.5752 -4.3669 C 0 0 0 0 0 0 2.6508 3.1301 -5.2684 H 0 0 0 0 0 0 3.3064 3.2496 -3.2219 C 0 0 0 0 0 0 3.3823 4.3334 -3.2238 H 0 0 0 0 0 0 3.6196 2.5324 -2.0659 C 0 0 0 0 0 0 3.9360 3.0803 -1.1800 H 0 0 0 0 0 0 -3.7505 -1.5094 -1.1251 C 0 0 0 0 0 0 -3.7215 -2.7570 -0.5642 O 0 0 0 0 0 0 -4.1328 -3.3874 -1.1766 H 0 0 0 0 0 0 -4.4516 -1.3067 -2.3168 C 0 0 0 0 0 0 -4.9611 -2.1252 -2.8158 H 0 0 0 0 0 0 -4.5105 -0.0321 -2.8787 C 0 0 0 0 0 0 -5.0546 0.1304 -3.8050 H 0 0 0 0 0 0 -3.8797 1.0359 -2.2461 C 0 0 0 0 0 0 -3.9339 2.0322 -2.6765 H 0 0 0 0 0 0 -3.1784 0.8275 -1.0567 C 0 0 0 0 0 0 -2.7001 1.6768 -0.5754 H 0 0 0 0 0 0 2.4258 4.8927 1.0703 C 0 0 0 0 0 0 3.1267 4.8094 1.8977 H 0 0 0 0 0 0 2.4728 6.0254 0.2607 C 0 0 0 0 0 0 3.4124 6.9703 0.5524 O 0 0 0 0 0 0 3.2827 7.7378 -0.0297 H 0 0 0 0 0 0 1.5910 6.1819 -0.8018 C 0 0 0 0 0 0 1.6205 7.0604 -1.4385 H 0 0 0 0 0 0 0.6505 5.1846 -1.0534 C 0 0 0 0 0 0 -0.0445 5.2899 -1.8828 H 0 0 0 0 0 0 0.5953 4.0432 -0.2457 C 0 0 0 0 0 0 -0.1515 3.2890 -0.4800 H 0 0 0 0 0 0 1 2 2 0 0 0 1 16 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 49 2 0 0 0 4 58 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 38 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 28 2 0 0 0 24 36 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 36 37 1 0 0 0 38 39 1 0 0 0 38 41 1 0 0 0 39 40 1 0 0 0 41 42 1 0 0 0 41 43 2 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 45 46 1 0 0 0 45 47 2 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 51 52 1 0 0 0 51 54 2 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 56 57 1 0 0 0 56 58 2 0 0 0 58 59 1 0 0 0 M END > 236 > TZN3_30.1 > 1 > 0 > 0 > 0 > 0 > 8 > 0 > -2 > 468.505 > 5.410 > 676.347 > 103.659 > 172.806 > 399.882 > 0.000 > 1326.003 > 3.000 > 4.750 > 0.0220720 > 0.0121640 > 0.8630280 > 45.595 > 15.213 > 22.922 > 12.550 > 4.545 > -5.256 > -8.181 > -5.655 > 227.607 > -1.465 > 99.895 > -2.528 > 8.842 > 0.553 > 9 > 0.830 > 3 > 95.746 > 0.000 > 0.000 > 108.244 > 6 > 0 > 1 > 28 > 0 > 28 > 2 > 35 > 0.007719 $$$$ TZN3_31 3D Structure written by MMmdl. 73 78 0 0 1 0 999 V2000 1.8505 0.4678 0.5826 C 0 0 0 0 0 0 0.8334 1.2279 1.1868 C 0 0 0 0 0 0 1.1006 2.6329 1.6957 C 0 0 0 0 0 0 1.4957 3.7101 0.6910 C 0 0 0 0 0 0 1.8802 2.5340 2.4642 H 0 0 0 0 0 0 0.2370 3.0332 2.2390 H 0 0 0 0 0 0 -0.4488 0.6449 1.2961 C 0 0 0 0 0 0 -1.4583 1.3225 1.9310 O 0 0 0 0 0 0 -0.7590 -0.6167 0.7556 C 0 0 0 0 0 0 -2.1892 -1.1239 0.7108 C 0 0 0 0 0 0 -2.7496 -0.7604 1.5823 H 0 0 0 0 0 0 -2.2064 -2.2137 0.8348 H 0 0 0 0 0 0 -2.9247 -0.7095 -0.5510 C 0 0 0 0 0 0 0.2900 -1.3629 0.2122 C 0 0 0 0 0 0 0.0379 -2.6380 -0.2301 O 0 0 0 0 0 0 1.5823 -0.8295 0.1428 C 0 0 0 0 0 0 -1.1328 1.5774 2.8121 H 0 0 0 0 0 0 0.8884 -3.0190 -0.5609 H 0 0 0 0 0 0 2.6823 -1.6516 -0.3757 C 0 0 0 0 0 0 4.0546 -1.0517 -0.3535 C 0 0 0 0 0 0 4.6696 -1.5042 -1.1380 H 0 0 0 0 0 0 4.4932 -1.2984 0.6208 H 0 0 0 0 0 0 3.9552 0.4607 -0.5255 C 0 0 1 0 0 0 3.6217 1.0085 -1.9095 C 0 0 0 0 0 0 4.9595 0.8459 -0.2998 H 0 0 0 0 0 0 3.0957 1.0343 0.4800 O 0 0 0 0 0 0 2.4467 -2.7952 -0.7625 O 0 0 0 0 0 0 3.2424 0.2087 -2.9983 C 0 0 0 0 0 0 3.1556 -0.8712 -2.9153 H 0 0 0 0 0 0 2.9721 0.7793 -4.2465 C 0 0 0 0 0 0 2.6790 0.1447 -5.0797 H 0 0 0 0 0 0 3.0824 2.1549 -4.4297 C 0 0 0 0 0 0 2.8710 2.5942 -5.4009 H 0 0 0 0 0 0 3.4612 2.9640 -3.3642 C 0 0 0 0 0 0 3.5518 4.0381 -3.5011 H 0 0 0 0 0 0 3.7288 2.3948 -2.1178 C 0 0 0 0 0 0 4.0320 3.0439 -1.2987 H 0 0 0 0 0 0 -3.1234 -1.5899 -1.6225 C 0 0 0 0 0 0 -2.7099 -2.8867 -1.5057 O 0 0 0 0 0 0 -2.7699 -3.3195 -2.3717 H 0 0 0 0 0 0 -3.7462 -1.1696 -2.8005 C 0 0 0 0 0 0 -3.8979 -1.8524 -3.6308 H 0 0 0 0 0 0 -4.1880 0.1468 -2.9192 C 0 0 0 0 0 0 -4.6671 0.4813 -3.8350 H 0 0 0 0 0 0 -4.0185 1.0338 -1.8600 C 0 0 0 0 0 0 -4.3658 2.0595 -1.9502 H 0 0 0 0 0 0 -3.3939 0.6087 -0.6858 C 0 0 0 0 0 0 -3.2654 1.3219 0.1250 H 0 0 0 0 0 0 2.6255 4.4918 1.0213 C 0 0 0 0 0 0 3.2044 4.2737 1.9167 H 0 0 0 0 0 0 3.0138 5.5692 0.2328 C 0 0 0 0 0 0 4.0993 6.2936 0.6298 O 0 0 0 0 0 0 4.1898 7.0724 0.0552 H 0 0 0 0 0 0 2.3058 5.8926 -0.9113 C 0 0 0 0 0 0 2.5972 6.7261 -1.5425 H 0 0 0 0 0 0 1.1866 5.1325 -1.2583 C 0 0 0 0 0 0 0.6513 5.4210 -2.1604 H 0 0 0 0 0 0 0.7470 4.0473 -0.4678 C 0 0 0 0 0 0 -0.5061 3.2733 -0.8446 C 0 0 0 0 0 0 -1.3283 3.7776 -2.0117 C 0 0 0 0 0 0 -1.1670 3.2499 0.0307 H 0 0 0 0 0 0 -0.2313 2.2361 -1.0598 H 0 0 0 0 0 0 -1.1250 3.3508 -3.3321 C 0 0 0 0 0 0 -0.1412 2.4756 -3.6957 O 0 0 0 0 0 0 0.5268 2.4095 -2.9930 H 0 0 0 0 0 0 -1.9352 3.8136 -4.3695 C 0 0 0 0 0 0 -1.7670 3.4631 -5.3843 H 0 0 0 0 0 0 -2.9507 4.7299 -4.1077 C 0 0 0 0 0 0 -3.5772 5.0936 -4.9177 H 0 0 0 0 0 0 -3.1550 5.1825 -2.8068 C 0 0 0 0 0 0 -3.9431 5.9009 -2.5990 H 0 0 0 0 0 0 -2.3508 4.7120 -1.7668 C 0 0 0 0 0 0 -2.5307 5.0777 -0.7574 H 0 0 0 0 0 0 1 2 2 0 0 0 1 16 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 49 2 0 0 0 4 58 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 38 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 28 2 0 0 0 24 36 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 36 37 1 0 0 0 38 39 1 0 0 0 38 41 1 0 0 0 39 40 1 0 0 0 41 42 1 0 0 0 41 43 2 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 45 46 1 0 0 0 45 47 2 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 51 52 1 0 0 0 51 54 2 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 56 57 1 0 0 0 56 58 2 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 59 62 1 0 0 0 60 63 2 0 0 0 60 72 1 0 0 0 63 64 1 0 0 0 63 66 1 0 0 0 64 65 1 0 0 0 66 67 1 0 0 0 66 68 2 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 70 71 1 0 0 0 70 72 2 0 0 0 72 73 1 0 0 0 M END > 237 > TZN3_31.1 > 1 > 0 > 0 > 0 > 0 > 11 > 0 > -2 > 574.629 > 4.903 > 703.397 > 100.497 > 168.436 > 434.464 > 0.000 > 1507.995 > 4.000 > 5.500 > 0.0159440 > 0.0156380 > 0.9041310 > 51.282 > 17.165 > 26.880 > 14.362 > 5.292 > -4.833 > -10.279 > -5.155 > 250.392 > -1.473 > 110.747 > -2.037 > 8.798 > 0.721 > 11 > 0.996 > 1 > 74.945 > 0.000 > 0.000 > 119.946 > 7 > 2 > 1 > 34 > 0 > 34 > 2 > 43 > 0.077521 $$$$ TZN6_1 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.1388 1.6494 1.0666 C 0 0 0 0 0 0 -1.4244 2.6656 1.3311 H 0 0 0 0 0 0 -0.3651 1.4113 -0.0825 C 0 0 0 0 0 0 0.0378 2.5799 -0.9534 C 0 0 0 0 0 0 1.3649 3.2046 -0.5770 C 0 0 0 0 0 0 -0.7574 3.3374 -0.9346 H 0 0 0 0 0 0 0.0531 2.2737 -2.0079 H 0 0 0 0 0 0 -0.0144 0.0865 -0.3756 C 0 0 0 0 0 0 0.7591 -0.2512 -1.4514 O 0 0 0 0 0 0 -0.4490 -0.9702 0.4248 C 0 0 0 0 0 0 -0.1753 -1.9900 0.1695 H 0 0 0 0 0 0 -1.2239 -0.7163 1.5544 C 0 0 0 0 0 0 -1.5595 -1.5385 2.1804 H 0 0 0 0 0 0 -1.5635 0.5948 1.8788 C 0 0 0 0 0 0 -2.1647 0.7985 2.7607 H 0 0 0 0 0 0 1.3356 0.5146 -1.6760 H 0 0 0 0 0 0 2.5681 2.6906 -1.0799 C 0 0 0 0 0 0 3.8080 3.2728 -0.7583 C 0 0 0 0 0 0 3.4388 1.2730 -2.0376 H 0 0 0 0 0 0 3.8475 4.3167 0.1710 C 0 0 0 0 0 0 5.4375 4.1472 1.8279 C 0 0 0 0 0 0 4.7563 4.3997 2.6469 H 0 0 0 0 0 0 6.4362 4.5036 2.0967 H 0 0 0 0 0 0 2.6576 4.8933 0.6617 C 0 0 0 0 0 0 2.7060 6.0952 1.5692 C 0 0 0 0 0 0 3.6892 6.5753 1.5782 H 0 0 0 0 0 0 2.4585 5.8012 2.5940 H 0 0 0 0 0 0 1.9994 6.8597 1.2289 H 0 0 0 0 0 0 1.4301 4.3096 0.2906 C 0 0 0 0 0 0 2.5003 1.5718 -1.8898 O 0 0 0 0 0 0 5.0099 2.7284 -1.4385 C 0 0 0 0 0 0 6.1751 3.6154 -1.8096 C 0 0 0 0 0 0 6.2715 3.5721 -2.9026 H 0 0 0 0 0 0 7.4571 3.1244 -1.1464 C 0 0 0 0 0 0 8.6319 4.0085 -1.4798 C 0 0 0 0 0 0 7.6731 2.0935 -1.4561 H 0 0 0 0 0 0 7.3385 3.0765 -0.0577 H 0 0 0 0 0 0 5.9739 4.6663 -1.5855 H 0 0 0 0 0 0 5.0555 4.7989 0.6116 O 0 0 0 0 0 0 0.2387 4.7931 0.7697 O 0 0 0 0 0 0 0.3988 5.4572 1.4575 H 0 0 0 0 0 0 5.4872 3.0602 1.6998 H 0 0 0 0 0 0 9.4747 3.6953 -2.5547 C 0 0 0 0 0 0 9.2960 2.8043 -3.1524 H 0 0 0 0 0 0 10.5549 4.5221 -2.8705 C 0 0 0 0 0 0 11.2051 4.2702 -3.7039 H 0 0 0 0 0 0 10.7990 5.6705 -2.1189 C 0 0 0 0 0 0 11.6398 6.3131 -2.3656 H 0 0 0 0 0 0 9.9624 5.9950 -1.0522 C 0 0 0 0 0 0 10.1507 6.8919 -0.4681 H 0 0 0 0 0 0 8.8814 5.1697 -0.7349 C 0 0 0 0 0 0 8.2349 5.4389 0.0970 H 0 0 0 0 0 0 4.9573 1.5461 -1.7871 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 14 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 5 17 2 0 0 0 5 29 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 20 2 0 0 0 18 31 1 0 0 0 19 30 1 0 0 0 20 24 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 39 1 0 0 0 21 42 1 0 0 0 24 25 1 0 0 0 24 29 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 29 40 1 0 0 0 31 32 1 0 0 0 31 53 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 35 43 2 0 0 0 35 51 1 0 0 0 40 41 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 45 46 1 0 0 0 45 47 2 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 51 52 1 0 0 0 M END > 238 > TZN6_1.1 > 0 > 0 > 0 > 0 > 0 > 10 > 0 > -1 > 392.451 > 8.578 > 668.919 > 212.842 > 93.763 > 362.314 > 0.000 > 1223.314 > 2.000 > 4.000 > 0.0601450 > 0.0084570 > 0.8269590 > 39.842 > 13.251 > 18.866 > 9.094 > 4.879 > -5.213 > -6.572 > -6.060 > 1278.633 > -0.953 > 645.252 > -1.011 > 8.715 > 0.882 > 8 > 0.672 > 3 > 100.000 > 0.000 > 0.000 > 76.852 > 5 > 0 > 1 > 18 > 0 > 18 > 0 > 29 > 0.234269 $$$$ TZN6_2 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 1.2238 0.6216 -0.6068 C 0 0 0 0 0 0 2.1417 1.1692 -0.8141 H 0 0 0 0 0 0 0.0261 1.3374 -0.4879 C 0 0 0 0 0 0 0.0659 2.4153 -0.6088 H 0 0 0 0 0 0 -1.1683 0.6689 -0.2228 C 0 0 0 0 0 0 -2.3947 1.2603 -0.0861 O 0 0 0 0 0 0 -2.4575 2.6738 -0.2233 C 0 0 0 0 0 0 -3.4998 2.9770 -0.0852 H 0 0 0 0 0 0 -2.1502 2.9873 -1.2265 H 0 0 0 0 0 0 -1.8611 3.1724 0.5479 H 0 0 0 0 0 0 -1.1320 -0.7253 -0.0810 C 0 0 0 0 0 0 0.0431 -1.4614 -0.1939 C 0 0 0 0 0 0 1.2474 -0.7752 -0.4624 C 0 0 0 0 0 0 0.0163 -2.8550 -0.0416 C 0 0 0 0 0 0 1.2297 -3.5772 -0.1620 C 0 0 0 0 0 0 2.4244 -2.8936 -0.4288 C 0 0 0 0 0 0 3.3634 -3.4361 -0.5237 H 0 0 0 0 0 0 2.4341 -1.5067 -0.5776 C 0 0 0 0 0 0 3.3772 -1.0051 -0.7841 H 0 0 0 0 0 0 -1.1843 -3.5419 0.2264 C 0 0 0 0 0 0 -1.1610 -4.9377 0.3708 C 0 0 0 0 0 0 -2.3051 -5.6383 0.6310 O 0 0 0 0 0 0 -2.1138 -6.5877 0.7006 H 0 0 0 0 0 0 0.0348 -5.6466 0.2519 C 0 0 0 0 0 0 0.0629 -6.7274 0.3620 H 0 0 0 0 0 0 1.2223 -4.9689 -0.0130 C 0 0 0 0 0 0 2.1443 -5.5408 -0.1021 H 0 0 0 0 0 0 -2.4433 -2.7797 0.3500 C 0 0 0 0 0 0 -3.5344 -3.2886 0.5812 O 0 0 0 0 0 0 -2.3447 -1.3968 0.1874 O 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 13 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 11 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M