@MOLECULE LEDOCK_2644 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C6 246.8250 249.2130 261.1800 C.ar 0 LIG0 0.0350 2 C7 245.4410 249.4110 261.2850 C.ar 0 LIG0 0.0060 3 C8 244.9010 249.9290 262.4380 C.ar 0 LIG0 0.0371 4 C9 245.7230 250.2630 263.5080 C.ar 0 LIG0 0.1430 5 C12 247.1100 250.0710 263.4160 C.ar 0 LIG0 0.0873 6 C24 247.6600 249.5510 262.2490 C.ar 0 LIG0 0.0104 7 C13 247.9840 250.4260 264.5510 C.2 0 LIG0 0.2487 8 O14 248.1020 249.6630 265.4900 O.2 0 LIG0 -0.2700 9 N15 248.6510 251.5970 264.5460 N.am 0 LIG0 -0.3029 10 H37 248.5570 252.2070 263.7980 H 0 LIG0 0.1497 11 C16 249.5190 251.9490 265.6730 C.3 0 LIG0 0.0689 12 C17 250.9820 251.8850 265.2300 C.3 0 LIG0 -0.0381 13 C18 251.3990 253.2080 264.5530 C.3 0 LIG0 -0.0213 14 C19 252.3390 252.7920 263.4040 C.3 0 LIG0 -0.0248 15 C20 252.4130 251.2510 263.4830 C.3 0 LIG0 -0.0773 16 N21 251.1590 250.8530 264.1760 N.4 0 LIG0 0.3893 17 H47 250.3830 250.8670 263.5340 H 0 LIG0 -0.0795 18 C22 251.3090 249.5220 264.7800 C.3 0 LIG0 -0.0773 19 C23 251.0490 248.4500 263.7220 C.3 0 LIG0 -0.0250 20 O10 245.1840 250.7740 264.6420 O.3 0 LIG0 -0.4713 21 C11 244.7760 252.1440 264.6050 C.3 0 LIG0 0.2525 22 C4 247.3990 248.6600 259.9460 C.2 0 LIG0 0.1730 23 O5 247.6380 249.3880 259.0090 O.2 0 LIG0 -0.2913 24 C3 247.6930 247.1850 259.8490 C.3 0 LIG0 0.0692 25 C2 246.5460 246.4830 259.1200 C.3 0 LIG0 0.0081 26 C1 246.2220 245.1640 259.8250 C.3 0 LIG0 0.0005 @BOND 1 23 22 2 2 25 26 1 3 25 24 1 4 24 22 1 5 22 1 1 6 1 2 ar 7 1 6 ar 8 2 3 ar 9 6 5 ar 10 3 4 ar 11 14 15 1 12 14 13 1 13 5 4 ar 14 5 7 1 15 15 16 1 16 4 20 1 17 17 16 1 18 19 18 1 19 10 9 1 20 16 18 1 21 16 12 1 22 9 7 am 23 9 11 1 24 7 8 2 25 13 12 1 26 21 20 1 27 12 11 1 @MOLECULE LEDOCK_4001 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C12 246.7370 249.2890 260.5960 C.2 0 LIG0 0.3538 2 O13 245.8130 249.8330 260.0400 O.2 0 LIG0 -0.2462 3 C2 247.1020 247.8700 260.2370 C.3 0 LIG0 0.2212 4 C1 247.6270 247.8280 258.8010 C.3 0 LIG0 0.0553 5 C3 248.1860 247.3670 261.1920 C.3 0 LIG0 0.0553 6 O4 245.9460 247.0400 260.3480 O.3 0 LIG0 -0.4720 7 C5 245.9410 245.8880 259.6280 C.ar 0 LIG0 0.1390 8 C6 245.2130 245.8070 258.4500 C.ar 0 LIG0 0.0378 9 C7 245.2100 244.6350 257.7190 C.ar 0 LIG0 0.0145 10 C8 245.9320 243.5400 258.1620 C.ar 0 LIG0 0.0579 11 Cl9 245.9270 242.0680 257.2430 Cl 0 LIG0 -0.0822 12 C10 246.6590 243.6180 259.3370 C.ar 0 LIG0 0.0145 13 C11 246.6690 244.7910 260.0680 C.ar 0 LIG0 0.0378 14 O14 247.4390 249.9470 261.5320 O.3 0 LIG0 -0.4395 15 C15 247.0010 249.8010 262.9080 C.3 0 LIG0 0.2540 16 C16 248.1690 250.0310 263.8340 C.ar 0 LIG0 0.1024 17 C17 248.0730 250.9840 264.8290 C.ar 0 LIG0 0.0184 18 C18 249.1520 251.1880 265.6760 C.ar 0 LIG0 0.0026 19 C19 250.2910 250.4180 265.4910 C.ar 0 LIG0 0.0172 20 C20 250.3140 249.4870 264.4710 C.ar 0 LIG0 0.0882 21 N23 249.2690 249.3190 263.6850 N.ar 0 LIG0 -0.2478 22 C21 251.5470 248.6470 264.2580 C.3 0 LIG0 0.1829 23 O22 251.4030 247.4050 264.9490 O.3 0 LIG0 -0.3760 24 H41 251.0630 247.4930 265.8510 H 0 LIG0 0.2110 @BOND 1 11 10 1 2 9 10 ar 3 9 8 ar 4 10 12 ar 5 8 7 ar 6 4 3 1 7 12 13 ar 8 7 13 ar 9 7 6 1 10 2 1 2 11 3 6 1 12 3 1 1 13 3 5 1 14 1 14 1 15 14 15 1 16 15 16 1 17 21 16 ar 18 21 20 ar 19 16 17 ar 20 22 20 1 21 22 23 1 22 20 19 ar 23 17 18 ar 24 23 24 1 25 19 18 ar @MOLECULE LEDOCK_1178 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C9 247.1650 249.9550 263.3030 C.ar 0 LIG0 0.1347 2 C10 246.5320 250.0920 264.5300 C.ar 0 LIG0 0.0366 3 C11 245.1530 250.0590 264.6020 C.ar 0 LIG0 0.0031 4 C12 244.4030 249.8920 263.4510 C.ar 0 LIG0 -0.0001 5 C13 245.0330 249.7550 262.2270 C.ar 0 LIG0 -0.0009 6 C14 246.4100 249.7860 262.1510 C.ar 0 LIG0 0.0162 7 O8 248.5220 249.9850 263.2310 O.3 0 LIG0 -0.4780 8 C7 249.1970 250.8950 264.1010 C.3 0 LIG0 0.1828 9 C6 250.3760 250.1830 264.7700 C.3 0 LIG0 -0.0292 10 N3 251.5880 250.3790 263.9630 N.4 0 LIG0 0.3894 11 H27 251.3620 250.2670 262.9850 H 0 LIG0 -0.0796 12 C2 252.1160 251.7290 264.1940 C.3 0 LIG0 -0.0773 13 C1 252.7130 252.2730 262.8940 C.3 0 LIG0 -0.0250 14 C4 252.5980 249.3850 264.3490 C.3 0 LIG0 -0.0773 15 C5 251.9360 248.0140 264.4900 C.3 0 LIG0 -0.0250 16 C15 247.0960 249.6380 260.8180 C.3 0 LIG0 0.0557 17 C16 246.8070 248.2710 260.2520 C.ar 0 LIG0 -0.0177 18 C17 245.5980 248.0210 259.6320 C.ar 0 LIG0 -0.0039 19 C18 245.3340 246.7670 259.1140 C.ar 0 LIG0 -0.0003 20 C19 246.2770 245.7630 259.2180 C.ar 0 LIG0 -0.0000 21 C20 247.4870 246.0130 259.8380 C.ar 0 LIG0 -0.0003 22 C21 247.7540 247.2690 260.3510 C.ar 0 LIG0 -0.0039 @BOND 1 19 20 ar 2 19 18 ar 3 20 21 ar 4 18 17 ar 5 21 22 ar 6 17 22 ar 7 17 16 1 8 16 6 1 9 6 5 ar 10 6 1 ar 11 5 4 ar 12 13 12 1 13 11 10 1 14 7 1 1 15 7 8 1 16 1 2 ar 17 4 3 ar 18 10 12 1 19 10 14 1 20 10 9 1 21 8 9 1 22 14 15 1 23 2 3 ar @MOLECULE LEDOCK_1615 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C10 246.8690 249.4800 262.0670 C.ar 0 LIG0 0.1864 2 N11 246.2230 249.5390 263.1960 N.ar 0 LIG0 -0.2201 3 C12 247.0820 249.8670 264.1960 C.ar 0 LIG0 0.0990 4 C13 246.9300 250.0600 265.5710 C.ar 0 LIG0 0.0206 5 C14 248.0100 250.3990 266.3340 C.ar 0 LIG0 0.0016 6 C15 249.2620 250.5560 265.7580 C.ar 0 LIG0 0.0016 7 C16 249.4370 250.3710 264.4020 C.ar 0 LIG0 0.0186 8 C17 248.3490 250.0260 263.6120 C.ar 0 LIG0 0.0760 9 N18 248.1820 249.7740 262.2640 N.ar 0 LIG0 -0.3313 10 H29 248.8730 249.8020 261.5830 H 0 LIG0 0.1679 11 S2 246.1460 249.0840 260.5110 S.3 0 LIG0 0.0395 12 O1 245.0860 248.2050 260.8650 O.3 0 LIG0 -0.1532 13 C3 247.4570 248.1460 259.6790 C.3 0 LIG0 0.1310 14 C4 247.0500 246.6970 259.5750 C.ar 0 LIG0 0.0719 15 C5 246.4480 246.2400 258.4190 C.ar 0 LIG0 0.0157 16 C6 246.0830 244.9040 258.3310 C.ar 0 LIG0 0.0028 17 C7 246.3280 244.0800 259.4170 C.ar 0 LIG0 0.0207 18 C8 246.9360 244.6100 260.5420 C.ar 0 LIG0 0.0985 19 N9 247.2740 245.8840 260.5870 N.ar 0 LIG0 -0.2472 @BOND 1 16 15 ar 2 16 17 ar 3 15 14 ar 4 17 18 ar 5 14 13 1 6 14 19 ar 7 13 11 1 8 11 12 1 9 11 1 1 10 18 19 ar 11 10 9 1 12 1 9 ar 13 1 2 ar 14 9 8 ar 15 2 3 ar 16 8 3 ar 17 8 7 ar 18 3 4 ar 19 7 6 ar 20 4 5 ar 21 6 5 ar @MOLECULE LEDOCK_1614 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C10 246.8650 249.5110 262.1120 C.ar 0 LIG0 0.1864 2 N11 246.2400 249.5580 263.2520 N.ar 0 LIG0 -0.2201 3 C12 247.1210 249.8510 264.2430 C.ar 0 LIG0 0.0990 4 C13 246.9960 250.0180 265.6250 C.ar 0 LIG0 0.0206 5 C14 248.0950 250.3260 266.3750 C.ar 0 LIG0 0.0016 6 C15 249.3390 250.4760 265.7800 C.ar 0 LIG0 0.0016 7 C16 249.4860 250.3150 264.4180 C.ar 0 LIG0 0.0186 8 C17 248.3800 250.0030 263.6400 C.ar 0 LIG0 0.0760 9 N18 248.1860 249.7810 262.2910 N.ar 0 LIG0 -0.3313 10 H29 248.8650 249.8120 261.5990 H 0 LIG0 0.1679 11 S2 246.1090 249.1570 260.5600 S.3 0 LIG0 0.0395 12 O1 245.0570 248.2690 260.9120 O.3 0 LIG0 -0.1532 13 C3 247.4030 248.2430 259.6750 C.3 0 LIG0 0.1310 14 C4 246.9150 246.8490 259.3720 C.ar 0 LIG0 0.0719 15 C5 246.1740 246.6190 258.2270 C.ar 0 LIG0 0.0157 16 C6 245.7360 245.3310 257.9550 C.ar 0 LIG0 0.0028 17 C7 246.0510 244.3240 258.8520 C.ar 0 LIG0 0.0207 18 C8 246.7960 244.6300 259.9750 C.ar 0 LIG0 0.0985 19 N9 247.2010 245.8630 260.2000 N.ar 0 LIG0 -0.2472 @BOND 1 16 15 ar 2 16 17 ar 3 15 14 ar 4 17 18 ar 5 14 13 1 6 14 19 ar 7 13 11 1 8 18 19 ar 9 11 12 1 10 11 1 1 11 10 9 1 12 1 9 ar 13 1 2 ar 14 9 8 ar 15 2 3 ar 16 8 3 ar 17 8 7 ar 18 3 4 ar 19 7 6 ar 20 4 5 ar 21 6 5 ar @MOLECULE LEDOCK_3665 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N14 247.9500 249.3370 261.7800 N.4 0 LIG0 0.3878 2 H36 248.2260 250.2050 261.3430 H 0 LIG0 -0.0842 3 H37 248.7560 248.7350 261.8650 H 0 LIG0 -0.0842 4 C2 246.9290 248.6770 260.9570 C.3 0 LIG0 -0.0574 5 C1 245.9160 249.7160 260.4720 C.3 0 LIG0 -0.0231 6 C3 247.5960 248.0130 259.7500 C.3 0 LIG0 0.0050 7 C4 246.8580 246.7460 259.4030 C.ar 0 LIG0 -0.0243 8 C5 247.0060 245.6220 260.1940 C.ar 0 LIG0 -0.0044 9 C6 246.3290 244.4590 259.8750 C.ar 0 LIG0 -0.0004 10 C7 245.5060 244.4200 258.7660 C.ar 0 LIG0 0.0038 11 C8 245.3590 245.5450 257.9740 C.ar 0 LIG0 0.0711 12 C13 246.0310 246.7080 258.2960 C.ar 0 LIG0 -0.0005 13 C9 244.4620 245.5020 256.7640 C.3 0 LIG0 0.4186 14 F10 243.4360 246.4420 256.9100 F 0 LIG0 -0.1659 15 F11 243.9100 244.2240 256.6380 F 0 LIG0 -0.1659 16 F12 245.2090 245.8030 255.6200 F 0 LIG0 -0.1659 17 C15 247.4010 249.6120 263.1140 C.3 0 LIG0 -0.0333 18 C16 248.3140 250.5970 263.8490 C.3 0 LIG0 0.1857 19 O17 248.1910 250.3950 265.2810 O.3 0 LIG0 -0.4478 20 C18 249.3210 250.1090 265.9570 C.2 0 LIG0 0.3411 21 O19 249.2620 249.7800 267.1250 O.2 0 LIG0 -0.2449 22 C20 250.6290 250.1960 265.2780 C.ar 0 LIG0 0.0756 23 C21 251.1600 251.4420 264.9370 C.ar 0 LIG0 0.0064 24 C22 252.3830 251.5170 264.3030 C.ar 0 LIG0 0.0002 25 C23 253.0850 250.3610 264.0070 C.ar 0 LIG0 0.0000 26 C24 252.5650 249.1240 264.3430 C.ar 0 LIG0 0.0002 27 C25 251.3430 249.0340 264.9770 C.ar 0 LIG0 0.0064 @BOND 1 16 13 1 2 15 13 1 3 13 14 1 4 13 11 1 5 11 12 ar 6 11 10 ar 7 12 7 ar 8 10 9 ar 9 7 6 1 10 7 8 ar 11 6 4 1 12 9 8 ar 13 5 4 1 14 4 1 1 15 2 1 1 16 1 3 1 17 1 17 1 18 17 18 1 19 18 19 1 20 25 24 ar 21 25 26 ar 22 24 23 ar 23 26 27 ar 24 23 22 ar 25 27 22 ar 26 22 20 1 27 19 20 1 28 20 21 2 @MOLECULE LEDOCK_4282 23 26 0 0 0 SMALL GASTEIGER @ATOM 1 C9 245.5970 249.6000 260.2470 C.3 0 LIG0 0.1514 2 C8 245.6120 249.7910 261.7420 C.ar 0 LIG0 0.0057 3 C7 244.4140 249.9190 262.4340 C.ar 0 LIG0 -0.0004 4 C6 244.4030 250.0870 263.7870 C.ar 0 LIG0 0.0222 5 C5 245.6130 250.1440 264.4940 C.ar 0 LIG0 0.1217 6 N4 245.9080 250.3020 265.7990 N.ar 0 LIG0 -0.1288 7 C23 246.8240 250.0200 263.7930 C.ar 0 LIG0 0.0986 8 N3 247.1830 250.2890 265.9720 N.ar 0 LIG0 -0.0638 9 N2 247.8210 250.1130 264.7350 N.ar 0 LIG0 -0.2297 10 C1 249.2640 250.0430 264.4950 C.3 0 LIG0 0.1555 11 C22 246.8140 249.8440 262.4130 C.ar 0 LIG0 0.0183 12 C10 245.9740 248.1780 259.9190 C.ar 0 LIG0 0.0041 13 C11 247.2310 247.7040 260.2450 C.ar 0 LIG0 -0.0012 14 C12 247.5760 246.4000 259.9430 C.ar 0 LIG0 0.0111 15 C13 246.6650 245.5700 259.3140 C.ar 0 LIG0 0.0577 16 Cl14 247.0990 243.9310 258.9360 Cl 0 LIG0 -0.0822 17 C15 245.4080 246.0450 258.9890 C.ar 0 LIG0 0.0111 18 C16 245.0630 247.3500 259.2910 C.ar 0 LIG0 -0.0012 19 N17 244.2540 249.8810 259.7330 N.ar 0 LIG0 -0.2235 20 C18 243.4280 249.0130 259.1240 C.ar 0 LIG0 0.1978 21 N19 242.3260 249.6490 258.8180 N.ar 0 LIG0 -0.2007 22 C20 242.4140 250.9190 259.2070 C.ar 0 LIG0 0.2210 23 N21 243.5780 251.1100 259.7750 N.ar 0 LIG0 -0.1446 @BOND 1 21 20 ar 2 21 22 ar 3 16 15 1 4 17 18 ar 5 17 15 ar 6 20 19 ar 7 22 23 ar 8 18 12 ar 9 15 14 ar 10 19 23 ar 11 19 1 1 12 12 13 ar 13 12 1 1 14 14 13 ar 15 1 2 1 16 2 11 ar 17 2 3 ar 18 11 7 ar 19 3 4 ar 20 4 5 ar 21 7 5 ar 22 7 9 ar 23 5 6 ar 24 10 9 1 25 9 8 ar 26 6 8 ar @MOLECULE LEDOCK_1168 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C4 247.3910 249.3040 262.2280 C.3 0 LIG0 0.0944 2 N3 248.7940 249.3610 262.6470 N.am 0 LIG0 -0.3005 3 C2 249.1030 249.6160 263.9340 C.2 0 LIG0 0.2474 4 O1 248.2160 249.8000 264.7460 O.2 0 LIG0 -0.2701 5 H21 249.5000 249.2130 261.9990 H 0 LIG0 0.1498 6 C15 250.5160 249.6740 264.3580 C.ar 0 LIG0 0.0725 7 C16 251.0810 250.8810 264.7900 C.ar 0 LIG0 0.0077 8 C17 252.4080 250.8790 265.1840 C.ar 0 LIG0 0.0208 9 C18 253.1300 249.7010 265.1270 C.ar 0 LIG0 0.0989 10 N19 252.5730 248.5810 264.7120 N.ar 0 LIG0 -0.2422 11 C20 251.3130 248.5290 264.3330 C.ar 0 LIG0 0.1034 12 C5 247.2730 249.7780 260.7780 C.3 0 LIG0 0.0491 13 C6 246.3790 248.8380 260.0120 C.ar 0 LIG0 -0.0021 14 C7 245.2170 249.1480 259.4190 C.ar 0 LIG0 0.0681 15 N8 244.6890 248.0390 258.8160 N.ar 0 LIG0 -0.3523 16 C9 245.5170 246.9570 259.0210 C.ar 0 LIG0 0.0563 17 H27 243.8550 248.0160 258.3220 H 0 LIG0 0.1660 18 C10 245.4590 245.6200 258.6410 C.ar 0 LIG0 0.0170 19 C14 246.6110 247.4100 259.7780 C.ar 0 LIG0 0.0131 20 C11 246.4680 244.7590 259.0110 C.ar 0 LIG0 0.0015 21 C12 247.5460 245.2110 259.7590 C.ar 0 LIG0 0.0001 22 C13 247.6240 246.5200 260.1420 C.ar 0 LIG0 0.0012 @BOND 1 17 15 1 2 18 20 ar 3 18 16 ar 4 15 16 ar 5 15 14 ar 6 20 21 ar 7 16 19 ar 8 14 13 ar 9 21 22 ar 10 19 13 ar 11 19 22 ar 12 13 12 1 13 12 1 1 14 5 2 1 15 1 2 1 16 2 3 am 17 3 6 1 18 3 4 2 19 11 6 ar 20 11 10 ar 21 6 7 ar 22 10 9 ar 23 7 8 ar 24 9 8 ar @MOLECULE LEDOCK_3229 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C7 246.2740 248.8210 260.1720 C.3 0 LIG0 0.1174 2 C8 247.5850 249.0040 260.6380 C.2 0 LIG0 0.0165 3 C9 247.7960 249.5410 261.8670 C.2 0 LIG0 0.0775 4 N10 246.7760 249.9020 262.6560 N.ar 0 LIG0 -0.3040 5 C11 247.0460 250.4260 263.8600 C.ar 0 LIG0 0.0801 6 C12 246.0510 250.8090 264.7010 C.ar 0 LIG0 0.0190 7 C13 244.7140 250.6620 264.3140 C.ar 0 LIG0 0.0030 8 C14 244.4390 250.1290 263.0910 C.ar 0 LIG0 0.0173 9 C15 245.5030 249.7440 262.2520 C.ar 0 LIG0 0.0617 10 C16 245.2230 249.2010 260.9860 C.2 0 LIG0 0.0151 11 N6 246.0350 248.2730 258.9120 N.pl3 0 LIG0 -0.3272 12 H22 245.7390 248.8410 258.1840 H 0 LIG0 0.1474 13 C5 246.2230 246.9040 258.6990 C.ar 0 LIG0 0.0459 14 C4 247.0140 246.1660 259.5700 C.ar 0 LIG0 0.0152 15 C3 247.1980 244.8130 259.3570 C.ar 0 LIG0 0.0135 16 C2 246.5950 244.1930 258.2790 C.ar 0 LIG0 0.0683 17 Cl1 246.8300 242.4940 258.0150 Cl 0 LIG0 -0.0814 18 C18 245.8050 244.9250 257.4070 C.ar 0 LIG0 0.0694 19 C17 245.6120 246.2780 257.6190 C.ar 0 LIG0 0.0266 20 Cl19 245.0490 244.1430 256.0550 Cl 0 LIG0 -0.0813 @BOND 1 20 18 1 2 18 19 ar 3 18 16 ar 4 19 13 ar 5 17 16 1 6 12 11 1 7 16 15 ar 8 13 11 1 9 13 14 ar 10 11 1 1 11 15 14 ar 12 1 2 1 13 1 10 1 14 2 3 2 15 10 9 2 16 3 4 1 17 9 4 ar 18 9 8 ar 19 4 5 ar 20 8 7 ar 21 5 6 ar 22 7 6 ar @MOLECULE LEDOCK_3715 31 34 0 0 0 SMALL GASTEIGER @ATOM 1 C14 246.6910 248.6750 260.5230 C.ar 0 LIG0 0.1073 2 C15 245.3990 249.0390 260.1240 C.ar 0 LIG0 0.0109 3 C16 244.6230 249.7750 260.9990 C.ar 0 LIG0 0.0210 4 C17 245.1420 250.1390 262.2290 C.ar 0 LIG0 0.1003 5 N18 246.3620 249.7920 262.5860 N.ar 0 LIG0 -0.2289 6 C19 247.1480 249.0830 261.7900 C.ar 0 LIG0 0.1384 7 C2 247.5580 247.8860 259.6330 C.2 0 LIG0 0.3467 8 O1 248.3430 248.4490 258.8930 O.2 0 LIG0 -0.2447 9 O3 247.4820 246.5410 259.6340 O.3 0 LIG0 -0.4069 10 C4 246.2110 245.9520 259.2500 C.3 0 LIG0 0.3706 11 O5 245.6190 246.7120 258.1610 O.3 0 LIG0 -0.4070 12 C6 245.4760 245.9090 257.0940 C.2 0 LIG0 0.3439 13 O7 245.0090 246.2490 256.0260 O.2 0 LIG0 -0.2448 14 C8 245.9680 244.5540 257.4060 C.ar 0 LIG0 0.0788 15 C9 246.0390 243.3790 256.6570 C.ar 0 LIG0 0.0064 16 C13 246.4250 244.5550 258.7270 C.ar 0 LIG0 0.0676 17 C10 246.5600 242.2350 257.2240 C.ar 0 LIG0 0.0002 18 C11 247.0100 242.2450 258.5320 C.ar 0 LIG0 -0.0001 19 C12 246.9410 243.4080 259.2830 C.ar 0 LIG0 0.0032 20 N20 248.4210 248.7400 262.2060 N.pl3 0 LIG0 -0.2978 21 H39 248.9520 248.1180 261.6840 H 0 LIG0 0.1536 22 C21 248.9450 249.2930 263.3770 C.ar 0 LIG0 0.0493 23 C22 248.1210 250.0020 264.2430 C.ar 0 LIG0 0.0146 24 C23 248.6430 250.5420 265.4020 C.ar 0 LIG0 0.0012 25 C24 249.9850 250.3870 265.6980 C.ar 0 LIG0 0.0039 26 C25 250.8090 249.6870 264.8360 C.ar 0 LIG0 0.0726 27 C30 250.2930 249.1400 263.6770 C.ar 0 LIG0 0.0185 28 C26 252.2710 249.5210 265.1610 C.3 0 LIG0 0.4186 29 F27 252.7840 248.4270 264.4590 F 0 LIG0 -0.1659 30 F28 252.9660 250.6780 264.7940 F 0 LIG0 -0.1659 31 F29 252.4190 249.3040 266.5360 F 0 LIG0 -0.1659 @BOND 1 13 12 2 2 15 17 ar 3 15 14 ar 4 12 14 1 5 12 11 1 6 17 18 ar 7 14 16 ar 8 11 10 1 9 18 19 ar 10 16 10 1 11 16 19 ar 12 8 7 2 13 10 9 1 14 7 9 1 15 7 1 1 16 2 1 ar 17 2 3 ar 18 1 6 ar 19 3 4 ar 20 21 20 1 21 6 20 1 22 6 5 ar 23 20 22 1 24 4 5 ar 25 22 27 ar 26 22 23 ar 27 27 26 ar 28 23 24 ar 29 29 28 1 30 30 28 1 31 26 28 1 32 26 25 ar 33 28 31 1 34 24 25 ar @MOLECULE LEDOCK_4093 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 C3 246.6680 248.8340 260.9890 C.ar 0 LIG0 0.0983 2 N4 245.5090 249.1230 261.5020 N.ar 0 LIG0 -0.2332 3 C5 245.6820 249.8000 262.6660 C.ar 0 LIG0 0.0982 4 C6 244.8000 250.3410 263.6060 C.ar 0 LIG0 0.0206 5 C7 245.2890 250.9900 264.7190 C.ar 0 LIG0 0.0018 6 C8 246.6500 251.1170 264.9220 C.ar 0 LIG0 0.0060 7 C9 247.5510 250.5890 263.9990 C.ar 0 LIG0 0.0702 8 C13 247.0670 249.9260 262.8640 C.ar 0 LIG0 0.0796 9 N14 247.6630 249.3010 261.7930 N.ar 0 LIG0 -0.3423 10 H27 248.6170 249.2120 261.6380 H 0 LIG0 0.1670 11 C2 246.8800 248.0870 259.6990 C.3 0 LIG0 0.0063 12 C1 247.7570 248.9140 258.7560 C.3 0 LIG0 -0.0141 13 C15 247.5520 246.7260 259.9840 C.3 0 LIG0 -0.0147 14 C16 246.8510 245.7740 258.9800 C.3 0 LIG0 -0.0250 15 C17 245.4110 246.3420 258.9610 C.3 0 LIG0 -0.0810 16 N18 245.5820 247.8080 259.0590 N.4 0 LIG0 0.3906 17 H34 245.5630 248.2150 258.1370 H 0 LIG0 -0.0837 18 H35 244.8370 248.2000 259.6170 H 0 LIG0 -0.0837 19 C10 249.0050 250.7250 264.2160 C.2 0 LIG0 0.2442 20 N11 249.6030 251.9200 264.0430 N.am 0 LIG0 -0.3253 21 H25 249.0770 252.6910 263.7750 H 0 LIG0 0.1453 22 H26 250.5570 252.0100 264.1840 H 0 LIG0 0.1453 23 O12 249.6620 249.7590 264.5520 O.2 0 LIG0 -0.2703 @BOND 1 17 16 1 2 12 11 1 3 15 14 1 4 15 16 1 5 14 13 1 6 16 18 1 7 16 11 1 8 11 13 1 9 11 1 1 10 1 2 ar 11 1 9 ar 12 2 3 ar 13 10 9 1 14 9 8 ar 15 3 8 ar 16 3 4 ar 17 8 7 ar 18 4 5 ar 19 21 20 1 20 7 19 1 21 7 6 ar 22 20 22 1 23 20 19 am 24 19 23 2 25 5 6 ar @MOLECULE LEDOCK_2468 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C10 246.9410 250.2630 263.2430 C.ar 0 LIG0 0.1864 2 N11 245.8020 249.7950 262.8210 N.ar 0 LIG0 -0.2201 3 C12 245.9660 249.2370 261.5940 C.ar 0 LIG0 0.0990 4 C13 245.0970 248.6040 260.7010 C.ar 0 LIG0 0.0206 5 C14 245.5710 248.1340 259.5090 C.ar 0 LIG0 0.0016 6 C15 246.9080 248.2800 259.1720 C.ar 0 LIG0 0.0016 7 C16 247.7830 248.9020 260.0370 C.ar 0 LIG0 0.0186 8 C17 247.3190 249.3910 261.2510 C.ar 0 LIG0 0.0760 9 N18 247.9110 250.0380 262.3160 N.ar 0 LIG0 -0.3313 10 H29 248.8450 250.2890 262.3900 H 0 LIG0 0.1679 11 S2 247.1890 251.0710 264.7890 S.3 0 LIG0 0.0395 12 O1 245.9280 250.9280 265.4310 O.3 0 LIG0 -0.1532 13 C3 248.4090 250.0110 265.6120 C.3 0 LIG0 0.1310 14 C4 249.7820 250.3120 265.0680 C.ar 0 LIG0 0.0719 15 C5 250.2130 251.6230 264.9870 C.ar 0 LIG0 0.0157 16 C6 251.4790 251.8870 264.4850 C.ar 0 LIG0 0.0028 17 C7 252.2670 250.8200 264.0840 C.ar 0 LIG0 0.0207 18 C8 251.7680 249.5360 264.1950 C.ar 0 LIG0 0.0985 19 N9 250.5610 249.3210 264.6820 N.ar 0 LIG0 -0.2472 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 8 ar 5 4 3 ar 6 8 3 ar 7 8 9 ar 8 3 2 ar 9 9 10 1 10 9 1 ar 11 2 1 ar 12 1 11 1 13 