END > 239 > TZN6_2.1 > 0 > 0 > 0 > 0 > 0 > 2 > 1 > 0 > 266.253 > 7.213 > 454.556 > 92.262 > 100.448 > 261.846 > 0.000 > 775.873 > 0.000 > 3.000 > 0.0670630 > 0.0000000 > 0.8983350 > 26.113 > 8.123 > 10.943 > 5.791 > 2.507 > -2.935 > -4.295 > -4.426 > 1104.962 > -0.387 > 551.066 > -2.256 > 8.331 > 1.161 > 2 > -0.017 > 3 > 96.097 > 0.000 > 0.000 > 65.410 > 4 > 0 > 0 > 16 > 0 > 16 > 0 > 20 > 1.715216 $$$$ TZN6_4 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.8361 0.7883 -0.4055 C 0 0 0 0 0 0 3.0602 1.3797 -0.5895 O 0 0 0 0 0 0 3.6979 1.6096 0.6727 C 0 0 0 0 0 0 3.0198 2.0506 1.4105 H 0 0 0 0 0 0 4.5254 2.3056 0.5069 H 0 0 0 0 0 0 4.1126 0.6789 1.0724 H 0 0 0 0 0 0 0.6870 1.6052 -0.4380 C 0 0 0 0 0 0 0.7905 3.0828 -0.7869 C 0 0 0 0 0 0 1.1674 4.0016 0.3568 C 0 0 0 0 0 0 -0.1550 3.4459 -1.2108 H 0 0 0 0 0 0 1.4957 3.1784 -1.6221 H 0 0 0 0 0 0 -0.5644 1.0143 -0.1699 C 0 0 0 0 0 0 -1.6649 1.8327 -0.2160 O 0 0 0 0 0 0 -2.4748 1.2990 -0.2307 H 0 0 0 0 0 0 -0.6914 -0.3513 0.1388 C 0 0 0 0 0 0 -2.0249 -0.9668 0.4680 C 0 0 0 0 0 0 -2.5742 -0.3362 1.1753 H 0 0 0 0 0 0 -1.9300 -1.9464 0.9462 H 0 0 0 0 0 0 -2.6162 -1.0871 -0.4452 H 0 0 0 0 0 0 0.4651 -1.1432 0.0857 C 0 0 0 0 0 0 0.3335 -2.4891 0.3473 O 0 0 0 0 0 0 1.2445 -2.8691 0.4241 H 0 0 0 0 0 0 1.7231 -0.5943 -0.2285 C 0 0 0 0 0 0 2.8592 -1.5410 -0.3963 C 0 0 0 0 0 0 3.9939 -1.2124 -1.3450 C 0 0 0 0 0 0 4.6655 -2.4825 -1.8707 C 0 0 0 0 0 0 5.7654 -2.1582 -2.8514 C 0 0 0 0 0 0 3.9234 -3.1346 -2.3494 H 0 0 0 0 0 0 5.0813 -3.0691 -1.0411 H 0 0 0 0 0 0 4.7325 -0.6047 -0.8134 H 0 0 0 0 0 0 3.6029 -0.6363 -2.1915 H 0 0 0 0 0 0 0.3667 4.0630 1.5094 C 0 0 0 0 0 0 -0.5255 3.4465 1.5919 H 0 0 0 0 0 0 0.6936 4.9160 2.5663 C 0 0 0 0 0 0 0.0639 4.9460 3.4516 H 0 0 0 0 0 0 1.8207 5.7300 2.4843 C 0 0 0 0 0 0 2.0721 6.3946 3.3067 H 0 0 0 0 0 0 2.6210 5.6951 1.3436 C 0 0 0 0 0 0 3.4936 6.3390 1.2932 H 0 0 0 0 0 0 2.2894 4.8407 0.2891 C 0 0 0 0 0 0 3.0731 4.8154 -0.8318 O 0 0 0 0 0 0 3.8026 5.4470 -0.7256 H 0 0 0 0 0 0 7.0638 -1.8850 -2.3988 C 0 0 0 0 0 0 7.2942 -1.9244 -1.3367 H 0 0 0 0 0 0 8.0751 -1.5574 -3.3046 C 0 0 0 0 0 0 9.0790 -1.3485 -2.9450 H 0 0 0 0 0 0 7.7973 -1.4962 -4.6692 C 0 0 0 0 0 0 8.5843 -1.2406 -5.3737 H 0 0 0 0 0 0 6.5083 -1.7614 -5.1289 C 0 0 0 0 0 0 6.2894 -1.7112 -6.1920 H 0 0 0 0 0 0 5.4960 -2.0897 -4.2250 C 0 0 0 0 0 0 4.4950 -2.2904 -4.5997 H 0 0 0 0 0 0 2.7849 -2.6092 0.2139 O 0 0 0 0 0 0 1 2 1 0 0 0 1 7 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 32 2 0 0 0 9 40 1 0 0 0 12 13 1 0 0 0 12 15 2 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 1 0 0 0 20 23 2 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 53 2 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 43 2 0 0 0 27 51 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 38 40 2 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 45 46 1 0 0 0 45 47 2 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 51 52 1 0 0 0 M END > 240 > TZN6_4.1 > 0 > 0 > 0 > 0 > 0 > 10 > 0 > -2 > 392.451 > 3.150 > 682.236 > 199.317 > 119.766 > 363.153 > 0.000 > 1233.916 > 2.000 > 4.000 > 0.0080420 > 0.0082920 > 0.8154940 > 40.274 > 13.548 > 18.390 > 9.309 > 4.762 > -5.449 > -6.572 > -6.249 > 724.701 > -1.240 > 349.300 > -1.487 > 9.032 > 0.584 > 8 > 0.695 > 3 > 100.000 > 0.000 > 0.000 > 84.276 > 5 > 0 > 1 > 18 > 0 > 18 > 0 > 29 > 0.045454 $$$$ TZN23_1 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.4426 0.2585 0.0737 C 0 0 0 0 0 0 2.8386 0.5903 0.4677 C 0 0 0 0 0 0 3.1182 1.5381 1.5697 C 0 0 0 0 0 0 2.2932 1.9119 2.1616 H 0 0 0 0 0 0 4.3853 1.8911 1.8189 C 0 0 0 0 0 0 5.1904 1.5056 1.1958 H 0 0 0 0 0 0 4.8036 2.8036 2.8920 C 0 0 0 0 0 0 0.3539 1.1280 0.2086 C 0 0 0 0 0 0 0.5472 2.4059 0.6730 O 0 0 0 0 0 0 -0.9381 0.7121 -0.1705 C 0 0 0 0 0 0 -1.1449 -0.5618 -0.6956 C 0 0 0 0 0 0 -2.4145 -0.9432 -1.0521 O 0 0 0 0 0 0 -2.3622 -1.8666 -1.4136 H 0 0 0 0 0 0 -0.0567 -1.4254 -0.8664 C 0 0 0 0 0 0 1.2268 -1.0148 -0.5007 C 0 0 0 0 0 0 2.2713 -1.8815 -0.7271 O 0 0 0 0 0 0 3.1141 -1.3772 -0.5822 H 0 0 0 0 0 0 -0.3319 2.8679 0.6802 H 0 0 0 0 0 0 -0.2756 -2.7602 -1.4414 C 0 0 0 0 0 0 0.5852 -3.4343 -1.5785 H 0 0 0 0 0 0 -1.4194 -3.0885 -1.7530 O 0 0 0 0 0 0 -2.0746 1.6343 -0.0245 C 0 0 0 0 0 0 -3.0824 1.2941 -0.3123 H 0 0 0 0 0 0 -1.8675 2.7648 0.4136 O 0 0 0 0 0 0 3.7346 -0.0352 -0.1012 O 0 0 0 0 0 0 4.1450 2.8725 4.1271 C 0 0 0 0 0 0 3.2739 2.2555 4.3315 H 0 0 0 0 0 0 4.6069 3.7260 5.1344 C 0 0 0 0 0 0 4.0868 3.7701 6.0878 H 0 0 0 0 0 0 5.7385 4.5118 4.9236 C 0 0 0 0 0 0 6.0983 5.1715 5.7089 H 0 0 0 0 0 0 6.4114 4.4436 3.7062 C 0 0 0 0 0 0 7.2979 5.0507 3.5406 H 0 0 0 0 0 0 5.9491 3.5913 2.6985 C 0 0 0 0 0 0 6.4934 3.5526 1.7572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 8 2 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 25 2 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 26 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 2 0 0 0 34 35 1 0 0 0 M END > 241 > TZN23_1.1 > 0 > 0 > 0 > 0 > 0 > 9 > 1 > -2 > 312.278 > 2.807 > 558.845 > 46.692 > 258.695 > 253.457 > 0.000 > 951.436 > 0.000 > 5.250 > 0.0082840 > 0.0000000 > 0.8371310 > 28.564 > 10.600 > 12.609 > 7.733 > 1.452 > -2.593 > -3.989 > -5.376 > 34.889 > -2.440 > 13.157 > -4.530 > 9.566 > 1.074 > 3 > -0.406 > 2 > 63.058 > 0.000 > 0.000 > 143.074 > 6 > 0 > 0 > 12 > 0 > 12 > 0 > 23 > 0.023497 $$$$ TZN23_2 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.4522 0.2365 -0.0056 C 0 0 0 0 0 0 2.8464 0.5409 0.4145 C 0 0 0 0 0 0 3.1100 1.4794 1.5292 C 0 0 0 0 0 0 2.2728 1.8363 2.1154 H 0 0 0 0 0 0 4.3686 1.8536 1.7886 C 0 0 0 0 0 0 5.1869 1.4902 1.1698 H 0 0 0 0 0 0 4.7518 2.7749 2.8666 C 0 0 0 0 0 0 0.3949 1.1500 0.0740 C 0 0 0 0 0 0 0.6600 2.4341 0.4714 O 0 0 0 0 0 0 -0.9120 0.7758 -0.2936 C 0 0 0 0 0 0 -1.1209 -0.5156 -0.8175 C 0 0 0 0 0 0 -2.3977 -0.8238 -1.2152 O 0 0 0 0 0 0 -2.4178 -1.6906 -1.6489 H 0 0 0 0 0 0 -0.0747 -1.4446 -0.9477 C 0 0 0 0 0 0 1.2095 -1.0412 -0.5519 C 0 0 0 0 0 0 2.2432 -1.9350 -0.7333 O 0 0 0 0 0 0 3.0900 -1.4396 -0.5989 H 0 0 0 0 0 0 -0.0619 3.0236 0.1984 H 0 0 0 0 0 0 -0.3086 -2.8180 -1.5169 C 0 0 0 0 0 0 0.5629 -3.4729 -1.4261 H 0 0 0 0 0 0 -1.1262 -3.3147 -0.9835 H 0 0 0 0 0 0 -0.5601 -2.7439 -2.5799 H 0 0 0 0 0 0 -2.0655 1.7396 -0.1784 C 0 0 0 0 0 0 -3.0346 1.2317 -0.1550 H 0 0 0 0 0 0 -2.0034 2.3072 0.7564 H 0 0 0 0 0 0 -2.0577 2.4335 -1.0247 H 0 0 0 0 0 0 3.7484 -0.0926 -0.1354 O 0 0 0 0 0 0 4.1111 2.7861 4.1130 C 0 0 0 0 0 0 3.2855 2.1106 4.3219 H 0 0 0 0 0 0 4.5322 3.6572 5.1226 C 0 0 0 0 0 0 4.0255 3.6563 6.0841 H 0 0 0 0 0 0 5.6049 4.5188 4.9019 C 0 0 0 0 0 0 5.9333 5.1933 5.6885 H 0 0 0 0 0 0 6.2609 4.5076 3.6731 C 0 0 0 0 0 0 7.1020 5.1742 3.5002 H 0 0 0 0 0 0 5.8403 3.6365 2.6634 C 0 0 0 0 0 0 6.3692 3.6425 1.7126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 8 2 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 27 2 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 28 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 36 37 1 0 0 0 M END > 242 > TZN23_2.1 > 0 > 0 > 0 > 0 > 0 > 7 > 1 > -2 > 284.311 > 3.682 > 555.613 > 174.926 > 129.567 > 251.119 > 0.000 > 941.356 > 1.000 > 2.250 > 0.0144030 > 0.0040500 > 0.8360430 > 29.423 > 9.796 > 12.244 > 5.782 > 3.566 > -4.432 > -4.774 > -5.383 > 585.077 > -1.094 > 277.163 > -2.351 > 8.900 > 0.818 > 5 > 0.442 > 3 > 100.000 > 0.000 > 0.000 > 77.919 > 4 > 0 > 0 > 12 > 0 > 12 > 0 > 21 > 0.046935 $$$$ UB_AYI_001 3D Structure written by MMmdl. 51 56 0 0 1 0 999 V2000 0.7561 0.0295 -0.0440 C 0 0 0 0 0 0 -0.5390 0.3995 0.3163 C 0 0 0 0 0 0 -0.7233 1.2945 0.9047 H 0 0 0 0 0 0 -1.6106 -0.3873 -0.0999 C 0 0 0 0 0 0 -2.6252 -0.1044 0.1691 H 0 0 0 0 0 0 -1.3889 -1.5302 -0.8757 C 0 0 0 0 0 0 -2.2468 -2.1118 -1.2009 H 0 0 0 0 0 0 0.0864 -2.9837 -2.0413 O 0 0 0 0 0 0 -0.0898 -1.8998 -1.2394 C 0 0 0 0 0 0 0.9832 -1.1287 -0.8047 C 0 0 0 0 0 0 2.3574 -1.2511 -1.0572 N 0 0 0 0 0 0 3.0714 -0.1226 -0.4369 C 0 0 2 0 0 0 3.7754 -0.5854 0.2682 H 0 0 0 0 0 0 2.0514 0.7562 0.3272 C 0 0 1 0 0 0 3.3285 1.5746 2.4838 C 0 0 0 0 0 0 4.6305 1.0508 2.0909 N 0 0 0 0 0 0 5.3182 0.4035 3.2075 C 0 0 0 0 0 0 6.2287 -0.0997 2.8635 H 0 0 0 0 0 0 4.6858 -0.3727 3.6532 H 0 0 0 0 0 0 5.5914 1.1209 3.9896 H 0 0 0 0 0 0 5.5003 2.0004 1.3867 C 0 0 0 0 0 0 5.1712 3.0410 1.4595 H 0 0 0 0 0 0 6.4990 2.0270 1.8465 H 0 0 0 0 0 0 3.2125 1.5610 3.5763 H 0 0 0 0 0 0 3.1920 2.6270 2.2137 H 0 0 0 0 0 0 2.3004 -0.3150 2.2179 H 0 0 0 0 0 0 1.2718 1.0919 2.3336 H 0 0 0 0 0 0 3.0528 -2.2117 -1.7812 C 0 0 0 0 0 0 2.6980 -3.3388 -2.0901 O 0 0 0 0 0 0 4.4055 -1.7616 -2.2367 C 0 0 0 0 0 0 5.0426 -2.5125 -2.6860 H 0 0 0 0 0 0 5.9606 0.0131 -2.6287 O 0 0 0 0 0 0 4.5034 1.8557 -1.0515 C 0 0 2 0 0 0 5.1286 2.5400 -2.1591 O 0 0 0 0 0 0 5.6478 1.8766 -2.6532 H 0 0 0 0 0 0 7.4207 0.5587 0.4163 H 0 0 0 0 0 0 -0.7655 -3.4100 -2.2212 H 0 0 0 0 0 0 6.9796 -0.0300 -1.6205 C 0 0 0 0 0 0 7.1875 -1.0769 -1.3658 H 0 0 0 0 0 0 6.6823 0.7494 -0.3629 C 0 0 0 0 0 0 7.8919 0.3751 -2.0718 H 0 0 0 0 0 0 5.6224 1.5384 -0.0534 C 0 0 0 0 0 0 4.7555 -0.4689 -2.1615 C 0 0 0 0 0 0 3.8304 0.5726 -1.5701 C 0 0 1 0 0 0 3.1448 0.8537 -2.3857 H 0 0 0 0 0 0 3.3819 2.8283 -0.6295 C 0 0 0 0 0 0 3.7166 3.5641 0.1049 H 0 0 0 0 0 0 2.0778 2.2090 -0.1488 C 0 0 0 0 0 0 2.2007 0.7248 1.8751 C 0 0 0 0 0 0 3.0922 3.4257 -1.5077 H 0 0 0 0 0 0 1.0816 2.9341 -0.0563 O 0 0 0 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 44 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 42 1 0 0 0 26 49 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 43 2 0 0 0 32 38 1 0 0 0 32 43 1 0 0 0 33 34 1 0 0 0 33 42 1 0 0 0 33 44 1 0 0 0 33 46 1 0 0 0 34 35 1 0 0 0 36 40 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 40 42 2 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 50 1 0 0 0 48 51 2 0 0 0 M END > 243 > UB_AYI_001.1 > 0 > 1 > 0 > 0 > 0 > 2 > 0 > 1 > 394.426 > 5.565 > 528.121 > 231.275 > 140.022 > 156.824 > 0.000 > 1047.394 > 2.000 > 9.250 > 0.0295690 > 0.0247700 > 0.9444340 > 35.976 > 10.910 > 20.411 > 14.608 > 0.810 > -1.509 > -2.888 > -3.905 > 116.137 > -0.205 > 53.404 > -5.418 > 8.398 > 0.403 > 7 > -0.196 > 2 > 68.648 > 0.000 > 0.000 > 96.095 > 7 > 0 > 1 > 24 > 0 > 16 > 9 > 29 > 0.046584 $$$$ UB_AYI_002 3D Structure written by MMmdl. 53 58 0 0 1 0 999 V2000 0.7238 0.1794 -0.0136 C 0 0 0 0 0 0 -0.5586 0.6579 0.2623 C 0 0 0 0 0 0 -0.7047 1.6132 0.7597 H 0 0 0 0 0 0 -1.6652 -0.1018 -0.1087 C 0 0 0 0 0 0 -2.6681 0.2577 0.1063 H 0 0 0 0 0 0 -1.4876 -1.3266 -0.7557 C 0 0 0 0 0 0 -2.3566 -1.9180 -1.0327 H 0 0 0 0 0 0 -0.1101 -3.0091 -1.6726 O 0 0 0 0 0 0 -0.2021 -1.7974 -1.0535 C 0 0 0 0 0 0 0.9063 -1.0524 -0.6574 C 0 0 0 0 0 0 2.2803 -1.2842 -0.8245 N 0 0 0 0 0 0 3.0524 -0.1635 -0.2480 C 0 0 2 0 0 0 3.6413 -0.6231 0.5572 H 0 0 0 0 0 0 2.0477 0.8564 0.3515 C 0 0 1 0 0 0 3.3066 1.7589 2.4768 C 0 0 0 0 0 0 4.5560 1.1056 2.1137 N 0 0 0 0 0 0 5.1165 0.3219 3.2113 C 0 0 0 0 0 0 5.9738 -0.2675 2.8672 H 0 0 0 0 0 0 4.3800 -0.3944 3.5922 H 0 0 0 0 0 0 5.4428 0.9580 4.0417 H 0 0 0 0 0 0 5.5481 1.9748 1.4838 C 0 0 0 0 0 0 5.2898 3.0382 1.5363 H 0 0 0 0 0 0 6.5117 1.9133 2.0088 H 0 0 0 0 0 0 3.1964 1.8303 3.5671 H 0 0 0 0 0 0 3.2522 2.7955 2.1266 H 0 0 0 0 0 0 2.0880 -0.0268 2.3532 H 0 0 0 0 0 0 1.2141 1.4849 2.2700 H 0 0 0 0 0 0 2.9321 -2.3482 -1.4259 C 0 0 0 0 0 0 2.4770 -3.4303 -1.7617 O 0 0 0 0 0 0 4.3712 -2.0931 -1.6975 C 0 0 0 0 0 0 4.9662 -2.9630 -1.9499 H 0 0 0 0 0 0 6.2481 -0.7678 -1.9885 O 0 0 0 0 0 0 4.6092 1.6961 -0.9804 C 0 0 1 0 0 0 5.0988 2.0887 -1.8835 H 0 0 0 0 0 0 7.6706 0.7592 0.3355 H 0 0 0 0 0 0 -0.2483 -2.8609 -3.0862 C 0 0 0 0 0 0 -0.0375 -3.8306 -3.5471 H 0 0 0 0 0 0 0.4646 -2.1316 -3.4876 H 0 0 0 0 0 0 7.0219 0.4031 -1.7509 C 0 0 0 0 0 0 8.0721 0.1173 -1.8822 H 0 0 0 0 0 0 6.8552 0.9370 -0.3599 C 0 0 0 0 0 0 6.8280 1.1481 -2.5293 H 0 0 0 0 0 0 5.7232 1.5483 0.0457 C 0 0 0 0 0 0 4.8981 -0.8584 -1.7014 C 0 0 0 0 0 0 4.0003 0.3383 -1.3588 C 0 0 1 0 0 0 3.4074 0.5217 -2.2702 H 0 0 0 0 0 0 3.5263 2.7510 -0.7280 C 0 0 0 0 0 0 3.8617 3.5359 -0.0449 H 0 0 0 0 0 0 2.1735 2.2456 -0.2697 C 0 0 0 0 0 0 2.1162 0.9758 1.9032 C 0 0 0 0 0 0 3.3260 3.2521 -1.6865 H 0 0 0 0 0 0 1.2136 3.0223 -0.3194 O 0 0 0 0 0 0 -1.2720 -2.5756 -3.3512 H 0 0 0 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 45 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 43 1 0 0 0 26 50 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 44 2 0 0 0 32 39 1 0 0 0 32 44 1 0 0 0 33 34 1 0 0 0 33 43 1 0 0 0 33 45 1 0 0 0 33 47 1 0 0 0 35 41 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 53 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 41 43 2 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 51 1 0 0 0 49 52 2 0 0 0 M END > 244 > UB_AYI_002.1 > 0 > 1 > 0 > 0 > 0 > 1 > 0 > 1 > 392.454 > 7.907 > 537.559 > 323.740 > 63.316 > 150.504 > 0.000 > 1082.283 > 0.000 > 8.500 > 0.0577670 > 0.0000000 > 0.9483440 > 37.954 > 10.188 > 17.848 > 10.619 > 1.427 > -0.571 > -2.793 > -3.812 > 619.980 > 0.432 > 326.448 > -4.123 > 8.481 > 0.069 > 7 > -0.556 > 3 > 85.282 > 0.000 > 0.000 > 64.720 > 6 > 0 > 1 > 24 > 0 > 16 > 9 > 29 > 7.941836 $$$$ UB_AYI_003 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 0.5778 0.1784 0.0151 C 0 0 0 0 0 0 -0.6472 0.7870 0.2750 C 0 0 0 0 0 0 -0.7064 1.6953 0.8685 H 0 0 0 0 0 0 -1.8110 0.2145 -0.2437 C 0 0 0 0 0 0 -2.7755 0.6772 -0.0486 H 0 0 0 0 0 0 -1.7430 -0.9513 -1.0173 C 0 0 0 0 0 0 -2.6549 -1.3873 -1.4184 H 0 0 0 0 0 0 -0.4731 -2.4528 -1.8891 H 0 0 0 0 0 0 -0.5102 -1.5547 -1.2822 C 0 0 0 0 0 0 0.6370 -0.9801 -0.7564 C 0 0 0 0 0 0 1.9645 -1.3897 -0.9082 N 0 0 0 0 0 0 2.8660 -0.4857 -0.1550 C 0 0 2 0 0 0 3.3000 -1.1181 0.6333 H 0 0 0 0 0 0 1.9575 0.6154 0.4874 C 0 0 1 0 0 0 3.2394 1.1962 2.7021 C 0 0 0 0 0 0 4.4396 0.8522 1.9471 N 0 0 0 0 0 0 5.3892 0.0686 2.7342 C 0 0 0 0 0 0 6.2354 -0.2564 2.1194 H 0 0 0 0 0 0 4.9122 -0.8431 3.1112 H 0 0 0 0 0 0 5.7782 0.6336 3.5887 H 0 0 0 0 0 0 5.0753 2.0068 1.3072 C 0 0 0 0 0 0 4.3998 2.8642 1.2095 H 0 0 0 0 0 0 5.8804 2.3968 1.9453 H 0 0 0 0 0 0 3.2930 0.8490 3.7426 H 0 0 0 0 0 0 3.0915 2.2805 2.7796 H 0 0 0 0 0 0 1.9349 -0.4936 2.3685 H 0 0 0 0 0 0 1.1251 1.0505 2.4730 H 0 0 0 0 0 0 2.4221 -2.4737 -1.6386 C 0 0 0 0 0 0 1.7225 -3.3612 -2.1242 O 0 0 0 0 0 0 3.9381 -2.5002 -1.8133 C 0 0 0 0 0 0 4.1503 -2.9963 -2.7671 H 0 0 0 0 0 0 4.3938 -3.0849 -1.0084 H 0 0 0 0 0 0 7.1983 0.8013 -2.5147 O 0 0 0 0 0 0 7.9055 0.5651 -3.1451 H 0 0 0 0 0 0 4.4561 1.3348 -1.1469 C 0 0 2 0 0 0 4.9523 1.6000 -2.4699 O 0 0 0 0 0 0 5.8541 1.2029 -2.5299 H 0 0 0 0 0 0 7.4964 1.9561 0.6102 H 0 0 0 0 0 0 7.8472 1.3810 -1.3974 C 0 0 0 0 0 0 8.6122 0.6786 -1.0502 H 0 0 0 0 0 0 6.9084 1.6787 -0.2678 C 0 0 0 0 0 0 8.3412 2.3034 -1.7182 H 0 0 0 0 0 0 5.5603 1.6501 -0.0991 C 0 0 0 0 0 0 4.5052 -1.1092 -1.8550 C 0 0 0 0 0 0 5.3235 -0.9381 -2.5458 H 0 0 0 0 0 0 3.9967 -0.1130 -1.0954 C 0 0 0 0 0 0 3.2197 2.2487 -1.1243 C 0 0 0 0 0 0 3.5396 3.2994 -1.1117 H 0 0 0 0 0 0 2.2624 2.0302 0.0161 C 0 0 0 0 0 0 2.0065 0.5544 2.0442 C 0 0 0 0 0 0 2.6337 2.1282 -2.0470 H 0 0 0 0 0 0 1.6877 3.0034 0.5182 O 0 0 0 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 46 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 43 1 0 0 0 26 50 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 44 1 0 0 0 33 34 1 0 0 0 33 39 1 0 0 0 35 36 1 0 0 0 35 43 1 0 0 0 35 46 1 0 0 0 35 47 1 0 0 0 36 37 1 0 0 0 38 41 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 41 43 2 0 0 0 44 45 1 0 0 0 44 46 2 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 51 1 0 0 0 49 52 2 0 0 0 M END > 245 > UB_AYI_003.1 > 0 > 1 > 0 > 0 > 0 > 3 > 0 > 1 > 380.443 > 9.146 > 558.970 > 283.527 > 115.800 > 159.642 > 0.000 > 1085.340 > 2.000 > 9.450 > 0.0770790 > 0.0239090 > 0.9137350 > 36.880 > 10.926 > 21.266 > 14.513 > 1.093 > -1.740 > -2.612 > -4.415 > 197.090 > -0.143 > 94.590 > -4.866 > 8.491 > -0.181 > 7 > -0.219 > 2 > 74.415 > 0.000 > 0.000 > 82.060 > 6 > 0 > 1 > 21 > 0 > 16 > 8 > 28 > 0.094167 $$$$ UB_AYI_005 3D Structure written by MMmdl. 49 54 0 0 1 0 999 V2000 0.6910 0.1539 -0.0359 C 0 0 0 0 0 0 -0.6020 0.6036 0.2157 C 0 0 0 0 0 0 -0.7790 1.5594 0.7009 H 0 0 0 0 0 0 -1.6836 -0.1884 -0.1776 C 0 0 0 0 0 0 -2.6985 0.1541 0.0077 H 0 0 0 0 0 0 -1.4715 -1.4190 -0.8132 C 0 0 0 0 0 0 -2.3222 -2.0237 -1.1172 H 0 0 0 0 0 0 -0.0207 -2.8205 -1.5658 H 0 0 0 0 0 0 -0.1752 -1.8706 -1.0657 C 0 0 0 0 0 0 0.8874 -1.0751 -0.6680 C 0 0 0 0 0 0 2.2483 -1.3016 -0.8516 N 0 0 0 0 0 0 3.0260 -0.1944 -0.2672 C 0 0 2 0 0 0 3.6044 -0.6603 0.5417 H 0 0 0 0 0 0 2.0155 0.8345 0.3220 C 0 0 1 0 0 0 3.2753 1.7508 2.4396 C 0 0 0 0 0 0 4.5182 1.0840 2.0805 N 0 0 0 0 0 0 5.0647 0.2874 3.1751 C 0 0 0 0 0 0 5.9150 -0.3119 2.8305 H 0 0 0 0 0 0 4.3178 -0.4207 3.5509 H 0 0 0 0 0 0 5.3975 0.9150 4.0094 H 0 0 0 0 0 0 5.5226 1.9394 1.4522 C 0 0 0 0 0 0 5.2729 3.0054 1.4940 H 0 0 0 0 0 0 6.4817 1.8736 1.9848 H 0 0 0 0 0 0 3.1668 1.8322 3.5293 H 0 0 0 0 0 0 3.2292 2.7845 2.0799 H 0 0 0 0 0 0 2.0405 -0.0242 2.3336 H 0 0 0 0 0 0 1.1797 1.4942 2.2272 H 0 0 0 0 0 0 2.8556 -2.3609 -1.4964 C 0 0 0 0 0 0 2.3243 -3.3956 -1.8766 O 0 0 0 0 0 0 4.3032 -2.1481 -1.7514 C 0 0 0 0 0 0 4.8784 -3.0297 -2.0069 H 0 0 0 0 0 0 6.2193 -0.8602 -1.9662 O 0 0 0 0 0 0 4.5925 1.6475 -1.0114 C 0 0 1 0 0 0 5.0872 2.0317 -1.9155 H 0 0 0 0 0 0 7.6413 0.6960 0.3235 H 0 0 0 0 0 0 6.9925 0.3170 -1.7592 C 0 0 0 0 0 0 8.0426 0.0303 -1.8890 H 0 0 0 0 0 0 6.8298 0.8741 -0.3765 C 0 0 0 0 0 0 6.7935 1.0456 -2.5516 H 0 0 0 0 0 0 5.7021 1.5001 0.0188 C 0 0 0 0 0 0 4.8589 -0.9242 -1.7226 C 0 0 0 0 0 0 3.9786 0.2902 -1.3799 C 0 0 1 0 0 0 3.3874 0.4754 -2.2925 H 0 0 0 0 0 0 3.5101 2.7086 -0.7701 C 0 0 0 0 0 0 3.8451 3.4959 -0.0896 H 0 0 0 0 0 0 2.1496 2.2133 -0.3172 C 0 0 0 0 0 0 2.0793 0.9725 1.8716 C 0 0 0 0 0 0 3.3183 3.2053 -1.7326 H 0 0 0 0 0 0 1.1915 2.9907 -0.3848 O 0 0 0 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 42 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 40 1 0 0 0 26 47 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 41 2 0 0 0 32 36 1 0 0 0 32 41 1 0 0 0 33 34 1 0 0 0 33 40 1 0 0 0 33 42 1 0 0 0 33 44 1 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 38 40 2 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 48 1 0 0 0 46 49 2 0 0 0 M END > 246 > UB_AYI_005.1 > 1 > 1 > 0 > 0 > 0 > 0 > 0 > 1 > 362.427 > 7.780 > 511.052 > 246.522 > 76.826 > 187.704 > 0.000 > 1009.754 > 0.000 > 7.750 > 0.0599440 > 0.0000000 > 0.9524530 > 36.049 > 9.955 > 16.942 > 10.382 > 1.270 > -0.624 > -2.503 > -3.923 > 461.589 > 0.397 > 237.318 > -4.337 > 8.499 > 0.081 > 6 > -0.524 > 3 > 82.064 > 0.000 > 0.000 > 60.440 > 5 > 0 > 0 > 24 > 0 > 16 > 9 > 27 > 3.964597 $$$$ UB_AYI_006 3D Structure written by MMmdl. 54 60 0 0 1 0 999 V2000 0.6756 0.1613 0.0265 C 0 0 0 0 0 0 -0.5974 0.6848 0.2503 C 0 0 0 0 0 0 -0.7319 1.6280 0.7735 H 0 0 0 0 0 0 -1.7106 -0.0262 -0.1930 C 0 0 0 0 0 0 -2.7096 0.3643 -0.0167 H 0 0 0 0 0 0 -1.5471 -1.2465 -0.8557 C 0 0 0 0 0 0 -2.4237 -1.7995 -1.1844 H 0 0 0 0 0 0 -0.1866 -2.9657 -1.7362 O 0 0 0 0 0 0 -0.2674 -1.7620 -1.1002 C 0 0 0 0 0 0 0.8449 -1.0651 -0.6376 C 0 0 0 0 0 0 2.2169 -1.3380 -0.7528 N 0 0 0 0 0 0 2.9953 -0.2368 -0.1470 C 0 0 2 0 0 0 3.5809 -0.7238 0.6450 H 0 0 0 0 0 0 1.9990 0.7613 0.4907 C 0 0 1 0 0 0 3.2453 1.4433 2.6944 C 0 0 0 0 0 0 4.4988 1.0765 2.0365 N 0 0 0 0 0 0 5.3731 0.3019 2.9151 C 0 0 0 0 0 0 6.2522 -0.0606 2.3727 H 0 0 0 0 0 0 4.8518 -0.5871 3.2878 H 0 0 0 0 0 0 5.7137 0.8895 3.7751 H 0 0 0 0 0 0 5.1958 2.1980 1.4070 C 0 0 0 0 0 0 4.6047 3.1207 1.4053 H 0 0 0 0 0 0 6.1117 2.4559 1.9561 H 0 0 0 0 0 0 3.2629 1.2050 3.7664 H 0 0 0 0 0 0 3.0518 2.5220 2.6566 H 0 0 0 0 0 0 2.0821 -0.3553 2.3753 H 0 0 0 0 0 0 1.1458 1.1169 2.4829 H 0 0 0 0 0 0 2.8781 -2.4058 -1.3444 C 0 0 0 0 0 0 2.4165 -3.4647 -1.7393 O 0 0 0 0 0 0 4.3471 -2.1810 -1.5012 C 0 0 0 0 0 0 4.9518 -3.0678 -1.6478 H 0 0 0 0 0 0 6.2637 -0.8703 -1.5129 O 0 0 0 0 0 0 4.4161 1.6824 -1.0618 C 0 0 1 0 0 0 4.8572 1.9900 -2.0216 H 0 0 0 0 0 0 -0.2446 -2.7882 -3.1519 C 0 0 0 0 0 0 -0.0437 -3.7565 -3.6198 H 0 0 0 0 0 0 0.5130 -2.0777 -3.5019 H 0 0 0 0 0 0 6.9426 0.3751 -1.6186 C 0 0 0 0 0 0 8.0024 0.1466 -1.7778 H 0 0 0 0 0 0 6.8174 1.1543 -0.3540 C 0 0 2 0 0 0 7.4493 0.7933 0.4442 H 0 0 0 0 0 0 6.6148 0.9089 -2.5172 H 0 0 0 0 0 0 5.5101 1.8379 -0.0267 C 0 0 2 0 0 0 6.6564 2.5636 -0.5288 O 0 0 0 0 0 0 4.8858 -0.9481 -1.4716 C 0 0 0 0 0 0 3.9449 0.2415 -1.2566 C 0 0 1 0 0 0 3.3648 0.2917 -2.1955 H 0 0 0 0 0 0 3.2200 2.6198 -0.9286 C 0 0 0 0 0 0 3.5627 3.6314 -0.6815 H 0 0 0 0 0 0 2.1614 2.2192 0.0694 C 0 0 0 0 0 0 2.0632 0.6946 2.0499 C 0 0 0 0 0 0 2.7047 2.6806 -1.8963 H 0 0 0 0 0 0 1.4072 3.0937 0.5125 O 0 0 0 0 0 0 -1.2426 -2.4620 -3.4640 H 0 0 0 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 46 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 43 1 0 0 0 26 51 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 45 2 0 0 0 32 38 1 0 0 0 32 45 1 0 0 0 33 34 1 0 0 0 33 43 1 0 0 0 33 46 1 0 0 0 33 48 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 54 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 42 1 0 0 0 40 41 1 0 0 0 40 43 1 0 0 0 40 44 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 48 52 1 0 0 0 50 53 2 0 0 0 M END > 247 > UB_AYI_006.1 > 2 > 1 > 0 > 0 > 0 > 1 > 1 > 2 > 408.453 > 4.099 > 513.166 > 312.437 > 59.167 > 141.561 > 0.000 > 1059.334 > 0.000 > 10.500 > 0.0158620 > 0.0000000 > 0.9793310 > 36.950 > 10.098 > 18.038 > 12.441 > 0.322 > 0.938 > -2.075 > -3.268 > 678.761 > 0.490 > 360.028 > -4.078 > 8.602 > 0.199 > 4 > -1.158 > 3 > 79.513 > 0.000 > 0.000 > 75.584 > 7 > 0 > 0 > 25 > 3 > 16 > 11 > 30 > 296.271907 $$$$ UB_AYI_007 3D Structure written by MMmdl. 