17 18 ar 14 17 16 ar 15 18 19 ar 16 16 15 ar 17 19 14 ar 18 11 12 1 19 11 13 1 20 15 14 ar 21 14 13 1 @MOLECULE LEDOCK_2364 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C7 247.0390 249.0240 261.2810 C.ar 0 LIG0 0.1758 2 N8 245.8470 249.1680 261.7840 N.ar 0 LIG0 -0.2246 3 C9 245.6480 249.9000 262.9230 C.ar 0 LIG0 0.1187 4 C10 244.4440 249.8730 263.6140 C.ar 0 LIG0 0.1194 5 N11 244.2890 250.5970 264.7080 N.ar 0 LIG0 -0.2406 6 C12 245.2500 251.3610 265.1940 C.ar 0 LIG0 0.1005 7 C13 246.4800 251.4490 264.5660 C.ar 0 LIG0 0.0406 8 C14 246.6900 250.7100 263.4170 C.ar 0 LIG0 0.0925 9 N15 247.8960 250.7240 262.7160 N.ar 0 LIG0 -0.2958 10 N16 248.1300 249.5990 261.8880 N.ar 0 LIG0 -0.2831 11 H27 248.5300 251.4550 262.7900 H 0 LIG0 0.1868 12 H28 249.0230 249.2480 261.7570 H 0 LIG0 0.1881 13 C6 247.2250 248.2190 260.0190 C.3 0 LIG0 0.2695 14 O5 245.9800 247.6210 259.6500 O.3 0 LIG0 -0.4673 15 C4 246.0090 246.3120 259.2860 C.ar 0 LIG0 0.1392 16 C3 245.6140 245.9360 258.0100 C.ar 0 LIG0 0.0369 17 C2 245.6450 244.6050 257.6430 C.ar 0 LIG0 0.0031 18 C1 246.0680 243.6470 258.5450 C.ar 0 LIG0 0.0002 19 C18 246.4650 244.0190 259.8160 C.ar 0 LIG0 0.0031 20 C17 246.4420 245.3490 260.1870 C.ar 0 LIG0 0.0369 @BOND 1 17 16 ar 2 17 18 ar 3 16 15 ar 4 18 19 ar 5 15 14 1 6 15 20 ar 7 14 13 1 8 19 20 ar 9 13 1 1 10 1 2 ar 11 1 10 ar 12 12 10 1 13 2 3 ar 14 10 9 ar 15 9 11 1 16 9 8 ar 17 3 8 ar 18 3 4 ar 19 8 7 ar 20 4 5 ar 21 7 6 ar 22 5 6 ar @MOLECULE LEDOCK_4268 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O7 246.2230 247.6070 260.1750 O.3 0 LIG0 -0.4433 2 C5 247.1510 246.8290 259.5930 C.2 0 LIG0 0.3167 3 O6 248.2790 246.8100 260.0240 O.2 0 LIG0 -0.2501 4 C4 246.7830 245.9810 258.4030 C.3 0 LIG0 0.0991 5 C2 246.3780 244.5290 258.6680 C.3 0 LIG0 0.0106 6 C1 246.7800 243.4830 257.6290 C.3 0 LIG0 0.0006 7 C3 246.3780 244.0500 260.1220 C.3 0 LIG0 0.0006 8 C20 245.3190 245.5570 258.2620 C.3 0 LIG0 0.0136 9 C21 244.7520 245.4600 256.8690 C.3 0 LIG0 0.0334 10 C22 243.6860 244.7280 256.6440 C.3 0 LIG0 0.1587 11 Cl23 243.8140 242.9980 256.6040 Cl 0 LIG0 -0.0971 12 Cl24 242.1480 245.4920 256.3880 Cl 0 LIG0 -0.0971 13 C8 246.5160 249.0260 260.2670 C.3 0 LIG0 0.2396 14 C9 246.3370 249.4840 261.6920 C.ar 0 LIG0 0.0808 15 C10 245.1060 249.9550 262.1180 C.ar 0 LIG0 0.1714 16 F11 244.0670 250.0040 261.2550 F 0 LIG0 -0.2019 17 C12 244.9410 250.3750 263.4270 C.ar 0 LIG0 0.1968 18 F13 243.7390 250.8340 263.8420 F 0 LIG0 -0.1993 19 C14 246.0060 250.3250 264.3120 C.ar 0 LIG0 0.1991 20 F15 245.8450 250.7330 265.5890 F 0 LIG0 -0.1993 21 C16 247.2380 249.8530 263.8840 C.ar 0 LIG0 0.1968 22 F17 248.2770 249.8020 264.7450 F 0 LIG0 -0.1993 23 C18 247.4000 249.4280 262.5750 C.ar 0 LIG0 0.1714 24 F19 248.5990 248.9630 262.1600 F 0 LIG0 -0.2019 @BOND 1 12 10 1 2 11 10 1 3 10 9 1 4 9 8 1 5 6 5 1 6 8 4 1 7 8 5 1 8 4 5 1 9 4 2 1 10 5 7 1 11 2 3 2 12 2 1 1 13 1 13 1 14 13 14 1 15 16 15 1 16 14 15 ar 17 14 23 ar 18 15 17 ar 19 24 23 1 20 23 21 ar 21 17 18 1 22 17 19 ar 23 21 19 ar 24 21 22 1 25 19 20 1 @MOLECULE LEDOCK_3632 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 C12 245.5300 250.0520 262.9140 C.ar 0 LIG0 -0.0138 2 C13 244.4270 250.5050 262.2120 C.ar 0 LIG0 -0.0038 3 C14 244.2300 250.1210 260.8970 C.ar 0 LIG0 -0.0002 4 C15 245.1280 249.2760 260.2790 C.ar 0 LIG0 0.0032 5 C16 246.2410 248.8100 260.9840 C.ar 0 LIG0 0.0386 6 C25 246.4370 249.2060 262.3090 C.ar 0 LIG0 -0.0006 7 C10 245.7380 250.4800 264.3440 C.3 0 LIG0 0.0991 8 C11 245.1590 251.8810 264.5470 C.3 0 LIG0 0.0143 9 C8 247.2120 250.4960 264.6540 C.2 0 LIG0 0.2308 10 N7 248.0210 251.3840 264.0430 N.am 0 LIG0 -0.2691 11 H32 247.6430 252.0610 263.4590 H 0 LIG0 0.1563 12 O9 247.6730 249.7090 265.4550 O.2 0 LIG0 -0.2744 13 C6 249.3980 251.3300 264.2490 C.ar 0 LIG0 0.1338 14 N5 250.0970 252.4530 264.3010 N.ar 0 LIG0 -0.2290 15 C4 251.4020 252.4480 264.4940 C.ar 0 LIG0 0.1000 16 C3 252.0900 251.2590 264.6490 C.ar 0 LIG0 0.0165 17 C2 251.3940 250.0590 264.6000 C.ar 0 LIG0 -0.0175 18 C1 252.1120 248.7450 264.7640 C.3 0 LIG0 0.0312 19 C26 250.0240 250.0990 264.4020 C.ar 0 LIG0 0.0302 20 C17 247.2070 247.9050 260.3290 C.2 0 LIG0 0.1955 21 O18 248.3990 248.1290 260.4080 O.2 0 LIG0 -0.2866 22 C19 246.7250 246.7280 259.5770 C.ar 0 LIG0 0.0390 23 C20 246.1410 246.8910 258.3180 C.ar 0 LIG0 0.0032 24 C21 245.6950 245.7870 257.6210 C.ar 0 LIG0 0.0001 25 C22 245.8230 244.5220 258.1670 C.ar 0 LIG0 0.0000 26 C23 246.4000 244.3540 259.4130 C.ar 0 LIG0 0.0001 27 C24 246.8570 245.4480 260.1190 C.ar 0 LIG0 0.0032 @BOND 1 24 25 ar 2 24 23 ar 3 25 26 ar 4 23 22 ar 5 26 27 ar 6 22 27 ar 7 22 20 1 8 4 3 ar 9 4 5 ar 10 20 21 2 11 20 5 1 12 3 2 ar 13 5 6 ar 14 2 1 ar 15 6 1 ar 16 1 7 1 17 11 10 1 18 10 13 1 19 10 9 am 20 13 14 ar 21 13 19 ar 22 14 15 ar 23 7 8 1 24 7 9 1 25 19 17 ar 26 15 16 ar 27 17 16 ar 28 17 18 1 29 9 12 2 @MOLECULE LEDOCK_502 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C8 247.2900 247.5690 259.3240 C.ar 0 LIG0 0.1386 2 C9 247.7260 246.6330 260.2660 C.ar 0 LIG0 0.0369 3 C10 247.3950 245.3180 260.1490 C.ar 0 LIG0 0.0031 4 C11 246.6060 244.8910 259.0690 C.ar 0 LIG0 0.0002 5 C12 246.2460 243.5400 258.9180 C.ar 0 LIG0 0.0000 6 C13 245.4790 243.1610 257.8610 C.ar 0 LIG0 0.0000 7 C14 245.0430 244.0940 256.9190 C.ar 0 LIG0 0.0000 8 C15 245.3720 245.4080 257.0320 C.ar 0 LIG0 0.0001 9 C16 246.1630 245.8390 258.1110 C.ar 0 LIG0 0.0030 10 C17 246.5160 247.1880 258.2640 C.ar 0 LIG0 0.0369 11 O7 247.6360 248.8750 259.4660 O.3 0 LIG0 -0.4735 12 C6 247.0270 249.5930 260.5420 C.3 0 LIG0 0.2290 13 C5 247.7950 249.3180 261.8360 C.3 0 LIG0 0.1663 14 N4 247.0520 249.8710 262.9720 N.am 0 LIG0 -0.1772 15 N3 245.6750 249.7710 263.1350 N.2 0 LIG0 -0.1839 16 C2 245.2510 250.3320 264.2040 C.2 0 LIG0 0.0639 17 C1 243.8220 250.4050 264.6760 C.3 0 LIG0 0.0494 18 C20 246.4600 250.9080 264.9100 C.3 0 LIG0 0.1297 19 C18 247.6160 250.5440 263.9990 C.2 0 LIG0 0.2502 20 O19 248.7920 250.8000 264.1550 O.2 0 LIG0 -0.2727 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 6 5 ar 5 9 10 ar 6 9 4 ar 7 10 1 ar 8 5 4 ar 9 4 3 ar 10 1 11 1 11 1 2 ar 12 11 12 1 13 3 2 ar 14 12 13 1 15 13 14 1 16 14 15 1 17 14 19 am 18 15 16 2 19 19 20 2 20 19 18 1 21 16 17 1 22 16 18 1 @MOLECULE LEDOCK_4206 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C6 246.8100 249.3830 261.5980 C.ar 0 LIG0 0.0350 2 C7 245.4350 249.4410 261.8730 C.ar 0 LIG0 0.0060 3 C8 244.9830 250.0790 263.0050 C.ar 0 LIG0 0.0371 4 C9 245.8830 250.6660 263.8860 C.ar 0 LIG0 0.1430 5 C12 247.2610 250.6190 263.6180 C.ar 0 LIG0 0.0873 6 C24 247.7220 249.9740 262.4740 C.ar 0 LIG0 0.0104 7 C13 248.2190 251.2470 264.5500 C.2 0 LIG0 0.2487 8 O14 247.8320 251.6830 265.6160 O.2 0 LIG0 -0.2700 9 N15 249.5220 251.3360 264.2180 N.am 0 LIG0 -0.3029 10 H37 249.8320 250.9860 263.3670 H 0 LIG0 0.1497 11 C16 250.4720 251.9590 265.1420 C.3 0 LIG0 0.0689 12 C17 251.8140 251.2260 265.0660 C.3 0 LIG0 -0.0381 13 C18 251.8300 250.0560 266.0720 C.3 0 LIG0 -0.0213 14 C19 251.4500 248.8350 265.1930 C.3 0 LIG0 -0.0248 15 C20 252.1450 249.1850 263.8540 C.3 0 LIG0 -0.0773 16 N21 251.9940 250.6500 263.7220 N.4 0 LIG0 0.3893 17 H47 251.1870 250.8570 263.1520 H 0 LIG0 -0.0795 18 C22 253.1990 251.2130 263.0990 C.3 0 LIG0 -0.0773 19 C23 252.8630 252.5650 262.4680 C.3 0 LIG0 -0.0250 20 O10 245.4320 251.2880 265.0020 O.3 0 LIG0 -0.4713 21 C11 244.7220 252.5140 264.8180 C.3 0 LIG0 0.2525 22 C4 247.2880 248.7010 260.3880 C.2 0 LIG0 0.1730 23 O5 247.2250 249.2570 259.3130 O.2 0 LIG0 -0.2913 24 C3 247.8610 247.3090 260.4850 C.3 0 LIG0 0.0692 25 C2 247.2060 246.4140 259.4320 C.3 0 LIG0 0.0081 26 C1 246.6150 245.1770 260.1110 C.3 0 LIG0 0.0005 @BOND 1 23 22 2 2 25 26 1 3 25 24 1 4 22 24 1 5 22 1 1 6 1 2 ar 7 1 6 ar 8 2 3 ar 9 19 18 1 10 6 5 ar 11 3 4 ar 12 18 16 1 13 17 16 1 14 10 9 1 15 5 4 ar 16 5 7 1 17 16 15 1 18 16 12 1 19 15 14 1 20 4 20 1 21 9 7 am 22 9 11 1 23 7 8 2 24 21 20 1 25 12 11 1 26 12 13 1 27 14 13 1 @MOLECULE LEDOCK_3668 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N9 247.9060 247.4760 261.2710 N.am 0 LIG0 -0.3029 2 C10 247.5370 248.7670 261.3890 C.2 0 LIG0 0.2487 3 O11 247.2340 249.4080 260.4000 O.2 0 LIG0 -0.2700 4 H38 248.1470 246.9670 262.0600 H 0 LIG0 0.1497 5 C12 247.5020 249.4070 262.7200 C.ar 0 LIG0 0.0873 6 C13 246.3110 249.9390 263.2070 C.ar 0 LIG0 0.0104 7 C14 246.2860 250.5440 264.4650 C.ar 0 LIG0 0.0351 8 C18 247.4580 250.6130 265.2310 C.ar 0 LIG0 0.0060 9 C19 248.6350 250.0920 264.7450 C.ar 0 LIG0 0.0371 10 C20 248.6690 249.4840 263.4970 C.ar 0 LIG0 0.1430 11 C15 245.0340 251.1060 264.9850 C.2 0 LIG0 0.1735 12 C16 244.7430 252.5760 264.8230 C.3 0 LIG0 0.0773 13 O17 244.2330 250.3890 265.5440 O.2 0 LIG0 -0.2913 14 O21 249.8300 248.9670 263.0260 O.3 0 LIG0 -0.4713 15 C22 250.8780 248.7560 263.9730 C.3 0 LIG0 0.2525 16 C8 247.9410 246.8440 259.9510 C.3 0 LIG0 0.0689 17 C7 246.6930 245.9770 259.7650 C.3 0 LIG0 -0.0381 18 N3 246.9020 245.0310 258.6540 N.4 0 LIG0 0.3893 19 C4 245.8670 245.2780 257.6270 C.3 0 LIG0 -0.0773 20 H28 247.8160 245.1730 258.2540 H 0 LIG0 -0.0795 21 C5 245.4340 246.7490 257.8460 C.3 0 LIG0 -0.0248 22 C6 245.4880 246.8640 259.3940 C.3 0 LIG0 -0.0213 23 C2 246.7840 243.6530 259.1480 C.3 0 LIG0 -0.0773 24 C1 247.3420 242.6860 258.1010 C.3 0 LIG0 -0.0250 @BOND 1 19 21 1 2 19 18 1 3 21 22 1 4 24 23 1 5 20 18 1 6 18 23 1 7 18 17 1 8 22 17 1 9 17 16 1 10 16 1 1 11 3 2 2 12 1 2 am 13 1 4 1 14 2 5 1 15 5 6 ar 16 5 10 ar 17 14 10 1 18 14 15 1 19 6 7 ar 20 10 9 ar 21 7 11 1 22 7 8 ar 23 9 8 ar 24 12 11 1 25 11 13 2 @MOLECULE LEDOCK_2469 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C10 247.0680 250.2840 263.2230 C.ar 0 LIG0 0.1864 2 N11 245.9210 249.7920 262.8540 N.ar 0 LIG0 -0.2201 3 C12 246.0250 249.2890 261.5970 C.ar 0 LIG0 0.0990 4 C13 245.1230 248.6600 260.7340 C.ar 0 LIG0 0.0206 5 C14 245.5370 248.2550 259.4960 C.ar 0 LIG0 0.0016 6 C15 246.8450 248.4630 259.0840 C.ar 0 LIG0 0.0016 7 C16 247.7520 249.0820 259.9180 C.ar 0 LIG0 0.0186 8 C17 247.3490 249.5050 261.1770 C.ar 0 LIG0 0.0760 9 N18 247.9840 250.1310 262.2310 N.ar 0 LIG0 -0.3313 10 H29 248.9120 250.4130 262.2570 H 0 LIG0 0.1679 11 S2 247.3850 251.0390 264.7840 S.3 0 LIG0 0.0395 12 O1 246.1990 250.7650 265.5190 O.3 0 LIG0 -0.1532 13 C3 248.7500 250.0480 265.4470 C.3 0 LIG0 0.1310 14 C4 250.0510 250.5220 264.8510 C.ar 0 LIG0 0.0719 15 C5 250.9580 249.5980 264.3660 C.ar 0 LIG0 0.0157 16 C6 252.1510 250.0470 263.8210 C.ar 0 LIG0 0.0028 17 C7 252.3880 251.4120 263.7800 C.ar 0 LIG0 0.0207 18 C8 251.4340 252.2750 264.2830 C.ar 0 LIG0 0.0985 19 N9 250.3070 251.8150 264.7910 N.ar 0 LIG0 -0.2472 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 8 ar 5 4 3 ar 6 8 3 ar 7 8 9 ar 8 3 2 ar 9 9 10 1 10 9 1 ar 11 2 1 ar 12 1 11 1 13 17 16 ar 14 17 18 ar 15 16 15 ar 16 18 19 ar 17 15 14 ar 18 11 13 1 19 11 12 1 20 19 14 ar 21 14 13 1 @MOLECULE LEDOCK_4208 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C6 246.8490 249.2620 261.3810 C.ar 0 LIG0 0.0350 2 C7 245.4620 249.4370 261.5080 C.ar 0 LIG0 0.0060 3 C8 244.9430 250.0690 262.6130 C.ar 0 LIG0 0.0371 4 C9 245.7870 250.5350 263.6150 C.ar 0 LIG0 0.1430 5 C12 247.1770 250.3720 263.4950 C.ar 0 LIG0 0.0873 6 C24 247.7040 249.7320 262.3780 C.ar 0 LIG0 0.0104 7 C13 248.0750 250.8720 264.5550 C.2 0 LIG0 0.2487 8 O14 247.9480 250.4750 265.6970 O.2 0 LIG0 -0.2700 9 N15 249.0370 251.7670 264.2570 N.am 0 LIG0 -0.3029 10 H37 249.1410 252.0830 263.3440 H 0 LIG0 0.1497 11 C16 249.9280 252.2630 265.3070 C.3 0 LIG0 0.0689 12 C17 251.1960 251.4070 265.3480 C.3 0 LIG0 -0.0381 13 C18 250.9890 250.2060 266.2960 C.3 0 LIG0 -0.0213 14 C19 250.6020 249.0590 265.3250 C.3 0 LIG0 -0.0248 15 C20 251.4760 249.3870 264.0900 C.3 0 LIG0 -0.0773 16 N21 251.4770 250.8620 264.0070 N.4 0 LIG0 0.3893 17 H47 250.7640 251.1660 263.3600 H 0 LIG0 -0.0795 18 C22 252.7930 251.3280 263.5490 C.3 0 LIG0 -0.0773 19 C23 252.6160 252.5570 262.6550 C.3 0 LIG0 -0.0250 20 O10 245.2690 251.1530 264.7030 O.3 0 LIG0 -0.4713 21 C11 245.1800 252.5780 264.6580 C.3 0 LIG0 0.2525 22 C4 247.3980 248.5870 260.1970 C.2 0 LIG0 0.1730 23 O5 247.6150 249.2160 259.1850 O.2 0 LIG0 -0.2913 24 C3 247.6930 247.1080 260.2430 C.3 0 LIG0 0.0692 25 C2 246.6360 246.3530 259.4350 C.3 0 LIG0 0.0081 26 C1 246.4590 244.9490 260.0150 C.3 0 LIG0 0.0005 @BOND 1 23 22 2 2 25 26 1 3 25 24 1 4 22 24 1 5 22 1 1 6 1 2 ar 7 1 6 ar 8 2 3 ar 9 6 5 ar 10 3 4 ar 11 19 18 1 12 10 9 1 13 17 16 1 14 5 4 ar 15 5 7 1 16 18 16 1 17 4 20 1 18 16 15 1 19 16 12 1 20 15 14 1 21 9 7 am 22 9 11 1 23 7 8 2 24 21 20 1 25 11 12 1 26 14 13 1 27 12 13 1 @MOLECULE LEDOCK_3070 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 N3 247.0920 250.0490 262.0570 N.4 0 LIG0 0.3876 2 H31 246.1570 249.8020 262.3450 H 0 LIG0 -0.0839 3 H32 247.2570 251.0250 262.2480 H 0 LIG0 -0.0839 4 C2 248.0640 249.2330 262.7980 C.3 0 LIG0 -0.0385 5 C1 247.3380 248.0750 263.4850 C.3 0 LIG0 -0.0189 6 C17 248.7470 250.0860 263.8350 C.ar 0 LIG0 -0.0420 7 C18 248.1130 251.1740 264.3520 C.ar 0 LIG0 -0.0063 8 C19 248.7280 251.9750 265.3120 C.ar 0 LIG0 -0.0004 9 C20 249.9820 251.6910 265.7610 C.ar 0 LIG0 -0.0000 10 C21 250.6670 250.5750 265.2530 C.ar 0 LIG0 -0.0004 11 C22 251.9610 250.2510 265.6940 C.ar 0 LIG0 -0.0000 12 C26 250.0410 249.7610 264.2760 C.ar 0 LIG0 -0.0059 13 C23 252.5950 249.1610 265.1790 C.ar 0 LIG0 -0.0000 14 C24 251.9790 248.3610 264.2170 C.ar 0 LIG0 -0.0000 15 C25 250.7260 248.6450 263.7670 C.ar 0 LIG0 -0.0004 16 C4 247.2410 249.8000 260.6160 C.3 0 LIG0 -0.0808 17 C5 247.7130 248.3610 260.3940 C.3 0 LIG0 -0.0187 18 C6 247.3770 247.9300 258.9660 C.3 0 LIG0 0.0242 19 C7 246.8440 246.5210 258.9790 C.ar 0 LIG0 -0.0223 20 C8 247.0680 245.7080 260.0750 C.ar 0 LIG0 -0.0043 21 C9 246.5750 244.4170 260.0900 C.ar 0 LIG0 -0.0004 22 C10 245.8670 243.9350 259.0050 C.ar 0 LIG0 0.0038 23 C11 245.6480 244.7460 257.9070 C.ar 0 LIG0 0.0711 24 C16 246.1360 246.0390 257.8940 C.ar 0 LIG0 -0.0004 25 C12 244.8740 244.2200 256.7240 C.3 0 LIG0 0.4186 26 F13 245.2610 244.9110 255.5710 F 0 LIG0 -0.1659 27 F14 243.5050 244.4060 256.9420 F 0 LIG0 -0.1659 28 F15 245.1400 242.8560 256.5620 F 0 LIG0 -0.1659 @BOND 1 26 25 1 2 28 25 1 3 25 27 1 4 25 23 1 5 24 23 ar 6 24 19 ar 7 23 22 ar 8 18 19 1 9 18 17 1 10 19 20 ar 11 22 21 ar 12 20 21 ar 13 17 16 1 14 16 1 1 15 1 3 1 16 1 2 1 17 1 4 1 18 4 5 1 19 4 6 1 20 15 14 ar 21 15 12 ar 22 6 12 ar 23 6 7 ar 24 14 13 ar 25 12 10 ar 26 7 8 ar 27 13 11 ar 28 10 11 ar 29 10 9 ar 30 8 9 ar @MOLECULE LEDOCK_3806 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C5 246.6470 249.3320 261.3210 C.ar 0 LIG0 0.0238 2 C6 245.3010 249.4430 261.0480 C.ar 0 LIG0 -0.0007 3 C7 244.4170 249.8990 262.0150 C.ar 0 LIG0 -0.0000 4 C8 244.8780 250.2620 263.2630 C.ar 0 LIG0 0.0062 5 C9 246.2400 250.1600 263.5480 C.ar 0 LIG0 0.0732 6 C10 246.7760 250.5360 264.8700 C.ar 0 LIG0 0.2016 7 O11 246.0480 250.9490 265.7560 O.2 0 LIG0 -0.2864 8 C12 248.1710 250.4000 265.0680 C.ar 0 LIG0 0.0796 9 C13 248.9490 249.9350 264.0550 C.ar 0 LIG0 0.1484 10 O20 248.4480 249.5960 262.8570 O.2 0 LIG0 -0.4536 11 C21 247.1340 249.6920 262.5710 C.ar 0 LIG0 0.1448 12 C14 250.4010 249.7990 264.2800 C.ar 0 LIG0 0.0347 13 C15 251.0120 248.5470 264.1950 C.ar 0 LIG0 0.0030 14 C16 252.3700 248.4290 264.4060 C.ar 0 LIG0 0.0001 15 C17 253.1280 249.5480 264.7010 C.ar 0 LIG0 0.0000 16 C18 252.5310 250.7930 264.7860 C.ar 0 LIG0 0.0001 17 C19 251.1740 250.9270 264.5730 C.ar 0 LIG0 0.0030 18 C4 247.5920 248.8280 260.2610 C.3 0 LIG0 0.1434 19 C2 247.8540 247.3600 260.4780 C.2 0 LIG0 0.3693 20 O1 248.7430 247.0030 261.2330 O.co2 0 LIG0 -0.2453 21 O3 247.1760 246.5270 259.8980 O.co2 0 LIG0 -0.2453 @BOND 1 21 19 ar 2 18 19 1 3 18 1 1 4 19 20 ar 5 2 1 ar 6 2 3 ar 7 1 11 ar 8 3 4 ar 9 11 10 ar 10 11 5 ar 11 10 9 ar 12 4 5 ar 13 5 6 ar 14 9 12 1 15 9 8 ar 16 13 12 ar 17 13 14 ar 18 12 17 ar 19 14 15 ar 20 17 16 ar 21 15 16 ar 22 6 8 ar 23 6 7 2 @MOLECULE LEDOCK_328 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C6 247.0200 249.3350 260.8990 C.ar 0 LIG0 0.1215 2 N7 245.8350 249.3670 261.4360 N.ar 0 LIG0 -0.2308 3 C8 245.9260 249.8200 262.7140 C.ar 0 LIG0 0.0981 4 C9 244.9880 250.0490 263.7240 C.ar 0 LIG0 0.0206 5 C10 245.3980 250.5160 264.9410 C.ar 0 LIG0 0.0016 6 C11 246.7390 250.7730 265.1850 C.ar 0 LIG0 0.0016 7 C12 247.6820 250.5600 264.2000 C.ar 0 LIG0 0.0185 8 C13 247.2840 250.0860 262.9580 C.ar 0 LIG0 0.0753 9 N14 247.9500 249.7750 261.7890 N.ar 0 LIG0 -0.3405 10 H26 248.9040 249.8450 261.6340 H 0 LIG0 0.1671 11 C5 247.3160 248.8880 259.4900 C.3 0 LIG0 0.0900 12 C4 246.9290 247.4410 259.3310 C.ar 0 LIG0 -0.0147 13 C3 245.9620 247.0810 258.4100 C.ar 0 LIG0 -0.0038 14 C2 245.6070 245.7530 258.2630 C.ar 0 LIG0 -0.0003 15 C1 246.2170 244.7860 259.0370 C.ar 0 LIG0 -0.0000 16 C16 247.1840 245.1440 259.9580 C.ar 0 LIG0 -0.0003 17 C15 247.5420 246.4720 260.1010 C.ar 0 LIG0 -0.0038 @BOND 1 14 13 ar 2 14 15 ar 3 13 12 ar 4 15 16 ar 5 12 11 1 6 12 17 ar 7 11 1 1 8 16 17 ar 9 1 2 ar 10 1 9 ar 11 2 3 ar 12 10 9 1 13 9 8 ar 14 3 8 ar 15 3 4 ar 16 8 7 ar 17 4 5 ar 18 7 6 ar 19 5 6 ar @MOLECULE LEDOCK_1320 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C7 247.1200 249.8390 263.9580 C.ar 0 LIG0 0.1347 2 C8 246.3930 249.8500 265.1400 C.ar 0 LIG0 0.0366 3 C9 245.0140 249.9330 265.1010 C.ar 0 LIG0 0.0031 4 C10 244.3590 250.0050 263.8860 C.ar 0 LIG0 -0.0001 5 C11 245.0810 249.9940 262.7070 C.ar 0 LIG0 -0.0009 6 C12 246.4580 249.9110 262.7400 C.ar 0 LIG0 0.0162 7 O6 248.4750 249.7560 263.9930 O.3 0 LIG0 -0.4780 8 C5 249.1770 250.8520 264.5830 C.3 0 LIG0 0.1828 9 C4 250.5760 250.3960 265.0000 C.3 0 LIG0 -0.0294 10 N2 251.4360 250.3010 263.8130 N.4 0 LIG0 0.3866 11 C1 252.4390 251.3750 263.8480 C.3 0 LIG0 -0.1006 12 C3 252.1140 248.9980 263.8000 C.3 0 LIG0 -0.1006 13 H23 250.8720 250.3960 262.9810 H 0 LIG0 -0.0798 14 C13 247.2440 249.8990 261.4530 C.3 0 LIG0 0.0557 15 C14 246.9630 248.6210 260.7050 C.ar 0 LIG0 -0.0177 16 C15 245.7860 248.4800 259.9960 C.ar 0 LIG0 -0.0039 17 C16 245.5280 247.3090 259.3090 C.ar 0 LIG0 -0.0003 18 C17 246.4500 246.2780 259.3320 C.ar 0 LIG0 -0.0000 19 C18 247.6280 246.4190 260.0410 C.ar 0 LIG0 -0.0003 20 C19 247.8870 247.5930 260.7220 C.ar 0 LIG0 -0.0039 @BOND 1 17 18 ar 2 17 16 ar 3 18 19 ar 4 16 15 ar 5 19 20 ar 6 15 20 ar 7 15 14 1 8 14 6 1 9 5 6 ar 10 5 4 ar 11 6 1 ar 12 13 10 1 13 12 10 1 14 10 11 1 15 10 9 1 16 4 3 ar 17 1 7 1 18 1 2 ar 19 