56 62 0 0 1 0 999 V2000 0.6897 0.1233 0.0134 C 0 0 0 0 0 0 -0.5911 0.6051 0.2857 C 0 0 0 0 0 0 -0.7319 1.5514 0.8027 H 0 0 0 0 0 0 -1.7067 -0.1310 -0.1198 C 0 0 0 0 0 0 -2.6896 0.2719 0.1019 H 0 0 0 0 0 0 -1.5386 -1.3411 -0.7991 C 0 0 0 0 0 0 -2.5502 -2.1512 -1.2596 O 0 0 0 0 0 0 -3.8818 -1.7264 -0.9918 C 0 0 0 0 0 0 -4.5610 -2.4777 -1.4063 H 0 0 0 0 0 0 -4.0984 -0.7735 -1.4858 H 0 0 0 0 0 0 -4.0687 -1.6672 0.0855 H 0 0 0 0 0 0 -0.1407 -2.9839 -1.7761 O 0 0 0 0 0 0 -1.0585 -3.2840 -1.9277 H 0 0 0 0 0 0 -0.2429 -1.8189 -1.0714 C 0 0 0 0 0 0 0.8677 -1.0971 -0.6497 C 0 0 0 0 0 0 2.2417 -1.3456 -0.7947 N 0 0 0 0 0 0 3.0175 -0.2282 -0.2078 C 0 0 2 0 0 0 3.5864 -0.7130 0.5940 H 0 0 0 0 0 0 2.0157 0.7815 0.4014 C 0 0 1 0 0 0 3.3363 1.5302 2.5392 C 0 0 0 0 0 0 4.5473 0.8781 2.0479 N 0 0 0 0 0 0 5.0809 -0.0875 3.0070 C 0 0 0 0 0 0 5.9098 -0.6508 2.5637 H 0 0 0 0 0 0 4.3174 -0.8229 3.2839 H 0 0 0 0 0 0 5.4404 0.3990 3.9207 H 0 0 0 0 0 0 5.5670 1.7995 1.5636 C 0 0 0 0 0 0 5.3238 2.8503 1.7606 H 0 0 0 0 0 0 6.5230 1.6413 2.0820 H 0 0 0 0 0 0 3.2866 1.5144 3.6358 H 0 0 0 0 0 0 3.2941 2.5923 2.2727 H 0 0 0 0 0 0 2.0084 -0.1692 2.3729 H 0 0 0 0 0 0 1.2212 1.3934 2.3446 H 0 0 0 0 0 0 2.8984 -2.4268 -1.3587 C 0 0 0 0 0 0 2.4504 -3.5175 -1.6718 O 0 0 0 0 0 0 4.3445 -2.1722 -1.6031 C 0 0 0 0 0 0 4.9398 -3.0499 -1.8298 H 0 0 0 0 0 0 6.2521 -0.9001 -1.8435 O 0 0 0 0 0 0 4.5996 1.6553 -0.9042 C 0 0 1 0 0 0 5.0316 2.0608 -1.8325 H 0 0 0 0 0 0 7.0057 0.3025 -1.7966 C 0 0 0 0 0 0 8.0389 0.0415 -2.0513 H 0 0 0 0 0 0 6.9930 0.8821 -0.4245 C 0 0 2 0 0 0 7.6285 0.3604 0.2769 H 0 0 0 0 0 0 6.6692 0.9851 -2.5841 H 0 0 0 0 0 0 5.7576 1.5936 0.0771 C 0 0 2 0 0 0 6.9292 2.3075 -0.3913 O 0 0 0 0 0 0 4.8881 -0.9415 -1.6075 C 0 0 0 0 0 0 4.0040 0.2818 -1.2886 C 0 0 1 0 0 0 3.2565 0.5738 -2.4970 O 0 0 0 0 0 0 2.6773 -0.1871 -2.6880 H 0 0 0 0 0 0 3.5266 2.7044 -0.5883 C 0 0 0 0 0 0 3.8669 3.4306 0.1549 H 0 0 0 0 0 0 2.1609 2.1889 -0.1746 C 0 0 0 0 0 0 2.0907 0.8449 1.9569 C 0 0 0 0 0 0 3.3417 3.2799 -1.5071 H 0 0 0 0 0 0 1.2059 2.9733 -0.2033 O 0 0 0 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 48 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 45 1 0 0 0 31 54 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 47 2 0 0 0 37 40 1 0 0 0 37 47 1 0 0 0 38 39 1 0 0 0 38 45 1 0 0 0 38 48 1 0 0 0 38 51 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 44 1 0 0 0 42 43 1 0 0 0 42 45 1 0 0 0 42 46 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 55 1 0 0 0 53 56 2 0 0 0 M END > 248 > UB_AYI_007.1 > 0 > 1 > 0 > 0 > 0 > 3 > 1 > 1 > 440.452 > 5.755 > 553.742 > 322.319 > 133.175 > 98.248 > 0.000 > 1104.341 > 2.000 > 12.000 > 0.0299900 > 0.0306470 > 0.9330960 > 37.054 > 10.872 > 22.112 > 16.713 > 0.082 > -0.980 > -2.592 > -3.809 > 134.867 > -0.239 > 62.771 > -5.402 > 8.495 > 0.218 > 5 > -0.554 > 2 > 65.546 > 0.000 > 0.000 > 113.064 > 9 > 0 > 0 > 25 > 3 > 16 > 11 > 32 > 0.182697 $$$$ UB_AYI_009 3D Structure written by MMmdl. 50 55 0 0 1 0 999 V2000 0.6937 0.1525 -0.0671 C 0 0 0 0 0 0 -0.6017 0.6094 0.1537 C 0 0 0 0 0 0 -0.7848 1.5788 0.6087 H 0 0 0 0 0 0 -1.6775 -0.1959 -0.2287 C 0 0 0 0 0 0 -2.6950 0.1517 -0.0674 H 0 0 0 0 0 0 -1.4572 -1.4473 -0.8204 C 0 0 0 0 0 0 -2.3045 -2.0615 -1.1149 H 0 0 0 0 0 0 0.0028 -2.8731 -1.5078 H 0 0 0 0 0 0 -0.1582 -1.9074 -1.0411 C 0 0 0 0 0 0 0.8979 -1.0977 -0.6568 C 0 0 0 0 0 0 2.2612 -1.3253 -0.8246 N 0 0 0 0 0 0 3.0284 -0.1883 -0.2808 C 0 0 2 0 0 0 3.6225 -0.6274 0.5303 H 0 0 0 0 0 0 2.0129 0.8377 0.2982 C 0 0 1 0 0 0 3.2786 1.7191 2.4320 C 0 0 0 0 0 0 4.5139 1.0299 2.0818 N 0 0 0 0 0 0 5.0342 0.2250 3.1841 C 0 0 0 0 0 0 5.8767 -0.3905 2.8491 H 0 0 0 0 0 0 4.2703 -0.4685 3.5528 H 0 0 0 0 0 0 5.3698 0.8478 4.0209 H 0 0 0 0 0 0 5.5425 1.8686 1.4682 C 0 0 0 0 0 0 5.3225 2.9401 1.5322 H 0 0 0 0 0 0 6.4993 1.7647 1.9988 H 0 0 0 0 0 0 3.1611 1.7957 3.5213 H 0 0 0 0 0 0 3.2572 2.7562 2.0811 H 0 0 0 0 0 0 2.0074 -0.0281 2.3079 H 0 0 0 0 0 0 1.1769 1.5074 2.1997 H 0 0 0 0 0 0 2.8839 -2.4058 -1.4167 C 0 0 0 0 0 0 2.3683 -3.4654 -1.7436 O 0 0 0 0 0 0 4.3201 -2.1657 -1.7123 C 0 0 0 0 0 0 4.9081 -3.0421 -1.9580 H 0 0 0 0 0 0 6.2008 -0.8535 -2.0481 O 0 0 0 0 0 0 4.6076 1.6387 -1.0002 C 0 0 1 0 0 0 5.1039 2.0514 -1.8918 H 0 0 0 0 0 0 7.6434 0.6130 0.3031 H 0 0 0 0 0 0 6.9875 0.3059 -1.7912 C 0 0 0 0 0 0 8.0344 0.0119 -1.9305 H 0 0 0 0 0 0 6.8311 0.8186 -0.3886 C 0 0 0 0 0 0 6.7991 1.0656 -2.5566 H 0 0 0 0 0 0 5.7148 1.4527 0.0263 C 0 0 0 0 0 0 4.8497 -0.9286 -1.7492 C 0 0 0 0 0 0 3.9722 0.2949 -1.4105 C 0 0 1 0 0 0 3.2032 0.6020 -2.5949 O 0 0 0 0 0 0 2.6114 -0.1514 -2.7740 H 0 0 0 0 0 0 3.5391 2.7163 -0.7371 C 0 0 0 0 0 0 3.8752 3.4686 -0.0192 H 0 0 0 0 0 0 2.1621 2.2215 -0.3280 C 0 0 0 0 0 0 2.0692 0.9694 1.8499 C 0 0 0 0 0 0 3.3741 3.2585 -1.6799 H 0 0 0 0 0 0 1.2077 3.0027 -0.4025 O 0 0 0 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 42 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 40 1 0 0 0 26 48 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 41 2 0 0 0 32 36 1 0 0 0 32 41 1 0 0 0 33 34 1 0 0 0 33 40 1 0 0 0 33 42 1 0 0 0 33 45 1 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 38 40 2 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 49 1 0 0 0 47 50 2 0 0 0 M END > 249 > UB_AYI_009.1 > 0 > 1 > 0 > 0 > 0 > 1 > 0 > 1 > 378.427 > 7.278 > 520.151 > 235.429 > 100.824 > 183.898 > 0.000 > 1025.147 > 1.000 > 8.500 > 0.0516690 > 0.0163410 > 0.9452790 > 35.987 > 10.411 > 18.733 > 12.524 > 1.259 > -1.473 > -2.840 > -4.021 > 273.332 > 0.149 > 134.697 > -4.696 > 8.662 > 0.286 > 6 > -0.198 > 3 > 77.931 > 0.000 > 0.000 > 76.204 > 6 > 0 > 0 > 24 > 0 > 16 > 9 > 28 > 0.256146 $$$$ UB_AYI_010 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 0.5863 0.1469 0.0124 C 0 0 0 0 0 0 -0.6386 0.7576 0.2800 C 0 0 0 0 0 0 -0.6968 1.6452 0.9049 H 0 0 0 0 0 0 -1.7995 0.2238 -0.2776 C 0 0 0 0 0 0 -2.7610 0.6911 -0.0779 H 0 0 0 0 0 0 -1.7283 -0.8925 -1.1181 C 0 0 0 0 0 0 -2.6445 -1.2651 -1.5687 H 0 0 0 0 0 0 -0.4396 -2.5122 -2.2914 O 0 0 0 0 0 0 -1.3341 -2.7680 -2.5616 H 0 0 0 0 0 0 -0.4938 -1.4937 -1.3908 C 0 0 0 0 0 0 0.6589 -0.9942 -0.7904 C 0 0 0 0 0 0 1.9965 -1.4161 -0.8820 N 0 0 0 0 0 0 2.8820 -0.4732 -0.1582 C 0 0 2 0 0 0 3.3630 -1.0788 0.6240 H 0 0 0 0 0 0 1.9570 0.5998 0.4959 C 0 0 1 0 0 0 3.2323 1.1986 2.7064 C 0 0 0 0 0 0 4.4592 0.9040 1.9786 N 0 0 0 0 0 0 5.1624 0.5411 2.6252 H 0 0 0 0 0 0 5.0266 2.0702 1.3007 C 0 0 0 0 0 0 4.3372 2.9164 1.2160 H 0 0 0 0 0 0 5.8403 2.4607 1.9258 H 0 0 0 0 0 0 3.3226 0.8076 3.7276 H 0 0 0 0 0 0 3.0581 2.2745 2.8272 H 0 0 0 0 0 0 1.9794 -0.5276 2.3630 H 0 0 0 0 0 0 1.1237 0.9877 2.4889 H 0 0 0 0 0 0 2.5004 -2.5480 -1.5051 C 0 0 0 0 0 0 1.8900 -3.5821 -1.7669 O 0 0 0 0 0 0 3.9883 -2.4559 -1.8392 C 0 0 0 0 0 0 4.1256 -2.9208 -2.8225 H 0 0 0 0 0 0 4.5619 -3.0283 -1.1034 H 0 0 0 0 0 0 7.1260 0.8340 -2.5231 O 0 0 0 0 0 0 7.8197 0.5277 -3.1376 H 0 0 0 0 0 0 4.4130 1.3864 -1.1503 C 0 0 2 0 0 0 4.9096 1.6946 -2.4630 O 0 0 0 0 0 0 5.8108 1.2980 -2.5355 H 0 0 0 0 0 0 7.4533 1.8961 0.6385 H 0 0 0 0 0 0 7.7962 1.2766 -1.3578 C 0 0 0 0 0 0 8.4600 0.4738 -1.0201 H 0 0 0 0 0 0 6.8616 1.6399 -0.2434 C 0 0 0 0 0 0 8.4075 2.1459 -1.6198 H 0 0 0 0 0 0 5.5115 1.6801 -0.0917 C 0 0 0 0 0 0 4.4859 -1.0419 -1.9078 C 0 0 0 0 0 0 5.2788 -0.8437 -2.6199 H 0 0 0 0 0 0 3.9738 -0.0669 -1.1259 C 0 0 0 0 0 0 3.1649 2.2805 -1.1070 C 0 0 0 0 0 0 3.4678 3.3361 -1.0836 H 0 0 0 0 0 0 2.2285 2.0281 0.0417 C 0 0 0 0 0 0 2.0175 0.5253 2.0487 C 0 0 0 0 0 0 2.5714 2.1618 -2.0250 H 0 0 0 0 0 0 1.6417 2.9831 0.5642 O 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 44 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 23 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 41 1 0 0 0 24 48 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 42 1 0 0 0 31 32 1 0 0 0 31 37 1 0 0 0 33 34 1 0 0 0 33 41 1 0 0 0 33 44 1 0 0 0 33 45 1 0 0 0 34 35 1 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 39 41 2 0 0 0 42 43 1 0 0 0 42 44 2 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 49 1 0 0 0 47 50 2 0 0 0 M END > 250 > UB_AYI_010.1 > 0 > 1 > 0 > 0 > 0 > 4 > 0 > 0 > 382.415 > 7.774 > 539.699 > 245.689 > 160.455 > 133.555 > 0.000 > 1047.716 > 4.000 > 9.700 > 0.0576780 > 0.0359460 > 0.9243620 > 34.483 > 11.235 > 23.364 > 17.548 > 0.320 > -1.482 > -2.508 > -4.119 > 74.337 > -0.531 > 32.971 > -5.685 > 8.238 > -0.094 > 7 > -0.285 > 2 > 62.312 > 0.000 > 0.000 > 106.403 > 7 > 0 > 1 > 21 > 0 > 16 > 8 > 28 > 0.026069 $$$$ UB_AYI_011 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 0.5698 0.1447 -0.0402 C 0 0 0 0 0 0 -0.6644 0.7391 0.2091 C 0 0 0 0 0 0 -0.7393 1.6463 0.8026 H 0 0 0 0 0 0 -1.8169 0.1537 -0.3200 C 0 0 0 0 0 0 -2.7883 0.6053 -0.1330 H 0 0 0 0 0 0 -1.7289 -1.0109 -1.0933 C 0 0 0 0 0 0 -2.6322 -1.4570 -1.5029 H 0 0 0 0 0 0 -0.4345 -2.4969 -1.9548 H 0 0 0 0 0 0 -0.4870 -1.5998 -1.3475 C 0 0 0 0 0 0 0.6491 -1.0125 -0.8112 C 0 0 0 0 0 0 1.9829 -1.4050 -0.9540 N 0 0 0 0 0 0 2.8682 -0.4910 -0.1919 C 0 0 2 0 0 0 3.3086 -1.1169 0.5982 H 0 0 0 0 0 0 1.9403 0.5964 0.4456 C 0 0 1 0 0 0 3.1857 1.1806 2.6790 C 0 0 0 0 0 0 4.4140 0.8708 1.9624 N 0 0 0 0 0 0 5.1021 0.4805 2.6084 H 0 0 0 0 0 0 5.0074 2.0361 1.3093 C 0 0 0 0 0 0 4.3251 2.8867 1.2101 H 0 0 0 0 0 0 5.8054 2.4174 1.9598 H 0 0 0 0 0 0 3.2580 0.7848 3.6997 H 0 0 0 0 0 0 3.0231 2.2583 2.8007 H 0 0 0 0 0 0 1.9127 -0.5236 2.3172 H 0 0 0 0 0 0 1.0801 1.0063 2.4234 H 0 0 0 0 0 0 2.4573 -2.4802 -1.6862 C 0 0 0 0 0 0 1.7719 -3.3783 -2.1726 O 0 0 0 0 0 0 3.9725 -2.4803 -1.8656 C 0 0 0 0 0 0 4.1895 -2.9633 -2.8251 H 0 0 0 0 0 0 4.4399 -3.0660 -1.0683 H 0 0 0 0 0 0 7.2114 0.8300 -2.4662 O 0 0 0 0 0 0 7.9299 0.5833 -3.0796 H 0 0 0 0 0 0 4.4466 1.3521 -1.1499 C 0 0 2 0 0 0 4.9709 1.6419 -2.4563 O 0 0 0 0 0 0 5.8769 1.2523 -2.5023 H 0 0 0 0 0 0 7.4461 1.9107 0.6943 H 0 0 0 0 0 0 7.8442 1.3163 -1.2972 C 0 0 0 0 0 0 8.5399 0.5484 -0.9431 H 0 0 0 0 0 0 6.8772 1.6452 -0.2000 C 0 0 0 0 0 0 8.4175 2.2112 -1.5591 H 0 0 0 0 0 0 5.5242 1.6554 -0.0730 C 0 0 0 0 0 0 4.5185 -1.0807 -1.8949 C 0 0 0 0 0 0 5.3368 -0.8924 -2.5812 H 0 0 0 0 0 0 3.9976 -0.0991 -1.1250 C 0 0 0 0 0 0 3.2012 2.2537 -1.1411 C 0 0 0 0 0 0 3.5101 3.3075 -1.1173 H 0 0 0 0 0 0 2.2311 2.0171 -0.0152 C 0 0 0 0 0 0 1.9738 0.5275 2.0005 C 0 0 0 0 0 0 2.6303 2.1328 -2.0730 H 0 0 0 0 0 0 1.6372 2.9801 0.4841 O 0 0 0 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 43 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 22 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 40 1 0 0 0 23 47 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 41 1 0 0 0 30 31 1 0 0 0 30 36 1 0 0 0 32 33 1 0 0 0 32 40 1 0 0 0 32 43 1 0 0 0 32 44 1 0 0 0 33 34 1 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 38 40 2 0 0 0 41 42 1 0 0 0 41 43 2 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 48 1 0 0 0 46 49 2 0 0 0 M END > 251 > UB_AYI_011.1 > 0 > 1 > 0 > 0 > 0 > 3 > 0 > 0 > 366.416 > 9.734 > 538.282 > 246.394 > 128.644 > 163.244 > 0.000 > 1035.975 > 3.000 > 8.950 > 0.0914680 > 0.0287990 > 0.9198590 > 34.938 > 10.867 > 22.034 > 15.548 > 0.847 > -1.697 > -2.516 > -4.333 > 148.891 > -0.232 > 69.855 > -5.090 > 8.497 > -0.176 > 6 > -0.201 > 3 > 70.794 > 0.000 > 0.000 > 89.738 > 6 > 0 > 0 > 21 > 0 > 16 > 8 > 27 > 0.059786 $$$$ UB_MBA_61 3D Structure written by MMmdl. 30 34 0 0 1 0 999 V2000 1.5926 -4.0779 0.5839 C 0 0 0 0 0 0 2.5648 -3.6087 0.4510 H 0 0 0 0 0 0 0.4555 -3.2810 0.7729 C 0 0 0 0 0 0 0.6175 -2.2082 0.7757 H 0 0 0 0 0 0 -0.8261 -3.8365 0.9497 C 0 0 0 0 0 0 -0.9015 -5.2436 0.9257 C 0 0 0 0 0 0 0.2355 -6.0471 0.7365 C 0 0 0 0 0 0 0.1506 -7.1319 0.7220 H 0 0 0 0 0 0 1.4832 -5.4613 0.5656 C 0 0 0 0 0 0 2.3642 -6.0797 0.4191 H 0 0 0 0 0 0 -2.0595 -3.0313 1.1533 C 0 0 0 0 0 0 -3.3035 -3.7062 1.3213 C 0 0 0 0 0 0 -3.4147 -5.0981 1.3028 C 0 0 0 0 0 0 -2.2033 -5.9209 1.1021 C 0 0 0 0 0 0 -2.1208 -1.6372 1.1975 C 0 0 0 0 0 0 -1.0812 -0.7617 1.0650 O 0 0 0 0 0 0 -1.7345 0.5128 1.1938 C 0 0 0 0 0 0 -1.2945 1.0496 2.0420 H 0 0 0 0 0 0 -1.5565 1.0931 0.2812 H 0 0 0 0 0 0 -3.3050 -0.9537 1.3907 C 0 0 0 0 0 0 -3.1501 0.3988 1.4016 O 0 0 0 0 0 0 -4.5109 -1.5948 1.5538 C 0 0 0 0 0 0 -5.4168 -1.0155 1.7030 H 0 0 0 0 0 0 -4.5203 -2.9909 1.5201 C 0 0 0 0 0 0 -5.7206 -3.6902 1.6810 C 0 0 0 0 0 0 -6.6641 -3.1749 1.8341 H 0 0 0 0 0 0 -6.6045 -5.6532 1.7630 H 0 0 0 0 0 0 -2.2624 -7.1470 1.0801 O 0 0 0 0 0 0 -5.6952 -5.0718 1.6424 C 0 0 0 0 0 0 -4.5738 -5.7906 1.4577 N 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 9 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 30 2 0 0 0 14 28 2 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 29 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 M END > 252 > UB_MBA_61.1 > 2 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 275.263 > 5.754 > 449.395 > 70.941 > 64.781 > 313.673 > 0.000 > 780.910 > 0.000 > 4.500 > 0.0423970 > 0.0000000 > 0.9125790 > 28.094 > 8.391 > 12.118 > 7.807 > 2.117 > -2.377 > -3.965 > -4.442 > 2407.583 > 0.045 > 1278.775 > -1.608 > 8.898 > 1.743 > 0 > -0.319 > 3 > 100.000 > 0.000 > 0.000 > 55.986 > 4 > 0 > 0 > 20 > 0 > 20 > 1 > 21 > 28.462284 $$$$ UB_MBA_64 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.6926 -4.3837 0.9954 C 0 0 0 0 0 0 2.6875 -3.9529 0.9826 H 0 0 0 0 0 0 0.5494 -3.6220 0.8315 C 0 0 0 0 0 0 0.5054 -2.2681 0.6067 O 0 0 0 0 0 0 1.7476 -1.5754 0.6423 C 0 0 0 0 0 0 1.5409 -0.5120 0.4882 H 0 0 0 0 0 0 2.4063 -1.9067 -0.1672 H 0 0 0 0 0 0 2.2332 -1.6821 1.6180 H 0 0 0 0 0 0 -0.7162 -4.2469 0.8416 C 0 0 0 0 0 0 -1.7571 -3.4435 0.4367 O 0 0 0 0 0 0 -1.3695 -2.5507 0.3367 H 0 0 0 0 0 0 -0.9030 -5.6189 1.1057 C 0 0 0 0 0 0 0.2910 -6.3760 1.0908 C 0 0 0 0 0 0 1.5632 -5.7634 1.0745 C 0 0 0 0 0 0 2.4669 -6.3711 1.0813 H 0 0 0 0 0 0 -2.2284 -6.3166 1.2760 C 0 0 0 0 0 0 -2.2695 -7.7409 1.1843 C 0 0 0 0 0 0 -0.9960 -8.5420 1.4252 C 0 0 2 0 0 0 0.2520 -7.8657 0.8735 C 0 0 0 0 0 0 0.3252 -8.0356 -0.2095 H 0 0 0 0 0 0 1.1403 -8.3130 1.3363 H 0 0 0 0 0 0 -3.4980 -8.4352 1.0956 C 0 0 0 0 0 0 -3.5487 -9.9187 0.8459 C 0 0 0 0 0 0 -4.4505 -10.3502 1.2968 H 0 0 0 0 0 0 -2.3393 -10.6482 1.4043 C 0 0 0 0 0 0 -2.3347 -11.6881 1.0603 H 0 0 0 0 0 0 -2.3107 -10.6285 2.5002 H 0 0 0 0 0 0 -1.0754 -9.9859 0.9033 N 0 3 2 0 0 0 -1.1428 -9.9358 -0.1226 H 0 0 0 0 0 0 -0.8924 -8.6339 2.5165 H 0 0 0 0 0 0 -3.6157 -10.0808 -0.2373 H 0 0 0 0 0 0 0.1263 -10.8364 1.2316 C 0 0 0 0 0 0 0.9890 -10.4432 0.6900 H 0 0 0 0 0 0 -0.0712 -11.8555 0.8876 H 0 0 0 0 0 0 0.2857 -10.8129 2.3126 H 0 0 0 0 0 0 -3.4607 -5.6713 1.5816 C 0 0 0 0 0 0 -3.4166 -4.4037 2.1211 O 0 0 0 0 0 0 -4.3866 -3.4845 1.6162 C 0 0 0 0 0 0 -3.9432 -2.4839 1.6408 H 0 0 0 0 0 0 -5.2614 -3.4579 2.2717 H 0 0 0 0 0 0 -4.6741 -3.6977 0.5805 H 0 0 0 0 0 0 -4.6722 -6.3894 1.5494 C 0 0 0 0 0 0 -5.8754 -5.7942 1.8329 O 0 0 0 0 0 0 -6.2667 -6.0751 3.1790 C 0 0 0 0 0 0 -6.5308 -7.1311 3.2995 H 0 0 0 0 0 0 -7.1559 -5.4769 3.3995 H 0 0 0 0 0 0 -5.4832 -5.7937 3.8917 H 0 0 0 0 0 0 -4.6948 -7.7363 1.2122 C 0 0 0 0 0 0 -5.6497 -8.2507 1.1336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 14 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 48 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 31 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 36 37 1 0 0 0 36 42 2 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 42 43 1 0 0 0 42 48 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 28 1 M END > 253 > UB_MBA_64.1 > 0 > 1 > 0 > 0 > 0 > 4 > 0 > 2 > 341.406 > 3.119 > 577.126 > 434.735 > 27.008 > 115.383 > 0.000 > 1050.812 > 1.000 > 5.000 > 0.0092600 > 0.0086640 > 0.8661200 > 34.433 > 9.266 > 14.913 > 7.584 > 3.221 > -3.129 > -3.869 > -4.975 > 1369.880 > 0.481 > 769.073 > -3.289 > 8.487 > 0.369 > 8 > 0.352 > 3 > 100.000 > 0.000 > 0.000 > 41.212 > 5 > 0 > 1 > 17 > 0 > 17 > 4 > 25 > 0.130154 $$$$ UB_MBA_65 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 1.9145 -4.5069 1.9911 C 0 0 2 0 0 0 1.8747 -4.3360 3.4177 O 0 0 0 0 0 0 2.7645 -4.5425 3.7624 H 0 0 0 0 0 0 2.8003 -3.9940 1.5983 H 0 0 0 0 0 0 0.6509 -3.8379 1.4135 C 0 0 1 0 0 0 0.6909 -3.7814 -0.0076 O 0 0 0 0 0 0 1.3387 -3.1018 -0.2622 H 0 0 0 0 0 0 0.5909 -2.8093 1.7919 H 0 0 0 0 0 0 -0.6074 -4.5901 1.8837 C 0 0 2 0 0 0 -1.4980 -4.1504 1.4209 H 0 0 0 0 0 0 -0.7546 -4.4635 3.3031 O 0 0 0 0 0 0 0.1510 -4.3971 3.6877 H 0 0 0 0 0 0 -0.5506 -6.0733 1.5155 C 0 0 0 0 0 0 -0.5994 -6.1952 0.4260 H 0 0 0 0 0 0 -1.4283 -6.5949 1.9176 H 0 0 0 0 0 0 0.7073 -6.7518 2.0621 C 0 0 1 0 0 0 0.7764 -8.0794 1.5332 O 0 0 0 0 0 0 1.1896 -7.9646 0.6510 H 0 0 0 0 0 0 0.6386 -6.8310 3.1528 H 0 0 0 0 0 0 1.9951 -6.0101 1.6675 C 0 0 1 0 0 0 2.2258 -6.2639 0.2759 O 0 0 0 0 0 0 2.9934 -5.7376 -0.0073 H 0 0 0 0 0 0 2.8335 -6.4659 2.2078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 M END > 254 > UB_MBA_65.1 > 3 > 0 > 0 > 0 > 0 > 5 > 0 > -2 > 164.158 > 7.814 > 329.706 > 141.515 > 188.190 > 0.000 > 0.000 > 521.145 > 5.000 > 8.500 > 0.1171690 > 0.0576470 > 0.9499000 > 11.492 > 5.894 > 16.730 > 16.385 > -1.689 > -0.955 > -0.399 > -2.343 > 162.664 > -1.128 > 69.478 > -4.508 > 10.706 > -1.915 > 5 > -0.778 > 2 > 56.633 > 0.000 > 0.000 > 98.522 > 5 > 0 > 0 > 6 > 0 > 6 > 6 > 11 > 0.565634 $$$$ UB_MBA_66 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 2.1503 -5.1208 2.1956 C 0 0 1 0 0 0 2.1052 -5.2125 3.2876 H 0 0 0 0 0 0 3.5011 -4.7651 1.8635 O 0 0 0 0 0 0 3.4776 -3.8605 1.4590 H 0 0 0 0 0 0 1.1382 -4.0667 1.7240 C 0 0 1 0 0 0 1.3437 -3.8265 0.3345 O 0 0 0 0 0 0 1.3153 -3.1603 2.3117 H 0 0 0 0 0 0 -0.2086 -4.4777 1.9809 O 0 0 0 0 0 0 -0.5503 -5.7247 1.3375 C 0 0 2 0 0 0 -0.4551 -5.5974 0.2510 H 0 0 0 0 0 0 -2.0211 -6.0290 1.6399 C 0 0 0 0 0 0 -2.8445 -5.0401 1.0185 O 0 0 0 0 0 0 -3.7677 -5.2848 1.2038 H 0 0 0 0 0 0 -2.2145 -5.9929 2.7169 H 0 0 0 0 0 0 -2.3168 -7.0065 1.2475 H 0 0 0 0 0 0 0.3694 -6.8474 1.8345 C 0 0 1 0 0 0 0.0799 -8.0885 1.1904 O 0 0 0 0 0 0 0.8478 -8.6616 1.3901 H 0 0 0 0 0 0 0.2266 -7.0047 2.9113 H 0 0 0 0 0 0 1.8300 -6.4751 1.5701 C 0 0 2 0 0 0 2.6702 -7.4905 2.1370 O 0 0 0 0 0 0 1.1870 -2.4714 -0.1030 C 0 0 2 0 0 0 -0.2790 -1.9924 0.0228 C 0 0 0 0 0 0 -0.7431 -1.9144 1.3677 O 0 0 0 0 0 0 -0.9745 -2.8345 1.6309 H 0 0 0 0 0 0 -0.9457 -2.6712 -0.5227 H 0 0 0 0 0 0 -0.4028 -1.0038 -0.4310 H 0 0 0 0 0 0 3.5704 -7.1063 2.1302 H 0 0 0 0 0 0 2.0445 -6.4774 0.4944 H 0 0 0 0 0 0 1.4631 -2.4511 -1.5277 O 0 0 0 0 0 0 2.6046 -1.6129 -1.7896 C 0 0 2 0 0 0 2.3963 -1.0722 -2.7195 H 0 0 0 0 0 0 3.8362 -2.5086 -1.9678 C 0 0 0 0 0 0 3.7897 -3.1193 -3.2572 O 0 0 0 0 0 0 4.4550 -3.8283 -3.2619 H 0 0 0 0 0 0 3.8660 -3.3130 -1.2268 H 0 0 0 0 0 0 4.7597 -1.9245 -1.9148 H 0 0 0 0 0 0 2.7080 -0.6671 -0.5970 C 0 0 1 0 0 0 1.8297 0.4481 -0.7543 O 0 0 0 0 0 0 2.1301 0.9629 -1.5250 H 0 0 0 0 0 0 3.7214 -0.2775 -0.4571 H 0 0 0 0 0 0 2.2265 -1.5252 0.5612 C 0 0 2 0 0 0 1.7882 -0.9458 1.3802 H 0 0 0 0 0 0 3.3553 -2.2552 1.0958 O 0 0 0 0 0 0 3.9281 -1.5931 1.5321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 1 0 0 0 1 20 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 38 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 38 39 1 0 0 0 38 41 1 0 0 0 38 42 1 0 0 0 39 40 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 44 45 1 0 0 0 M END > 255 > UB_MBA_66.1 > 4 > 0 > 0 > 0 > 0 > 13 > 2 > -2 > 342.299 > 5.613 > 508.710 > 218.487 > 290.223 > 0.000 > 0.000 > 920.468 > 8.000 > 16.800 > 0.0342290 > 0.0934080 > 0.8995680 > 22.336 > 10.832 > 28.444 > 28.314 > -3.679 > -0.118 > -0.384 > -3.157 > 17.527 > -2.611 > 6.252 > -5.620 > 10.699 > -1.441 > 8 > -1.182 > 1 > 1.745 > 0.000 > 0.000 > 180.467 > 11 > 2 > 2 > 11 > 0 > 11 > 9 > 23 > 0.070079 $$$$ UB_MBA_67 3D Structure written by MMmdl. 