7 8 1 20 8 9 1 21 3 2 ar @MOLECULE LEDOCK_2186 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C8 246.5720 249.3000 261.0540 C.ar 0 LIG0 0.0069 2 C9 245.3820 249.7120 261.4920 C.ar 0 LIG0 0.0023 3 C10 245.3660 250.1640 262.8020 C.ar 0 LIG0 0.0023 4 C11 246.5450 250.1260 263.4230 C.ar 0 LIG0 0.0070 5 S21 247.7660 249.4820 262.3330 S.2 0 LIG0 -0.0956 6 C12 246.7920 250.5640 264.8430 C.3 0 LIG0 0.0333 7 C13 248.2560 250.9830 265.0000 C.3 0 LIG0 0.0099 8 C14 249.0440 249.8470 265.6560 C.3 0 LIG0 0.0267 9 C15 250.4830 249.9140 265.2130 C.ar 0 LIG0 -0.0222 10 C16 251.0090 248.9120 264.4200 C.ar 0 LIG0 -0.0043 11 C17 252.3300 248.9720 264.0140 C.ar 0 LIG0 -0.0003 12 C18 253.1230 250.0350 264.4020 C.ar 0 LIG0 -0.0000 13 C19 252.5970 251.0380 265.1940 C.ar 0 LIG0 -0.0003 14 C20 251.2760 250.9780 265.5990 C.ar 0 LIG0 -0.0043 15 C7 246.8520 248.7620 259.6750 C.3 0 LIG0 0.0330 16 C6 247.5110 247.3860 259.7870 C.3 0 LIG0 0.0058 17 C5 246.4780 246.2990 259.4910 C.3 0 LIG0 0.0122 18 C4 246.9600 244.9660 260.0670 C.3 0 LIG0 0.1141 19 C2 245.8050 244.0020 260.1410 C.2 0 LIG0 0.3649 20 O1 245.1050 243.9650 261.1380 O.co2 0 LIG0 -0.2457 21 O3 245.5700 243.2590 259.2050 O.co2 0 LIG0 -0.2457 @BOND 1 21 19 ar 2 17 16 1 3 17 18 1 4 15 16 1 5 15 1 1 6 18 19 1 7 19 20 ar 8 1 2 ar 9 1 5 ar 10 2 3 ar 11 5 4 ar 12 3 4 ar 13 4 6 1 14 11 12 ar 15 11 10 ar 16 12 13 ar 17 10 9 ar 18 6 7 1 19 7 8 1 20 13 14 ar 21 9 14 ar 22 9 8 1 @MOLECULE LEDOCK_4207 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C6 249.3860 249.6140 264.3200 C.ar 0 LIG0 0.0350 2 C7 248.3190 250.2050 265.0130 C.ar 0 LIG0 0.0060 3 C8 247.0830 250.3120 264.4200 C.ar 0 LIG0 0.0371 4 C9 246.8830 249.8400 263.1280 C.ar 0 LIG0 0.1430 5 C12 247.9420 249.2400 262.4260 C.ar 0 LIG0 0.0873 6 C24 249.1930 249.1320 263.0240 C.ar 0 LIG0 0.0104 7 C13 247.7290 248.7320 261.0570 C.2 0 LIG0 0.2487 8 O14 247.4670 249.5050 260.1570 O.2 0 LIG0 -0.2700 9 N15 247.8240 247.4120 260.8050 N.am 0 LIG0 -0.3029 10 H37 248.0340 246.7940 261.5240 H 0 LIG0 0.1497 11 C16 247.6130 246.9070 259.4470 C.3 0 LIG0 0.0689 12 C17 246.3820 245.9990 259.4240 C.3 0 LIG0 -0.0381 13 C18 245.1430 246.8050 258.9780 C.3 0 LIG0 -0.0213 14 C19 245.0420 246.4800 257.4640 C.3 0 LIG0 -0.0248 15 C20 245.5020 245.0010 257.4300 C.3 0 LIG0 -0.0773 16 N21 246.5760 244.9170 258.4430 N.4 0 LIG0 0.3893 17 H47 247.4740 245.0200 257.9950 H 0 LIG0 -0.0795 18 C22 246.5080 243.6150 259.1220 C.3 0 LIG0 -0.0773 19 C23 247.1590 242.5460 258.2430 C.3 0 LIG0 -0.0250 20 O10 245.6640 249.9520 262.5480 O.3 0 LIG0 -0.4713 21 C11 244.5370 250.0500 263.4220 C.3 0 LIG0 0.2525 22 C4 250.7050 249.5020 264.9580 C.2 0 LIG0 0.1730 23 O5 251.4030 248.5350 264.7430 O.2 0 LIG0 -0.2913 24 C3 251.1920 250.5930 265.8780 C.3 0 LIG0 0.0692 25 C2 252.3230 251.3660 265.1990 C.3 0 LIG0 0.0081 26 C1 251.7290 252.4030 264.2440 C.3 0 LIG0 0.0005 @BOND 1 15 14 1 2 15 16 1 3 14 13 1 4 17 16 1 5 19 18 1 6 16 18 1 7 16 12 1 8 13 12 1 9 12 11 1 10 11 9 1 11 8 7 2 12 9 7 am 13 9 10 1 14 7 5 1 15 5 6 ar 16 5 4 ar 17 20 4 1 18 20 21 1 19 6 1 ar 20 4 3 ar 21 26 25 1 22 1 22 1 23 1 2 ar 24 3 2 ar 25 23 22 2 26 22 24 1 27 25 24 1 @MOLECULE LEDOCK_3176 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C1 249.1390 248.6250 261.3170 C.3 0 LIG0 0.0343 2 C2 247.6930 249.0320 261.4380 C.ar 0 LIG0 0.0152 3 C3 247.2340 249.6290 262.6000 C.ar 0 LIG0 0.1352 4 C10 245.9000 249.9990 262.7110 C.ar 0 LIG0 0.0366 5 C11 245.0270 249.7830 261.6610 C.ar 0 LIG0 0.0032 6 C12 245.4740 249.1880 260.4990 C.ar 0 LIG0 0.0031 7 C13 246.8120 248.8080 260.3780 C.ar 0 LIG0 0.0379 8 C14 247.2930 248.1710 259.1350 C.2 0 LIG0 0.1953 9 O15 247.9910 248.7960 258.3620 O.2 0 LIG0 -0.2866 10 C16 246.9250 246.7720 258.8330 C.ar 0 LIG0 0.0390 11 C17 247.3420 245.7390 259.6760 C.ar 0 LIG0 0.0040 12 C18 246.9960 244.4370 259.3880 C.ar 0 LIG0 0.0115 13 C19 246.2340 244.1500 258.2660 C.ar 0 LIG0 0.0577 14 Cl20 245.8000 242.5080 257.9120 Cl 0 LIG0 -0.0822 15 C21 245.8180 245.1710 257.4270 C.ar 0 LIG0 0.0115 16 C22 246.1540 246.4790 257.7050 C.ar 0 LIG0 0.0040 17 O4 248.0900 249.8500 263.6330 O.3 0 LIG0 -0.4680 18 C5 247.7450 250.8920 264.5480 C.3 0 LIG0 0.2677 19 C6 249.0200 251.5850 265.0340 C.3 0 LIG0 0.0598 20 C7 247.0140 250.3030 265.7270 C.2 0 LIG0 0.4040 21 O8 247.6330 249.7230 266.6020 O.co2 0 LIG0 -0.2416 22 O9 245.8010 250.4070 265.8050 O.co2 0 LIG0 -0.2416 @BOND 1 15 16 ar 2 15 13 ar 3 16 10 ar 4 14 13 1 5 13 12 ar 6 9 8 2 7 10 8 1 8 10 11 ar 9 8 7 1 10 12 11 ar 11 7 6 ar 12 7 2 ar 13 6 5 ar 14 1 2 1 15 2 3 ar 16 5 4 ar 17 3 4 ar 18 3 17 1 19 17 18 1 20 18 19 1 21 18 20 1 22 20 22 ar 23 20 21 ar @MOLECULE LEDOCK_3664 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N14 247.9990 250.5900 262.8720 N.4 0 LIG0 0.3878 2 H36 248.8450 250.1300 263.1770 H 0 LIG0 -0.0842 3 H37 248.2330 251.3330 262.2310 H 0 LIG0 -0.0842 4 C2 247.2990 251.1480 264.0370 C.3 0 LIG0 -0.0574 5 C1 245.8570 250.6410 264.0550 C.3 0 LIG0 -0.0231 6 C3 248.0120 250.7090 265.3180 C.3 0 LIG0 0.0050 7 C4 249.4990 250.8800 265.1510 C.ar 0 LIG0 -0.0243 8 C5 250.0510 252.1480 265.1420 C.ar 0 LIG0 -0.0044 9 C6 251.4160 252.3050 264.9880 C.ar 0 LIG0 -0.0004 10 C7 252.2280 251.1970 264.8430 C.ar 0 LIG0 0.0038 11 C8 251.6750 249.9300 264.8500 C.ar 0 LIG0 0.0711 12 C13 250.3110 249.7710 265.0110 C.ar 0 LIG0 -0.0005 13 C9 252.5610 248.7200 264.6900 C.3 0 LIG0 0.4186 14 F10 251.8050 247.5590 264.8840 F 0 LIG0 -0.1659 15 F11 253.5900 248.7680 265.6340 F 0 LIG0 -0.1659 16 F12 253.1070 248.7100 263.4040 F 0 LIG0 -0.1659 17 C15 247.1300 249.6160 262.1980 C.3 0 LIG0 -0.0333 18 C16 247.4940 249.5500 260.7130 C.3 0 LIG0 0.1857 19 O17 246.5580 248.6790 260.0230 O.3 0 LIG0 -0.4478 20 C18 247.0150 248.0310 258.9350 C.2 0 LIG0 0.3411 21 O19 247.7000 248.6180 258.1210 O.2 0 LIG0 -0.2449 22 C20 246.6840 246.6060 258.7310 C.ar 0 LIG0 0.0756 23 C21 247.1130 245.6470 259.6520 C.ar 0 LIG0 0.0064 24 C22 246.7990 244.3180 259.4560 C.ar 0 LIG0 0.0002 25 C23 246.0600 243.9340 258.3490 C.ar 0 LIG0 0.0000 26 C24 245.6320 244.8790 257.4340 C.ar 0 LIG0 0.0002 27 C25 245.9390 246.2120 257.6190 C.ar 0 LIG0 0.0064 @BOND 1 26 27 ar 2 26 25 ar 3 27 22 ar 4 21 20 2 5 25 24 ar 6 22 20 1 7 22 23 ar 8 20 19 1 9 24 23 ar 10 19 18 1 11 18 17 1 12 17 1 1 13 3 1 1 14 1 2 1 15 1 4 1 16 16 13 1 17 4 5 1 18 4 6 1 19 13 11 1 20 13 14 1 21 13 15 1 22 10 11 ar 23 10 9 ar 24 11 12 ar 25 9 8 ar 26 12 7 ar 27 8 7 ar 28 7 6 1 @MOLECULE LEDOCK_138 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C1 243.9370 250.8270 264.4330 C.3 0 LIG0 0.1298 2 C2 245.4180 250.5500 264.3800 C.2 0 LIG0 0.3013 3 N3 246.0930 250.5070 265.5080 N.2 0 LIG0 -0.0474 4 C4 247.4030 250.2600 265.5080 C.3 0 LIG0 0.3192 5 N5 248.3530 250.1500 266.4850 N.pl3 0 LIG0 -0.2890 6 C6 249.5750 249.8870 265.9230 C.2 0 LIG0 0.0612 7 C7 249.4580 249.8210 264.5870 C.2 0 LIG0 0.0244 8 C8 248.0490 250.0600 264.2740 C.2 0 LIG0 0.1234 9 C9 247.2880 250.1220 263.0970 C.2 0 LIG0 0.2740 10 N18 245.9850 250.3680 263.2010 N.pl3 0 LIG0 -0.1716 11 H22 248.1860 250.2440 267.4370 H 0 LIG0 0.1510 12 H33 245.4440 250.4140 262.3980 H 0 LIG0 0.3015 13 N10 247.8790 249.9310 261.8610 N.pl3 0 LIG0 -0.2196 14 H25 248.8410 249.8330 261.7930 H 0 LIG0 0.2923 15 C11 247.0490 249.8750 260.6540 C.3 0 LIG0 0.2264 16 C12 246.8450 248.4370 260.2520 C.ar 0 LIG0 0.0241 17 C13 247.9070 247.5540 260.2770 C.ar 0 LIG0 -0.0003 18 C14 247.7190 246.2360 259.9080 C.ar 0 LIG0 -0.0002 19 C15 246.4690 245.8000 259.5120 C.ar 0 LIG0 -0.0000 20 C16 245.4050 246.6830 259.4870 C.ar 0 LIG0 -0.0002 21 C17 245.5930 248.0010 259.8610 C.ar 0 LIG0 -0.0003 @BOND 1 20 19 ar 2 20 21 ar 3 19 18 ar 4 21 16 ar 5 18 17 ar 6 16 17 ar 7 16 15 1 8 15 13 1 9 14 13 1 10 13 9 1 11 12 10 1 12 9 10 1 13 9 8 2 14 10 2 1 15 8 7 1 16 8 4 1 17 2 1 1 18 2 3 2 19 7 6 2 20 4 3 1 21 4 5 1 22 6 5 1 23 5 11 1 @MOLECULE LEDOCK_1698 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N11 248.1920 248.9900 261.7580 N.4 0 LIG0 0.3891 2 H32 248.6400 249.8010 261.3600 H 0 LIG0 -0.0841 3 H33 248.8920 248.3630 262.1230 H 0 LIG0 -0.0841 4 C2 247.2950 249.4090 262.8430 C.3 0 LIG0 -0.0173 5 C1 246.0020 249.9700 262.2490 C.3 0 LIG0 -0.0197 6 C3 247.9800 250.4880 263.6830 C.3 0 LIG0 0.1842 7 O4 248.7090 249.8720 264.7470 O.3 0 LIG0 -0.4777 8 C5 250.0560 249.7730 264.5980 C.ar 0 LIG0 0.1384 9 C6 250.6060 248.6640 263.9750 C.ar 0 LIG0 0.0369 10 C7 251.9760 248.5650 263.8240 C.ar 0 LIG0 0.0031 11 C8 252.7980 249.5740 264.2960 C.ar 0 LIG0 0.0002 12 C9 252.2530 250.6810 264.9170 C.ar 0 LIG0 0.0031 13 C10 250.8830 250.7860 265.0650 C.ar 0 LIG0 0.0369 14 C12 247.4140 248.3020 260.7190 C.3 0 LIG0 -0.0573 15 C13 247.4980 249.0930 259.4110 C.3 0 LIG0 -0.0231 16 C14 247.9810 246.8970 260.5010 C.3 0 LIG0 0.0050 17 C15 247.0410 246.1030 259.6330 C.ar 0 LIG0 -0.0242 18 C16 246.6740 244.8230 260.0010 C.ar 0 LIG0 -0.0043 19 C17 245.8100 244.0950 259.2040 C.ar 0 LIG0 -0.0003 20 C18 245.3140 244.6480 258.0380 C.ar 0 LIG0 -0.0000 21 C19 245.6800 245.9270 257.6680 C.ar 0 LIG0 -0.0003 22 C20 246.5410 246.6580 258.4690 C.ar 0 LIG0 -0.0043 @BOND 1 21 20 ar 2 21 22 ar 3 20 19 ar 4 22 17 ar 5 19 18 ar 6 15 14 1 7 17 18 ar 8 17 16 1 9 16 14 1 10 14 1 1 11 2 1 1 12 1 3 1 13 1 4 1 14 5 4 1 15 4 6 1 16 6 7 1 17 10 9 ar 18 10 11 ar 19 9 8 ar 20 11 12 ar 21 8 7 1 22 8 13 ar 23 12 13 ar @MOLECULE LEDOCK_4269 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O7 246.3050 247.4740 260.3030 O.3 0 LIG0 -0.4433 2 C5 247.2740 246.6270 259.9230 C.2 0 LIG0 0.3167 3 O6 248.3670 246.6880 260.4340 O.2 0 LIG0 -0.2501 4 C4 246.9970 245.5970 258.8570 C.3 0 LIG0 0.0991 5 C2 246.3450 244.2830 259.2970 C.3 0 LIG0 0.0106 6 C1 246.7640 243.0090 258.5640 C.3 0 LIG0 0.0006 7 C3 246.0270 244.1170 260.7840 C.3 0 LIG0 0.0006 8 C20 245.5330 245.3150 258.5120 C.3 0 LIG0 0.0136 9 C21 245.2050 244.9970 257.0750 C.3 0 LIG0 0.0334 10 C22 244.1470 244.2780 256.7870 C.3 0 LIG0 0.1587 11 Cl23 242.6560 245.0590 256.3600 Cl 0 LIG0 -0.0971 12 Cl24 244.2360 242.5450 256.8300 Cl 0 LIG0 -0.0971 13 C8 246.6140 248.8920 260.2540 C.3 0 LIG0 0.2396 14 C9 246.4370 249.4930 261.6260 C.ar 0 LIG0 0.0808 15 C10 247.5240 249.6050 262.4750 C.ar 0 LIG0 0.1714 16 F11 248.7420 249.1770 262.0770 F 0 LIG0 -0.2019 17 C12 247.3620 250.1570 263.7370 C.ar 0 LIG0 0.1968 18 F13 248.4230 250.2670 264.5670 F 0 LIG0 -0.1993 19 C14 246.1130 250.5940 264.1470 C.ar 0 LIG0 0.1991 20 F15 245.9550 251.1330 265.3750 F 0 LIG0 -0.1993 21 C16 245.0260 250.4810 263.2940 C.ar 0 LIG0 0.1968 22 F17 243.8080 250.9090 263.6910 F 0 LIG0 -0.1993 23 C18 245.1910 249.9350 262.0310 C.ar 0 LIG0 0.1714 24 F19 244.1330 249.8290 261.1980 F 0 LIG0 -0.2019 @BOND 1 11 10 1 2 10 12 1 3 10 9 1 4 9 8 1 5 8 4 1 6 8 5 1 7 6 5 1 8 4 5 1 9 4 2 1 10 5 7 1 11 2 1 1 12 2 3 2 13 13 1 1 14 13 14 1 15 24 23 1 16 14 23 ar 17 14 15 ar 18 23 21 ar 19 16 15 1 20 15 17 ar 21 21 22 1 22 21 19 ar 23 17 19 ar 24 17 18 1 25 19 20 1 @MOLECULE LEDOCK_1382 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C6 247.8660 249.0590 262.3860 C.2 0 LIG0 0.0113 2 C7 249.1110 248.9560 262.8650 C.2 0 LIG0 -0.0476 3 C5 246.8630 249.8890 263.0970 C.ar 0 LIG0 0.0010 4 C4 247.2650 250.7600 264.1080 C.ar 0 LIG0 -0.0003 5 C3 246.3260 251.5290 264.7660 C.ar 0 LIG0 -0.0043 6 C2 244.9900 251.4350 264.4240 C.ar 0 LIG0 -0.0218 7 C1 243.9700 252.2780 265.1470 C.3 0 LIG0 0.0310 8 C21 244.5850 250.5710 263.4230 C.ar 0 LIG0 -0.0043 9 C20 245.5150 249.8020 262.7540 C.ar 0 LIG0 -0.0003 10 C14 247.4880 248.3450 261.1430 C.ar 0 LIG0 0.0809 11 C15 247.0050 249.0660 260.0520 C.ar 0 LIG0 0.0191 12 C16 246.6570 248.3870 258.8970 C.ar 0 LIG0 0.0031 13 C17 246.8010 247.0070 258.8720 C.ar 0 LIG0 0.0207 14 C18 247.2790 246.3540 259.9940 C.ar 0 LIG0 0.0988 15 N19 247.6090 247.0250 261.0770 N.ar 0 LIG0 -0.2438 16 C8 249.4950 249.6830 264.1280 C.3 0 LIG0 -0.0502 17 N9 250.8730 250.1790 264.0090 N.4 0 LIG0 0.3896 18 C10 251.8300 249.0590 264.1310 C.3 0 LIG0 -0.0770 19 C11 253.0660 249.5970 264.8760 C.3 0 LIG0 -0.0249 20 C12 252.7320 251.0740 265.1920 C.3 0 LIG0 -0.0249 21 C13 251.1850 251.1020 265.1290 C.3 0 LIG0 -0.0770 22 H30 250.9990 250.6490 263.1240 H 0 LIG0 -0.0792 @BOND 1 13 12 ar 2 13 14 ar 3 12 11 ar 4 14 15 ar 5 11 10 ar 6 15 10 ar 7 10 1 1 8 1 2 2 9 1 3 1 10 9 3 ar 11 9 8 ar 12 2 16 1 13 3 4 ar 14 22 17 1 15 8 6 ar 16 17 16 1 17 17 18 1 18 17 21 1 19 4 5 ar 20 18 19 1 21 6 5 ar 22 6 7 1 23 19 20 1 24 21 20 1 @MOLECULE LEDOCK_1349 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C1 247.8070 248.2370 261.4960 C.3 0 LIG0 0.0343 2 C2 246.4870 248.7630 261.0000 C.ar 0 LIG0 0.0152 3 C3 245.6710 249.5010 261.8420 C.ar 0 LIG0 0.1352 4 C10 244.4560 249.9900 261.3800 C.ar 0 LIG0 0.0366 5 C11 244.0500 249.7370 260.0830 C.ar 0 LIG0 0.0032 6 C12 244.8520 248.9980 259.2360 C.ar 0 LIG0 0.0031 7 C13 246.0770 248.5060 259.6900 C.ar 0 LIG0 0.0379 8 C14 246.9380 247.7140 258.7860 C.2 0 LIG0 0.1953 9 O15 247.9360 248.2160 258.3040 O.2 0 LIG0 -0.2866 10 C16 246.5880 246.3140 258.4700 C.ar 0 LIG0 0.0390 11 C17 245.7310 246.0300 257.4050 C.ar 0 LIG0 0.0040 12 C18 245.4090 244.7210 257.1130 C.ar 0 LIG0 0.0115 13 C19 245.9330 243.6900 257.8760 C.ar 0 LIG0 0.0577 14 Cl20 245.5220 242.0460 257.5040 Cl 0 LIG0 -0.0822 15 C21 246.7840 243.9660 258.9340 C.ar 0 LIG0 0.0115 16 C22 247.1190 245.2690 259.2310 C.ar 0 LIG0 0.0040 17 O4 246.0630 249.7500 263.1180 O.3 0 LIG0 -0.4680 18 C5 245.3870 250.8000 263.8130 C.3 0 LIG0 0.2677 19 C6 244.0600 250.2740 264.3640 C.3 0 LIG0 0.0598 20 C7 246.2460 251.2860 264.9500 C.2 0 LIG0 0.4040 21 O8 246.8730 252.3250 264.8380 O.co2 0 LIG0 -0.2416 22 O9 246.3160 250.6400 265.9820 O.co2 0 LIG0 -0.2416 @BOND 1 12 11 ar 2 12 13 ar 3 11 10 ar 4 14 13 1 5 13 15 ar 6 9 8 2 7 10 8 1 8 10 16 ar 9 8 7 1 10 15 16 ar 11 6 7 ar 12 6 5 ar 13 7 2 ar 14 5 4 ar 15 2 1 1 16 2 3 ar 17 4 3 ar 18 3 17 1 19 17 18 1 20 18 19 1 21 18 20 1 22 21 20 ar 23 20 22 ar @MOLECULE LEDOCK_137 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C1 247.1390 248.7890 259.6660 C.3 0 LIG0 0.1298 2 C2 246.8000 249.3600 261.0180 C.2 0 LIG0 0.3013 3 N3 245.5450 249.3470 261.4100 N.2 0 LIG0 -0.0474 4 C4 245.1990 249.8350 262.6020 C.3 0 LIG0 0.3192 5 N5 244.0160 249.9570 263.2770 N.pl3 0 LIG0 -0.2890 6 C6 244.2290 250.5530 264.4930 C.2 0 LIG0 0.0612 7 C7 245.5340 250.8300 264.6420 C.2 0 LIG0 0.0244 8 C8 246.2050 250.3750 263.4250 C.2 0 LIG0 0.1234 9 C9 247.5290 250.3720 262.9600 C.2 0 LIG0 0.2740 10 N18 247.7750 249.8570 261.7590 N.pl3 0 LIG0 -0.1716 11 H22 243.1520 249.6660 262.9430 H 0 LIG0 0.1510 12 H33 248.6830 249.8460 261.4220 H 0 LIG0 0.3015 13 N10 248.5510 250.8910 263.7320 N.pl3 0 LIG0 -0.2196 14 H25 249.0910 251.6230 263.3950 H 0 LIG0 0.2923 15 C11 248.8190 250.3360 265.0620 C.3 0 LIG0 0.2264 16 C12 250.2610 249.9080 265.1460 C.ar 0 LIG0 0.0241 17 C13 251.1360 250.5810 265.9760 C.ar 0 LIG0 -0.0003 18 C14 252.4580 250.1860 266.0530 C.ar 0 LIG0 -0.0002 19 C15 252.9070 249.1180 265.2980 C.ar 0 LIG0 -0.0000 20 C16 252.0300 248.4440 264.4670 C.ar 0 LIG0 -0.0002 21 C17 250.7070 248.8360 264.3950 C.ar 0 LIG0 -0.0003 @BOND 1 1 2 1 2 2 3 2 3 2 10 1 4 3 4 1 5 12 10 1 6 10 9 1 7 4 5 1 8 4 8 1 9 11 5 1 10 9 8 2 11 9 13 1 12 5 6 1 13 14 13 1 14 8 7 1 15 13 15 1 16 21 20 ar 17 21 16 ar 18 20 19 ar 19 6 7 2 20 15 16 1 21 16 17 ar 22 19 18 ar 23 17 18 ar @MOLECULE LEDOCK_751 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C6 246.5140 249.2320 260.9990 C.ar 0 LIG0 0.1650 2 N7 245.2250 249.4470 260.7610 N.ar 0 LIG0 -0.1327 3 N8 244.4140 249.8510 261.6790 N.ar 0 LIG0 -0.1452 4 C9 244.8770 250.0800 262.9090 C.ar 0 LIG0 0.1236 5 C10 244.0610 250.5370 263.9590 C.ar 0 LIG0 0.0431 6 C11 244.6220 250.7420 265.1820 C.ar 0 LIG0 0.1006 7 N12 245.9110 250.5240 265.4080 N.ar 0 LIG0 -0.2406 8 C13 246.7320 250.0980 264.4770 C.ar 0 LIG0 0.1195 9 C14 246.2550 249.8590 263.1790 C.ar 0 LIG0 0.1211 10 N15 247.0400 249.4300 262.1870 N.ar 0 LIG0 -0.2254 11 C5 247.3970 248.7490 259.8780 C.3 0 LIG0 0.0938 12 C4 247.0040 247.3430 259.5010 C.ar 0 LIG0 -0.0145 13 C3 247.2310 246.3020 260.3800 C.ar 0 LIG0 -0.0038 14 C2 246.8710 245.0130 260.0350 C.ar 0 LIG0 -0.0003 15 C1 246.2850 244.7650 258.8080 C.ar 0 LIG0 -0.0000 16 C17 246.0590 245.8070 257.9280 C.ar 0 LIG0 -0.0003 17 C16 246.4140 247.0960 258.2750 C.ar 0 LIG0 -0.0038 @BOND 1 16 17 ar 2 16 15 ar 3 17 12 ar 4 15 14 ar 5 12 11 1 6 12 13 ar 7 11 1 1 8 14 13 ar 9 2 1 ar 10 2 3 ar 11 1 10 ar 12 3 4 ar 13 10 9 ar 14 4 9 ar 15 4 5 ar 16 9 8 ar 17 5 6 ar 18 8 7 ar 19 6 7 ar @MOLECULE LEDOCK_3174 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C1 249.0100 248.7320 261.1900 C.3 0 LIG0 0.0343 2 C2 247.5560 249.0930 261.3610 C.ar 0 LIG0 0.0152 3 C3 247.1130 249.6510 262.5470 C.ar 0 LIG0 0.1352 4 C10 245.7720 249.9780 262.7030 C.ar 0 LIG0 0.0366 5 C11 244.8770 249.7590 261.6730 C.ar 0 LIG0 0.0032 6 C12 245.3070 249.2020 260.4860 C.ar 0 LIG0 0.0031 7 C13 246.6530 248.8650 260.3210 C.ar 0 LIG0 0.0379 8 C14 247.1170 248.2700 259.0510 C.2 0 LIG0 0.1953 9 O15 247.7590 248.9370 258.2650 O.2 0 LIG0 -0.2866 10 C16 246.8000 246.8610 258.7370 C.ar 0 LIG0 0.0390 11 C17 247.2960 245.8340 259.5440 C.ar 0 LIG0 0.0040 12 C18 246.9970 244.5220 259.2460 C.ar 0 LIG0 0.0115 13 C19 246.2060 244.2200 258.1490 C.ar 0 LIG0 0.0577 14 Cl20 245.8320 242.5660 257.7820 Cl 0 LIG0 -0.0822 15 C21 245.7110 245.2350 257.3460 C.ar 0 LIG0 0.0115 16 C22 245.9990 246.5510 257.6350 C.ar 0 LIG0 0.0040 17 O4 247.9900 249.8760 263.5620 O.3 0 LIG0 -0.4680 18 C5 247.6790 250.9390 264.4630 C.3 0 LIG0 0.2677 19 C6 248.9610 251.6900 264.8280 C.3 0 LIG0 0.0598 20 C7 247.0580 250.3720 265.7140 C.2 0 LIG0 0.4040 21 O8 245.8490 250.4140 265.8670 O.co2 0 LIG0 -0.2416 22 O9 247.7640 249.8720 266.5720 O.co2 0 LIG0 -0.2416 @BOND 1 15 16 ar 2 15 13 ar 3 16 10 ar 4 14 13 1 5 13 12 ar 6 9 8 2 7 10 8 1 8 10 11 ar 9 8 7 1 10 12 11 ar 11 7 6 ar 12 7 2 ar 13 6 5 ar 14 1 2 1 15 2 3 ar 16 5 4 ar 17 3 4 ar 18 3 17 1 19 17 18 1 20 18 19 1 21 18 20 1 22 20 21 ar 23 20 22 ar @MOLECULE LEDOCK_3633 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 C12 246.6370 246.6310 259.1490 C.ar 0 LIG0 -0.0138 2 C13 246.9770 245.9860 260.3260 C.ar 0 LIG0 -0.0038 3 C14 246.9930 244.6040 260.3870 C.ar 0 LIG0 -0.0002 4 C15 246.6790 243.8580 259.2700 C.ar 0 LIG0 0.0032 5 C16 246.3400 244.5000 258.0770 C.ar 0 LIG0 0.0386 6 C25 246.3210 245.8960 258.0240 C.ar 0 LIG0 -0.0006 7 C10 246.6180 248.1360 259.0940 C.3 0 LIG0 0.0991 8 C11 247.9990 248.6490 258.6820 C.3 0 LIG0 0.0143 9 C8 246.2640 248.6830 260.4530 C.2 0 LIG0 0.2308 10 N7 247.2020 249.2990 261.1980 N.am 0 LIG0 -0.2691 11 H32 248.0860 249.4570 260.8300 H 0 LIG0 0.1563 12 O9 245.1320 248.5690 260.8770 O.2 0 LIG0 -0.2744 13 C6 246.9030 249.7110 262.4950 C.ar 0 LIG0 0.1338 14 N5 245.6390 249.7980 262.8820 N.ar 0 LIG0 -0.2290 15 C4 245.3140 250.1840 264.1000 C.ar 0 LIG0 0.1000 16 C3 246.2880 250.5130 265.0240 C.ar 0 LIG0 0.0165 17 C2 247.6250 250.4350 264.6580 C.ar 0 LIG0 -0.0175 18 C1 248.7130 250.7860 265.6380 C.3 0 LIG0 0.0312 19 C26 247.9350 250.0220 263.3730 C.ar 0 LIG0 0.0302 20 C17 246.0030 243.7080 256.8760 C.2 0 LIG0 0.1955 21 O18 246.7800 243.6590 255.9430 O.2 0 LIG0 -0.2866 22 C19 244.7200 242.9770 256.8100 C.ar 0 LIG0 0.0390 23 C20 244.6130 241.6990 257.3640 C.ar 0 LIG0 0.0032 24 C21 243.4120 241.0220 257.2990 C.ar 0 LIG0 0.0001 25 C22 242.3170 241.6070 256.6880 C.ar 0 LIG0 0.0000 26 C23 242.4170 242.8730 256.1380 C.ar 0 LIG0 0.0001 27 C24 243.6100 243.5630 256.2010 C.ar 0 LIG0 0.0032 @BOND 1 21 20 2 2 26 27 ar 3 26 25 ar 4 27 22 ar 5 25 24 ar 6 22 20 1 7 22 23 ar 8 20 5 1 9 24 23 ar 10 6 5 ar 11 6 1 ar 12 5 4 ar 13 8 7 1 14 7 1 1 15 7 9 1 16 1 2 ar 17 4 3 ar 18 2 3 ar 19 9 12 2 20 9 10 am 21 11 10 1 22 10 13 1 23 13 14 ar 24 13 19 ar 25 14 15 ar 26 19 17 ar 27 15 16 ar 28 17 16 ar 29 17 18 1 @MOLECULE LEDOCK_1993 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C1 244.4190 249.3030 259.9020 C.3 0 LIG0 0.0719 2 C2 245.2080 249.5640 261.1600 C.ar 0 LIG0 0.1210 3 N3 244.6930 249.8850 262.3090 N.ar 0 LIG0 -0.2309 4 C4 245.6830 250.0420 263.2260 C.ar 0 LIG0 0.0983 5 C5 245.6970 250.3730 264.5840 C.ar 0 LIG0 0.0206 6 C6 246.8850 250.4580 265.2520 C.ar 0 LIG0 0.0016 7 C7 248.0830 250.2180 264.5960 C.ar 0 LIG0 0.0016 8 C8 248.0950 249.8900 263.2570 C.ar 0 LIG0 0.0188 9 C9 246.8980 249.7990 262.5610 C.ar 0 LIG0 0.0789 10 N10 246.5640 249.5020 261.2550 N.ar 0 LIG0 -0.3106 11 C11 247.4970 249.1750 260.1740 C.3 0 LIG0 0.1339 12 C12 247.2380 247.7710 259.6950 C.ar 0 LIG0 0.0005 13 C13 246.6210 247.5590 258.4760 C.ar 0 LIG0 -0.0015 14 C14 246.3870 246.2710 258.0340 C.ar 0 LIG0 0.0111 15 C15 246.7720 245.1920 258.8110 C.ar 0 LIG0 0.0577 16 Cl16 246.4800 243.5730 258.2570 Cl 0 LIG0 -0.0822 17 C17 247.3900 245.4050 260.0310 C.ar 0 LIG0 0.0111 18 C18 247.6230 246.6940 260.4720 C.ar 0 LIG0 -0.0015 @BOND 1 14 13 ar 2 14 15 ar 3 16 15 1 4 13 12 ar 5 15 17 ar 6 12 11 1 7 12 18 ar 8 1 2 1 9 17 18 ar 10 11 10 1 11 2 10 ar 12 2 3 ar 13 10 9 ar 14 3 4 ar 15 9 4 ar 16 9 8 ar 17 4 5 ar 18 8 7 ar 19 5 6 ar 20 7 6 ar @MOLECULE LEDOCK_2335 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 N2 246.1030 248.5720 260.0110 N.3 0 LIG0 -0.2162 2 N1 244.9340 248.9030 259.2160 N.3 0 LIG0 -0.2662 3 H21 245.2010 249.2970 258.3250 H 0 LIG0 0.1371 4 H22 244.3400 248.0970 259.0900 H 0 LIG0 0.1371 5 C3 247.1210 247.8960 259.1950 C.3 0 LIG0 0.1146 6 C4 246.7370 246.4510 259.0090 C.ar 0 LIG0 -0.0048 7 C5 246.1760 246.0330 257.8180 C.ar 0 LIG0 -0.0029 8 C6 245.8240 244.7060 257.6480 C.ar 0 LIG0 -0.0003 9 C7 246.0340 243.7990 258.6680 C.ar 0 LIG0 -0.0000 10 C8 246.5970 244.2170 259.8600 C.ar 0 LIG0 -0.0003 11 C9 246.9530 245.5430 260.0290 C.ar 0 LIG0 -0.0029 12 C10 246.6570 249.7700 260.6570 C.3 0 LIG0 0.1358 13 C11 246.9130 249.4780 262.1370 C.3 0 LIG0 0.2266 14 C12 245.6550 249.8050 262.9540 C.3 0 LIG0 0.2502 15 O13 245.9330 249.5350 264.3330 O.3 0 LIG0 -0.4685 16 C14 247.1130 250.0030 264.8220 C.ar 0 LIG0 0.1724 17 C15 247.2930 250.0990 266.1930 C.ar 0 LIG0 0.0400 18 C19 248.1400 250.3810 263.9630 C.ar 0 LIG0 0.1723 19 C16 248.4880 250.5690 266.7050 C.ar 0 LIG0 0.0033 20 C17 249.5080 250.9420 265.8520 C.ar 0 LIG0 0.0033 21 C18 249.3370 250.8490 264.4830 C.ar 0 LIG0 0.0400 22 O20 247.9830 250.3020 262.6130 O.3 0 LIG0 -0.4708 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 3 2 1 5 9 10 ar 6 6 5 1 7 6 11 ar 8 4 2 1 9 5 1 1 10 2 1 1 11 10 11 ar 12 1 12 1 13 12 13 1 14 13 22 1 15 13 14 1 16 22 18 1 17 14 15 1 18 18 21 ar 19 18 16 ar 20 15 16 1 21 21 20 ar 22 16 17 ar 23 20 19 ar 24 17 19 ar @MOLECULE LEDOCK_3230 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C7 246.1690 249.0240 260.2120 C.3 0 LIG0 0.1174 2 C8 244.9760 249.5170 260.7620 C.2 0 LIG0 0.0165 3 C9 244.9630 249.9850 262.0370 C.2 0 LIG0 0.0775 4 N10 246.0690 249.9890 262.7910 N.ar 0 LIG0 -0.3040 5 C11 245.9960 250.4640 264.0430 C.ar 0 LIG0 0.0801 6 C12 247.0860 250.4910 264.8510 C.ar 0 LIG0 0.0190 7 C13 248.3170 250.0180 264.3800 C.ar 0 LIG0 0.0030 8 C14 248.3930 249.5360 263.1090 C.ar 0 LIG0 0.0173 9 C15 247.2360 249.5270 262.3060 C.ar 0 LIG0 0.0617 10 C16 247.3080 249.0240 260.9950 C.2 0 LIG0 0.0151 11 N6 246.2040 248.5390 258.9050 N.pl3 0 LIG0 -0.3272 12 H22 246.1790 249.1570 258.1580 H 0 LIG0 0.1474 13 C5 246.2750 247.1630 258.6710 C.ar 0 LIG0 0.0459 14 C4 247.2900 246.4100 259.2490 C.ar 0 LIG0 0.0152 15 C3 247.3570 245.0500 259.0160 C.ar 0 LIG0 0.0135 16 C2 246.4160 244.4380 258.2090 C.ar 0 LIG0 0.0683 17 Cl1 246.5050 242.7290 257.9180 Cl 0 LIG0 -0.0814 18 C18 245.4030 245.1840 257.6310 C.ar 0 LIG0 0.0694 19 C17 245.3280 246.5450 257.8650 C.ar 0 LIG0 0.0266 20 Cl19 244.2240 244.4120 256.6190 Cl 0 LIG0 -0.0813 @BOND 1 20 18 1 2 18 19 ar 3 18 16 ar 4 19 13 ar 5 17 16 1 6 12 11 1 7 16 15 ar 8 13 11 1 9 13 14 ar 10 11 1 1 11 15 14 ar 12 1 2 1 13 1 10 1 14 2 3 2 15 10 9 2 16 3 4 1 17 9 4 ar 18 9 8 ar 19 4 5 ar 20 8 7 ar 21 5 6 ar 22 7 6 ar @MOLECULE LEDOCK_2467 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C10 246.8360 247.4470 259.5030 C.ar 0 LIG0 0.1864 2 N11 247.1590 246.2270 259.8180 N.ar 0 LIG0 -0.2201 3 C12 246.5580 245.3610 258.9620 C.ar 0 LIG0 0.0990 4 C13 246.5560 243.9690 258.8420 C.ar 0 LIG0 0.0206 5 C14 245.8340 243.3720 257.8490 C.ar 0 LIG0 0.0016 6 C15 245.0970 244.1340 256.9540 C.ar 0 LIG0 0.0016 7 C16 245.0820 245.5080 257.0530 C.ar 0 LIG0 0.0186 8 C17 245.8060 246.1330 258.0600 C.ar 0 LIG0 0.0760 9 N18 246.0080 247.4490 258.4250 N.ar 0 LIG0 -0.3313 10 H29 245.6260 248.2290 257.9930 H 0 LIG0 0.1679 11 S2 247.3930 248.8890 260.3510 S.3 0 LIG0 0.0395 12 O1 247.7970 249.7470 259.2920 O.3 0 LIG0 -0.1532 13 C3 245.8730 249.5320 261.1030 C.3 0 LIG0 0.1310 14 C4 246.1010 249.7650 262.5740 C.ar 0 LIG0 0.0719 15 C5 247.2980 250.3100 263.0030 C.ar 0 LIG0 0.0157 16 C6 247.4970 250.5210 264.3580 C.ar 0 LIG0 0.0028 17 C7 246.4830 250.1750 265.2370 C.ar 0 LIG0 0.0207 18 C8 245.3130 249.6360 264.7350 C.ar 0 LIG0 0.0985 19 N9 245.1550 249.4540 263.4390 N.ar 0 LIG0 -0.2472 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 5 4 ar 5 10 9 1 6 8 9 ar 7 8 3 ar 8 9 1 ar 9 4 3 ar 10 3 2 ar 11 12 11 1 12 1 2 ar 13 1 11 1 14 11 13 1 15 13 14 1 16 14 15 ar 17 14 19 ar 18 15 16 ar 19 19 18 ar 20 16 17 ar 21 18 17 ar @MOLECULE LEDOCK_150 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C9 247.3340 250.2940 264.4920 C.ar 0 LIG0 0.0403 2 C10 246.0290 250.3990 264.9780 C.ar 0 LIG0 0.0033 3 C11 244.9570 250.2390 264.1220 C.ar 0 LIG0 0.0015 4 C12 245.1720 249.9760 262.7810 C.ar 0 LIG0 0.0180 5 C13 246.4680 249.8690 262.2870 C.ar 0 LIG0 0.0909 6 C21 247.5490 250.0270 263.1390 C.ar 0 LIG0 0.0212 7 C2 248.4820 250.4640 265.4070 C.2 0 LIG0 0.1956 8 O1 248.3010 250.5020 266.6080 O.2 0 LIG0 -0.2866 9 C3 249.8490 250.5860 264.8610 C.ar 0 LIG0 0.0390 10 C4 250.4240 251.8470 264.6860 C.ar 0 LIG0 0.0032 11 C5 251.7010 251.9540 264.1760 C.ar 0 LIG0 0.0001 12 C6 252.4120 250.8160 263.8390 C.ar 0 LIG0 0.0000 13 C7 251.8490 249.5640 264.0100 C.ar 0 LIG0 0.0001 14 C8 250.5750 249.4410 264.5220 C.ar 0 LIG0 0.0032 15 N14 246.6780 249.6020 260.9320 N.pl3 0 LIG0 -0.0955 16 S15 246.6330 248.0410 260.3780 S.O2 0 LIG0 0.1359 17 O16 247.7000 247.3970 261.0600 O.2 0 LIG0 -0.1474 18 O17 245.2860 247.6380 260.5780 O.2 0 LIG0 -0.1474 19 C18 247.0000 248.1800 258.6070 C.3 0 LIG0 0.4669 20 F19 247.1280 246.9010 258.0560 F 0 LIG0 -0.1711 21 F20 248.1960 248.8850 258.4320 F 0 LIG0 -0.1711 @BOND 1 20 19 1 2 21 19 1 3 19 16 1 4 16 18 2 5 16 15 1 6 16 17 2 7 15 5 1 8 5 4 ar 9 5 6 ar 10 4 3 ar 11 6 1 ar 12 12 13 ar 13 12 11 ar 14 13 14 ar 15 3 2 ar 16 11 10 ar 17 1 2 ar 18 1 7 1 19 14 9 ar 20 10 9 ar 21 9 7 1 22 7 8 2 @MOLECULE LEDOCK_2684 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C10 247.2550 249.4060 263.1230 C.3 0 LIG0 0.2066 2 C9 247.5590 250.7210 263.8440 C.3 0 LIG0 0.0247 3 C8 248.7450 250.5210 264.7890 C.3 0 LIG0 -0.0733 4 N7 249.9990 250.6880 264.0420 N.4 0 LIG0 0.3896 5 C2 251.0010 249.7150 264.5270 C.3 0 LIG0 -0.0581 6 C1 251.0320 248.4860 263.6160 C.3 0 LIG0 -0.0229 7 C3 252.3510 250.4660 264.4600 C.3 0 LIG0 -0.0229 8 C4 251.9320 251.8980 264.8810 C.3 0 LIG0 -0.0229 9 C5 250.5290 252.0480 264.2570 C.3 0 LIG0 -0.0581 10 C6 249.6130 252.8160 265.2130 C.3 0 LIG0 -0.0229 11 H33 249.8310 250.5420 263.0580 H 0 LIG0 -0.0795 12 O11 246.4910 249.6810 261.9180 O.3 0 LIG0 -0.4454 13 C12 247.0750 249.3790 260.7420 C.2 0 LIG0 0.3442 14 O13 247.7800 250.1960 260.1850 O.2 0 LIG0 -0.2448 15 C14 246.8510 248.0570 260.1270 C.ar 0 LIG0 0.1092 16 C15 247.8110 247.0500 260.2550 C.ar 0 LIG0 0.0095 17 C16 247.5930 245.8170 259.6820 C.ar 0 LIG0 0.0004 18 C17 246.4300 245.5720 258.9710 C.ar 0 LIG0 0.0031 19 C18 245.4750 246.5590 258.8330 C.ar 0 LIG0 0.0368 20 C19 245.6740 247.8060 259.4060 C.ar 0 LIG0 0.1398 21 O20 244.7360 248.7750 259.2730 O.3 0 LIG0 -0.5053 22 H44 243.9430 248.6320 259.8070 H 0 LIG0 0.2922 @BOND 1 19 18 ar 2 19 20 ar 3 18 17 ar 4 21 20 1 5 21 22 1 6 20 15 ar 7 17 16 ar 8 15 16 ar 9 15 13 1 10 14 13 2 11 13 12 1 12 12 1 1 13 11 4 1 14 1 2 1 15 6 5 1 16 2 3 1 17 4 9 1 18 4 5 1 19 4 3 1 20 9 8 1 21 9 10 1 22 7 5 1 23 7 8 1 @MOLECULE LEDOCK_2826 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 S6 247.0670 249.2560 260.3180 S.O2 0 LIG0 0.0966 2 O7 247.7070 249.9150 259.2340 O.2 0 LIG0 -0.1482 3 O8 245.8800 249.7430 260.9320 O.2 0 LIG0 -0.1482 4 C5 246.7080 247.6230 259.7650 C.ar 0 LIG0 0.1272 5 C4 247.6270 246.6090 259.9600 C.ar 0 LIG0 0.0199 6 C3 247.3440 245.3270 259.5260 C.ar 0 LIG0 -0.0029 7 C2 246.1460 245.0610 258.8890 C.ar 0 LIG0 -0.0218 8 C1 245.8410 243.6650 258.4100 C.3 0 LIG0 0.0310 9 C19 245.2250 246.0740 258.6990 C.ar 0 LIG0 -0.0029 10 C18 245.5070 247.3560 259.1340 C.ar 0 LIG0 0.0199 11 N9 248.1980 249.1300 261.5210 N.am 0 LIG0 -0.0415 12 C10 247.8840 249.4410 262.7450 C.2 0 LIG0 0.3411 13 O11 246.7030 249.0380 263.2620 O.2 0 LIG0 -0.2493 14 N12 248.7530 250.1780 263.5100 N.am 0 LIG0 -0.2879 15 H25 249.6020 250.4690 263.1380 H 0 LIG0 0.1510 16 C13 248.4000 250.5290 264.8880 C.3 0 LIG0 0.0731 17 C14 249.3340 249.8050 265.8730 C.3 0 LIG0 0.0196 18 C15 250.0750 250.9020 266.6650 C.3 0 LIG0 0.0017 19 C16 249.1430 252.1360 266.5660 C.3 0 LIG0 0.0017 20 C17 248.6010 252.0410 265.1170 C.3 0 LIG0 0.0196 @BOND 1 8 7 1 2 9 7 ar 3 9 10 ar 4 7 6 ar 5 10 4 ar 6 2 1 2 7 6 5 ar 8 4 5 ar 9 4 1 1 10 1 3 2 11 1 11 1 12 11 12 am 13 12 13 2 14 12 14 am 15 15 14 1 16 14 16 1 17 16 20 1 18 16 17 1 19 20 19 1 20 17 18 1 21 19 18 1 @MOLECULE LEDOCK_503 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C8 246.5570 246.4840 259.7810 C.ar 0 LIG0 0.1386 2 C9 245.9190 247.0210 258.6580 C.ar 0 LIG0 0.0369 3 C10 245.6420 246.2460 257.5750 C.ar 0 LIG0 0.0031 4 C11 245.9970 244.8870 257.5810 C.ar 0 LIG0 0.0002 5 C12 245.7240 244.0570 256.4790 C.ar 0 LIG0 0.0000 6 C13 246.0830 242.7450 256.5180 C.ar 0 LIG0 0.0000 7 C14 246.7180 242.2080 257.6370 C.ar 0 LIG0 0.0000 8 C15 246.9970 242.9800 258.7230 C.ar 0 LIG0 0.0001 9 C16 246.6430 244.3400 258.7190 C.ar 0 LIG0 0.0030 10 C17 246.9210 245.1690 259.8180 C.ar 0 LIG0 0.0369 11 O7 246.8210 247.2840 260.8480 O.3 0 LIG0 -0.4735 12 C6 247.7140 248.3770 260.6320 C.3 0 LIG0 0.2290 13 C5 246.9670 249.6960 260.8460 C.3 0 LIG0 0.1663 14 N4 246.8870 249.9850 262.2790 N.am 0 LIG0 -0.1772 15 N3 247.9400 250.4820 263.0420 N.2 0 LIG0 -0.1839 16 C2 247.6340 250.6540 264.2720 C.2 0 LIG0 0.0639 17 C1 248.5390 251.1740 265.3590 C.3 0 LIG0 0.0494 18 C20 246.1870 250.2390 264.4300 C.3 0 LIG0 0.1297 19 C18 245.7830 249.8060 263.0340 C.2 0 LIG0 0.2502 20 O19 244.7020 249.3890 262.6740 O.2 0 LIG0 -0.2727 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 3 4 ar 5 3 2 ar 6 4 9 ar 7 7 8 ar 8 2 1 ar 9 9 8 ar 10 9 10 ar 11 1 10 ar 12 1 11 1 13 12 13 1 14 12 11 1 15 13 14 1 16 14 19 am 17 14 15 1 18 20 19 2 19 19 18 1 20 15 16 2 21 16 18 1 22 16 17 1 @MOLECULE LEDOCK_2212 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N14 247.2130 249.6010 260.5900 N.4 0 LIG0 0.3878 2 H36 246.2920 250.0110 260.5740 H 0 LIG0 -0.0842 3 H37 247.8770 250.2460 260.1900 H 0 LIG0 -0.0842 4 C2 247.2100 248.3560 259.8110 C.3 0 LIG0 -0.0574 5 C1 247.9000 248.5950 258.4670 C.3 0 LIG0 -0.0231 6 C3 245.7670 247.9070 259.5720 C.3 0 LIG0 0.0050 7 C4 245.7440 246.4330 259.2570 C.ar 0 LIG0 -0.0243 8 C5 246.2330 245.5240 260.1770 C.ar 0 LIG0 -0.0044 9 C6 246.2120 244.1720 259.8890 C.ar 0 LIG0 -0.0004 10 C7 245.7020 243.7290 258.6830 C.ar 0 LIG0 0.0038 11 C8 245.2140 244.6390 257.7640 C.ar 0 LIG0 0.0711 12 C13 245.2310 245.9910 258.0540 C.ar 0 LIG0 -0.0005 13 C9 244.6600 244.1580 256.4480 C.3 0 LIG0 0.4186 14 F10 244.6130 242.7590 256.4460 F 0 LIG0 -0.1659 15 F11 243.3680 244.6650 256.2730 F 0 LIG0 -0.1659 16 F12 245.4810 244.5980 255.4060 F 0 LIG0 -0.1659 17 C15 247.5920 249.3080 261.9790 C.3 0 LIG0 -0.0333 18 C16 247.4470 250.5750 262.8260 C.3 0 LIG0 0.1857 19 O17 247.6700 250.2490 264.2230 O.3 0 LIG0 -0.4478 20 C18 248.4880 251.0650 264.9180 C.2 0 LIG0 0.3411 21 O19 248.0260 251.9910 265.5550 O.2 0 LIG0 -0.2449 22 C20 249.9480 250.8340 264.9040 C.ar 0 LIG0 0.0756 23 C21 250.8100 251.8160 264.4100 C.ar 0 LIG0 0.0064 24 C22 252.1700 251.5920 264.3970 C.ar 0 LIG0 0.0002 25 C23 252.6830 250.4010 264.8820 C.ar 0 LIG0 0.0000 26 C24 251.8350 249.4240 265.3740 C.ar 0 LIG0 0.0002 27 C25 250.4710 249.6330 265.3890 C.ar 0 LIG0 0.0064 @BOND 1 16 13 1 2 15 13 1 3 14 13 1 4 13 11 1 5 11 12 ar 6 11 10 ar 7 12 7 ar 8 5 4 1 9 10 9 ar 10 7 6 1 11 7 8 ar 12 6 4 1 13 4 1 1 14 9 8 ar 15 3 1 1 16 2 1 1 17 1 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 24 23 ar 22 24 25 ar 23 23 22 ar 24 25 26 ar 25 22 20 1 26 22 27 ar 27 20 21 2 28 26 27 ar @MOLECULE LEDOCK_3364 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C7 246.7880 248.6140 260.7670 C.ar 0 LIG0 0.1722 2 C8 247.9710 248.7240 261.4790 C.ar 0 LIG0 0.0398 3 C9 247.9980 249.4290 262.6680 C.ar 0 LIG0 0.0004 4 C10 246.8510 250.0360 263.1430 C.ar 0 LIG0 -0.0001 5 C18 245.6660 249.9290 262.4360 C.ar 0 LIG0 0.0371 6 C19 245.6310 249.2190 261.2470 C.ar 0 LIG0 0.1719 7 C11 246.8870 250.8090 264.4360 C.3 0 LIG0 0.1566 8 S12 248.5460 250.7260 265.1910 S.3 0 LIG0 -0.0422 9 C13 247.9810 249.9160 266.6620 C.2 0 LIG0 0.2994 10 O14 248.6700 249.5750 267.6040 O.2 0 LIG0 -0.2607 11 N15 246.6620 249.7440 266.5490 N.am 0 LIG0 -0.1344 12 C16 246.0070 250.1520 265.4760 C.2 0 LIG0 0.2628 13 O17 244.8090 250.0130 265.3370 O.2 0 LIG0 -0.2716 14 O20 244.4660 249.1130 260.5520 O.3 0 LIG0 -0.4724 15 C21 243.9530 250.3080 259.9600 C.3 0 LIG0 0.2057 16 C22 242.9230 249.9450 258.8880 C.3 0 LIG0 0.0512 17 O6 246.7580 247.9160 259.6000 O.3 0 LIG0 -0.4724 18 C5 247.0080 246.5110 259.6760 C.3 0 LIG0 0.2056 19 C4 245.9010 245.7560 258.9360 C.3 0 LIG0 0.0473 20 C3 245.9310 244.2820 259.3430 C.3 0 LIG0 0.0038 21 C2 246.9900 243.5460 258.5180 C.3 0 LIG0 0.0001 22 C1 246.4010 242.2400 257.9830 C.3 0 LIG0 0.0000 @BOND 1 22 21 1 2 21 20 1 3 16 15 1 4 19 20 1 5 19 18 1 6 17 18 1 7 17 1 1 8 15 14 1 9 14 6 1 10 1 6 ar 11 1 2 ar 12 6 5 ar 13 2 3 ar 14 5 4 ar 15 3 4 ar 16 4 7 1 17 7 8 1 18 7 12 1 19 8 9 1 20 13 12 2 21 12 11 am 22 11 9 am 23 9 10 2 @MOLECULE LEDOCK_801 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C9 247.2080 247.1140 259.8120 C.ar 0 LIG0 0.0364 2 C10 246.5460 247.6290 258.6810 C.ar 0 LIG0 0.0029 3 C11 246.0480 246.7990 257.7300 C.ar 0 LIG0 0.0001 4 C12 246.1760 245.4050 257.8730 C.ar 0 LIG0 0.0000 5 C13 245.6620 244.5280 256.9030 C.ar 0 LIG0 0.0000 6 C14 245.8010 243.1820 257.0690 C.ar 0 LIG0 0.0000 7 C15 246.4480 242.6600 258.1870 C.ar 0 LIG0 0.0000 8 C16 246.9590 243.4770 259.1460 C.ar 0 LIG0 0.0000 9 C17 246.8350 244.8730 259.0100 C.ar 0 LIG0 0.0001 10 C18 247.3500 245.7430 259.9810 C.ar 0 LIG0 0.0029 11 C2 247.7430 248.0340 260.8260 C.2 0 LIG0 0.1930 12 O1 248.5190 247.6270 261.6650 O.2 0 LIG0 -0.2895 13 C3 247.3310 249.4840 260.8210 C.3 0 LIG0 0.1621 14 N4 246.2640 249.6910 261.8010 N.pl3 0 LIG0 -0.2819 15 C5 246.4210 249.8350 263.1550 C.2 0 LIG0 0.0787 16 C6 245.1890 250.0030 263.6730 C.2 0 LIG0 0.0752 17 N7 244.3050 249.9610 262.6670 N.pl3 0 LIG0 -0.3141 18 C8 244.9410 249.7700 261.5430 C.3 0 LIG0 0.1856 19 H23 243.3440 250.0550 262.7580 H 0 LIG0 0.1484 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 3 4 ar 5 3 2 ar 6 4 9 ar 7 7 8 ar 8 2 1 ar 9 9 8 ar 10 9 10 ar 11 1 10 ar 12 1 11 1 13 13 11 1 14 13 14 1 15 11 12 2 16 18 14 1 17 18 17 1 18 14 15 1 19 17 19 1 20 17 16 1 21 15 16 2 @MOLECULE LEDOCK_3011 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N9 247.9060 249.3630 261.6320 N.pl3 0 LIG0 -0.2978 2 H32 248.7340 249.8580 261.5230 H 0 LIG0 0.1536 3 C8 247.5830 248.3360 260.7430 C.ar 0 LIG0 0.0493 4 C7 248.0320 247.0420 260.9790 C.ar 0 LIG0 0.0143 5 C6 247.7100 246.0280 260.0980 C.ar 0 LIG0 -0.0030 6 C5 246.9430 246.2990 258.9810 C.ar 0 LIG0 -0.0221 7 C20 246.4940 247.5860 258.7410 C.ar 0 LIG0 -0.0030 8 C19 246.8080 248.6030 259.6220 C.ar 0 LIG0 0.0143 9 C4 246.5960 245.1920 258.0200 C.3 0 LIG0 0.0264 10 C3 246.1370 243.9610 258.8050 C.3 0 LIG0 0.0047 11 C2 246.6170 242.6950 258.0910 C.3 0 LIG0 0.0003 12 C1 245.4310 242.0200 257.4000 C.3 0 LIG0 0.0000 13 C10 247.0470 249.6760 262.6700 C.ar 0 LIG0 0.1385 14 N11 245.7450 249.7630 262.4420 N.ar 0 LIG0 -0.2289 15 C12 244.8910 250.0580 263.4030 C.ar 0 LIG0 0.1003 16 C13 245.3190 250.2900 264.6980 C.ar 0 LIG0 0.0210 17 C14 246.6680 250.2170 264.9950 C.ar 0 LIG0 0.0110 18 C15 247.5590 249.8970 263.9610 C.ar 0 LIG0 0.1114 19 C16 249.0030 249.8000 264.2210 C.2 0 LIG0 0.3905 20 O17 249.6290 250.7890 264.5800 O.co2 0 LIG0 -0.2404 21 O18 249.5810 248.7310 264.0780 O.co2 0 LIG0 -0.2404 @BOND 1 12 11 1 2 9 10 1 3 9 6 1 4 11 10 1 5 7 6 ar 6 7 8 ar 7 6 5 ar 8 8 3 ar 9 5 4 ar 10 3 4 ar 11 3 1 1 12 2 1 1 13 1 13 1 14 14 13 ar 15 14 15 ar 16 13 18 ar 17 15 16 ar 18 18 19 1 19 18 17 ar 20 21 19 ar 21 19 20 ar 22 16 17 ar @MOLECULE LEDOCK_1992 