73 74 0 0 1 0 999 V2000 0.3819 -4.6907 1.3047 C 0 0 0 0 0 0 -0.9233 -4.3631 0.9219 C 0 0 0 0 0 0 -1.3080 -3.0595 0.7847 O 0 0 0 0 0 0 -2.2388 -3.0127 0.5146 H 0 0 0 0 0 0 -1.8611 -5.3708 0.6719 C 0 0 0 0 0 0 -2.8783 -5.1311 0.3740 H 0 0 0 0 0 0 -1.4982 -6.7109 0.8032 C 0 0 0 0 0 0 -2.2264 -7.4945 0.6090 H 0 0 0 0 0 0 -0.2007 -7.0439 1.1837 C 0 0 0 0 0 0 0.0830 -8.0883 1.2863 H 0 0 0 0 0 0 0.7342 -6.0358 1.4330 C 0 0 0 0 0 0 1.9867 -6.4587 1.8022 O 0 0 0 0 0 0 2.9642 -5.5107 2.0650 C 0 0 0 0 0 0 4.2794 -6.1461 2.4563 C 0 0 0 0 0 0 5.4446 -5.1999 2.7720 C 0 0 0 0 0 0 6.7064 -5.9810 3.1499 C 0 0 0 0 0 0 7.8701 -5.0394 3.4651 C 0 0 0 0 0 0 9.1310 -5.8186 3.8435 C 0 0 0 0 0 0 10.2943 -4.8760 4.1574 C 0 0 0 0 0 0 11.5557 -5.6542 4.5361 C 0 0 0 0 0 0 12.7186 -4.7110 4.8495 C 0 0 0 0 0 0 13.9802 -5.4887 5.2288 C 0 0 0 0 0 0 15.1425 -4.5450 5.5431 C 0 0 0 0 0 0 16.4042 -5.3223 5.9229 C 0 0 0 0 0 0 17.5658 -4.3781 6.2405 C 0 0 0 0 0 0 18.8270 -5.1570 6.6203 C 0 0 0 0 0 0 19.9711 -4.2292 6.9202 C 0 0 0 0 0 0 20.3079 -3.6095 6.0933 H 0 0 0 0 0 0 20.5726 -4.1509 8.1178 C 0 0 0 0 0 0 21.7228 -3.2601 8.5080 C 0 0 0 0 0 0 22.2753 -2.3308 7.4216 C 0 0 0 0 0 0 23.4345 -1.4852 7.9529 C 0 0 0 0 0 0 23.9879 -0.5609 6.8799 C 0 0 0 0 0 0 24.8147 0.0336 7.2812 H 0 0 0 0 0 0 23.2173 0.1284 6.5201 H 0 0 0 0 0 0 24.3641 -1.1325 6.0254 H 0 0 0 0 0 0 24.2376 -2.1385 8.3135 H 0 0 0 0 0 0 23.0971 -0.8844 8.8056 H 0 0 0 0 0 0 21.4804 -1.6670 7.0596 H 0 0 0 0 0 0 22.6231 -2.9232 6.5661 H 0 0 0 0 0 0 22.5333 -3.9046 8.8710 H 0 0 0 0 0 0 21.3976 -2.6538 9.3628 H 0 0 0 0 0 0 20.2099 -4.7909 8.9214 H 0 0 0 0 0 0 19.1219 -5.8137 5.7931 H 0 0 0 0 0 0 18.6154 -5.8049 7.4797 H 0 0 0 0 0 0 17.2807 -3.7109 7.0639 H 0 0 0 0 0 0 17.7692 -3.7427 5.3691 H 0 0 0 0 0 0 16.6872 -5.9885 5.0988 H 0 0 0 0 0 0 16.1969 -5.9555 6.7942 H 0 0 0 0 0 0 14.8608 -3.8772 6.3664 H 0 0 0 0 0 0 15.3490 -3.9133 4.6706 H 0 0 0 0 0 0 14.2615 -6.1565 4.4054 H 0 0 0 0 0 0 13.7737 -6.1204 6.1014 H 0 0 0 0 0 0 12.4378 -4.0426 5.6727 H 0 0 0 0 0 0 12.9250 -4.0796 3.9766 H 0 0 0 0 0 0 11.8363 -6.3222 3.7126 H 0 0 0 0 0 0 11.3495 -6.2857 5.4088 H 0 0 0 0 0 0 10.0137 -4.2081 4.9810 H 0 0 0 0 0 0 10.5007 -4.2442 3.2849 H 0 0 0 0 0 0 9.4113 -6.4864 3.0197 H 0 0 0 0 0 0 8.9244 -6.4505 4.7159 H 0 0 0 0 0 0 7.5897 -4.3720 4.2892 H 0 0 0 0 0 0 8.0772 -4.4069 2.5932 H 0 0 0 0 0 0 6.9866 -6.6477 2.3252 H 0 0 0 0 0 0 6.4995 -6.6138 4.0216 H 0 0 0 0 0 0 5.1708 -4.5352 3.6006 H 0 0 0 0 0 0 5.6590 -4.5693 1.9003 H 0 0 0 0 0 0 4.5839 -6.8160 1.6415 H 0 0 0 0 0 0 4.0973 -6.7813 3.3332 H 0 0 0 0 0 0 2.7425 -4.1946 1.9749 C 0 0 0 0 0 0 3.4943 -3.4430 2.1766 H 0 0 0 0 0 0 1.4181 -3.6875 1.5831 C 0 0 0 0 0 0 1.2454 -2.4782 1.5090 O 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 72 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 70 2 0 0 0 14 15 1 0 0 0 14 68 1 0 0 0 14 69 1 0 0 0 15 16 1 0 0 0 15 66 1 0 0 0 15 67 1 0 0 0 16 17 1 0 0 0 16 64 1 0 0 0 16 65 1 0 0 0 17 18 1 0 0 0 17 62 1 0 0 0 17 63 1 0 0 0 18 19 1 0 0 0 18 60 1 0 0 0 18 61 1 0 0 0 19 20 1 0 0 0 19 58 1 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 30 31 1 0 0 0 30 41 1 0 0 0 30 42 1 0 0 0 31 32 1 0 0 0 31 39 1 0 0 0 31 40 1 0 0 0 32 33 1 0 0 0 32 37 1 0 0 0 32 38 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 70 71 1 0 0 0 70 72 1 0 0 0 72 73 2 0 0 0 M END > 256 > UB_MBA_67.1 > 6 > 0 > 0 > 0 > 0 > 18 > 0 > -2 > 426.638 > 4.346 > 952.105 > 668.593 > 92.775 > 190.737 > 0.000 > 1656.014 > 0.000 > 2.250 > 0.0114060 > 0.0000000 > 0.7109780 > 50.383 > 16.446 > 17.013 > 2.185 > 8.584 > -10.151 > -7.689 > -7.118 > 1306.502 > -1.745 > 660.467 > -0.829 > 9.255 > 0.456 > 4 > 2.059 > 1 > 100.000 > 0.000 > 0.000 > 55.449 > 3 > 1 > 1 > 10 > 0 > 10 > 0 > 31 > 4e-06 $$$$ UB_MBA_68 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 0.2665 -4.7720 1.2424 C 0 0 0 0 0 0 -1.0467 -4.4739 0.8625 C 0 0 0 0 0 0 -1.4582 -3.1795 0.7164 O 0 0 0 0 0 0 -2.3910 -3.1538 0.4504 H 0 0 0 0 0 0 -1.9650 -5.5024 0.6249 C 0 0 0 0 0 0 -2.9880 -5.2856 0.3293 H 0 0 0 0 0 0 -1.5747 -6.8337 0.7658 C 0 0 0 0 0 0 -2.2877 -7.6334 0.5813 H 0 0 0 0 0 0 -0.2692 -7.1374 1.1436 C 0 0 0 0 0 0 0.0359 -8.1750 1.2537 H 0 0 0 0 0 0 0.6463 -6.1087 1.3804 C 0 0 0 0 0 0 1.9085 -6.5032 1.7479 O 0 0 0 0 0 0 2.8677 -5.5336 1.9992 C 0 0 0 0 0 0 4.1966 -6.1391 2.3914 C 0 0 0 0 0 0 5.3422 -5.1671 2.7009 C 0 0 0 0 0 0 6.6197 -5.9198 3.0834 C 0 0 0 0 0 0 7.7636 -4.9529 3.3949 C 0 0 0 0 0 0 9.0394 -5.7048 3.7786 C 0 0 0 0 0 0 10.1826 -4.7379 4.0925 C 0 0 0 0 0 0 11.4581 -5.4899 4.4770 C 0 0 0 0 0 0 12.6004 -4.5230 4.7940 C 0 0 0 0 0 0 13.8762 -5.2749 5.1779 C 0 0 0 0 0 0 15.0179 -4.3072 5.4978 C 0 0 0 0 0 0 16.2959 -5.0623 5.8770 C 0 0 0 0 0 0 17.4415 -4.1325 6.2932 C 0 0 0 0 0 0 17.1173 -3.4962 7.1262 H 0 0 0 0 0 0 18.2689 -4.7371 6.6869 H 0 0 0 0 0 0 17.9769 -3.2820 5.1662 C 0 0 0 0 0 0 16.6077 -5.7010 5.0415 H 0 0 0 0 0 0 16.0766 -5.7304 6.7194 H 0 0 0 0 0 0 14.7206 -3.6499 6.3240 H 0 0 0 0 0 0 15.2032 -3.6696 4.6257 H 0 0 0 0 0 0 14.1749 -5.9358 4.3551 H 0 0 0 0 0 0 13.6791 -5.9115 6.0491 H 0 0 0 0 0 0 12.3033 -3.8603 5.6159 H 0 0 0 0 0 0 12.7969 -3.8879 3.9215 H 0 0 0 0 0 0 11.7554 -6.1530 3.6554 H 0 0 0 0 0 0 11.2614 -6.1245 5.3497 H 0 0 0 0 0 0 9.8865 -4.0733 4.9132 H 0 0 0 0 0 0 10.3788 -4.1048 3.2185 H 0 0 0 0 0 0 9.3352 -6.3692 2.9575 H 0 0 0 0 0 0 8.8437 -6.3381 4.6525 H 0 0 0 0 0 0 7.4687 -4.2873 4.2154 H 0 0 0 0 0 0 7.9587 -4.3207 2.5200 H 0 0 0 0 0 0 6.9142 -6.5848 2.2623 H 0 0 0 0 0 0 6.4253 -6.5524 3.9582 H 0 0 0 0 0 0 5.0547 -4.5030 3.5254 H 0 0 0 0 0 0 5.5435 -4.5376 1.8253 H 0 0 0 0 0 0 4.5139 -6.8066 1.5795 H 0 0 0 0 0 0 4.0293 -6.7736 3.2718 H 0 0 0 0 0 0 2.6192 -4.2230 1.8992 C 0 0 0 0 0 0 3.3565 -3.4548 2.0919 H 0 0 0 0 0 0 1.2834 -3.7459 1.5083 C 0 0 0 0 0 0 1.0861 -2.5411 1.4247 O 0 0 0 0 0 0 18.7455 -3.8638 4.1447 C 0 0 0 0 0 0 18.9755 -4.9239 4.1428 H 0 0 0 0 0 0 19.2066 -3.0480 3.1324 C 0 0 0 0 0 0 18.9336 -1.7011 3.1054 C 0 0 0 0 0 0 18.1844 -1.0935 4.0890 C 0 0 0 0 0 0 17.9749 -0.0306 4.0567 H 0 0 0 0 0 0 17.7029 -1.8955 5.1287 C 0 0 0 0 0 0 17.1057 -1.4371 5.9145 H 0 0 0 0 0 0 19.9594 -3.4460 2.0713 O 0 0 0 0 0 0 20.1280 -2.1949 1.3735 C 0 0 0 0 0 0 19.7158 -2.2986 0.3631 H 0 0 0 0 0 0 21.1998 -1.9790 1.2949 H 0 0 0 0 0 0 19.4799 -1.0825 2.0241 O 0 0 0 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 51 2 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 55 2 0 0 0 28 61 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 53 54 2 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 57 58 2 0 0 0 57 63 1 0 0 0 58 59 1 0 0 0 58 67 1 0 0 0 59 60 1 0 0 0 59 61 2 0 0 0 61 62 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 64 67 1 0 0 0 M END > 257 > UB_MBA_68.1 > 2 > 0 > 0 > 0 > 0 > 14 > 1 > -2 > 450.574 > 4.974 > 845.431 > 462.006 > 92.776 > 290.649 > 0.000 > 1515.710 > 0.000 > 3.750 > 0.0163210 > 0.0000000 > 0.7547990 > 48.291 > 15.320 > 17.680 > 4.967 > 7.056 > -7.995 > -7.976 > -6.886 > 1306.493 > -1.366 > 660.463 > -0.861 > 8.946 > 0.457 > 3 > 1.421 > 1 > 100.000 > 0.000 > 0.000 > 75.459 > 5 > 1 > 1 > 19 > 0 > 19 > 1 > 33 > 0.000627 $$$$ UB_MBA_69 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 12.1937 -5.0711 -0.0425 C 0 0 0 0 0 0 13.6636 -4.8440 0.1991 C 0 0 0 0 0 0 14.4708 -6.1196 0.4710 C 0 0 2 0 0 0 14.3932 -6.8335 -0.3581 H 0 0 0 0 0 0 14.1744 -6.7992 1.8101 C 0 0 2 0 0 0 15.5274 -7.3923 2.1633 C 0 0 0 0 0 0 15.6654 -7.4768 3.2457 H 0 0 0 0 0 0 15.7023 -8.3735 1.7079 H 0 0 0 0 0 0 13.0690 -7.8638 1.7572 C 0 0 0 0 0 0 12.8041 -8.5074 3.0978 C 0 0 0 0 0 0 13.3254 -8.6343 1.0184 H 0 0 0 0 0 0 12.1269 -7.4278 1.4101 H 0 0 0 0 0 0 13.9278 -6.0305 2.5557 H 0 0 0 0 0 0 13.8039 -4.1328 1.0245 H 0 0 0 0 0 0 14.0655 -4.3307 -0.6854 H 0 0 0 0 0 0 11.2434 -4.5716 0.8604 C 0 0 0 0 0 0 11.5595 -4.0124 1.7381 H 0 0 0 0 0 0 9.8779 -4.7655 0.6378 C 0 0 0 0 0 0 9.0368 -4.2232 1.5735 O 0 0 0 0 0 0 8.0363 -3.3853 0.9961 C 0 0 0 0 0 0 7.7587 -2.6373 1.7453 H 0 0 0 0 0 0 7.1396 -3.9664 0.7626 H 0 0 0 0 0 0 8.3939 -2.8509 0.1082 H 0 0 0 0 0 0 9.4586 -5.5192 -0.4626 C 0 0 0 0 0 0 8.1387 -5.8042 -0.6984 O 0 0 0 0 0 0 7.7339 -6.9113 0.1096 C 0 0 0 0 0 0 6.7010 -7.1565 -0.1552 H 0 0 0 0 0 0 7.7572 -6.6594 1.1752 H 0 0 0 0 0 0 8.3520 -7.7948 -0.0870 H 0 0 0 0 0 0 10.3923 -5.9899 -1.3869 C 0 0 0 0 0 0 10.0604 -6.5446 -2.2602 H 0 0 0 0 0 0 11.7541 -5.7655 -1.1786 C 0 0 0 0 0 0 12.4703 -6.1435 -1.9047 H 0 0 0 0 0 0 15.9310 -5.7627 0.6227 C 0 0 0 0 0 0 16.4897 -6.4788 1.6401 O 0 0 0 0 0 0 16.5441 -4.9623 -0.0662 O 0 0 0 0 0 0 13.1697 -9.8363 3.3422 C 0 0 0 0 0 0 13.6446 -10.4260 2.5606 H 0 0 0 0 0 0 12.9249 -10.4390 4.5857 C 0 0 0 0 0 0 13.3509 -11.7430 4.6644 O 0 0 0 0 0 0 12.4984 -12.6281 5.3856 C 0 0 0 0 0 0 12.6403 -13.6318 4.9726 H 0 0 0 0 0 0 11.4381 -12.3741 5.2759 H 0 0 0 0 0 0 12.7910 -12.6646 6.4389 H 0 0 0 0 0 0 12.3483 -9.6934 5.6280 C 0 0 0 0 0 0 12.2162 -10.3064 6.8454 O 0 0 0 0 0 0 11.6539 -9.5562 7.9145 C 0 0 0 0 0 0 11.6291 -10.2019 8.7976 H 0 0 0 0 0 0 10.6237 -9.2607 7.6903 H 0 0 0 0 0 0 12.2740 -8.6867 8.1562 H 0 0 0 0 0 0 11.9721 -8.3676 5.3767 C 0 0 0 0 0 0 11.5120 -7.7486 6.1404 H 0 0 0 0 0 0 12.1905 -7.7839 4.1239 C 0 0 0 0 0 0 11.8840 -6.7524 3.9607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 2 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 34 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 37 2 0 0 0 10 53 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 39 45 2 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 45 46 1 0 0 0 45 51 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 51 52 1 0 0 0 51 53 2 0 0 0 53 54 1 0 0 0 M END > 258 > UB_MBA_69.1 > 0 > 0 > 0 > 0 > 0 > 8 > 1 > 0 > 386.444 > 6.843 > 636.803 > 430.575 > 58.535 > 147.692 > 0.000 > 1199.056 > 0.000 > 6.000 > 0.0390510 > 0.0000000 > 0.8571430 > 38.106 > 10.825 > 15.792 > 6.800 > 3.964 > -3.841 > -5.321 > -4.548 > 2759.360 > -0.450 > 1481.875 > -1.310 > 9.031 > 0.175 > 7 > 0.154 > 3 > 100.000 > 0.000 > 0.000 > 69.246 > 6 > 0 > 1 > 17 > 0 > 17 > 3 > 28 > 2.732269 $$$$ UB_MBA_71 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 19.4844 -7.0432 4.0412 C 0 0 1 0 0 0 20.2244 -6.8799 4.8339 H 0 0 0 0 0 0 20.1771 -6.8255 2.7041 C 0 0 0 0 0 0 18.4279 -6.0826 4.2410 O 0 0 0 0 0 0 17.1664 -6.7665 4.2896 C 0 0 0 0 0 0 17.4012 -8.1744 3.7614 C 0 0 1 0 0 0 18.8366 -8.4167 4.1430 C 0 0 2 0 0 0 16.4383 -6.2196 3.6828 H 0 0 0 0 0 0 16.8167 -6.7503 5.3277 H 0 0 0 0 0 0 17.2552 -8.1835 2.6751 H 0 0 0 0 0 0 19.3060 -9.1860 3.5190 H 0 0 0 0 0 0 16.6315 -9.2543 4.5081 C 0 0 1 0 0 0 16.3556 -10.4746 3.6423 C 0 0 0 0 0 0 15.6702 -8.8852 4.8854 H 0 0 0 0 0 0 17.4333 -9.6021 5.6549 O 0 0 0 0 0 0 18.7022 -8.9359 5.5673 C 0 0 0 0 0 0 19.4974 -9.6441 5.8198 H 0 0 0 0 0 0 18.7138 -8.1380 6.3180 H 0 0 0 0 0 0 21.4108 -7.4596 2.4633 C 0 0 0 0 0 0 21.8288 -8.0818 3.2493 H 0 0 0 0 0 0 22.0781 -7.2992 1.2455 C 0 0 0 0 0 0 23.2750 -7.8850 0.9226 O 0 0 0 0 0 0 23.8440 -8.7831 1.8656 C 0 0 0 0 0 0 24.7661 -9.1825 1.4323 H 0 0 0 0 0 0 23.1757 -9.6281 2.0617 H 0 0 0 0 0 0 24.1102 -8.2642 2.7923 H 0 0 0 0 0 0 21.5057 -6.4744 0.2632 C 0 0 0 0 0 0 20.2670 -5.8454 0.4703 C 0 0 0 0 0 0 19.6165 -6.0231 1.6950 C 0 0 0 0 0 0 18.6621 -5.5438 1.8889 H 0 0 0 0 0 0 22.1368 -6.3385 -0.9558 O 0 0 0 0 0 0 23.0195 -5.2171 -0.9250 C 0 0 0 0 0 0 23.4998 -5.1432 -1.9053 H 0 0 0 0 0 0 23.8053 -5.3479 -0.1731 H 0 0 0 0 0 0 22.4743 -4.2842 -0.7450 H 0 0 0 0 0 0 19.7907 -5.0886 -0.5695 O 0 0 0 0 0 0 18.5331 -4.4496 -0.3953 C 0 0 0 0 0 0 18.3061 -3.9031 -1.3158 H 0 0 0 0 0 0 18.5698 -3.7220 0.4222 H 0 0 0 0 0 0 17.7350 -5.1829 -0.2391 H 0 0 0 0 0 0 15.3544 -10.3990 2.6554 C 0 0 0 0 0 0 14.8072 -9.4666 2.5512 H 0 0 0 0 0 0 15.0743 -11.4901 1.8276 C 0 0 0 0 0 0 14.1263 -11.5017 0.8370 O 0 0 0 0 0 0 13.4308 -10.2898 0.5774 C 0 0 0 0 0 0 12.7506 -10.4681 -0.2611 H 0 0 0 0 0 0 14.1205 -9.4922 0.2820 H 0 0 0 0 0 0 12.8247 -9.9916 1.4390 H 0 0 0 0 0 0 15.7983 -12.6802 2.0079 C 0 0 0 0 0 0 16.8152 -12.7763 2.9720 C 0 0 0 0 0 0 17.0798 -11.6709 3.7861 C 0 0 0 0 0 0 17.8535 -11.7163 4.5460 H 0 0 0 0 0 0 15.5562 -13.7509 1.1726 O 0 0 0 0 0 0 14.5594 -14.5984 1.7433 C 0 0 0 0 0 0 14.3948 -15.4316 1.0537 H 0 0 0 0 0 0 13.6081 -14.0693 1.8668 H 0 0 0 0 0 0 14.8891 -15.0136 2.7020 H 0 0 0 0 0 0 17.4758 -13.9763 3.0380 O 0 0 0 0 0 0 18.5224 -14.0989 3.9919 C 0 0 0 0 0 0 18.9421 -15.1053 3.8995 H 0 0 0 0 0 0 18.1408 -13.9910 5.0125 H 0 0 0 0 0 0 19.3269 -13.3839 3.7908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 7 1 0 0 0 3 19 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 12 1 0 0 0 7 11 1 0 0 0 7 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 41 2 0 0 0 13 51 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 27 28 1 0 0 0 27 31 1 0 0 0 28 29 2 0 0 0 28 36 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 43 44 1 0 0 0 43 49 2 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 49 50 1 0 0 0 49 53 1 0 0 0 50 51 2 0 0 0 50 58 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 54 57 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 59 62 1 0 0 0 M END > 259 > UB_MBA_71.1 > 2 > 0 > 0 > 0 > 0 > 6 > 0 > -2 > 446.496 > 4.956 > 714.205 > 647.030 > 0.000 > 67.174 > 0.000 > 1344.310 > 0.000 > 7.900 > 0.0182730 > 0.0000000 > 0.8247880 > 44.434 > 11.162 > 18.323 > 8.353 > 2.691 > -5.023 > -5.023 > -4.687 > 9906.038 > -2.124 > 5899.293 > -0.707 > 9.121 > -0.012 > 10 > 0.153 > 1 > 100.000 > 0.000 > 0.000 > 63.018 > 8 > 0 > 1 > 20 > 0 > 20 > 6 > 32 > 0.831491 $$$$ UB_MBA_72 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 19.9872 -7.7856 2.7459 C 0 0 0 0 0 0 21.4489 -7.5495 3.0369 C 0 0 0 0 0 0 22.3443 -7.8033 1.8209 C 0 0 2 0 0 0 22.0118 -7.1904 0.9712 H 0 0 0 0 0 0 21.7644 -8.1773 3.8804 H 0 0 0 0 0 0 21.5662 -6.5148 3.3825 H 0 0 0 0 0 0 19.2356 -6.8312 2.0506 C 0 0 0 0 0 0 19.7004 -5.9032 1.7240 H 0 0 0 0 0 0 17.8780 -7.0441 1.7750 C 0 0 0 0 0 0 17.2749 -6.0237 1.0803 O 0 0 0 0 0 0 15.9890 -5.6504 1.5688 C 0 0 0 0 0 0 15.8538 -4.5842 1.3612 H 0 0 0 0 0 0 15.8891 -5.7913 2.6511 H 0 0 0 0 0 0 15.2064 -6.1907 1.0284 H 0 0 0 0 0 0 17.2610 -8.2501 2.1477 C 0 0 0 0 0 0 15.9567 -8.4302 1.7722 O 0 0 0 0 0 0 15.3290 -9.6600 2.1111 C 0 0 0 0 0 0 14.3046 -9.6282 1.7274 H 0 0 0 0 0 0 15.2727 -9.7883 3.1970 H 0 0 0 0 0 0 15.8352 -10.5067 1.6360 H 0 0 0 0 0 0 18.0138 -9.2007 2.8479 C 0 0 0 0 0 0 17.5859 -10.1449 3.1697 H 0 0 0 0 0 0 19.3608 -8.9685 3.1481 C 0 0 0 0 0 0 19.9182 -9.7298 3.6900 H 0 0 0 0 0 0 22.3863 -9.2575 1.3809 C 0 0 0 0 0 0 21.5174 -9.5445 0.7816 H 0 0 0 0 0 0 22.4709 -9.9465 2.2291 H 0 0 0 0 0 0 23.5686 -9.3888 0.5853 O 0 0 0 0 0 0 24.4898 -8.3628 0.9655 C 0 0 2 0 0 0 24.7191 -7.7631 0.0777 H 0 0 0 0 0 0 25.6775 -8.9598 1.4506 O 0 0 0 0 0 0 26.1063 -9.3457 0.6695 H 0 0 0 0 0 0 23.8275 -7.5395 2.0745 C 0 0 1 0 0 0 24.1890 -6.0472 2.0367 C 0 0 0 0 0 0 25.6583 -5.7708 2.2377 C 0 0 0 0 0 0 23.6354 -5.5083 2.8159 H 0 0 0 0 0 0 23.8578 -5.6092 1.0859 H 0 0 0 0 0 0 24.1121 -7.9535 3.0524 H 0 0 0 0 0 0 26.2687 -6.0058 3.4727 C 0 0 0 0 0 0 25.6845 -6.3828 4.3094 H 0 0 0 0 0 0 27.6392 -5.7826 3.6459 C 0 0 0 0 0 0 28.0608 -6.0024 4.6214 H 0 0 0 0 0 0 28.4272 -5.3086 2.5901 C 0 0 0 0 0 0 29.7810 -5.1201 2.6699 O 0 0 0 0 0 0 30.4371 -5.5134 3.8682 C 0 0 0 0 0 0 31.5090 -5.3385 3.7340 H 0 0 0 0 0 0 30.2973 -6.5814 4.0657 H 0 0 0 0 0 0 30.1056 -4.9051 4.7160 H 0 0 0 0 0 0 27.8075 -5.0279 1.3609 C 0 0 0 0 0 0 28.4406 -4.5670 0.2327 O 0 0 0 0 0 0 29.3526 -3.4945 0.4537 C 0 0 0 0 0 0 29.3725 -2.8855 -0.4556 H 0 0 0 0 0 0 30.3635 -3.8818 0.6099 H 0 0 0 0 0 0 29.0477 -2.8429 1.2806 H 0 0 0 0 0 0 26.4406 -5.2811 1.1862 C 0 0 0 0 0 0 25.9913 -5.0859 0.2148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 7 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 33 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 35 39 2 0 0 0 35 55 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 41 43 2 0 0 0 43 44 1 0 0 0 43 49 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 49 50 1 0 0 0 49 55 2 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 1 0 0 0 55 56 1 0 0 0 M END > 260 > UB_MBA_72.1 > 0 > 0 > 0 > 0 > 0 > 9 > 1 > 0 > 388.460 > 4.248 > 669.144 > 467.497 > 38.435 > 163.213 > 0.000 > 1235.188 > 1.000 > 6.400 > 0.0146100 > 0.0095650 > 0.8320210 > 39.058 > 11.337 > 17.269 > 8.484 > 4.286 > -4.636 > -5.312 > -5.028 > 4279.777 > -0.349 > 2381.450 > -0.789 > 8.796 > -0.166 > 6 > 0.340 > 3 > 100.000 > 0.000 > 0.000 > 59.741 > 6 > 0 > 0 > 17 > 0 > 17 > 4 > 28 > 1.461581 $$$$ UB_MBA_73 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 22.9209 -8.3979 1.8410 C 0 0 2 0 0 0 22.3104 -7.9339 3.1879 C 0 0 0 0 0 0 22.9808 -8.1121 4.0331 H 0 0 0 0 0 0 21.3753 -8.4506 3.4222 H 0 0 0 0 0 0 22.0733 -6.8654 3.1707 H 0 0 0 0 0 0 21.9080 -8.0911 0.6990 C 0 0 0 0 0 0 22.3873 -8.2960 -0.2678 H 0 0 0 0 0 0 21.6381 -7.0290 0.6948 H 0 0 0 0 0 0 20.6156 -8.9035 0.7753 C 0 0 0 0 0 0 20.0416 -8.7566 -0.1464 H 0 0 0 0 0 0 19.9868 -8.5767 1.6095 H 0 0 0 0 0 0 20.8941 -10.3790 0.9427 C 0 0 0 0 0 0 20.2547 -11.2263 0.3207 O 0 0 0 0 0 0 21.9045 -10.7693 1.9947 C 0 0 0 0 0 0 22.1405 -11.8332 1.8714 H 0 0 0 0 0 0 21.4496 -10.6531 2.9834 H 0 0 0 0 0 0 23.1712 -9.9344 1.8265 C 0 0 2 0 0 0 23.5988 -10.2064 0.8489 H 0 0 0 0 0 0 24.2370 -10.2953 2.8468 C 0 0 0 0 0 0 24.0566 -11.1184 3.7408 O 0 0 0 0 0 0 25.5735 -9.6228 2.6432 C 0 0 0 0 0 0 26.0055 -10.0331 1.7243 H 0 0 0 0 0 0 26.2353 -9.8920 3.4740 H 0 0 0 0 0 0 26.7622 -7.4005 2.3200 C 0 0 1 0 0 0 27.4052 -7.6123 3.1884 H 0 0 0 0 0 0 26.6738 -5.8607 2.1396 C 0 0 2 0 0 0 25.4050 -8.0992 2.5721 C 0 0 1 0 0 0 24.3019 -7.6788 1.5578 C 0 0 2 0 0 0 24.6258 -8.0139 0.5618 H 0 0 0 0 0 0 25.0739 -7.7750 3.5668 H 0 0 0 0 0 0 26.4283 -5.2001 3.5113 C 0 0 0 0 0 0 27.2835 -5.3461 4.1805 H 0 0 0 0 0 0 25.5529 -5.6183 4.0176 H 0 0 0 0 0 0 26.2513 -4.1261 3.4287 H 0 0 0 0 0 0 25.8165 -5.7923 0.1298 H 0 0 0 0 0 0 25.5461 -5.4939 1.1504 C 0 0 0 0 0 0 25.4083 -4.4068 1.1187 H 0 0 0 0 0 0 24.2037 -6.1421 1.4927 C 0 0 0 0 0 0 23.4848 -5.8397 0.7241 H 0 0 0 0 0 0 23.8387 -5.7342 2.4406 H 0 0 0 0 0 0 27.5216 -7.8864 1.0814 C 0 0 0 0 0 0 26.8494 -8.1629 0.2625 H 0 0 0 0 0 0 28.1266 -8.7706 1.3108 H 0 0 0 0 0 0 28.4028 -6.7225 0.6409 C 0 0 0 0 0 0 28.1798 -6.4792 -0.4047 H 0 0 0 0 0 0 29.4615 -6.9983 0.6909 H 0 0 0 0 0 0 28.0989 -5.5351 1.5799 C 0 0 1 0 0 0 28.3405 -4.1701 0.8717 C 0 0 1 0 0 0 28.0510 -2.9612 1.7669 C 0 0 0 0 0 0 26.9755 -2.8136 1.8915 H 0 0 0 0 0 0 28.4357 -2.0373 1.3209 H 0 0 0 0 0 0 28.5034 -3.0715 2.7573 H 0 0 0 0 0 0 27.6536 -4.1013 0.0174 H 0 0 0 0 0 0 29.7671 -4.0423 0.2690 C 0 0 0 0 0 0 30.9136 -4.1376 1.2830 C 0 0 0 0 0 0 32.2840 -3.7942 0.6822 C 0 0 0 0 0 0 33.0273 -3.8341 1.4895 H 0 0 0 0 0 0 32.2599 -2.7505 0.3422 H 0 0 0 0 0 0 32.7543 -4.6875 -0.4814 C 0 0 0 0 0 0 34.1080 -4.1908 -0.9983 C 0 0 0 0 0 0 34.4410 -4.7881 -1.8538 H 0 0 0 0 0 0 34.8781 -4.2528 -0.2217 H 0 0 0 0 0 0 34.0404 -3.1484 -1.3272 H 0 0 0 0 0 0 32.0406 -4.6079 -1.3097 H 0 0 0 0 0 0 32.8643 -6.1588 -0.0802 C 0 0 0 0 0 0 31.8864 -6.5762 0.1756 H 0 0 0 0 0 0 33.5268 -6.2869 0.7825 H 0 0 0 0 0 0 33.2654 -6.7574 -0.9053 H 0 0 0 0 0 0 30.9479 -5.1370 1.7281 H 0 0 0 0 0 0 30.7349 -3.4392 2.1084 H 0 0 0 0 0 0 29.8363 -3.0804 -0.2564 H 0 0 0 0 0 0 29.8979 -4.8080 -0.5035 H 0 0 0 0 0 0 28.8014 -5.6054 2.4228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 17 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 24 41 1 0 0 0 26 31 1 0 0 0 26 36 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 38 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 47 1 0 0 0 47 48 1 0 0 0 47 73 1 0 0 0 48 49 1 0 0 0 48 53 1 0 0 0 48 54 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 1 0 0 0 54 55 1 0 0 0 54 71 1 0 0 0 54 72 1 0 0 0 55 56 1 0 0 0 55 69 1 0 0 0 55 70 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 56 59 1 0 0 0 59 60 1 0 0 0 59 64 1 0 0 0 59 65 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 60 63 1 0 0 0 65 66 1 0 0 0 65 67 1 0 0 0 65 68 1 0 0 0 M END > 261 > UB_MBA_73.1 > 0 > 0 > 0 > 0 > 0 > 5 > 2 > 0 > 400.643 > 6.729 > 690.445 > 597.451 > 92.994 > 0.000 > 0.000 > 1347.285 > 0.000 > 4.000 > 0.0336060 > 0.0000000 > 0.8544280 > 44.554 > 11.335 > 16.981 > 4.850 > 5.493 > -6.393 > -5.773 > -3.887 > 1300.290 > -0.587 > 657.074 > -2.753 > 10.468 > -0.572 > 4 > 1.247 > 1 > 100.000 > 0.000 > 0.000 > 53.895 > 2 > 1 > 1 > 17 > 0 > 17 > 15 > 29 > 0.000286 $$$$ UB_MBA_74 3D Structure written by MMmdl. 