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C1 244.2870 249.6250 260.1380 C.3 0 LIG0 0.0719 2 C2 245.1650 249.7840 261.3510 C.ar 0 LIG0 0.1210 3 N3 244.7410 250.0570 262.5500 N.ar 0 LIG0 -0.2309 4 C4 245.7940 250.1250 263.4050 C.ar 0 LIG0 0.0983 5 C5 245.9110 250.3750 264.7740 C.ar 0 LIG0 0.0206 6 C6 247.1420 250.3780 265.3640 C.ar 0 LIG0 0.0016 7 C7 248.2840 250.1330 264.6170 C.ar 0 LIG0 0.0016 8 C8 248.1950 249.8820 263.2640 C.ar 0 LIG0 0.0188 9 C9 246.9520 249.8760 262.6470 C.ar 0 LIG0 0.0789 10 N10 246.5220 249.6680 261.3510 N.ar 0 LIG0 -0.3106 11 C11 247.3680 249.3700 260.1930 C.3 0 LIG0 0.1339 12 C12 247.1830 247.9290 259.7940 C.ar 0 LIG0 0.0005 13 C13 247.7540 246.9230 260.5500 C.ar 0 LIG0 -0.0015 14 C14 247.5800 245.6010 260.1860 C.ar 0 LIG0 0.0111 15 C15 246.8320 245.2850 259.0650 C.ar 0 LIG0 0.0577 16 Cl16 246.6120 243.6250 258.6070 Cl 0 LIG0 -0.0822 17 C17 246.2610 246.2930 258.3100 C.ar 0 LIG0 0.0111 18 C18 246.4350 247.6150 258.6740 C.ar 0 LIG0 -0.0015 @BOND 1 17 18 ar 2 17 15 ar 3 16 15 1 4 18 12 ar 5 15 14 ar 6 12 11 1 7 12 13 ar 8 1 2 1 9 14 13 ar 10 11 10 1 11 10 2 ar 12 10 9 ar 13 2 3 ar 14 3 4 ar 15 9 8 ar 16 9 4 ar 17 8 7 ar 18 4 5 ar 19 7 6 ar 20 5 6 ar @MOLECULE LEDOCK_4281 23 26 0 0 0 SMALL GASTEIGER @ATOM 1 C9 246.0280 249.1440 259.9050 C.3 0 LIG0 0.1514 2 C8 246.3560 249.4500 261.3430 C.ar 0 LIG0 0.0057 3 C7 247.6720 249.3800 261.7820 C.ar 0 LIG0 -0.0004 4 C6 247.9920 249.6590 263.0780 C.ar 0 LIG0 0.0222 5 C5 246.9850 250.0130 263.9860 C.ar 0 LIG0 0.1217 6 N4 246.9980 250.3300 265.2960 N.ar 0 LIG0 -0.1288 7 C23 245.6530 250.0790 263.5430 C.ar 0 LIG0 0.0986 8 N3 245.8050 250.5850 265.7040 N.ar 0 LIG0 -0.0638 9 N2 244.9060 250.4430 264.6380 N.ar 0 LIG0 -0.2297 10 C1 243.4560 250.6440 264.6810 C.3 0 LIG0 0.1555 11 C22 245.3480 249.7960 262.2160 C.ar 0 LIG0 0.0183 12 C10 246.1760 247.6630 259.6600 C.ar 0 LIG0 0.0041 13 C11 245.0730 246.9090 259.3090 C.ar 0 LIG0 -0.0012 14 C12 245.2090 245.5510 259.0860 C.ar 0 LIG0 0.0111 15 C13 246.4480 244.9490 259.2140 C.ar 0 LIG0 0.0577 16 Cl14 246.6190 243.2440 258.9330 Cl 0 LIG0 -0.0822 17 C15 247.5510 245.7050 259.5650 C.ar 0 LIG0 0.0111 18 C16 247.4140 247.0630 259.7890 C.ar 0 LIG0 -0.0012 19 N17 244.6480 249.5490 259.6220 N.ar 0 LIG0 -0.2235 20 C18 243.7010 248.8140 259.0160 C.ar 0 LIG0 0.1978 21 N19 242.6070 249.5310 258.9550 N.ar 0 LIG0 -0.2007 22 C20 242.8200 250.7260 259.5030 C.ar 0 LIG0 0.2210 23 N21 244.0570 250.7850 259.9270 N.ar 0 LIG0 -0.1446 @BOND 1 16 15 1 2 21 20 ar 3 21 22 ar 4 20 19 ar 5 14 15 ar 6 14 13 ar 7 15 17 ar 8 13 12 ar 9 22 23 ar 10 17 18 ar 11 19 1 1 12 19 23 ar 13 12 18 ar 14 12 1 1 15 1 2 1 16 2 3 ar 17 2 11 ar 18 3 4 ar 19 11 7 ar 20 4 5 ar 21 7 5 ar 22 7 9 ar 23 5 6 ar 24 9 10 1 25 9 8 ar 26 6 8 ar @MOLECULE LEDOCK_2643 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C6 246.5090 249.5570 261.4450 C.ar 0 LIG0 0.0350 2 C7 245.1270 249.6370 261.6650 C.ar 0 LIG0 0.0060 3 C8 244.6430 250.1380 262.8510 C.ar 0 LIG0 0.0371 4 C9 245.5200 250.5710 263.8390 C.ar 0 LIG0 0.1430 5 C12 246.9060 250.4970 263.6290 C.ar 0 LIG0 0.0873 6 C24 247.3990 249.9950 262.4290 C.ar 0 LIG0 0.0104 7 C13 247.8390 250.9590 264.6760 C.2 0 LIG0 0.2487 8 O14 247.5770 250.7730 265.8480 O.2 0 LIG0 -0.2700 9 N15 248.9820 251.5860 264.3310 N.am 0 LIG0 -0.3029 10 H37 249.1900 251.7340 263.3950 H 0 LIG0 0.1497 11 C16 249.9080 252.0440 265.3690 C.3 0 LIG0 0.0689 12 C17 251.3480 251.8010 264.9120 C.3 0 LIG0 -0.0381 13 C18 251.8490 252.9860 264.0600 C.3 0 LIG0 -0.0213 14 C19 252.7190 252.3470 262.9580 C.3 0 LIG0 -0.0248 15 C20 252.6720 250.8290 263.2380 C.3 0 LIG0 -0.0773 16 N21 251.4110 250.6300 264.0000 N.4 0 LIG0 0.3893 17 H47 250.6190 250.6250 263.3760 H 0 LIG0 -0.0795 18 C22 251.4710 249.3810 264.7710 C.3 0 LIG0 -0.0773 19 C23 252.8230 249.2800 265.4770 C.3 0 LIG0 -0.0250 20 O10 245.0370 251.0660 265.0040 O.3 0 LIG0 -0.4713 21 C11 244.3620 252.3250 264.9430 C.3 0 LIG0 0.2525 22 C4 247.0220 249.0210 260.1780 C.2 0 LIG0 0.1730 23 O5 247.4060 249.7750 259.3100 O.2 0 LIG0 -0.2913 24 C3 247.0730 247.5300 259.9560 C.3 0 LIG0 0.0692 25 C2 245.8060 247.0800 259.2260 C.3 0 LIG0 0.0081 26 C1 245.8170 245.5570 259.0740 C.3 0 LIG0 0.0005 @BOND 1 26 25 1 2 25 24 1 3 23 22 2 4 24 22 1 5 22 1 1 6 1 2 ar 7 1 6 ar 8 2 3 ar 9 6 5 ar 10 3 4 ar 11 14 15 1 12 14 13 1 13 15 16 1 14 17 16 1 15 10 9 1 16 5 4 ar 17 5 7 1 18 4 20 1 19 16 18 1 20 16 12 1 21 13 12 1 22 9 7 am 23 9 11 1 24 7 8 2 25 18 19 1 26 12 11 1 27 21 20 1 @MOLECULE LEDOCK_766 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C8 247.5080 250.1180 263.9720 C.ar 0 LIG0 0.0890 2 C9 246.6210 250.2280 265.0450 C.ar 0 LIG0 0.0077 3 C10 245.2650 250.1150 264.8300 C.ar 0 LIG0 0.0003 4 C11 244.7730 249.8910 263.5530 C.ar 0 LIG0 0.0013 5 C12 245.6380 249.7800 262.4820 C.ar 0 LIG0 0.0148 6 C13 247.0080 249.8910 262.6790 C.ar 0 LIG0 0.0546 7 N14 247.8780 249.7790 261.6010 N.pl3 0 LIG0 -0.3124 8 H33 248.6970 250.2990 261.5830 H 0 LIG0 0.1522 9 C15 247.5760 248.9130 260.5470 C.ar 0 LIG0 0.0483 10 C16 247.5120 249.3990 259.2470 C.ar 0 LIG0 0.0146 11 C17 247.2190 248.5390 258.2060 C.ar 0 LIG0 0.0012 12 C18 246.9810 247.2000 258.4580 C.ar 0 LIG0 0.0039 13 C19 247.0410 246.7160 259.7520 C.ar 0 LIG0 0.0726 14 C24 247.3370 247.5690 260.7960 C.ar 0 LIG0 0.0185 15 C20 246.7800 245.2560 260.0220 C.3 0 LIG0 0.4186 16 F21 245.4200 244.9840 259.8420 F 0 LIG0 -0.1659 17 F22 247.1470 244.9530 261.3380 F 0 LIG0 -0.1659 18 F23 247.5330 244.4780 259.1360 F 0 LIG0 -0.1659 19 C6 248.9590 250.2380 264.1940 C.2 0 LIG0 0.3429 20 O7 249.4480 251.3220 264.4440 O.2 0 LIG0 -0.2448 21 O5 249.7450 249.1450 264.1200 O.3 0 LIG0 -0.4353 22 C4 250.9510 249.1440 264.9290 C.3 0 LIG0 0.2925 23 C2 252.1250 249.5580 264.0800 C.2 0 LIG0 0.2641 24 N1 252.4130 250.8640 263.9200 N.am 0 LIG0 -0.3258 25 H25 251.8640 251.5380 264.3500 H 0 LIG0 0.1451 26 H26 253.1680 251.1310 263.3720 H 0 LIG0 0.1451 27 O3 252.8100 248.7150 263.5400 O.2 0 LIG0 -0.2713 @BOND 1 11 12 ar 2 11 10 ar 3 12 13 ar 4 18 15 1 5 10 9 ar 6 13 15 1 7 13 14 ar 8 16 15 1 9 15 17 1 10 9 14 ar 11 9 7 1 12 8 7 1 13 7 6 1 14 5 6 ar 15 5 4 ar 16 6 1 ar 17 26 24 1 18 27 23 2 19 4 3 ar 20 24 23 am 21 24 25 1 22 1 19 1 23 1 2 ar 24 23 22 1 25 21 19 1 26 21 22 1 27 19 20 2 28 3 2 ar @MOLECULE LEDOCK_3466 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C11 246.8790 248.6620 259.3390 C.2 0 LIG0 0.2063 2 O12 247.3620 248.5170 258.2360 O.2 0 LIG0 -0.2838 3 S10 247.5980 249.7480 260.4520 S.3 0 LIG0 -0.0788 4 C9 246.7390 249.2590 261.9680 C.3 0 LIG0 0.0423 5 C8 247.6600 249.4760 263.1700 C.3 0 LIG0 -0.0651 6 N4 247.7000 250.9050 263.5050 N.4 0 LIG0 0.3875 7 H33 248.0590 251.4250 262.7170 H 0 LIG0 -0.0797 8 C3 246.3450 251.3720 263.8220 C.3 0 LIG0 -0.0773 9 C2 245.6160 250.3040 264.6400 C.3 0 LIG0 -0.0228 10 C1 244.1070 250.4420 264.4290 C.3 0 LIG0 -0.0022 11 C5 248.5760 251.1110 264.6660 C.3 0 LIG0 -0.0773 12 C6 249.3540 249.8250 264.9520 C.3 0 LIG0 -0.0228 13 C7 250.8050 249.9950 264.4990 C.3 0 LIG0 -0.0022 14 C13 245.6490 247.8860 259.7330 C.3 0 LIG0 0.1125 15 C14 245.5880 246.6070 258.9410 C.ar 0 LIG0 -0.0106 16 C15 246.2000 245.4640 259.4220 C.ar 0 LIG0 -0.0035 17 C16 246.1440 244.2890 258.6950 C.ar 0 LIG0 -0.0003 18 C17 245.4770 244.2570 257.4850 C.ar 0 LIG0 -0.0000 19 C18 244.8650 245.4000 257.0030 C.ar 0 LIG0 -0.0003 20 C19 244.9170 246.5730 257.7330 C.ar 0 LIG0 -0.0035 21 C20 244.4210 248.7130 259.4470 C.ar 0 LIG0 -0.0106 22 C21 243.4630 248.2440 258.5680 C.ar 0 LIG0 -0.0035 23 C22 242.3360 249.0010 258.3060 C.ar 0 LIG0 -0.0003 24 C23 242.1700 250.2270 258.9190 C.ar 0 LIG0 -0.0000 25 C24 243.1290 250.6980 259.7980 C.ar 0 LIG0 -0.0003 26 C25 244.2520 249.9370 260.0650 C.ar 0 LIG0 -0.0035 @BOND 1 19 18 ar 2 19 20 ar 3 18 17 ar 4 20 15 ar 5 2 1 2 6 23 22 ar 7 23 24 ar 8 22 21 ar 9 17 16 ar 10 24 25 ar 11 15 16 ar 12 15 14 1 13 1 14 1 14 1 3 1 15 21 14 1 16 21 26 ar 17 25 26 ar 18 3 4 1 19 4 5 1 20 7 6 1 21 5 6 1 22 6 8 1 23 6 11 1 24 8 9 1 25 10 9 1 26 13 12 1 27 11 12 1 @MOLECULE LEDOCK_1474 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N3 248.1560 249.0640 261.5330 N.4 0 LIG0 0.3869 2 H27 249.0640 249.5060 261.5440 H 0 LIG0 -0.0797 3 C2 247.3960 249.5360 260.3690 C.3 0 LIG0 -0.0774 4 C1 245.9080 249.5860 260.7180 C.3 0 LIG0 -0.0250 5 C4 247.4310 249.4040 262.7630 C.3 0 LIG0 -0.0770 6 C5 248.4030 249.4090 263.9450 C.3 0 LIG0 -0.0181 7 C6 249.0770 250.7780 264.0450 C.3 0 LIG0 0.0242 8 C7 250.5230 250.5990 264.4290 C.ar 0 LIG0 -0.0223 9 C8 251.4680 251.5170 264.0120 C.ar 0 LIG0 -0.0043 10 C9 252.7940 251.3540 264.3630 C.ar 0 LIG0 -0.0003 11 C10 253.1770 250.2720 265.1350 C.ar 0 LIG0 -0.0000 12 C11 252.2320 249.3500 265.5480 C.ar 0 LIG0 -0.0003 13 C12 250.9050 249.5160 265.1990 C.ar 0 LIG0 -0.0043 14 C13 248.3250 247.6070 261.4500 C.3 0 LIG0 -0.0770 15 C14 247.7660 247.1040 260.1180 C.3 0 LIG0 -0.0181 16 C15 246.6510 246.0900 260.3830 C.3 0 LIG0 0.0242 17 C16 246.4230 245.2600 259.1460 C.ar 0 LIG0 -0.0223 18 C17 245.9050 245.8460 258.0060 C.ar 0 LIG0 -0.0043 19 C18 245.6970 245.0860 256.8700 C.ar 0 LIG0 -0.0003 20 C19 246.0080 243.7380 256.8750 C.ar 0 LIG0 -0.0000 21 C20 246.5250 243.1530 258.0150 C.ar 0 LIG0 -0.0003 22 C21 246.7370 243.9150 259.1490 C.ar 0 LIG0 -0.0043 @BOND 1 19 20 ar 2 19 18 ar 3 20 21 ar 4 18 17 ar 5 21 22 ar 6 17 22 ar 7 17 16 1 8 15 16 1 9 15 14 1 10 3 4 1 11 3 1 1 12 14 1 1 13 1 2 1 14 1 5 1 15 5 6 1 16 6 7 1 17 9 10 ar 18 9 8 ar 19 7 8 1 20 10 11 ar 21 8 13 ar 22 11 12 ar 23 13 12 ar @MOLECULE LEDOCK_3701 26 28 0 0 0 SMALL GASTEIGER @ATOM 1 C5 246.4590 248.0850 260.2240 C.3 0 LIG0 -0.0146 2 C4 247.2630 248.0550 258.9230 C.3 0 LIG0 -0.0805 3 N3 246.7350 247.0020 258.0440 N.4 0 LIG0 0.3876 4 H29 247.4940 246.5800 257.5320 H 0 LIG0 -0.0839 5 H30 246.0740 247.4050 257.3970 H 0 LIG0 -0.0839 6 C2 246.0640 245.9780 258.8570 C.3 0 LIG0 -0.0385 7 C1 246.8360 245.7770 260.1620 C.3 0 LIG0 -0.0189 8 C19 246.0200 244.6810 258.0930 C.ar 0 LIG0 -0.0421 9 C20 245.2430 244.5750 256.9550 C.ar 0 LIG0 -0.0063 10 C21 245.2010 243.3840 256.2550 C.ar 0 LIG0 -0.0004 11 C22 245.9400 242.2990 256.6910 C.ar 0 LIG0 -0.0000 12 C23 246.7190 242.4050 257.8270 C.ar 0 LIG0 -0.0004 13 C24 246.7620 243.5980 258.5270 C.ar 0 LIG0 -0.0063 14 C6 245.9080 249.4940 260.4500 C.3 0 LIG0 0.0424 15 C7 244.5530 249.6140 259.8010 C.ar 0 LIG0 -0.0185 16 C8 244.0670 248.5810 259.0200 C.ar 0 LIG0 -0.0040 17 C9 242.8230 248.6900 258.4260 C.ar 0 LIG0 -0.0003 18 C10 242.0660 249.8320 258.6120 C.ar 0 LIG0 -0.0000 19 C11 242.5530 250.8640 259.3930 C.ar 0 LIG0 -0.0003 20 C12 243.7930 250.7540 259.9910 C.ar 0 LIG0 -0.0040 21 C13 245.7810 249.7540 261.9280 C.ar 0 LIG0 -0.0185 22 C14 246.9160 249.8730 262.7090 C.ar 0 LIG0 -0.0040 23 C15 246.7990 250.1110 264.0660 C.ar 0 LIG0 -0.0003 24 C16 245.5470 250.2280 264.6420 C.ar 0 LIG0 -0.0000 25 C17 244.4130 250.1080 263.8620 C.ar 0 LIG0 -0.0003 26 C18 244.5300 249.8770 262.5030 C.ar 0 LIG0 -0.0040 @BOND 1 10 11 ar 2 10 9 ar 3 11 12 ar 4 9 8 ar 5 5 3 1 6 4 3 1 7 12 13 ar 8 3 6 1 9 3 2 1 10 8 13 ar 11 8 6 1 12 17 18 ar 13 17 16 ar 14 18 19 ar 15 6 7 1 16 2 1 1 17 16 15 ar 18 19 20 ar 19 15 20 ar 20 15 14 1 21 1 14 1 22 14 21 1 23 21 26 ar 24 21 22 ar 25 26 25 ar 26 22 23 ar 27 25 24 ar 28 23 24 ar @MOLECULE LEDOCK_755 24 26 0 0 0 SMALL GASTEIGER @ATOM 1 C5 245.9090 249.2460 261.5860 C.ar 0 LIG0 0.1347 2 C6 244.7630 249.9950 261.8030 C.ar 0 LIG0 0.0366 3 C7 243.8800 250.2210 260.7650 C.ar 0 LIG0 0.0031 4 C8 244.1390 249.7010 259.5100 C.ar 0 LIG0 -0.0001 5 C9 245.2840 248.9580 259.2900 C.ar 0 LIG0 -0.0009 6 C10 246.1670 248.7230 260.3270 C.ar 0 LIG0 0.0162 7 O4 246.7780 249.0210 262.6070 O.3 0 LIG0 -0.4780 8 C3 247.9930 249.7720 262.6000 C.3 0 LIG0 0.1847 9 C2 248.5260 249.8930 264.0310 C.3 0 LIG0 -0.0136 10 C1 247.9600 251.1570 264.6810 C.3 0 LIG0 -0.0191 11 N18 249.9920 249.9710 264.0020 N.4 0 LIG0 0.3907 12 C19 250.5530 248.6150 264.0000 C.3 0 LIG0 -0.0771 13 C20 252.0770 248.6880 263.8880 C.3 0 LIG0 -0.0229 14 C21 252.6330 249.4700 265.0800 C.3 0 LIG0 -0.0043 15 C22 251.9860 250.8570 265.1160 C.3 0 LIG0 -0.0229 16 C23 250.4640 250.7030 265.1840 C.3 0 LIG0 -0.0771 17 H41 250.2850 250.4570 263.1680 H 0 LIG0 -0.0795 18 C11 247.4110 247.9080 260.0870 C.3 0 LIG0 0.0557 19 C12 247.0240 246.5120 259.6690 C.ar 0 LIG0 -0.0177 20 C13 247.1500 245.4640 260.5620 C.ar 0 LIG0 -0.0039 21 C14 246.7950 244.1840 260.1800 C.ar 0 LIG0 -0.0003 22 C15 246.3150 243.9520 258.9050 C.ar 0 LIG0 -0.0000 23 C16 246.1960 244.9980 258.0100 C.ar 0 LIG0 -0.0003 24 C17 246.5460 246.2800 258.3930 C.ar 0 LIG0 -0.0039 @BOND 1 23 24 ar 2 23 22 ar 3 24 19 ar 4 22 21 ar 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 19 18 1 9 19 20 ar 10 18 6 1 11 21 20 ar 12 6 1 ar 13 3 2 ar 14 1 2 ar 15 1 7 1 16 8 7 1 17 8 9 1 18 17 11 1 19 13 12 1 20 13 14 1 21 12 11 1 22 11 9 1 23 11 16 1 24 9 10 1 25 14 15 1 26 15 16 1 @MOLECULE LEDOCK_546 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C6 246.2010 249.9990 262.5290 C.ar 0 LIG0 0.0178 2 C7 245.1330 249.7710 261.7520 C.ar 0 LIG0 0.0033 3 C8 245.3810 249.0200 260.6280 C.ar 0 LIG0 0.0099 4 C9 246.6890 248.6320 260.5150 C.ar 0 LIG0 0.0681 5 S18 247.5980 249.2660 261.8810 S.2 0 LIG0 -0.0875 6 C10 247.2430 247.8250 259.4260 C.2 0 LIG0 0.2015 7 O11 248.0990 248.2900 258.6980 O.2 0 LIG0 -0.2860 8 C12 246.7620 246.4430 259.2120 C.ar 0 LIG0 0.0395 9 C13 246.9810 245.4650 260.1830 C.ar 0 LIG0 0.0032 10 C14 246.5290 244.1790 259.9770 C.ar 0 LIG0 0.0001 11 C15 245.8590 243.8550 258.8100 C.ar 0 LIG0 0.0000 12 C16 245.6420 244.8190 257.8410 C.ar 0 LIG0 0.0001 13 C17 246.0840 246.1110 258.0370 C.ar 0 LIG0 0.0032 14 C2 246.1710 250.8000 263.8060 C.3 0 LIG0 0.1316 15 C1 247.5970 250.9820 264.3280 C.3 0 LIG0 0.0171 16 C3 245.3490 250.0700 264.8370 C.2 0 LIG0 0.3688 17 O4 245.5670 248.8920 265.0680 O.co2 0 LIG0 -0.2453 18 O5 244.4650 250.6560 265.4390 O.co2 0 LIG0 -0.2453 @BOND 1 12 13 ar 2 12 11 ar 3 13 8 ar 4 7 6 2 5 11 10 ar 6 8 6 1 7 8 9 ar 8 6 4 1 9 10 9 ar 10 4 3 ar 11 4 5 ar 12 3 2 ar 13 2 1 ar 14 5 1 ar 15 1 14 1 16 14 15 1 17 14 16 1 18 16 17 ar 19 16 18 ar @MOLECULE LEDOCK_1166 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C4 246.9650 249.7470 262.2340 C.3 0 LIG0 0.0944 2 N3 248.3790 249.6560 262.6080 N.am 0 LIG0 -0.3005 3 C2 248.7300 249.6120 263.9080 C.2 0 LIG0 0.2474 4 O1 247.8730 249.6490 264.7700 O.2 0 LIG0 -0.2701 5 H21 249.0620 249.6270 261.9200 H 0 LIG0 0.1498 6 C15 250.1560 249.5220 264.2860 C.ar 0 LIG0 0.0725 7 C16 250.7710 250.5610 264.9960 C.ar 0 LIG0 0.0077 8 C17 252.1070 250.4240 265.3310 C.ar 0 LIG0 0.0208 9 C18 252.7880 249.2830 264.9480 C.ar 0 LIG0 0.0989 10 N19 252.1830 248.3230 264.2750 N.ar 0 LIG0 -0.2422 11 C20 250.9140 248.4030 263.9380 C.ar 0 LIG0 0.1034 12 C5 246.8210 249.5230 260.7270 C.3 0 LIG0 0.0491 13 C6 247.1460 248.0880 260.3990 C.ar 0 LIG0 -0.0021 14 C7 248.1690 247.3710 260.8850 C.ar 0 LIG0 0.0681 15 N8 248.1420 246.1050 260.3640 N.ar 0 LIG0 -0.3523 16 C9 247.0780 245.9790 259.5000 C.ar 0 LIG0 0.0563 17 H27 248.7790 245.4040 260.5690 H 0 LIG0 0.1660 18 C10 246.6000 244.9340 258.7150 C.ar 0 LIG0 0.0170 19 C14 246.4070 247.2140 259.4830 C.ar 0 LIG0 0.0131 20 C11 245.4810 245.1220 257.9330 C.ar 0 LIG0 0.0015 21 C12 244.8220 246.3440 257.9210 C.ar 0 LIG0 0.0001 22 C13 245.2750 247.3830 258.6850 C.ar 0 LIG0 0.0012 @BOND 1 21 20 ar 2 21 22 ar 3 20 18 ar 4 22 19 ar 5 18 16 ar 6 19 16 ar 7 19 13 ar 8 16 15 ar 9 15 17 1 10 15 14 ar 11 13 12 1 12 13 14 ar 13 12 1 1 14 5 2 1 15 1 2 1 16 2 3 am 17 3 6 1 18 3 4 2 19 11 10 ar 20 11 6 ar 21 10 9 ar 22 6 7 ar 23 9 8 ar 24 7 8 ar @MOLECULE LEDOCK_741 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C6 245.7310 250.1540 262.9000 C.ar 0 LIG0 0.0178 2 C7 244.7440 249.9960 262.0050 C.ar 0 LIG0 0.0033 3 C8 245.1160 249.3890 260.8320 C.ar 0 LIG0 0.0099 4 C9 246.4400 249.0450 260.7950 C.ar 0 LIG0 0.0681 5 S18 247.2020 249.5330 262.3020 S.2 0 LIG0 -0.0875 6 C10 247.1160 248.3860 259.6760 C.2 0 LIG0 0.2015 7 O11 247.9030 249.0090 258.9880 O.2 0 LIG0 -0.2860 8 C12 246.8430 246.9630 259.3810 C.ar 0 LIG0 0.0395 9 C13 247.2430 245.9710 260.2780 C.ar 0 LIG0 0.0032 10 C14 246.9860 244.6460 259.9960 C.ar 0 LIG0 0.0001 11 C15 246.3320 244.2980 258.8260 C.ar 0 LIG0 0.0000 12 C16 245.9370 245.2750 257.9300 C.ar 0 LIG0 0.0001 13 C17 246.1830 246.6050 258.2020 C.ar 0 LIG0 0.0032 14 C2 245.5610 250.7990 264.2520 C.3 0 LIG0 0.1316 15 C1 244.0690 250.9750 264.5480 C.3 0 LIG0 0.0171 16 C3 246.1810 249.9210 265.3080 C.2 0 LIG0 0.3688 17 O4 245.6130 248.9020 265.6660 O.co2 0 LIG0 -0.2453 18 O5 247.2510 250.2280 265.8030 O.co2 0 LIG0 -0.2453 @BOND 1 12 13 ar 2 12 11 ar 3 13 8 ar 4 11 10 ar 5 7 6 2 6 8 6 1 7 8 9 ar 8 6 4 1 9 10 9 ar 10 4 3 ar 11 4 5 ar 12 3 2 ar 13 2 1 ar 14 5 1 ar 15 1 14 1 16 14 15 1 17 14 16 1 18 16 17 ar 19 16 18 ar @MOLECULE LEDOCK_789 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C5 246.1440 244.9790 259.0920 C.ar 0 LIG0 0.1500 2 C6 245.4610 246.0080 258.4580 C.ar 0 LIG0 0.0373 3 C7 245.8160 247.3210 258.6990 C.ar 0 LIG0 -0.0008 4 C8 246.8510 247.6100 259.5690 C.ar 0 LIG0 -0.0176 5 C16 247.5380 246.5850 260.1970 C.ar 0 LIG0 -0.0008 6 C17 247.1820 245.2710 259.9640 C.ar 0 LIG0 0.0373 7 C9 247.2360 249.0430 259.8290 C.3 0 LIG0 0.0526 8 C10 246.7020 249.4720 261.1710 C.ar 0 LIG0 -0.0178 9 C11 245.3380 249.5720 261.3720 C.ar 0 LIG0 -0.0039 10 C12 244.8480 249.9660 262.6040 C.ar 0 LIG0 -0.0003 11 C13 245.7220 250.2590 263.6330 C.ar 0 LIG0 -0.0000 12 C14 247.0860 250.1580 263.4320 C.ar 0 LIG0 -0.0003 13 C15 247.5760 249.7600 262.2030 C.ar 0 LIG0 -0.0039 14 O4 245.7970 243.6850 258.8570 O.3 0 LIG0 -0.4104 15 C2 246.6100 242.9690 258.0570 C.2 0 LIG0 0.4030 16 N1 247.1650 241.8270 258.5090 N.am 0 LIG0 -0.2947 17 H18 246.9790 241.5210 259.4110 H 0 LIG0 0.1483 18 H19 247.7510 241.3100 257.9330 H 0 LIG0 0.1483 19 O3 246.8430 243.3510 256.9270 O.2 0 LIG0 -0.2263 @BOND 1 19 15 2 2 18 16 1 3 15 16 am 4 15 14 1 5 2 3 ar 6 2 1 ar 7 16 17 1 8 3 4 ar 9 14 1 1 10 1 6 ar 11 4 7 1 12 4 5 ar 13 7 8 1 14 6 5 ar 15 8 9 ar 16 8 13 ar 17 9 10 ar 18 13 12 ar 19 10 11 ar 20 12 11 ar @MOLECULE LEDOCK_259 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N10 247.9380 249.5090 261.8440 N.pl3 0 LIG0 -0.3322 2 H23 248.8310 249.8200 262.0580 H 0 LIG0 0.1468 3 C9 246.8730 249.8370 262.6710 C.ar 0 LIG0 0.0510 4 C4 247.1060 250.2400 263.9980 C.ar 0 LIG0 0.0928 5 C5 246.0230 250.5660 264.8200 C.ar 0 LIG0 0.0078 6 C6 244.7390 250.4870 264.3280 C.ar 0 LIG0 0.0003 7 C7 244.5140 250.0950 263.0170 C.ar 0 LIG0 0.0013 8 C8 245.5700 249.7680 262.1930 C.ar 0 LIG0 0.0145 9 C2 248.4800 250.3150 264.5180 C.2 0 LIG0 0.3889 10 O1 248.9440 251.3930 264.8650 O.co2 0 LIG0 -0.2405 11 O3 249.1600 249.3010 264.6010 O.co2 0 LIG0 -0.2405 12 C11 247.7120 248.6950 260.6480 C.3 0 LIG0 0.0918 13 C12 247.9650 247.2240 260.9770 C.3 0 LIG0 0.0475 14 C13 247.2190 246.3530 259.9990 C.ar 0 LIG0 -0.0205 15 C14 246.9100 245.0470 260.3320 C.ar 0 LIG0 -0.0042 16 C15 246.2250 244.2480 259.4350 C.ar 0 LIG0 -0.0003 17 C16 245.8480 244.7570 258.2060 C.ar 0 LIG0 -0.0000 18 C17 246.1560 246.0620 257.8740 C.ar 0 LIG0 -0.0003 19 C18 246.8360 246.8620 258.7720 C.ar 0 LIG0 -0.0042 @BOND 1 18 17 ar 2 18 19 ar 3 17 16 ar 4 19 14 ar 5 16 15 ar 6 14 15 ar 7 14 13 1 8 12 13 1 9 12 1 1 10 1 2 1 11 1 3 1 12 8 3 ar 13 8 7 ar 14 3 4 ar 15 7 6 ar 16 4 9 1 17 4 5 ar 18 6 5 ar 19 9 11 ar 20 9 10 ar @MOLECULE LEDOCK_900 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C9 248.1480 249.5140 263.1500 C.ar 0 LIG0 0.1689 2 N10 249.1430 249.5870 264.0170 N.ar 0 LIG0 -0.1314 3 N11 248.9860 249.9500 265.2360 N.ar 0 LIG0 -0.1452 4 C12 247.8240 250.2860 265.7480 C.ar 0 LIG0 0.1222 5 C13 246.6790 250.2530 264.9310 C.ar 0 LIG0 0.0237 6 C14 245.4040 250.5970 265.3980 C.ar 0 LIG0 0.0017 7 C15 244.3430 250.5460 264.5430 C.ar 0 LIG0 0.0001 8 C16 244.5050 250.1460 263.2190 C.ar 0 LIG0 0.0001 9 C17 245.7330 249.8040 262.7310 C.ar 0 LIG0 0.0029 10 C18 246.8440 249.8520 263.5790 C.ar 0 LIG0 0.0363 11 N8 248.3790 249.1140 261.8450 N.pl3 0 LIG0 -0.2188 12 H29 248.8590 249.6980 261.2360 H 0 LIG0 0.1760 13 N7 247.9230 247.8650 261.4030 N.2 0 LIG0 -0.1845 14 C5 247.5770 247.7030 260.1590 C.2 0 LIG0 0.0760 15 C6 247.6680 248.8570 259.1940 C.3 0 LIG0 0.0537 16 C4 247.0990 246.3950 259.6970 C.2 0 LIG0 0.0078 17 C2 245.9190 246.2950 259.0890 C.2 0 LIG0 -0.0424 18 C1 245.0020 247.4880 259.0210 C.3 0 LIG0 0.0264 19 C3 245.5010 244.9860 258.4690 C.3 0 LIG0 0.0264 @BOND 1 19 17 1 2 18 17 1 3 17 16 2 4 15 14 1 5 16 14 1 6 14 13 2 7 12 11 1 8 13 11 1 9 11 1 1 10 9 8 ar 11 9 10 ar 12 1 10 ar 13 1 2 ar 14 8 7 ar 15 10 5 ar 16 2 3 ar 17 7 6 ar 18 5 6 ar 19 5 4 ar 20 3 4 ar @MOLECULE LEDOCK_3824 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C8 247.0370 249.1380 261.1090 C.2 0 LIG0 0.2461 2 O9 246.6370 249.7150 260.1160 O.2 0 LIG0 -0.2701 3 N10 247.6840 247.9620 260.9890 N.am 0 LIG0 -0.2969 4 H27 248.0030 247.5010 261.7810 H 0 LIG0 0.1501 5 C7 246.8140 249.7260 262.4460 C.ar 0 LIG0 0.0527 6 C6 245.5190 249.8500 262.9520 C.ar 0 LIG0 0.0002 7 C4 245.3190 250.3990 264.2010 C.ar 0 LIG0 -0.0220 8 C3 246.3990 250.8290 264.9530 C.ar 0 LIG0 -0.0085 9 C5 243.9210 250.5340 264.7480 C.3 0 LIG0 0.0310 10 C2 247.6860 250.7100 264.4580 C.ar 0 LIG0 -0.0220 11 C1 248.8560 251.1810 265.2830 C.3 0 LIG0 0.0310 12 C18 247.9010 250.1570 263.2120 C.ar 0 LIG0 0.0002 13 C11 247.9090 247.3810 259.6630 C.3 0 LIG0 0.1167 14 C12 247.1190 246.1050 259.5320 C.ar 0 LIG0 0.0005 15 C13 246.3810 245.8410 258.3880 C.ar 0 LIG0 0.0181 16 C14 245.6700 244.6600 258.3030 C.ar 0 LIG0 0.0986 17 N15 245.6880 243.7890 259.2930 N.ar 0 LIG0 -0.2423 18 C16 246.3770 244.0070 260.3950 C.ar 0 LIG0 0.0986 19 C17 247.1180 245.1640 260.5500 C.ar 0 LIG0 0.0181 @BOND 1 16 15 ar 2 16 17 ar 3 15 14 ar 4 17 18 ar 5 14 13 1 6 14 19 ar 7 13 3 1 8 2 1 2 9 18 19 ar 10 3 1 am 11 3 4 1 12 1 5 1 13 5 6 ar 14 5 12 ar 15 6 7 ar 16 12 10 ar 17 7 9 1 18 7 8 ar 19 10 8 ar 20 10 11 1 @MOLECULE LEDOCK_3571 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C1 244.0700 249.6310 259.7610 C.3 0 LIG0 0.0327 2 C2 245.1040 249.6800 260.8570 C.ar 0 LIG0 -0.0018 3 C3 244.9270 250.1920 262.1440 C.ar 0 LIG0 0.0106 4 C4 246.0970 250.0530 262.8130 C.ar 0 LIG0 0.0483 5 N9 247.0020 249.4640 261.9950 N.ar 0 LIG0 -0.3259 6 C10 248.3870 249.1380 262.3460 C.3 0 LIG0 0.1302 7 C11 246.4070 249.2280 260.7760 C.ar 0 LIG0 0.0951 8 C12 247.0400 248.6110 259.6070 C.2 0 LIG0 0.2109 9 O13 247.7710 249.2720 258.8930 O.2 0 LIG0 -0.2850 10 C14 246.7910 247.1880 259.2970 C.ar 0 LIG0 0.0405 11 C15 247.2260 246.1920 260.1750 C.ar 0 LIG0 0.0041 12 C16 246.9900 244.8670 259.8790 C.ar 0 LIG0 0.0115 13 C17 246.3240 244.5200 258.7140 C.ar 0 LIG0 0.0577 14 Cl18 246.0310 242.8490 258.3510 Cl 0 LIG0 -0.0822 15 C19 245.8910 245.5030 257.8410 C.ar 0 LIG0 0.0115 16 C20 246.1160 246.8330 258.1270 C.ar 0 LIG0 0.0041 17 C5 246.3500 250.4810 264.2350 C.3 0 LIG0 0.1576 18 C6 245.3490 249.8180 265.1450 C.2 0 LIG0 0.3707 19 O7 244.2200 250.2690 265.2410 O.co2 0 LIG0 -0.2452 20 O8 245.6660 248.8310 265.7860 O.co2 0 LIG0 -0.2452 @BOND 1 15 16 ar 2 15 13 ar 3 16 10 ar 4 14 13 1 5 13 12 ar 6 9 8 2 7 10 8 1 8 10 11 ar 9 8 7 1 10 1 2 1 11 12 11 ar 12 7 2 ar 13 7 5 ar 14 2 3 ar 15 5 6 1 16 5 4 ar 17 3 4 ar 18 4 17 1 19 17 18 1 20 18 19 ar 21 18 20 ar @MOLECULE LEDOCK_3205 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C4 247.3400 250.2910 264.3220 C.ar 0 LIG0 0.0827 2 C5 247.0600 249.6950 263.0980 C.ar 0 LIG0 0.0257 3 C6 248.0880 249.0470 262.3970 C.ar 0 LIG0 0.0815 4 N13 249.3200 248.9800 262.8580 N.ar 0 LIG0 -0.2454 5 C14 249.6770 249.5230 264.0210 C.ar 0 LIG0 0.0815 6 C15 251.0030 249.4350 264.4870 C.ar 0 LIG0 0.0191 7 C16 251.3370 249.9990 265.6790 C.ar 0 LIG0 0.0015 8 C17 250.3880 250.6650 266.4520 C.ar 0 LIG0 0.0001 9 C18 249.0960 250.7710 266.0330 C.ar 0 LIG0 0.0017 10 C19 248.7150 250.2030 264.8120 C.ar 0 LIG0 0.0241 11 C7 247.7760 248.4110 261.0950 C.ar 0 LIG0 0.0177 12 C8 247.2940 249.1810 260.0370 C.ar 0 LIG0 0.0015 13 C9 247.0060 248.5830 258.8270 C.ar 0 LIG0 0.0000 14 C10 247.1940 247.2230 258.6630 C.ar 0 LIG0 0.0000 15 C11 247.6710 246.4530 259.7080 C.ar 0 LIG0 0.0000 16 C12 247.9680 247.0420 260.9200 C.ar 0 LIG0 0.0015 17 C2 246.2910 250.9840 265.0960 C.2 0 LIG0 0.3878 18 O1 245.3820 250.3430 265.6060 O.co2 0 LIG0 -0.2406 19 O3 246.3320 252.1990 265.2290 O.co2 0 LIG0 -0.2406 @BOND 1 14 13 ar 2 14 15 ar 3 13 12 ar 4 15 16 ar 5 12 11 ar 6 16 11 ar 7 11 3 1 8 3 4 ar 9 3 2 ar 10 4 5 ar 11 2 1 ar 12 5 6 ar 13 5 10 ar 14 1 10 ar 15 1 17 1 16 6 7 ar 17 10 9 ar 18 17 19 ar 19 17 18 ar 20 7 8 ar 21 9 8 ar @MOLECULE LEDOCK_2641 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O10 246.7330 248.2740 260.8030 O.3 0 LIG0 -0.4455 2 C8 246.1180 249.4330 261.1100 C.2 0 LIG0 0.3413 3 O9 245.7520 250.1800 260.2240 O.2 0 LIG0 -0.2449 4 C7 245.8880 249.7950 262.5240 C.ar 0 LIG0 0.0787 5 C6 244.6090 249.6950 263.0750 C.ar 0 LIG0 0.0066 6 C5 244.4010 250.0280 264.3980 C.ar 0 LIG0 0.0033 7 C4 245.4530 250.4710 265.1780 C.ar 0 LIG0 0.0369 8 C3 246.7260 250.5790 264.6370 C.ar 0 LIG0 0.1389 9 C20 246.9490 250.2420 263.3130 C.ar 0 LIG0 0.0433 10 O2 247.7570 251.0150 265.4090 O.3 0 LIG0 -0.4714 11 C1 248.3460 250.0680 266.3010 C.3 0 LIG0 0.2525 12 C11 247.5990 248.2770 259.6380 C.3 0 LIG0 0.2066 13 C12 248.3300 246.9360 259.5420 C.3 0 LIG0 0.0247 14 C13 247.3760 245.8060 259.9340 C.3 0 LIG0 -0.0735 15 N14 247.0360 245.0160 258.7430 N.4 0 LIG0 0.3870 16 C15 246.7470 243.6330 259.1400 C.3 0 LIG0 -0.0774 17 C16 246.4720 242.7880 257.8950 C.3 0 LIG0 -0.0229 18 C17 245.2670 243.3670 257.1460 C.3 0 LIG0 -0.0043 19 C18 245.5500 244.8340 256.8030 C.3 0 LIG0 -0.0229 20 C19 245.8590 245.6030 258.0900 C.3 0 LIG0 -0.0774 21 H33 247.8160 245.0270 258.1020 H 0 LIG0 -0.0797 @BOND 1 19 18 1 2 19 20 1 3 18 17 1 4 17 16 1 5 20 15 1 6 21 15 1 7 15 16 1 8 15 14 1 9 13 12 1 10 13 14 1 11 12 1 1 12 3 2 2 13 1 2 1 14 2 4 1 15 4 5 ar 16 4 9 ar 17 5 6 ar 18 9 8 ar 19 6 7 ar 20 8 7 ar 21 8 10 1 22 10 11 1 @MOLECULE LEDOCK_3231 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C7 246.0310 246.8220 258.8440 C.3 0 LIG0 0.1174 2 C8 246.6220 245.9980 259.8160 C.2 0 LIG0 0.0165 3 C9 246.7940 244.6750 259.5680 C.2 0 LIG0 0.0775 4 N10 246.4120 244.1270 258.4050 N.ar 0 LIG0 -0.3040 5 C11 246.6060 242.8160 258.2150 C.ar 0 LIG0 0.0801 6 C12 246.2380 242.2090 257.0580 C.ar 0 LIG0 0.0190 7 C13 245.6430 242.9560 256.0360 C.ar 0 LIG0 0.0030 8 C14 245.4430 244.2910 256.2280 C.ar 0 LIG0 0.0173 9 C15 245.8410 244.8780 257.4450 C.ar 0 LIG0 0.0617 10 C16 245.6330 246.2530 257.6500 C.2 0 LIG0 0.0151 11 N6 245.8460 248.1830 259.0820 N.pl3 0 LIG0 -0.3272 12 H22 245.4600 248.7480 258.3940 H 0 LIG0 0.1474 13 C5 246.2180 248.7350 260.3110 C.ar 0 LIG0 0.0459 14 C4 247.5600 248.8050 260.6640 C.ar 0 LIG0 0.0152 15 C3 247.9240 249.3520 261.8810 C.ar 0 LIG0 0.0135 16 C2 246.9550 249.8280 262.7440 C.ar 0 LIG0 0.0683 17 Cl1 247.4180 250.5120 264.2720 Cl 0 LIG0 -0.0814 18 C18 245.6160 249.7590 262.3960 C.ar 0 LIG0 0.0694 19 C17 245.2470 249.2200 261.1780 C.ar 0 LIG0 0.0266 20 Cl19 244.4040 250.3590 263.4840 Cl 0 LIG0 -0.0813 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 6 5 ar 5 9 10 2 6 9 4 ar 7 10 1 1 8 5 4 ar 9 12 11 1 10 4 3 1 11 1 11 1 12 1 2 1 13 11 13 1 14 3 2 2 15 13 14 ar 16 13 19 ar 17 14 15 ar 18 19 18 ar 19 15 16 ar 20 18 16 ar 21 18 20 1 22 16 17 1 @MOLECULE LEDOCK_1179 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C9 247.1810 250.0410 263.0190 C.ar 0 LIG0 0.1347 2 C10 246.2380 250.2990 264.0040 C.ar 0 LIG0 0.0366 3 C11 244.8930 250.1940 263.7150 C.ar 0 LIG0 0.0031 4 C12 244.4830 249.8310 262.4440 C.ar 0 LIG0 -0.0001 5 C13 245.4210 249.5740 261.4610 C.ar 0 LIG0 -0.0009 6 C14 246.7680 249.6770 261.7460 C.ar 0 LIG0 0.0162 7 O8 248.5060 250.1430 263.3030 O.3 0 LIG0 -0.4780 8 C7 248.8620 250.3410 264.6730 C.3 0 LIG0 0.1828 9 C6 250.2310 249.7110 264.9400 C.3 0 LIG0 -0.0292 10 N3 251.1710 250.1180 263.8870 N.4 0 LIG0 0.3894 11 H27 250.7040 250.0960 262.9920 H 0 LIG0 -0.0796 12 C2 251.6490 251.4800 264.1570 C.3 0 LIG0 -0.0773 13 C1 252.6190 251.9100 263.0560 C.3 0 LIG0 -0.0250 14 C4 252.3130 249.1940 263.8660 C.3 0 LIG0 -0.0773 15 C5 252.3500 248.4010 265.1740 C.3 0 LIG0 -0.0250 16 C15 247.7890 249.3960 260.6740 C.3 0 LIG0 0.0557 17 C16 247.4800 248.0740 260.0190 C.ar 0 LIG0 -0.0177 18 C17 247.8580 246.8950 260.6290 C.ar 0 LIG0 -0.0039 19 C18 247.5720 245.6820 260.0280 C.ar 0 LIG0 -0.0003 20 C19 246.9100 245.6510 258.8150 C.ar 0 LIG0 -0.0000 21 C20 246.5310 246.8320 258.2050 C.ar 0 LIG0 -0.0003 22 C21 246.8110 248.0440 258.8090 C.ar 0 LIG0 -0.0039 @BOND 1 21 22 ar 2 21 20 ar 3 22 17 ar 4 20 19 ar 5 17 18 ar 6 17 16 1 7 19 18 ar 8 16 6 1 9 5 6 ar 10 5 4 ar 11 6 1 ar 12 4 3 ar 13 11 10 1 14 1 7 1 15 1 2 ar 16 13 12 1 17 7 8 1 18 3 2 ar 19 14 10 1 20 14 15 1 21 10 12 1 22 10 9 1 23 8 9 1 @MOLECULE LEDOCK_1883 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C8 246.1770 243.9990 258.2660 C.ar 0 LIG0 0.0140 2 C9 246.8980 242.8820 258.5390 C.ar 0 LIG0 0.0721 3 N10 246.3370 241.8060 257.9170 N.ar 0 LIG0 -0.3520 4 C11 245.2170 242.1940 257.2120 C.ar 0 LIG0 0.0567 5 C12 244.3020 241.5040 256.4250 C.ar 0 LIG0 0.0178 6 C13 243.2570 242.1800 255.8330 C.ar 0 LIG0 0.0129 7 C14 243.1060 243.5470 256.0130 C.ar 0 LIG0 0.0578 8 Cl15 241.7820 244.3770 255.2590 Cl 0 LIG0 -0.0822 9 C16 244.0040 244.2500 256.7910 C.ar 0 LIG0 0.0129 10 C17 245.0610 243.5770 257.4010 C.ar 0 LIG0 0.0175 11 H32 246.6760 240.8980 257.9660 H 0 LIG0 0.1660 12 C7 246.4520 245.3670 258.7460 C.2 0 LIG0 -0.0291 13 C6 245.5300 246.2930 258.5870 C.2 0 LIG0 -0.0534 14 C5 245.7100 247.7120 259.0440 C.3 0 LIG0 -0.0506 15 N4 247.1310 248.0020 259.2650 N.4 0 LIG0 0.3898 16 C19 247.6930 246.9790 260.1620 C.3 0 LIG0 -0.0722 17 H27 247.6210 247.9860 258.3830 H 0 LIG0 -0.0792 18 C18 247.7750 245.6540 259.4010 C.3 0 LIG0 0.0032 19 C3 247.2730 249.3270 259.8810 C.3 0 LIG0 -0.0769 20 C2 246.4980 249.3630 261.2000 C.3 0 LIG0 -0.0228 21 C1 247.4830 249.4730 262.3660 C.3 0 LIG0 -0.0022 @BOND 1 8 7 1 2 6 7 ar 3 6 5 ar 4 7 9 ar 5 5 4 ar 6 9 10 ar 7 4 10 ar 8 4 3 ar 9 10 1 ar 10 3 11 1 11 3 2 ar 12 1 2 ar 13 1 12 1 14 17 15 1 15 13 12 2 16 13 14 1 17 12 18 1 18 14 15 1 19 15 19 1 20 15 16 1 21 18 16 1 22 19 20 1 23 20 21 1 @MOLECULE LEDOCK_899 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C9 247.9520 249.6270 263.1370 C.ar 0 LIG0 0.1689 2 N10 248.8590 249.6310 264.1020 N.ar 0 LIG0 -0.1314 3 N11 248.5860 249.9140 265.3190 N.ar 0 LIG0 -0.1452 4 C12 247.3820 250.2300 265.7390 C.ar 0 LIG0 0.1222 5 C13 246.3220 250.2650 264.8140 C.ar 0 LIG0 0.0237 6 C14 245.0090 250.5930 265.1780 C.ar 0 LIG0 0.0017 7 C15 244.0360 250.6110 264.2240 C.ar 0 LIG0 0.0001 8 C16 244.3230 250.2980 262.8980 C.ar 0 LIG0 0.0001 9 C17 245.5900 249.9740 262.5090 C.ar 0 LIG0 0.0029 10 C18 246.6150 249.9520 263.4610 C.ar 0 LIG0 0.0363 11 N8 248.3070 249.3120 261.8370 N.pl3 0 LIG0 -0.2188 12 H29 248.6540 250.0020 261.2490 H 0 LIG0 0.1760 13 N7 248.1660 247.9980 261.3710 N.2 0 LIG0 -0.1845 14 C5 247.7930 247.7810 260.1440 C.2 0 LIG0 0.0760 15 C6 247.5110 248.9400 259.2240 C.3 0 LIG0 0.0537 16 C4 247.6460 246.4050 259.6560 C.2 0 LIG0 0.0078 17 C2 246.4500 245.9570 259.2790 C.2 0 LIG0 -0.0424 18 C1 245.2220 246.8030 259.5040 C.3 0 LIG0 0.0264 19 C3 246.3230 244.6050 258.6260 C.3 0 LIG0 0.0264 @BOND 1 19 17 1 2 15 14 1 3 17 18 1 4 17 16 2 5 16 14 1 6 14 13 2 7 12 11 1 8 13 11 1 9 11 1 1 10 9 8 ar 11 9 10 ar 12 8 7 ar 13 1 10 ar 14 1 2 ar 15 10 5 ar 16 2 3 ar 17 7 6 ar 18 5 6 ar 19 5 4 ar 20 3 4 ar @MOLECULE LEDOCK_752 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C6 247.2280 248.8580 260.9110 C.ar 0 LIG0 0.1650 2 N7 248.1900 248.9870 261.8180 N.ar 0 LIG0 -0.1327 3 N8 247.9730 249.4990 262.9820 N.ar 0 LIG0 -0.1452 4 C9 246.7410 249.8990 263.3040 C.ar 0 LIG0 0.1236 5 C10 246.4220 250.4480 264.5580 C.ar 0 LIG0 0.0431 6 C11 245.1360 250.8290 264.7960 C.ar 0 LIG0 0.1006 7 N12 244.1840 250.6940 263.8820 N.ar 0 LIG0 -0.2406 8 C13 244.4080 250.1890 262.6910 C.ar 0 LIG0 0.1195 9 C14 245.7010 249.7620 262.3470 C.ar 0 LIG0 0.1211 10 N15 245.9920 249.2350 261.1550 N.ar 0 LIG0 -0.2254 11 C5 247.5620 248.2640 259.5680 C.3 0 LIG0 0.0938 12 C4 246.9640 246.8840 259.4650 C.ar 0 LIG0 -0.0145 13 C3 246.0440 246.6000 258.4740 C.ar 0 LIG0 -0.0038 14 C2 245.4950 245.3360 258.3800 C.ar 0 LIG0 -0.0003 15 C1 245.8660 244.3540 259.2790 C.ar 0 LIG0 -0.0000 16 C17 246.7860 244.6370 260.2720 C.ar 0 LIG0 -0.0003 17 C16 247.3380 245.9010 260.3630 C.ar 0 LIG0 -0.0038 @BOND 1 14 13 ar 2 14 15 ar 3 13 12 ar 4 15 16 ar 5 12 11 1 6 12 17 ar 7 11 1 1 8 16 17 ar 9 1 10 ar 10 1 2 ar 11 10 9 ar 12 2 3 ar 13 9 8 ar 14 9 4 ar 15 8 7 ar 16 3 4 ar 17 4 5 ar 18 7 6 ar 19 5 6 ar @MOLECULE LEDOCK_501 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C8 246.1330 246.5660 259.7540 C.ar 0 LIG0 0.1386 2 C9 245.5690 246.9850 258.5450 C.ar 0 LIG0 0.0369 3 C10 245.4740 246.1360 257.4870 C.ar 0 LIG0 0.0031 4 C11 245.9490 244.8190 257.6040 C.ar 0 LIG0 0.0002 5 C12 245.8670 243.9150 256.5300 C.ar 0 LIG0 0.0000 6 C13 246.3370 242.6480 256.6790 C.ar 0 LIG0 0.0000 7 C14 246.9020 242.2270 257.8810 C.ar 0 LIG0 0.0000 8 C15 246.9970 243.0730 258.9440 C.ar 0 LIG0 0.0001 9 C16 246.5220 244.3910 258.8280 C.ar 0 LIG0 0.0030 10 C17 246.6100 245.2940 259.9010 C.ar 0 LIG0 0.0369 11 O7 246.2140 247.4360 260.7940 O.3 0 LIG0 -0.4735 12 C6 246.6850 248.7530 260.5010 C.3 0 LIG0 0.2290 13 C5 247.7960 249.1280 261.4830 C.3 0 LIG0 0.1663 14 N4 247.2020 249.6270 262.7260 N.am 0 LIG0 -0.1772 15 N3 245.8340 249.7220 262.9620 N.2 0 LIG0 -0.1839 16 C2 245.5530 250.1890 264.1200 C.2 0 LIG0 0.0639 17 C1 244.1750 250.4170 264.6860 C.3 0 LIG0 0.0494 18 C20 246.8690 250.4660 264.8160 C.3 0 LIG0 0.1297 19 C18 247.9100 250.0560 263.7930 C.2 0 LIG0 0.2502 20 O19 249.1180 250.1020 263.9060 O.2 0 LIG0 -0.2727 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 3 4 ar 5 3 2 ar 6 4 9 ar 7 7 8 ar 8 2 1 ar 9 9 8 ar 10 9 10 ar 11 1 10 ar 12 1 11 1 13 12 11 1 14 12 13 1 15 13 14 1 16 14 15 1 17 14 19 am 18 15 16 2 19 19 20 2 20 19 18 1 21 16 17 1 22 16 18 1 @MOLECULE LEDOCK_1363 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N10 247.5810 249.7290 261.5200 N.pl3 0 LIG0 -0.3270 2 H25 248.4180 250.0080 261.1160 H 0 LIG0 0.1474 3 C9 246.6090 249.1200 260.7460 C.3 0 LIG0 0.1237 4 C4 246.7810 247.8030 260.2710 C.2 0 LIG0 0.0939 5 C5 245.7660 247.2320 259.4980 C.2 0 LIG0 0.0661 6 N6 244.6760 247.9110 259.2140 N.pl3 0 LIG0 -0.3108 7 C7 244.4870 249.1490 259.6410 C.2 0 LIG0 0.0593 8 H22 243.9870 247.4920 258.6770 H 0 LIG0 0.1523 9 C8 245.4340 249.7920 260.4090 C.2 0 LIG0 0.0136 10 C2 248.0000 247.0430 260.5870 C.2 0 LIG0 0.3869 11 O1 248.0740 246.4110 261.6310 O.co2 0 LIG0 -0.2408 12 O3 248.9390 247.0410 259.8020 O.co2 0 LIG0 -0.2408 13 C11 247.3580 249.9430 262.8820 C.ar 0 LIG0 0.0450 14 C12 246.0600 250.0680 263.3650 C.ar 0 LIG0 0.0143 15 C13 245.8440 250.2730 264.7130 C.ar 0 LIG0 0.0012 16 C14 246.9150 250.3670 265.5810 C.ar 0 LIG0 0.0039 17 C15 248.2080 250.2500 265.1040 C.ar 0 LIG0 0.0726 18 C20 248.4320 250.0390 263.7580 C.ar 0 LIG0 0.0182 19 C16 249.3730 250.3530 266.0540 C.3 0 LIG0 0.4186 20 F17 250.3490 249.4150 265.6980 F 0 LIG0 -0.1659 21 F18 249.9170 251.6390 265.9880 F 0 LIG0 -0.1659 22 F19 248.9350 250.0970 267.3580 F 0 LIG0 -0.1659 @BOND 1 8 6 1 2 6 5 1 3 6 7 1 4 5 4 2 5 7 9 2 6 12 10 ar 7 4 10 1 8 4 3 1 9 9 3 1 10 10 11 ar 11 3 1 1 12 2 1 1 13 1 13 1 14 13 14 ar 15 13 18 ar 16 14 15 ar 17 18 17 ar 18 15 16 ar 19 17 16 ar 20 17 19 1 21 20 19 1 22 21 19 1 23 19 22 1 @MOLECULE LEDOCK_2428 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N6 247.7900 249.6870 261.2200 N.pl3 0 LIG0 -0.3023 2 H20 248.4350 250.2430 260.7540 H 0 LIG0 0.1498 3 C5 247.3480 248.4920 260.6380 C.ar 0 LIG0 0.0576 4 C4 248.1950 247.3960 260.5730 C.ar 0 LIG0 0.0149 5 C3 247.7590 246.2200 259.9940 C.ar 0 LIG0 -0.0029 6 C2 246.4750 246.1300 259.4890 C.ar 0 LIG0 -0.0209 7 C1 246.0000 244.8450 258.8630 C.3 0 LIG0 0.0311 8 C14 245.6260 247.2220 259.5530 C.ar 0 LIG0 0.0084 9 C12 246.0580 248.4020 260.1260 C.ar 0 LIG0 0.0705 10 Cl13 244.9940 249.7720 260.2040 Cl 0 LIG0 -0.0810 11 C7 247.3120 250.0710 262.4440 C.3 0 LIG0 0.2248 12 N8 246.2040 249.5710 262.9680 N.pl3 0 LIG0 -0.3010 13 C9 245.9680 250.1880 264.2820 C.2 0 LIG0 0.0761 14 H21 245.6380 248.9020 262.5510 H 0 LIG0 0.1499 15 C10 247.1550 251.1580 264.4410 C.2 0 LIG0 0.0761 16 N11 247.9230 250.9680 263.2000 N.pl3 0 LIG0 -0.3010 17 H26 248.7440 251.4300 262.9710 H 0 LIG0 0.1499 @BOND 1 7 6 1 2 6 8 ar 3 6 5 ar 4 8 9 ar 5 5 4 ar 6 9 10 1 7 9 3 ar 8 4 3 ar 9 3 1 1 10 2 1 1 11 1 11 1 12 11 12 1 13 11 16 1 14 14 12 1 15 12 13 1 16 17 16 1 17 16 15 1 18 13 15 2 @MOLECULE LEDOCK_2159 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 F1 244.0770 249.0410 259.3850 