77 80 0 0 1 0 999 V2000 23.0335 -8.3871 1.8873 C 0 0 2 0 0 0 22.4360 -8.4248 3.3207 C 0 0 0 0 0 0 23.0464 -9.0031 4.0186 H 0 0 0 0 0 0 21.4459 -8.8870 3.3561 H 0 0 0 0 0 0 22.3174 -7.4132 3.7229 H 0 0 0 0 0 0 21.9490 -7.8018 0.9376 C 0 0 0 0 0 0 22.3775 -7.6226 -0.0566 H 0 0 0 0 0 0 21.6048 -6.8271 1.3035 H 0 0 0 0 0 0 20.7214 -8.7118 0.7890 C 0 0 0 0 0 0 20.0751 -8.3195 -0.0069 H 0 0 0 0 0 0 20.1002 -8.6595 1.6915 H 0 0 0 0 0 0 21.0616 -10.1715 0.4815 C 0 0 1 0 0 0 21.3539 -10.2486 -0.5727 H 0 0 0 0 0 0 22.1730 -10.7436 1.3731 C 0 0 0 0 0 0 22.4313 -11.7388 0.9846 H 0 0 0 0 0 0 21.8028 -10.9202 2.3901 H 0 0 0 0 0 0 23.4045 -9.8288 1.3602 C 0 0 1 0 0 0 23.7931 -9.7553 -0.0270 O 0 0 0 0 0 0 24.7562 -9.6282 -0.0714 H 0 0 0 0 0 0 19.8781 -10.9518 0.6435 O 0 0 0 0 0 0 20.0913 -11.8613 0.3725 H 0 0 0 0 0 0 24.6037 -10.4099 2.0670 C 0 0 0 0 0 0 24.7313 -11.4894 2.0456 H 0 0 0 0 0 0 25.5391 -9.6528 2.6673 C 0 0 0 0 0 0 26.3742 -10.1441 3.1621 H 0 0 0 0 0 0 26.8422 -7.4545 2.4887 C 0 0 1 0 0 0 27.5451 -7.7581 3.2812 H 0 0 0 0 0 0 26.8041 -5.8854 2.4814 C 0 0 2 0 0 0 25.4813 -8.1447 2.7715 C 0 0 1 0 0 0 24.3643 -7.5426 1.8517 C 0 0 2 0 0 0 24.7152 -7.6290 0.8140 H 0 0 0 0 0 0 25.2255 -7.9412 4.1662 O 0 0 0 0 0 0 24.5409 -7.2671 4.2810 H 0 0 0 0 0 0 26.8029 -5.3491 3.9290 C 0 0 0 0 0 0 27.6658 -5.7228 4.4912 H 0 0 0 0 0 0 25.9047 -5.6337 4.4801 H 0 0 0 0 0 0 26.8344 -4.2600 3.9708 H 0 0 0 0 0 0 25.7248 -5.4508 0.6360 H 0 0 0 0 0 0 25.5720 -5.3396 1.7171 C 0 0 0 0 0 0 25.4618 -4.2630 1.8912 H 0 0 0 0 0 0 24.2420 -6.0257 2.0659 C 0 0 0 0 0 0 23.4762 -5.6075 1.4040 H 0 0 0 0 0 0 23.9363 -5.7722 3.0847 H 0 0 0 0 0 0 27.4905 -7.8501 1.1555 C 0 0 0 0 0 0 26.7658 -8.1545 0.3946 H 0 0 0 0 0 0 28.1655 -8.7017 1.3002 H 0 0 0 0 0 0 28.2603 -6.6323 0.6653 C 0 0 0 0 0 0 27.8201 -6.2852 -0.2776 H 0 0 0 0 0 0 29.3042 -6.8923 0.4572 H 0 0 0 0 0 0 28.1570 -5.5491 1.7614 C 0 0 1 0 0 0 28.3835 -4.1247 1.1655 C 0 0 1 0 0 0 28.2439 -2.9846 2.1783 C 0 0 0 0 0 0 27.1962 -2.8197 2.4425 H 0 0 0 0 0 0 28.6003 -2.0352 1.7610 H 0 0 0 0 0 0 28.8080 -3.1835 3.0956 H 0 0 0 0 0 0 27.6230 -3.9407 0.3944 H 0 0 0 0 0 0 29.7215 -4.0694 0.4402 C 0 0 0 0 0 0 29.7044 -4.4500 -0.5804 H 0 0 0 0 0 0 30.8886 -3.6171 0.9314 C 0 0 0 0 0 0 30.9352 -3.2402 1.9508 H 0 0 0 0 0 0 32.2042 -3.6007 0.1767 C 0 0 2 0 0 0 32.9630 -3.2425 0.8872 H 0 0 0 0 0 0 32.1324 -2.5647 -0.9526 C 0 0 0 0 0 0 31.7156 -1.6162 -0.5941 H 0 0 0 0 0 0 31.5076 -2.9161 -1.7811 H 0 0 0 0 0 0 33.1281 -2.3429 -1.3496 H 0 0 0 0 0 0 32.6529 -5.0086 -0.3152 C 0 0 0 0 0 0 33.9921 -4.9602 -1.0616 C 0 0 0 0 0 0 34.3250 -5.9687 -1.3310 H 0 0 0 0 0 0 34.7727 -4.5002 -0.4464 H 0 0 0 0 0 0 33.9093 -4.3934 -1.9938 H 0 0 0 0 0 0 31.9047 -5.4041 -1.0145 H 0 0 0 0 0 0 32.7744 -6.0028 0.8493 C 0 0 0 0 0 0 31.8141 -6.1597 1.3498 H 0 0 0 0 0 0 33.4944 -5.6505 1.5958 H 0 0 0 0 0 0 33.1127 -6.9811 0.4905 H 0 0 0 0 0 0 28.9705 -5.7425 2.4781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 17 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 26 44 1 0 0 0 28 34 1 0 0 0 28 39 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 41 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 47 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 50 51 1 0 0 0 50 77 1 0 0 0 51 52 1 0 0 0 51 56 1 0 0 0 51 57 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 52 55 1 0 0 0 57 58 1 0 0 0 57 59 2 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 61 67 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 63 66 1 0 0 0 67 68 1 0 0 0 67 72 1 0 0 0 67 73 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 68 71 1 0 0 0 73 74 1 0 0 0 73 75 1 0 0 0 73 76 1 0 0 0 M END > 262 > UB_MBA_74.1 > 1 > 0 > 0 > 0 > 0 > 7 > 0 > -1 > 430.670 > 2.600 > 714.511 > 575.523 > 87.912 > 51.076 > 0.000 > 1423.090 > 3.000 > 3.200 > 0.0047500 > 0.0077570 > 0.8563360 > 46.791 > 12.990 > 21.333 > 8.386 > 5.917 > -6.513 > -6.479 > -4.100 > 1452.895 > -0.658 > 740.808 > -2.288 > 9.897 > -0.553 > 5 > 1.378 > 1 > 100.000 > 0.000 > 0.000 > 52.352 > 3 > 1 > 1 > 17 > 0 > 17 > 15 > 31 > 0.000682 $$$$ ZNT3_25 3D Structure written by MMmdl. 78 82 0 0 1 0 999 V2000 1.3429 -3.0440 0.0161 C 0 0 0 0 0 0 1.7898 -2.7225 -0.9229 H 0 0 0 0 0 0 -0.0483 -3.1132 0.1114 C 0 0 0 0 0 0 -0.6642 -2.8501 -0.7448 H 0 0 0 0 0 0 -0.6465 -3.5171 1.3025 C 0 0 0 0 0 0 -1.7295 -3.5672 1.3765 H 0 0 0 0 0 0 0.1444 -3.8659 2.3959 C 0 0 0 0 0 0 -0.3396 -4.1889 3.3129 H 0 0 0 0 0 0 1.5354 -3.8007 2.2924 C 0 0 0 0 0 0 2.3109 -4.1737 3.3605 O 0 0 0 0 0 0 1.7164 -4.3667 4.1128 H 0 0 0 0 0 0 2.1587 -3.3702 1.1119 C 0 0 0 0 0 0 3.6628 -3.2390 0.9835 C 0 0 0 0 0 0 4.2576 -2.0750 1.7577 C 0 0 0 0 0 0 3.9446 -3.1475 -0.0742 H 0 0 0 0 0 0 4.1311 -4.1851 1.2849 H 0 0 0 0 0 0 4.3259 -0.7883 1.1953 C 0 0 0 0 0 0 3.8246 -0.6272 -0.0747 O 0 0 0 0 0 0 2.6204 0.1427 -0.0742 C 0 0 0 0 0 0 2.0478 -0.1315 -0.9652 H 0 0 0 0 0 0 2.8458 1.2091 -0.1452 H 0 0 0 0 0 0 1.9970 -0.0528 0.8061 H 0 0 0 0 0 0 4.9387 0.2677 1.8938 C 0 0 0 0 0 0 5.3935 0.0689 3.2095 C 0 0 0 0 0 0 5.9773 1.1284 3.8509 O 0 0 0 0 0 0 6.1316 0.9216 4.7860 H 0 0 0 0 0 0 5.2841 -1.1886 3.8292 C 0 0 0 0 0 0 5.7373 -1.4559 5.2562 C 0 0 0 0 0 0 5.6857 -2.5206 5.5127 H 0 0 0 0 0 0 6.8115 -1.2251 5.2844 H 0 0 0 0 0 0 4.7528 -2.2465 3.0626 C 0 0 0 0 0 0 4.7143 -3.4922 3.6394 O 0 0 0 0 0 0 3.8287 -3.8796 3.4380 H 0 0 0 0 0 0 5.1616 1.5653 1.2058 C 0 0 0 0 0 0 4.7221 2.8381 1.9134 C 0 0 0 0 0 0 5.5516 3.2139 2.5211 H 0 0 0 0 0 0 3.8919 2.5786 2.5819 H 0 0 0 0 0 0 4.2201 3.9136 0.9450 C 0 0 0 0 0 0 3.4965 4.5513 1.4702 H 0 0 0 0 0 0 3.6650 3.4658 0.1118 H 0 0 0 0 0 0 5.3118 4.8095 0.4070 C 0 0 0 0 0 0 5.6735 1.5611 0.0896 O 0 0 0 0 0 0 5.7807 5.8916 1.1657 C 0 0 0 0 0 0 5.3633 6.0946 2.1490 H 0 0 0 0 0 0 6.7860 6.7244 0.6689 C 0 0 0 0 0 0 7.1407 7.5610 1.2647 H 0 0 0 0 0 0 7.3348 6.4834 -0.5894 C 0 0 0 0 0 0 8.1168 7.1311 -0.9763 H 0 0 0 0 0 0 6.8814 5.4067 -1.3493 C 0 0 0 0 0 0 7.3120 5.2107 -2.3275 H 0 0 0 0 0 0 5.8756 4.5743 -0.8538 C 0 0 0 0 0 0 5.5404 3.7316 -1.4551 H 0 0 0 0 0 0 5.8227 -0.0275 7.3131 C 0 0 0 0 0 0 6.9068 -0.0288 7.2154 H 0 0 0 0 0 0 5.0143 -0.7081 6.3749 C 0 0 0 0 0 0 5.2625 0.6386 8.3988 C 0 0 0 0 0 0 6.1070 1.2554 9.2761 O 0 0 0 0 0 0 5.5939 1.5979 10.0278 H 0 0 0 0 0 0 3.8898 0.6601 8.5783 C 0 0 0 0 0 0 3.4355 1.1821 9.4148 H 0 0 0 0 0 0 3.0724 -0.0155 7.6691 C 0 0 0 0 0 0 1.9989 0.0138 7.8410 H 0 0 0 0 0 0 3.6080 -0.7341 6.5780 C 0 0 0 0 0 0 2.6854 -1.4870 5.6309 C 0 0 0 0 0 0 1.3007 -1.8586 6.1221 C 0 0 0 0 0 0 3.1668 -2.4266 5.3508 H 0 0 0 0 0 0 2.5797 -0.8934 4.7143 H 0 0 0 0 0 0 0.2023 -1.0419 5.8085 C 0 0 0 0 0 0 0.3394 -0.1441 5.2093 H 0 0 0 0 0 0 -1.0772 -1.3656 6.2645 C 0 0 0 0 0 0 -1.9202 -0.7247 6.0183 H 0 0 0 0 0 0 -1.2759 -2.5076 7.0390 C 0 0 0 0 0 0 -2.2729 -2.7551 7.3958 H 0 0 0 0 0 0 -0.1970 -3.3325 7.3556 C 0 0 0 0 0 0 -0.3709 -4.2220 7.9540 H 0 0 0 0 0 0 1.0793 -3.0064 6.8950 C 0 0 0 0 0 0 2.1381 -3.8226 7.1798 O 0 0 0 0 0 0 1.8708 -4.4610 7.8625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 12 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 17 2 0 0 0 14 31 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 31 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 55 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 34 42 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 41 43 2 0 0 0 41 51 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 45 46 1 0 0 0 45 47 2 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 53 55 2 0 0 0 53 56 1 0 0 0 55 63 1 0 0 0 56 57 1 0 0 0 56 59 2 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 61 62 1 0 0 0 61 63 2 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 64 67 1 0 0 0 65 68 2 0 0 0 65 76 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 70 71 1 0 0 0 70 72 2 0 0 0 72 73 1 0 0 0 72 74 1 0 0 0 74 75 1 0 0 0 74 76 2 0 0 0 76 77 1 0 0 0 77 78 1 0 0 0 M END > 263 > ZNT3_25.1 > 6 > 0 > 0 > 0 > 0 > 16 > 0 > -2 > 590.671 > 12.204 > 851.096 > 153.150 > 155.844 > 542.101 > 0.000 > 1701.453 > 4.000 > 5.500 > 0.0875280 > 0.0129250 > 0.8098410 > 56.842 > 19.695 > 29.437 > 14.261 > 6.647 > -6.546 > -10.496 > -7.194 > 329.630 > -1.985 > 149.071 > -0.946 > 9.033 > 0.168 > 11 > 1.228 > 1 > 85.015 > 0.000 > 0.000 > 116.320 > 7 > 2 > 2 > 30 > 0 > 30 > 0 > 44 > 0.019013 $$$$ SA149_23 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.9756 0.4626 -0.4717 C 0 0 0 0 0 0 -0.3387 0.8719 -0.7413 C 0 0 0 0 0 0 -0.5686 1.9234 -0.8991 H 0 0 0 0 0 0 -1.3608 -0.0697 -0.8006 C 0 0 0 0 0 0 -2.3810 0.2432 -1.0052 H 0 0 0 0 0 0 -1.0684 -1.4116 -0.5851 C 0 0 0 0 0 0 -1.8642 -2.1520 -0.6157 H 0 0 0 0 0 0 0.2478 -1.8133 -0.3231 C 0 0 0 0 0 0 0.4131 -2.8707 -0.1377 H 0 0 0 0 0 0 1.3049 -0.8871 -0.2774 C 0 0 0 0 0 0 2.6476 -1.2411 -0.0320 N 0 0 0 0 0 0 3.0272 -2.6538 -0.1309 C 0 0 0 0 0 0 2.4174 -3.2007 -0.8588 H 0 0 0 0 0 0 2.9376 -3.1443 0.8443 H 0 0 0 0 0 0 4.0506 -2.7810 -0.5021 H 0 0 0 0 0 0 3.6368 -0.2861 0.3062 C 0 0 0 0 0 0 3.3717 1.0874 0.1332 C 0 0 0 0 0 0 2.0444 1.4797 -0.3933 C 0 0 0 0 0 0 1.7901 2.6214 -0.7625 O 0 0 0 0 0 0 4.8944 -0.6528 0.8386 C 0 0 0 0 0 0 5.0984 -1.7018 1.0191 H 0 0 0 0 0 0 5.8795 0.2918 1.1659 C 0 0 0 0 0 0 7.1240 -0.0280 1.6368 O 0 0 0 0 0 0 7.4866 -1.4016 1.7042 C 0 0 0 0 0 0 8.5275 -1.4562 2.0375 H 0 0 0 0 0 0 7.4267 -1.8779 0.7201 H 0 0 0 0 0 0 6.8752 -1.9324 2.4411 H 0 0 0 0 0 0 5.5863 1.6475 0.9940 C 0 0 0 0 0 0 6.4403 2.6961 1.2555 O 0 0 0 0 0 0 7.1351 2.6064 2.4980 C 0 0 0 0 0 0 7.3291 3.6275 2.8410 H 0 0 0 0 0 0 8.1043 2.1194 2.3565 H 0 0 0 0 0 0 6.5487 2.1030 3.2749 H 0 0 0 0 0 0 4.3463 2.0351 0.4643 C 0 0 0 0 0 0 4.1267 3.3814 0.3138 O 0 0 0 0 0 0 4.9624 3.8168 0.5726 H 0 0 0 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 29 1 0 0 0 28 34 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 M END > 264 > SA149_23.1 > 0 > 0 > 0 > 0 > 0 > 3 > 0 > 0 > 285.299 > 7.813 > 506.983 > 239.033 > 78.407 > 189.543 > 0.000 > 882.816 > 0.000 > 3.750 > 0.0691520 > 0.0000000 > 0.8778460 > 29.060 > 8.378 > 12.119 > 5.794 > 2.908 > -3.440 > -4.231 > -4.412 > 1788.000 > -0.296 > 927.106 > -2.009 > 8.180 > 0.397 > 5 > 0.050 > 3 > 100.000 > 0.000 > 0.000 > 61.348 > 5 > 0 > 0 > 14 > 0 > 14 > 0 > 21 > 1.185405 $$$$ NONAME 3D Structure written by MMmdl. 12 12 0 0 1 0 999 V2000 11.9608 -0.7226 -0.0812 C 0 0 0 0 0 0 12.8902 -0.8369 0.4706 H 0 0 0 0 0 0 11.0569 0.2801 0.2721 C 0 0 0 0 0 0 11.2800 0.9461 1.1010 H 0 0 0 0 0 0 9.8659 0.4283 -0.4395 C 0 0 0 0 0 0 9.1593 1.2068 -0.1626 H 0 0 0 0 0 0 9.5764 -0.4283 -1.5018 C 0 0 0 0 0 0 8.6471 -0.3128 -2.0531 H 0 0 0 0 0 0 10.4797 -1.4313 -1.8548 C 0 0 0 0 0 0 10.2565 -2.0971 -2.6840 H 0 0 0 0 0 0 11.6723 -1.5778 -1.1451 C 0 0 0 0 0 0 12.3777 -2.3568 -1.4221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 11 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 M END > 265 > SA149_23.2 > 13 > 0 > 0 > 0 > 0 > 0 > 0 > 1 > 78.113 > 0.001 > 265.351 > 0.000 > 0.000 > 265.351 > 0.000 > 378.963 > 0.000 > 0.000 > 0.0000000 > 0.0000000 > 0.9544260 > 11.546 > 3.759 > 2.961 > 1.157 > 2.130 > -1.641 > -1.702 > -3.535 > 9906.038 > 0.192 > 5899.293 > -0.585 > 9.729 > -0.375 > 0 > -0.282 > 3 > 100.000 > 0.000 > 0.000 > 0.000 > 0 > 0 > 0 > 6 > 0 > 6 > 0 > 6 > 403.526287 $$$$