F 0 LIG0 -0.2045 2 C2 245.1760 248.2680 259.5250 C.ar 0 LIG0 0.1372 3 C3 245.3280 247.1350 258.7430 C.ar 0 LIG0 0.0293 4 C4 246.4530 246.3450 258.8860 C.ar 0 LIG0 0.0020 5 C5 247.4240 246.6840 259.8090 C.ar 0 LIG0 -0.0030 6 C6 247.2750 247.8150 260.5880 C.ar 0 LIG0 -0.0052 7 C7 246.1490 248.6080 260.4480 C.ar 0 LIG0 0.0201 8 C8 246.2570 249.7610 261.4190 C.3 0 LIG0 0.1171 9 N9 247.2800 249.3540 262.4110 N.3 0 LIG0 -0.2098 10 C16 248.1520 248.4230 261.6580 C.3 0 LIG0 0.1150 11 N10 247.9850 250.4340 262.8560 N.3 0 LIG0 -0.2092 12 H22 248.0060 251.2520 262.3340 H 0 LIG0 0.1449 13 C11 248.6650 250.3650 264.0420 C.3 0 LIG0 0.2210 14 N12 248.0580 250.1830 265.2040 N.pl3 0 LIG0 -0.3031 15 C13 249.0630 250.1560 266.2770 C.2 0 LIG0 0.0759 16 H23 247.1010 250.0820 265.3280 H 0 LIG0 0.1496 17 C14 250.3960 250.3590 265.5270 C.2 0 LIG0 0.0759 18 N15 249.9820 250.4760 264.1200 N.pl3 0 LIG0 -0.3031 19 H28 250.5780 250.6110 263.3680 H 0 LIG0 0.1496 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 1 2 1 5 2 7 ar 6 5 6 ar 7 7 6 ar 8 7 8 1 9 6 10 1 10 8 9 1 11 10 9 1 12 12 11 1 13 9 11 1 14 11 13 1 15 19 18 1 16 13 18 1 17 13 14 1 18 18 17 1 19 14 16 1 20 14 15 1 21 17 15 2 @MOLECULE LEDOCK_2107 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C9 247.0450 249.7250 262.5010 C.3 0 LIG0 0.1351 2 N10 245.9780 250.2530 263.0250 N.3 0 LIG0 -0.2822 3 C11 244.6440 249.9890 262.4960 C.3 0 LIG0 0.0745 4 C12 244.6660 249.8770 260.9720 C.3 0 LIG0 0.0432 5 C13 245.7510 248.9190 260.5530 C.ar 0 LIG0 -0.0222 6 C14 245.6060 248.1190 259.4410 C.ar 0 LIG0 -0.0044 7 C15 246.6200 247.2480 259.0830 C.ar 0 LIG0 -0.0003 8 C16 247.7800 247.1770 259.8320 C.ar 0 LIG0 -0.0003 9 C17 247.9370 247.9750 260.9490 C.ar 0 LIG0 -0.0019 10 C18 246.9210 248.8560 261.3100 C.ar 0 LIG0 0.0032 11 H35 246.0710 250.8390 263.7920 H 0 LIG0 0.1247 12 N8 248.2830 249.9790 263.0490 N.3 0 LIG0 -0.2844 13 H34 249.0820 249.8750 262.5090 H 0 LIG0 0.1247 14 C7 248.3950 250.4010 264.4470 C.3 0 LIG0 0.0468 15 C6 249.4940 251.4560 264.5770 C.3 0 LIG0 -0.0599 16 N3 250.7570 250.9160 264.0570 N.4 0 LIG0 0.3878 17 H24 250.5810 250.4180 263.1990 H 0 LIG0 -0.0797 18 C2 251.3410 249.9990 265.0450 C.3 0 LIG0 -0.0774 19 C1 251.6840 248.6710 264.3680 C.3 0 LIG0 -0.0250 20 C4 251.6920 252.0200 263.8000 C.3 0 LIG0 -0.0774 21 C5 252.9810 251.4650 263.1920 C.3 0 LIG0 -0.0250 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 8 9 ar 5 5 4 1 6 5 10 ar 7 9 10 ar 8 4 3 1 9 10 1 1 10 3 2 1 11 1 2 1 12 1 12 1 13 13 12 1 14 2 11 1 15 12 14 1 16 21 20 1 17 17 16 1 18 20 16 1 19 16 15 1 20 16 18 1 21 19 18 1 22 14 15 1 @MOLECULE LEDOCK_3147 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C7 247.2730 250.5760 263.2990 C.ar 0 LIG0 0.1514 2 N8 247.3290 249.7340 262.2750 N.ar 0 LIG0 -0.2076 3 C9 246.2300 249.2110 261.7590 C.ar 0 LIG0 0.2015 4 N10 245.0310 249.4880 262.2220 N.ar 0 LIG0 -0.2051 5 C11 244.8760 250.3220 263.2460 C.ar 0 LIG0 0.1640 6 N12 243.8010 250.8080 263.9460 N.ar 0 LIG0 -0.3202 7 C13 244.2830 251.6460 264.9070 C.ar 0 LIG0 0.1762 8 N14 245.5820 251.7020 264.8370 N.ar 0 LIG0 -0.2196 9 C15 246.0150 250.9010 263.8340 C.ar 0 LIG0 0.1481 10 H23 242.8690 250.5950 263.7870 H 0 LIG0 0.1689 11 N6 248.4290 251.1210 263.8320 N.pl3 0 LIG0 -0.3106 12 H21 248.8740 251.8550 263.3800 H 0 LIG0 0.1486 13 C5 248.9810 250.5890 265.0810 C.3 0 LIG0 0.1539 14 C4 250.2780 249.8760 264.7920 C.ar 0 LIG0 0.1428 15 O3 251.4800 250.1990 265.2950 O.2 0 LIG0 -0.4530 16 C2 252.4070 249.3490 264.8210 C.ar 0 LIG0 0.1792 17 C1 251.7980 248.4690 264.0060 C.ar 0 LIG0 0.0435 18 C16 250.4260 248.8090 263.9860 C.ar 0 LIG0 0.0379 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 1 ar 5 5 9 ar 6 5 6 ar 7 1 11 1 8 1 9 ar 9 12 11 1 10 10 6 1 11 11 13 1 12 9 8 ar 13 6 7 ar 14 18 17 ar 15 18 14 ar 16 17 16 ar 17 14 13 1 18 14 15 ar 19 16 15 ar 20 8 7 ar @MOLECULE LEDOCK_3069 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 N3 247.7280 250.3030 262.1170 N.4 0 LIG0 0.3876 2 H31 247.2960 251.2060 261.9940 H 0 LIG0 -0.0839 3 H32 248.6880 250.3440 261.8070 H 0 LIG0 -0.0839 4 C2 247.6900 249.9320 263.5380 C.3 0 LIG0 -0.0385 5 C1 246.3790 250.4220 264.1570 C.3 0 LIG0 -0.0189 6 C17 248.8530 250.5650 264.2560 C.ar 0 LIG0 -0.0420 7 C18 248.7110 251.7820 264.8480 C.ar 0 LIG0 -0.0063 8 C19 249.7740 252.3840 265.5170 C.ar 0 LIG0 -0.0004 9 C20 250.9890 251.7730 265.5950 C.ar 0 LIG0 -0.0000 10 C21 251.1740 250.5150 264.9970 C.ar 0 LIG0 -0.0004 11 C22 252.4110 249.8520 265.0590 C.ar 0 LIG0 -0.0000 12 C26 250.0910 249.9030 264.3180 C.ar 0 LIG0 -0.0059 13 C23 252.5530 248.6340 264.4690 C.ar 0 LIG0 -0.0000 14 C24 251.4880 248.0330 263.8000 C.ar 0 LIG0 -0.0000 15 C25 250.2750 248.6450 263.7190 C.ar 0 LIG0 -0.0004 16 C4 247.0020 249.2990 261.3290 C.3 0 LIG0 -0.0808 17 C5 245.5400 249.7280 261.1810 C.3 0 LIG0 -0.0187 18 C6 244.9040 248.9760 260.0100 C.3 0 LIG0 0.0242 19 C7 245.7580 247.7860 259.6540 C.ar 0 LIG0 -0.0223 20 C8 247.0650 247.7170 260.0990 C.ar 0 LIG0 -0.0043 21 C9 247.8470 246.6230 259.7760 C.ar 0 LIG0 -0.0004 22 C10 247.3250 245.6050 259.0010 C.ar 0 LIG0 0.0038 23 C11 246.0190 245.6780 258.5530 C.ar 0 LIG0 0.0711 24 C16 245.2360 246.7680 258.8790 C.ar 0 LIG0 -0.0004 25 C12 245.4510 244.5660 257.7070 C.3 0 LIG0 0.4186 26 F13 244.3340 245.0370 257.0070 F 0 LIG0 -0.1659 27 F14 245.0670 243.5030 258.5330 F 0 LIG0 -0.1659 28 F15 246.4190 244.1270 256.8000 F 0 LIG0 -0.1659 @BOND 1 28 25 1 2 26 25 1 3 25 27 1 4 25 23 1 5 23 24 ar 6 23 22 ar 7 24 19 ar 8 22 21 ar 9 19 18 1 10 19 20 ar 11 21 20 ar 12 18 17 1 13 17 16 1 14 16 1 1 15 3 1 1 16 2 1 1 17 1 4 1 18 4 5 1 19 4 6 1 20 15 14 ar 21 15 12 ar 22 14 13 ar 23 6 12 ar 24 6 7 ar 25 12 10 ar 26 13 11 ar 27 7 8 ar 28 10 11 ar 29 10 9 ar 30 8 9 ar @MOLECULE LEDOCK_3556 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 S7 247.7990 249.4070 262.4810 S.3 0 LIG0 -0.1375 2 C6 247.0720 250.7480 263.4630 C.3 0 LIG0 0.0887 3 C5 248.0420 251.1500 264.5750 C.3 0 LIG0 0.1867 4 N4 249.3860 251.3140 264.0150 N.am 0 LIG0 -0.2960 5 C2 250.2940 252.0760 264.6570 C.2 0 LIG0 0.2233 6 C1 251.6770 252.2450 264.0810 C.3 0 LIG0 0.0946 7 O3 249.9990 252.6250 265.6970 O.2 0 LIG0 -0.2751 8 H25 249.6220 250.8750 263.1840 H 0 LIG0 0.1499 9 C19 248.0660 250.0780 265.6340 C.2 0 LIG0 0.3831 10 O20 248.9910 249.2840 265.6750 O.co2 0 LIG0 -0.2438 11 O21 247.1620 250.0040 266.4480 O.co2 0 LIG0 -0.2438 12 C8 246.8490 249.4710 260.9370 C.3 0 LIG0 0.0653 13 C9 247.2040 248.2610 260.0690 C.3 0 LIG0 0.0727 14 C10 247.5820 248.7360 258.6630 C.3 0 LIG0 0.0090 15 C11 246.0170 247.3370 259.9850 C.2 0 LIG0 0.1735 16 O12 244.9390 247.6950 260.4080 O.2 0 LIG0 -0.2913 17 C13 246.1680 246.0000 259.3890 C.ar 0 LIG0 0.0347 18 C14 246.6350 244.9330 260.1640 C.ar 0 LIG0 0.0028 19 C15 246.7710 243.6820 259.5990 C.ar 0 LIG0 0.0001 20 C16 246.4490 243.4820 258.2670 C.ar 0 LIG0 0.0000 21 C17 245.9870 244.5330 257.4930 C.ar 0 LIG0 0.0001 22 C18 245.8400 245.7880 258.0460 C.ar 0 LIG0 0.0028 @BOND 1 21 22 ar 2 21 20 ar 3 22 17 ar 4 20 19 ar 5 14 13 1 6 17 15 1 7 17 18 ar 8 19 18 ar 9 15 13 1 10 15 16 2 11 13 12 1 12 12 1 1 13 1 2 1 14 8 4 1 15 2 3 1 16 4 3 1 17 4 5 am 18 6 5 1 19 3 9 1 20 5 7 2 21 9 10 ar 22 9 11 ar @MOLECULE LEDOCK_3657 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N9 247.0570 248.9630 259.5520 N.pl3 0 LIG0 -0.1281 2 C8 246.6010 249.3060 260.7950 C.ar 0 LIG0 0.0892 3 C7 245.2590 249.6510 260.9810 C.ar 0 LIG0 0.0194 4 C6 244.8070 249.9960 262.2380 C.ar 0 LIG0 0.0213 5 C5 245.6790 250.0060 263.3110 C.ar 0 LIG0 0.1218 6 C22 247.0080 249.6620 263.1360 C.ar 0 LIG0 0.0213 7 C21 247.4750 249.3150 261.8850 C.ar 0 LIG0 0.0194 8 S2 245.0940 250.4550 264.9120 S.O2 0 LIG0 0.0572 9 O3 245.5880 249.4710 265.8100 O.2 0 LIG0 -0.1532 10 O4 245.3530 251.8440 265.0600 O.2 0 LIG0 -0.1532 11 N1 243.4460 250.2870 264.8960 N.3 0 LIG0 -0.2035 12 H23 242.9860 249.9440 265.6780 H 0 LIG0 0.1442 13 H24 242.9400 250.5330 264.1060 H 0 LIG0 0.1442 14 N10 247.7450 247.8840 259.3930 N.pl3 0 LIG0 -0.1281 15 C11 247.1100 246.6810 259.2820 C.ar 0 LIG0 0.0895 16 C12 247.1880 245.7470 260.3240 C.ar 0 LIG0 0.0212 17 C13 246.5480 244.5330 260.2170 C.ar 0 LIG0 0.0382 18 C14 245.8200 244.2220 259.0760 C.ar 0 LIG0 0.1401 19 C16 245.7330 245.1500 258.0240 C.ar 0 LIG0 0.1147 20 C20 246.3770 246.3830 258.1330 C.ar 0 LIG0 0.0277 21 O15 245.1940 243.0260 258.9770 O.3 0 LIG0 -0.5053 22 H29 244.2290 243.0850 258.9810 H 0 LIG0 0.2922 23 C17 244.9630 244.8240 256.8130 C.2 0 LIG0 0.3907 24 O18 243.7480 244.9770 256.8000 O.co2 0 LIG0 -0.2404 25 O19 245.5360 244.3990 255.8190 O.co2 0 LIG0 -0.2404 @BOND 1 25 23 ar 2 24 23 ar 3 23 19 1 4 19 20 ar 5 19 18 ar 6 20 15 ar 7 21 22 1 8 21 18 1 9 18 17 ar 10 15 14 1 11 15 16 ar 12 14 1 1 13 1 2 1 14 17 16 ar 15 2 3 ar 16 2 7 ar 17 3 4 ar 18 7 6 ar 19 4 5 ar 20 6 5 ar 21 5 8 1 22 13 11 1 23 11 8 1 24 11 12 1 25 8 10 2 26 8 9 2 @MOLECULE LEDOCK_3825 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C8 247.2220 249.2280 261.1980 C.2 0 LIG0 0.2461 2 O9 247.4640 250.0280 260.3140 O.2 0 LIG0 -0.2701 3 N10 247.2040 247.9080 260.9240 N.am 0 LIG0 -0.2969 4 H27 247.0110 247.2700 261.6270 H 0 LIG0 0.1501 5 C7 246.9490 249.7020 262.5700 C.ar 0 LIG0 0.0527 6 C6 245.6340 249.8490 263.0140 C.ar 0 LIG0 0.0002 7 C4 245.3870 250.2910 264.2960 C.ar 0 LIG0 -0.0220 8 C3 246.4390 250.5930 265.1420 C.ar 0 LIG0 -0.0085 9 C5 243.9670 250.4500 264.7770 C.3 0 LIG0 0.0310 10 C2 247.7460 250.4500 264.7100 C.ar 0 LIG0 -0.0220 11 C1 248.8860 250.7810 265.6380 C.3 0 LIG0 0.0310 12 C18 248.0080 250.0030 263.4300 C.ar 0 LIG0 0.0002 13 C11 247.4790 247.4380 259.5630 C.3 0 LIG0 0.1167 14 C12 246.8820 246.0670 259.3760 C.ar 0 LIG0 0.0005 15 C13 246.9750 245.1090 260.3750 C.ar 0 LIG0 0.0181 16 C14 246.4160 243.8630 260.1670 C.ar 0 LIG0 0.0986 17 N15 245.7980 243.5810 259.0360 N.ar 0 LIG0 -0.2423 18 C16 245.6900 244.4660 258.0650 C.ar 0 LIG0 0.0986 19 C17 246.2220 245.7350 258.2030 C.ar 0 LIG0 0.0181 @BOND 1 18 19 ar 2 18 17 ar 3 19 14 ar 4 17 16 ar 5 14 13 1 6 14 15 ar 7 13 3 1 8 16 15 ar 9 2 1 2 10 3 1 am 11 3 4 1 12 1 5 1 13 5 6 ar 14 5 12 ar 15 6 7 ar 16 12 10 ar 17 7 9 1 18 7 8 ar 19 10 8 ar 20 10 11 1 @MOLECULE LEDOCK_1364 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N10 248.0630 249.1310 261.7730 N.pl3 0 LIG0 -0.3270 2 H25 249.0000 249.2680 261.9780 H 0 LIG0 0.1474 3 C9 247.0900 249.6290 262.6210 C.3 0 LIG0 0.1237 4 C4 247.4200 250.0910 263.9130 C.2 0 LIG0 0.0939 5 C5 246.3990 250.5890 264.7270 C.2 0 LIG0 0.0661 6 N6 245.1550 250.6220 264.2990 N.pl3 0 LIG0 -0.3108 7 C7 244.8140 250.1920 263.0960 C.2 0 LIG0 0.0593 8 H22 244.4670 250.9740 264.8850 H 0 LIG0 0.1523 9 C8 245.7530 249.6840 262.2250 C.2 0 LIG0 0.0136 10 C2 248.8100 250.0550 264.3910 C.2 0 LIG0 0.3869 11 O1 249.3840 251.0940 264.6840 O.co2 0 LIG0 -0.2408 12 O3 249.3900 248.9820 264.5000 O.co2 0 LIG0 -0.2408 13 C11 247.6940 248.4300 260.6210 C.ar 0 LIG0 0.0450 14 C12 247.5760 249.0960 259.4090 C.ar 0 LIG0 0.0143 15 C13 247.2160 248.3980 258.2710 C.ar 0 LIG0 0.0012 16 C14 246.9620 247.0420 258.3420 C.ar 0 LIG0 0.0039 17 C15 247.0730 246.3760 259.5500 C.ar 0 LIG0 0.0726 18 C20 247.4380 247.0650 260.6880 C.ar 0 LIG0 0.0182 19 C16 246.7950 244.8960 259.6210 C.3 0 LIG0 0.4186 20 F17 247.7860 244.2010 258.9190 F 0 LIG0 -0.1659 21 F18 246.7980 244.4860 260.9580 F 0 LIG0 -0.1659 22 F19 245.5460 244.6280 259.0520 F 0 LIG0 -0.1659 @BOND 1 15 16 ar 2 15 14 ar 3 16 17 ar 4 20 19 1 5 22 19 1 6 14 13 ar 7 17 19 1 8 17 18 ar 9 19 21 1 10 13 18 ar 11 13 1 1 12 1 2 1 13 1 3 1 14 9 3 1 15 9 7 2 16 3 4 1 17 7 6 1 18 4 10 1 19 4 5 2 20 6 5 1 21 6 8 1 22 10 12 ar 23 10 11 ar @MOLECULE LEDOCK_1613 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C10 245.0500 249.3780 259.6650 C.ar 0 LIG0 0.1864 2 N11 244.3480 250.3390 260.1920 N.ar 0 LIG0 -0.2201 3 C12 243.1340 250.4010 259.5860 C.ar 0 LIG0 0.0990 4 C13 242.0160 251.2220 259.7490 C.ar 0 LIG0 0.0206 5 C14 240.9090 251.0290 258.9720 C.ar 0 LIG0 0.0016 6 C15 240.8810 250.0220 258.0190 C.ar 0 LIG0 0.0016 7 C16 241.9730 249.1980 257.8390 C.ar 0 LIG0 0.0186 8 C17 243.1060 249.3810 258.6200 C.ar 0 LIG0 0.0760 9 N18 244.3330 248.7520 258.6940 N.ar 0 LIG0 -0.3313 10 H29 244.6290 248.0020 258.1540 H 0 LIG0 0.1679 11 S2 246.6890 248.9470 260.1470 S.3 0 LIG0 0.0395 12 O1 247.3710 250.1940 260.1130 O.3 0 LIG0 -0.1532 13 C3 247.2590 247.9100 258.7730 C.3 0 LIG0 0.1310 14 C4 246.8790 246.4740 259.0350 C.ar 0 LIG0 0.0719 15 C5 246.3580 245.7080 258.0090 C.ar 0 LIG0 0.0157 16 C6 246.0170 244.3870 258.2600 C.ar 0 LIG0 0.0028 17 C7 246.2030 243.8890 259.5390 C.ar 0 LIG0 0.0207 18 C8 246.7300 244.7150 260.5150 C.ar 0 LIG0 0.0985 19 N9 247.0480 245.9640 260.2400 N.ar 0 LIG0 -0.2472 @BOND 1 7 6 ar 2 7 8 ar 3 15 16 ar 4 15 14 ar 5 6 5 ar 6 10 9 1 7 16 17 ar 8 8 9 ar 9 8 3 ar 10 9 1 ar 11 13 14 1 12 13 11 1 13 5 4 ar 14 14 19 ar 15 17 18 ar 16 3 4 ar 17 3 2 ar 18 1 11 1 19 1 2 ar 20 12 11 1 21 19 18 ar @MOLECULE LEDOCK_3721 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C5 246.2170 250.1590 263.8990 C.ar 0 LIG0 0.0237 2 C6 246.4820 250.1320 265.2540 C.ar 0 LIG0 -0.0007 3 C7 247.7840 250.0260 265.7050 C.ar 0 LIG0 -0.0001 4 C8 248.8250 249.9460 264.8000 C.ar 0 LIG0 0.0031 5 C9 248.5670 249.9720 263.4420 C.ar 0 LIG0 0.0372 6 C10 247.2600 250.0740 262.9890 C.ar 0 LIG0 0.1418 7 O11 247.0030 250.0950 261.6550 O.3 0 LIG0 -0.4529 8 C12 246.9420 248.9070 260.9980 C.ar 0 LIG0 0.1558 9 C13 247.9720 247.9890 261.1280 C.ar 0 LIG0 0.0392 10 C14 247.9060 246.7780 260.4640 C.ar 0 LIG0 0.0146 11 C15 246.8180 246.4870 259.6610 C.ar 0 LIG0 0.0587 12 Cl16 246.7410 244.9680 258.8220 Cl 0 LIG0 -0.0822 13 C17 245.7910 247.4040 259.5240 C.ar 0 LIG0 0.0259 14 C18 245.8510 248.6120 260.1910 C.ar 0 LIG0 0.0929 15 Cl19 244.5620 249.7650 260.0180 Cl 0 LIG0 -0.0790 16 C4 244.7960 250.2750 263.4100 C.3 0 LIG0 0.1434 17 C2 243.9210 250.7930 264.5220 C.2 0 LIG0 0.3693 18 O1 243.6810 251.9870 264.6030 O.co2 0 LIG0 -0.2453 19 O3 243.4530 250.0210 265.3410 O.co2 0 LIG0 -0.2453 @BOND 1 12 11 1 2 13 11 ar 3 13 14 ar 4 11 10 ar 5 15 14 1 6 14 8 ar 7 10 9 ar 8 8 9 ar 9 8 7 1 10 7 6 1 11 6 5 ar 12 6 1 ar 13 16 1 1 14 16 17 1 15 5 4 ar 16 1 2 ar 17 17 18 ar 18 17 19 ar 19 4 3 ar 20 2 3 ar @MOLECULE LEDOCK_3643 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N9 244.7880 249.7490 261.8270 N.2 0 LIG0 -0.0830 2 C10 244.7300 249.3400 260.5930 C.2 0 LIG0 0.1208 3 C11 243.6380 249.8120 259.7080 C.ar 0 LIG0 0.0400 4 C12 243.0660 251.0730 259.8950 C.ar 0 LIG0 0.0047 5 C13 242.0490 251.4670 259.0430 C.ar 0 LIG0 0.0207 6 C14 241.6360 250.6080 258.0410 C.ar 0 LIG0 0.0989 7 N15 242.1950 249.4220 257.8880 N.ar 0 LIG0 -0.2423 8 C16 243.1690 249.0060 258.6700 C.ar 0 LIG0 0.1004 9 C17 245.7540 248.4050 260.0730 C.ar 0 LIG0 0.0208 10 C18 247.0270 248.8730 259.7490 C.ar 0 LIG0 0.0016 11 C19 247.9780 247.9960 259.2640 C.ar 0 LIG0 -0.0000 12 C20 247.6680 246.6600 259.0970 C.ar 0 LIG0 0.0039 13 C21 246.4070 246.1900 259.4150 C.ar 0 LIG0 0.0715 14 C26 245.4470 247.0550 259.9030 C.ar 0 LIG0 0.0055 15 C22 246.0780 244.7310 259.2310 C.3 0 LIG0 0.4186 16 F23 245.1290 244.5930 258.2130 F 0 LIG0 -0.1659 17 F24 245.5620 244.2150 260.4240 F 0 LIG0 -0.1659 18 F25 247.2390 244.0310 258.8840 F 0 LIG0 -0.1659 19 O8 245.7530 249.2060 262.7090 O.2 0 LIG0 -0.3773 20 C7 247.0440 249.8090 262.6030 C.3 0 LIG0 0.2385 21 C6 247.3590 250.5680 263.8930 C.3 0 LIG0 0.0509 22 C5 248.8720 250.7550 264.0180 C.3 0 LIG0 0.0157 23 C4 249.4440 249.6800 264.9470 C.3 0 LIG0 0.1142 24 C2 250.6150 249.0090 264.2770 C.2 0 LIG0 0.3649 25 O1 250.4430 247.9990 263.6170 O.co2 0 LIG0 -0.2457 26 O3 251.7350 249.4770 264.3940 O.co2 0 LIG0 -0.2457 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 16 15 1 5 8 3 ar 6 18 15 1 7 5 4 ar 8 12 11 ar 9 12 13 ar 10 15 13 1 11 15 17 1 12 11 10 ar 13 13 14 ar 14 3 4 ar 15 3 2 1 16 10 9 ar 17 14 9 ar 18 9 2 1 19 2 1 2 20 1 19 1 21 20 19 1 22 20 21 1 23 25 24 ar 24 21 22 1 25 22 23 1 26 24 26 ar 27 24 23 1 @MOLECULE LEDOCK_1111 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C9 247.0980 247.0930 259.3450 C.3 0 LIG0 0.1213 2 C10 247.9880 246.6010 260.4880 C.3 0 LIG0 0.0164 3 C8 246.5180 245.9100 258.6150 C.ar 0 LIG0 -0.0120 4 C7 245.9710 246.0740 257.3560 C.ar 0 LIG0 -0.0041 5 C6 245.4380 244.9890 256.6860 C.ar 0 LIG0 -0.0046 6 C5 245.4540 243.7390 257.2750 C.ar 0 LIG0 -0.0222 7 C22 246.0000 243.5730 258.5340 C.ar 0 LIG0 -0.0046 8 C21 246.5370 244.6580 259.2010 C.ar 0 LIG0 -0.0041 9 C4 244.8730 242.5540 256.5440 C.3 0 LIG0 0.0263 10 C2 243.7630 241.9270 257.3900 C.3 0 LIG0 0.0044 11 C1 242.4520 241.9410 256.6010 C.3 0 LIG0 0.0003 12 C3 244.1360 240.4850 257.7340 C.3 0 LIG0 0.0003 13 C11 245.9810 247.9350 259.9060 C.2 0 LIG0 0.3209 14 O12 244.8880 247.4510 260.0780 O.2 0 LIG0 -0.2497 15 O13 246.2000 249.2220 260.2150 O.3 0 LIG0 -0.4416 16 C14 247.2600 249.5000 261.1680 C.3 0 LIG0 0.2539 17 C15 246.6570 249.7950 262.5180 C.ar 0 LIG0 0.1028 18 C16 247.4610 250.2690 263.5360 C.ar 0 LIG0 0.0185 19 C17 246.8940 250.5430 264.7730 C.ar 0 LIG0 0.0029 20 C18 245.5390 250.3170 264.9410 C.ar 0 LIG0 0.0207 21 C19 244.7970 249.8410 263.8760 C.ar 0 LIG0 0.0986 22 N20 245.3670 249.5970 262.7130 N.ar 0 LIG0 -0.2445 @BOND 1 9 6 1 2 9 10 1 3 11 10 1 4 5 6 ar 5 5 4 ar 6 6 7 ar 7 4 3 ar 8 10 12 1 9 7 8 ar 10 3 8 ar 11 3 1 1 12 1 13 1 13 1 2 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 1 18 17 22 ar 19 17 18 ar 20 22 21 ar 21 18 19 ar 22 21 20 ar 23 19 20 ar @MOLECULE LEDOCK_2558 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N10 247.7680 249.3430 261.4770 N.4 0 LIG0 0.3876 2 H32 248.1060 248.4160 261.6880 H 0 LIG0 -0.0839 3 H33 248.5420 249.9290 261.2030 H 0 LIG0 -0.0839 4 C8 246.7960 249.2710 260.3770 C.3 0 LIG0 -0.0384 5 C9 245.4290 249.7490 260.8720 C.3 0 LIG0 -0.0189 6 C7 246.6870 247.8460 259.8960 C.ar 0 LIG0 -0.0390 7 C6 247.4780 246.8640 260.4640 C.ar 0 LIG0 -0.0061 8 C5 247.3770 245.5550 260.0300 C.ar 0 LIG0 0.0027 9 C4 246.4940 245.2280 259.0180 C.ar 0 LIG0 0.0369 10 C3 245.7030 246.2130 258.4440 C.ar 0 LIG0 0.1383 11 C21 245.8030 247.5250 258.8860 C.ar 0 LIG0 0.0306 12 O2 244.8340 245.8940 257.4500 O.3 0 LIG0 -0.4714 13 C1 245.3950 245.4490 256.2130 C.3 0 LIG0 0.2525 14 C11 247.1200 249.9120 262.6670 C.3 0 LIG0 -0.0808 15 C12 248.1170 250.7990 263.4140 C.3 0 LIG0 -0.0186 16 C13 248.7180 250.0170 264.5840 C.3 0 LIG0 0.0250 17 C14 250.2150 249.9450 264.4240 C.ar 0 LIG0 -0.0117 18 C15 250.8260 248.7320 264.1700 C.ar 0 LIG0 -0.0034 19 C16 252.1990 248.6660 264.0230 C.ar 0 LIG0 -0.0003 20 C17 252.9620 249.8130 264.1320 C.ar 0 LIG0 0.0008 21 C18 252.3510 251.0280 264.3880 C.ar 0 LIG0 0.0111 22 C19 250.9780 251.0950 264.5270 C.ar 0 LIG0 0.0537 23 Cl20 250.2110 252.6210 264.8390 Cl 0 LIG0 -0.0826 @BOND 1 13 12 1 2 12 10 1 3 10 11 ar 4 10 9 ar 5 11 6 ar 6 9 8 ar 7 6 4 1 8 6 7 ar 9 8 7 ar 10 4 5 1 11 4 1 1 12 3 1 1 13 1 2 1 14 1 14 1 15 14 15 1 16 15 16 1 17 19 20 ar 18 19 18 ar 19 20 21 ar 20 18 17 ar 21 21 22 ar 22 17 22 ar 23 17 16 1 24 22 23 1 @MOLECULE LEDOCK_2692 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C1 247.9970 249.1480 262.0420 C.2 0 LIG0 -0.0105 2 C8 247.0960 249.9110 262.6420 C.2 0 LIG0 -0.0636 3 C9 245.6220 249.7670 262.3280 C.3 0 LIG0 0.0200 4 C10 244.8570 249.6090 263.6450 C.3 0 LIG0 0.0042 5 C11 245.1900 250.7810 264.5680 C.3 0 LIG0 -0.0014 6 C12 246.6760 250.7500 264.9290 C.3 0 LIG0 -0.0169 7 C13 247.5120 250.9490 263.6610 C.3 0 LIG0 -0.0387 8 C2 247.5960 248.2720 260.9200 C.ar 0 LIG0 -0.0007 9 C3 247.0090 248.8200 259.7790 C.ar 0 LIG0 -0.0000 10 C4 246.6360 247.9980 258.7350 C.ar 0 LIG0 -0.0000 11 C5 246.8430 246.6330 258.8200 C.ar 0 LIG0 -0.0000 12 C6 247.4250 246.0830 259.9470 C.ar 0 LIG0 -0.0000 13 C7 247.8070 246.8950 260.9950 C.ar 0 LIG0 -0.0000 14 N14 248.9370 250.7840 263.9770 N.4 0 LIG0 0.3904 15 C15 249.5320 251.9640 264.6340 C.3 0 LIG0 -0.0790 16 C16 250.3410 250.9990 265.5110 C.3 0 LIG0 -0.0456 17 C17 249.1790 250.0360 265.2250 C.3 0 LIG0 -0.0790 18 H33 249.4770 250.4460 263.1960 H 0 LIG0 -0.0792 @BOND 1 10 11 ar 2 10 9 ar 3 11 12 ar 4 9 8 ar 5 12 13 ar 6 8 13 ar 7 8 1 1 8 1 2 2 9 3 2 1 10 3 4 1 11 2 7 1 12 18 14 1 13 4 5 1 14 7 14 1 15 7 6 1 16 14 15 1 17 14 17 1 18 5 6 1 19 15 16 1 20 17 16 1 @MOLECULE LEDOCK_774 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C8 246.9270 248.8890 260.6500 C.2 0 LIG0 0.3424 2 O9 247.2670 249.8470 259.9830 O.2 0 LIG0 -0.2448 3 C7 246.6250 247.6060 259.9960 C.ar 0 LIG0 0.0885 4 C2 245.4790 247.4730 259.1950 C.ar 0 LIG0 0.0478 5 C3 245.2090 246.2580 258.5790 C.ar 0 LIG0 0.0143 6 C4 246.0560 245.1850 258.7640 C.ar 0 LIG0 0.0013 7 C5 247.1840 245.3110 259.5570 C.ar 0 LIG0 0.0003 8 C6 247.4740 246.5100 260.1720 C.ar 0 LIG0 0.0077 9 N1 244.6250 248.5520 259.0150 N.pl3 0 LIG0 -0.3568 10 H19 243.7980 248.6050 259.5210 H 0 LIG0 0.1424 11 H20 244.8530 249.2520 258.3830 H 0 LIG0 0.1424 12 O10 246.8250 249.0050 261.9900 O.3 0 LIG0 -0.4455 13 C11 247.8390 249.7970 262.6630 C.3 0 LIG0 0.2066 14 C12 247.2320 250.4520 263.9040 C.3 0 LIG0 0.0262 15 C13 248.3430 251.1080 264.7290 C.3 0 LIG0 -0.0582 16 C14 248.9110 250.0910 265.7210 C.3 0 LIG0 -0.0213 17 C15 250.0210 250.7510 266.5420 C.3 0 LIG0 -0.0043 18 C16 251.0920 251.2930 265.5920 C.3 0 LIG0 -0.0234 19 C17 250.4440 252.2660 264.6040 C.3 0 LIG0 -0.0816 20 N18 249.4100 251.5680 263.8300 N.4 0 LIG0 0.3852 21 H38 249.8200 250.7730 263.3620 H 0 LIG0 -0.0844 22 H39 249.0230 252.1970 263.1440 H 0 LIG0 -0.0844 @BOND 1 11 9 1 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 9 4 1 6 9 10 1 7 4 3 ar 8 7 8 ar 9 2 1 2 10 3 8 ar 11 3 1 1 12 1 12 1 13 12 13 1 14 13 14 1 15 22 20 1 16 21 20 1 17 20 19 1 18 20 15 1 19 14 15 1 20 19 18 1 21 15 16 1 22 18 17 1 23 16 17 1 @MOLECULE LEDOCK_4092 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 C3 246.8640 248.8750 260.9910 C.ar 0 LIG0 0.0983 2 N4 245.6980 249.1540 261.4950 N.ar 0 LIG0 -0.2332 3 C5 245.8570 249.8160 262.6690 C.ar 0 LIG0 0.0982 4 C6 244.9630 250.3410 263.6060 C.ar 0 LIG0 0.0206 5 C7 245.4390 250.9770 264.7330 C.ar 0 LIG0 0.0018 6 C8 246.7980 251.1060 264.9530 C.ar 0 LIG0 0.0060 7 C9 247.7100 250.5930 264.0320 C.ar 0 LIG0 0.0702 8 C13 247.2390 249.9440 262.8840 C.ar 0 LIG0 0.0796 9 N14 247.8490 249.3350 261.8100 N.ar 0 LIG0 -0.3423 10 H27 248.8050 249.2490 261.6640 H 0 LIG0 0.1670 11 C2 247.0920 248.1450 259.6930 C.3 0 LIG0 0.0063 12 C1 247.9820 248.9830 258.7740 C.3 0 LIG0 -0.0141 13 C15 247.7570 246.7780 259.9680 C.3 0 LIG0 -0.0147 14 C16 247.0660 245.8420 258.9410 C.3 0 LIG0 -0.0250 15 C17 245.6270 246.4140 258.9120 C.3 0 LIG0 -0.0810 16 N18 245.8010 247.8770 259.0330 N.4 0 LIG0 0.3906 17 H34 245.7940 248.2970 258.1160 H 0 LIG0 -0.0837 18 H35 245.0500 248.2630 259.5880 H 0 LIG0 -0.0837 19 C10 249.1600 250.7300 264.2670 C.2 0 LIG0 0.2442 20 N11 249.8130 251.8230 263.8260 N.am 0 LIG0 -0.3253 21 H25 249.3290 252.5200 263.3540 H 0 LIG0 0.1453 22 H26 250.7660 251.9140 263.9790 H 0 LIG0 0.1453 23 O12 249.7670 249.8570 264.8570 O.2 0 LIG0 -0.2703 @BOND 1 17 16 1 2 12 11 1 3 15 14 1 4 15 16 1 5 14 13 1 6 16 18 1 7 16 11 1 8 11 13 1 9 11 1 1 10 1 2 ar 11 1 9 ar 12 2 3 ar 13 10 9 1 14 9 8 ar 15 3 8 ar 16 3 4 ar 17 8 7 ar 18 21 20 1 19 4 5 ar 20 20 22 1 21 20 19 am 22 7 19 1 23 7 6 ar 24 19 23 2 25 5 6 ar @MOLECULE LEDOCK_701 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C9 247.0580 247.6040 259.7250 C.3 0 LIG0 0.1213 2 C10 247.5870 248.5140 258.6140 C.3 0 LIG0 0.0164 3 C8 246.7080 246.2580 259.1460 C.ar 0 LIG0 -0.0120 4 C7 246.1390 246.1730 257.8890 C.ar 0 LIG0 -0.0041 5 C6 245.8190 244.9390 257.3580 C.ar 0 LIG0 -0.0046 6 C5 246.0660 243.7880 258.0830 C.ar 0 LIG0 -0.0222 7 C22 246.6360 243.8720 259.3400 C.ar 0 LIG0 -0.0046 8 C21 246.9600 245.1070 259.8690 C.ar 0 LIG0 -0.0041 9 C4 245.7170 242.4420 257.5030 C.3 0 LIG0 0.0263 10 C2 244.2180 242.3890 257.2010 C.3 0 LIG0 0.0044 11 C1 244.0020 242.3910 255.6860 C.3 0 LIG0 0.0003 12 C3 243.6220 241.1130 257.8000 C.3 0 LIG0 0.0003 13 C11 245.8280 248.2220 260.3390 C.2 0 LIG0 0.3209 14 O12 244.7420 248.0170 259.8530 O.2 0 LIG0 -0.2497 15 O13 245.9410 249.0020 261.4260 O.3 0 LIG0 -0.4416 16 C14 247.0900 249.8870 261.4860 C.3 0 LIG0 0.2539 17 C15 247.5690 249.9920 262.9120 C.ar 0 LIG0 0.1028 18 C16 246.7260 250.5010 263.8800 C.ar 0 LIG0 0.0185 19 C17 247.1760 250.5860 265.1900 C.ar 0 LIG0 0.0029 20 C18 248.4650 250.1660 265.4730 C.ar 0 LIG0 0.0207 21 C19 249.2520 249.6690 264.4510 C.ar 0 LIG0 0.0986 22 N20 248.7900 249.5960 263.2190 N.ar 0 LIG0 -0.2445 @BOND 1 11 10 1 2 10 9 1 3 10 12 1 4 5 4 ar 5 5 6 ar 6 9 6 1 7 4 3 ar 8 6 7 ar 9 2 1 1 10 3 1 1 11 3 8 ar 12 7 8 ar 13 1 13 1 14 14 13 2 15 13 15 1 16 15 16 1 17 16 17 1 18 17 22 ar 19 17 18 ar 20 22 21 ar 21 18 19 ar 22 21 20 ar 23 19 20 ar @MOLECULE LEDOCK_1685 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C8 246.1390 249.6270 261.8310 C.ar 0 LIG0 0.0349 2 C9 244.9990 249.8920 262.6060 C.ar 0 LIG0 0.0060 3 C10 245.1160 250.1760 263.9340 C.ar 0 LIG0 0.0376 4 C11 246.3680 250.2100 264.5430 C.ar 0 LIG0 0.1453 5 O12 246.7520 250.4610 265.8130 O.2 0 LIG0 -0.4535 6 C13 248.0940 250.3830 265.9510 C.ar 0 LIG0 0.1453 7 C14 248.9330 250.5590 267.0470 C.ar 0 LIG0 0.0375 8 C15 250.2970 250.4160 266.9020 C.ar 0 LIG0 0.0031 9 C16 250.8470 250.0980 265.6710 C.ar 0 LIG0 0.0002 10 C17 250.0320 249.9200 264.5730 C.ar 0 LIG0 0.0031 11 C18 248.6540 250.0620 264.7070 C.ar 0 LIG0 0.0375 12 C19 247.5160 249.9470 263.7760 C.ar 0 LIG0 0.0376 13 C20 247.4030 249.6560 262.4250 C.ar 0 LIG0 0.0060 14 C6 246.0030 249.3200 260.4000 C.2 0 LIG0 0.1736 15 O7 244.9210 249.4160 259.8600 O.2 0 LIG0 -0.2913 16 C5 247.2060 248.8860 259.6030 C.3 0 LIG0 0.0809 17 C4 247.1300 247.3820 259.3420 C.3 0 LIG0 0.1222 18 C2 247.6500 246.6360 260.5440 C.2 0 LIG0 0.3653 19 O1 247.1580 245.5640 260.8560 O.co2 0 LIG0 -0.2456 20 O3 248.5630 247.1030 261.2030 O.co2 0 LIG0 -0.2456 @BOND 1 17 16 1 2 17 18 1 3 16 14 1 4 15 14 2 5 14 1 1 6 18 19 ar 7 18 20 ar 8 1 13 ar 9 1 2 ar 10 13 12 ar 11 2 3 ar 12 12 4 ar 13 12 11 ar 14 3 4 ar 15 4 5 ar 16 10 11 ar 17 10 9 ar 18 11 6 ar 19 9 8 ar 20 5 6 ar 21 6 7 ar 22 8 7 ar @MOLECULE LEDOCK_1227 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C9 246.0710 249.9230 262.9660 C.ar 0 LIG0 0.0890 2 C10 244.7250 249.6070 263.1640 C.ar 0 LIG0 0.0077 3 C11 244.0160 250.2210 264.1740 C.ar 0 LIG0 0.0003 4 C12 244.6320 251.1510 264.9970 C.ar 0 LIG0 0.0013 5 C13 245.9610 251.4740 264.8140 C.ar 0 LIG0 0.0148 6 C14 246.6920 250.8660 263.8010 C.ar 0 LIG0 0.0546 7 N15 248.0310 251.1900 263.6160 N.pl3 0 LIG0 -0.3124 8 H39 248.3080 251.6590 262.8130 H 0 LIG0 0.1522 9 C16 248.9750 250.8440 264.5850 C.ar 0 LIG0 0.0483 10 C17 248.8630 251.3490 265.8760 C.ar 0 LIG0 0.0146 11 C18 249.7950 250.9990 266.8340 C.ar 0 LIG0 0.0012 12 C19 250.8420 250.1580 266.5080 C.ar 0 LIG0 0.0039 13 C20 250.9580 249.6580 265.2240 C.ar 0 LIG0 0.0726 14 C25 250.0280 249.9990 264.2610 C.ar 0 LIG0 0.0185 15 C21 252.1020 248.7400 264.8730 C.3 0 LIG0 0.4186 16 F22 252.2910 248.7410 263.4870 F 0 LIG0 -0.1659 17 F23 253.2680 249.1880 265.5020 F 0 LIG0 -0.1659 18 F24 251.8080 247.4430 265.3040 F 0 LIG0 -0.1659 19 C7 246.8340 249.2700 261.8890 C.2 0 LIG0 0.3424 20 O8 247.7610 248.5320 262.1600 O.2 0 LIG0 -0.2448 21 O6 246.5070 249.4940 260.5990 O.3 0 LIG0 -0.4454 22 C5 247.5750 249.3920 259.6210 C.3 0 LIG0 0.2088 23 C4 247.3460 248.1800 258.7540 C.3 0 LIG0 0.0475 24 C2 246.7210 247.1370 259.2390 C.3 0 LIG0 0.0037 25 C1 245.2200 247.0410 259.1300 C.3 0 LIG0 0.0001 26 C3 247.5000 246.0330 259.9060 C.3 0 LIG0 0.0001 @BOND 1 23 24 1 2 23 22 1 3 25 24 1 4 24 26 1 5 22 21 1 6 21 19 1 7 19 20 2 8 19 1 1 9 8 7 1 10 1 2 ar 11 1 6 ar 12 2 3 ar 13 16 15 1 14 7 6 1 15 7 9 1 16 6 5 ar 17 3 4 ar 18 14 9 ar 19 14 13 ar 20 9 10 ar 21 5 4 ar 22 15 13 1 23 15 18 1 24 15 17 1 25 13 12 ar 26 10 11 ar 27 12 11 ar @MOLECULE LEDOCK_293 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C4 247.0390 249.5710 262.3420 C.ar 0 LIG0 0.1393 2 C5 245.7110 249.9720 262.4040 C.ar 0 LIG0 0.0369 3 C6 244.8640 249.7460 261.3330 C.ar 0 LIG0 0.0032 4 C7 245.3350 249.1220 260.1960 C.ar 0 LIG0 0.0034 5 C8 246.6700 248.7170 260.1250 C.ar 0 LIG0 0.0420 6 C17 247.5220 248.9450 261.2050 C.ar 0 LIG0 0.0401 7 C9 247.1780 248.0500 258.9080 C.2 0 LIG0 0.1956 8 O10 247.9300 248.6410 258.1580 O.2 0 LIG0 -0.2866 9 C11 246.7710 246.6630 258.6020 C.ar 0 LIG0 0.0390 10 C12 247.1760 245.6140 259.4300 C.ar 0 LIG0 0.0032 11 C13 246.7930 244.3210 259.1390 C.ar 0 LIG0 0.0001 12 C14 246.0090 244.0620 258.0280 C.ar 0 LIG0 0.0000 13 C15 245.6030 245.0970 257.2030 C.ar 0 LIG0 0.0001 14 C16 245.9740 246.3940 257.4860 C.ar 0 LIG0 0.0032 15 O3 247.8650 249.7950 263.3980 O.3 0 LIG0 -0.4677 16 C2 247.5360 250.8860 264.2590 C.3 0 LIG0 0.2677 17 C1 248.8200 251.4880 264.8340 C.3 0 LIG0 0.0598 18 C18 246.6660 250.3910 265.3870 C.2 0 LIG0 0.4040 19 O19 245.6340 250.9790 265.6660 O.co2 0 LIG0 -0.2416 20 O20 246.9930 249.4020 266.0200 O.co2 0 LIG0 -0.2416 @BOND 1 13 14 ar 2 13 12 ar 3 14 9 ar 4 12 11 ar 5 8 7 2 6 9 7 1 7 9 10 ar 8 7 5 1 9 11 10 ar 10 5 4 ar 11 5 6 ar 12 4 3 ar 13 6 1 ar 14 3 2 ar 15 1 2 ar 16 1 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 18 19 ar 21 18 20 ar @MOLECULE LEDOCK_4270 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O7 246.4600 247.5850 259.9370 O.3 0 LIG0 -0.4433 2 C5 247.4150 246.8480 259.3490 C.2 0 LIG0 0.3167 3 O6 248.5720 247.1900 259.4180 O.2 0 LIG0 -0.2501 4 C4 247.0430 245.5920 258.6020 C.3 0 LIG0 0.0991 5 C2 246.7530 244.3380 259.4310 C.3 0 LIG0 0.0106 6 C1 247.1690 242.9900 258.8400 C.3 0 LIG0 0.0006 7 C3 246.8630 244.4560 260.9520 C.3 0 LIG0 0.0006 8 C20 245.6060 245.0850 258.7450 C.3 0 LIG0 0.0136 9 C21 244.9730 244.4360 257.5400 C.3 0 LIG0 0.0334 10 C22 243.9450 245.0020 256.9540 C.3 0 LIG0 0.1587 11 Cl23 243.6960 246.7140 257.1010 Cl 0 LIG0 -0.0971 12 Cl24 242.8340 244.0390 256.0300 Cl 0 LIG0 -0.0971 13 C8 246.7370 248.9990 260.1170 C.3 0 LIG0 0.2396 14 C9 246.5220 249.3740 261.5610 C.ar 0 LIG0 0.0808 15 C10 247.5760 249.3150 262.4550 C.ar 0 LIG0 0.1714 16 F11 248.7980 248.9210 262.0340 F 0 LIG0 -0.2019 17 C12 247.3780 249.6590 263.7830 C.ar 0 LIG0 0.1968 18 F13 248.4080 249.6020 264.6560 F 0 LIG0 -0.1993 19 C14 246.1250 250.0620 264.2150 C.ar 0 LIG0 0.1991 20 F15 245.9320 250.3980 265.5090 F 0 LIG0 -0.1993 21 C16 245.0700 250.1200 263.3180 C.ar 0 LIG0 0.1968 22 F17 243.8480 250.5140 263.7390 F 0 LIG0 -0.1993 23 C18 245.2710 249.7810 261.9890 C.ar 0 LIG0 0.1714 24 F19 244.2440 249.8430 261.1150 F 0 LIG0 -0.2019 @BOND 1 12 10 1 2 10 11 1 3 10 9 1 4 9 8 1 5 4 8 1 6 4 2 1 7 4 5 1 8 8 5 1 9 6 5 1 10 2 3 2 11 2 1 1 12 5 7 1 13 1 13 1 14 13 14 1 15 24 23 1 16 14 23 ar 17 14 15 ar 18 23 21 ar 19 16 15 1 20 15 17 ar 21 21 22 1 22 21 19 ar 23 17 19 ar 24 17 18 1 25 19 20 1 @MOLECULE LEDOCK_2158 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 F1 244.1710 248.9330 259.0680 F 0 LIG0 -0.2045 2 C2 245.2410 248.1260 259.2370 C.ar 0 LIG0 0.1372 3 C3 245.3870 246.9970 258.4520 C.ar 0 LIG0 0.0293 4 C4 246.4830 246.1710 258.6260 C.ar 0 LIG0 0.0020 5 C5 247.4320 246.4740 259.5850 C.ar 0 LIG0 -0.0030 6 C6 247.2880 247.6020 260.3690 C.ar 0 LIG0 -0.0052 7 C7 246.1910 248.4300 260.1970 C.ar 0 LIG0 0.0201 8 C8 246.2980 249.5700 261.1830 C.3 0 LIG0 0.1171 9 N9 247.2730 249.1260 262.2050 N.3 0 LIG0 -0.2098 10 C16 248.1440 248.1760 261.4750 C.3 0 LIG0 0.1150 11 N10 247.9940 250.1810 262.6860 N.3 0 LIG0 -0.2092 12 H22 248.0280 251.0130 262.1880 H 0 LIG0 0.1449 13 C11 248.6680 250.0660 263.8710 C.3 0 LIG0 0.2210 14 N12 248.0510 250.0150 265.0410 N.pl3 0 LIG0 -0.3031 15 C13 249.0530 249.8920 266.1120 C.2 0 LIG0 0.0759 16 H23 247.0910 250.0540 265.1720 H 0 LIG0 0.1496 17 C14 250.3940 249.8770 265.3490 C.2 0 LIG0 0.0759 18 N15 249.9870 249.9960 263.9410 N.pl3 0 LIG0 -0.3031 19 H28 250.5910 250.0180 263.1800 H 0 LIG0 0.1496 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 1 2 1 5 2 7 ar 6 5 6 ar 7 7 6 ar 8 7 8 1 9 6 10 1 10 8 9 1 11 10 9 1 12 12 11 1 13 9 11 1 14 11 13 1 15 19 18 1 16 13 18 1 17 13 14 1 18 18 17 1 19 14 16 1 20 14 15 1 21 17 15 2 @MOLECULE LEDOCK_3203 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 C7 245.0460 248.8060 260.7630 C.3 0 LIG0 0.0469 2 C8 246.0920 247.8280 260.3100 C.ar 0 LIG0 -0.0050 3 C9 245.7310 246.8010 259.4550 C.ar 0 LIG0 -0.0027 4 C10 246.6780 245.8940 259.0150 C.ar 0 LIG0 -0.0002 5 C11 247.9910 246.0040 259.4330 C.ar 0 LIG0 0.0013 6 C12 248.3610 247.0270 260.2830 C.ar 0 LIG0 0.0143 7 C13 247.4100 247.9390 260.7270 C.ar 0 LIG0 0.0446 8 N14 247.7900 248.9600 261.5990 N.pl3 0 LIG0 -0.3130 9 C15 246.8200 249.6290 262.3490 C.ar 0 LIG0 0.0446 10 C16 247.2000 250.3560 263.4710 C.ar 0 LIG0 0.0152 11 C17 246.2490 251.0160 264.2220 C.ar 0 LIG0 0.0126 12 C18 244.9170 250.9550 263.8550 C.ar 0 LIG0 0.0575 13 Cl19 243.7190 251.7840 264.7990 Cl 0 LIG0 -0.0823 14 C20 244.5360 250.2360 262.7370 C.ar 0 LIG0 0.0087 15 C21 245.4840 249.5720 261.9780 C.ar 0 LIG0 -0.0041 16 H40 248.7250 249.2050 261.6850 H 0 LIG0 0.1522 17 C6 244.7630 249.7930 259.6270 C.3 0 LIG0 0.0067 18 C5 243.2730 249.7530 259.2760 C.3 0 LIG0 -0.0221 19 C4 242.6130 251.0660 259.7010 C.3 0 LIG0 -0.0775 20 N2 241.1560 250.8870 259.7490 N.4 0 LIG0 0.3841 21 C1 240.5200 252.1540 260.1330 C.3 0 LIG0 -0.1008 22 C3 240.6680 250.4740 258.4280 C.3 0 LIG0 -0.1008 23 H25 240.9270 250.1770 260.4290 H 0 LIG0 -0.0799 @BOND 1 22 20 1 2 4 5 ar 3 4 3 ar 4 18 17 1 5 18 19 1 6 5 6 ar 7 3 2 ar 8 17 1 1 9 19 20 1 10 20 21 1 11 20 23 1 12 6 7 ar 13 2 7 ar 14 2 1 1 15 7 8 1 16 1 15 1 17 8 16 1 18 8 9 1 19 15 9 ar 20 15 14 ar 21 9 10 ar 22 14 12 ar 23 10 11 ar 24 12 11 ar 25 12 13 1 @MOLECULE LEDOCK_3647 26 29 0 0 0 SMALL GASTEIGER @ATOM 1 C2 243.8200 249.8290 259.9540 C.cat 0 LIG0 0.3712 2 N3 244.2250 250.1130 261.1810 N.2 0 LIG0 -0.0559 3 C4 245.4410 249.7660 261.5880 C.ar 0 LIG0 0.2416 4 C5 246.2950 249.0920 260.6990 C.ar 0 LIG0 0.1612 5 N6 247.4560 248.8590 261.3600 N.ar 0 LIG0 -0.2205 6 C7 247.3700 249.3310 262.5680 C.ar 0 LIG0 0.1805 7 N8 246.1460 249.9050 262.7570 N.ar 0 LIG0 -0.2829 8 C16 245.8220 248.8110 259.4060 C.3 0 LIG0 0.2354 9 N21 244.5920 249.1940 259.0810 N.pl3 0 LIG0 -0.2096 10 H40 244.2530 249.0070 258.1920 H 0 LIG0 0.2468 11 C9 245.6700 250.5480 263.9840 C.3 0 LIG0 0.0897 12 C10 245.7880 249.6000 265.1550 C.3 0 LIG0 0.0228 13 C11 246.8250 249.8910 265.8930 C.3 0 LIG0 0.0045 14 C12 247.5730 251.0810 265.3370 C.3 0 LIG0 0.0313 15 C15 246.5810 251.7430 264.3540 C.3 0 LIG0 0.0252 16 C13 248.8310 250.6220 264.5970 C.3 0 LIG0 0.1371 17 O14 249.6080 251.7630 264.2270 O.3 0 LIG0 -0.3820 18 H31 249.3960 252.1160 263.3520 H 0 LIG0 0.2104 19 N1 242.5450 250.2070 259.5660 N.pl3 0 LIG0 -0.2513 20 H22 241.8430 250.2990 260.2280 H 0 LIG0 0.2412 21 H23 242.3530 250.3780 258.6290 H 0 LIG0 0.2412 22 N17 246.6210 248.1490 258.4900 N.3 0 LIG0 -0.2657 23 H34 246.9950 248.6300 257.7370 H 0 LIG0 0.1264 24 C18 246.9010 246.7200 258.6600 C.3 0 LIG0 0.0569 25 C19 247.9900 246.3280 259.6600 C.3 0 LIG0 0.0172 26 C20 246.5180 246.0800 259.9950 C.3 0 LIG0 0.0172 @BOND 1 23 22 1 2 10 9 1 3 22 24 1 4 22 8 1 5 21 19 1 6 24 25 1 7 24 26 1 8 9 8 1 9 9 1 1 10 8 4 1 11 19 1 1 12 19 20 1 13 25 26 1 14 1 2 2 15 4 5 ar 16 4 3 ar 17 2 3 1 18 5 6 ar 19 3 7 ar 20 6 7 ar 21 7 11 1 22 18 17 1 23 11 15 1 24 11 12 1 25 17 16 1 26 15 14 1 27 16 14 1 28 12 13 1 29 14 13 1 @MOLECULE LEDOCK_1488 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C6 247.4400 248.8370 261.2600 C.ar 0 LIG0 0.2063 2 N7 246.4150 249.5380 261.6510 N.ar 0 LIG0 -0.2121 3 C8 246.6730 250.0440 262.8750 C.ar 0 LIG0 0.1185 4 C15 247.9360 249.6180 263.2320 C.ar 0 LIG0 0.1643 5 O22 248.3890 248.8630 262.2080 O.2 0 LIG0 -0.4384 6 C9 245.7710 250.8980 263.6830 C.ar 0 LIG0 0.0208 7 C10 246.2430 252.0890 264.2340 C.ar 0 LIG0 0.0016 8 C11 245.3990 252.8810 264.9850 C.ar 0 LIG0 0.0000 9 C12 244.0850 252.4960 265.1920 C.ar 0 LIG0 0.0000 10 C13 243.6140 251.3120 264.6540 C.ar 0 LIG0 0.0000 11 C14 244.4470 250.5140 263.8970 C.ar 0 LIG0 0.0016 12 C16 248.6500 249.9250 264.4860 C.ar 0 LIG0 0.0361 13 C17 247.9410 250.0580 265.6820 C.ar 0 LIG0 0.0031 14 C18 248.6150 250.3450 266.8520 C.ar 0 LIG0 0.0001 15 C19 249.9890 250.5010 266.8410 C.ar 0 LIG0 0.0000 16 C20 250.6980 250.3710 265.6590 C.ar 0 LIG0 0.0001 17 C21 250.0380 250.0800 264.4840 C.ar 0 LIG0 0.0031 18 C5 247.5450 248.1090 259.9450 C.3 0 LIG0 0.0971 19 C4 248.1810 246.7360 260.1730 C.3 0 LIG0 0.1237 20 C2 247.0990 245.7090 260.3860 C.2 0 LIG0 0.3654 21 O1 247.3940 244.5330 260.5170 O.co2 0 LIG0 -0.2456 22 O3 245.9310 246.0550 260.4270 O.co2 0 LIG0 -0.2456 @BOND 1 18 19 1 2 18 1 1 3 19 20 1 4 20 22 ar 5 20 21 ar 6 1 2 ar 7 1 5 ar 8 2 3 ar 9 5 4 ar 10 3 4 ar 11 3 6 1 12 4 12 1 13 6 11 ar 14 6 7 ar 15 11 10 ar 16 7 8 ar 17 17 12 ar 18 17 16 ar 19 12 13 ar 20 10 9 ar 21 8 9 ar 22 16 15 ar 23 13 14 ar 24 15 14 ar