11556427 -OEChem-05042405293D 69 72 0 1 0 0 0 0 0999 V2000 6.7007 2.2662 -0.8998 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 2.3236 -2.3718 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 0.8961 -2.5881 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0122 -3.3088 2.1106 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6734 -3.2430 0.7177 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6198 -1.8747 2.4070 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0276 -4.0393 -1.4601 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 5.9902 0.0433 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 5.3678 2.0885 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 5.1736 0.5975 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 -1.8264 -0.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 -2.6243 0.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 -0.5266 -2.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -0.4337 0.9352 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 0.2960 0.8741 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5255 -0.5000 -0.2156 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6311 0.0925 1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 -0.4963 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 0.3019 2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -1.7102 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 1.2509 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 1.0629 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7141 -1.4396 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 0.4501 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 2.5379 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 -1.4365 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 0.4532 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 -0.2638 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 2.1619 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 3.6370 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8219 -0.4902 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7494 -0.7879 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 3.4490 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2188 -2.0625 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3992 -2.6206 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 -1.0143 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 1.4649 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 -2.4458 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5845 -2.8130 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 5.0132 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4808 -2.2888 -1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1431 -2.7846 2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6750 -1.7878 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 -1.3702 -3.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 1.3249 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.1390 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 0.3992 2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 -0.7134 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 0.8367 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -0.7116 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 0.8125 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -2.1766 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 1.1841 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 2.6926 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 2.0342 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 -0.4880 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 -0.1990 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 4.2924 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 -3.6255 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -2.9318 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9968 -1.8202 2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2497 -3.3933 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9915 -3.2829 2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5905 -0.7833 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5392 -2.2758 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8842 -1.6797 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 -2.2903 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 -1.5659 -3.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 -0.8254 -3.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 5 38 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 40 1 0 0 0 0 10 40 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 20 2 0 0 0 0 13 36 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 53 1 0 0 0 0 25 30 2 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 38 1 0 0 0 0 27 31 1 0 0 0 0 27 37 1 0 0 0 0 28 32 2 0 0 0 0 28 36 1 0 0 0 0 29 33 2 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 30 40 1 0 0 0 0 31 56 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 39 2 0 0 0 0 35 42 1 0 0 0 0 35 43 1 0 0 0 0 35 59 1 0 0 0 0 36 41 2 0 0 0 0 39 41 1 0 0 0 0 41 60 1 0 0 0 0 42 61 1 0 0 0 0 42 62 1 0 0 0 0 42 63 1 0 0 0 0 43 64 1 0 0 0 0 43 65 1 0 0 0 0 43 66 1 0 0 0 0 44 67 1 0 0 0 0 44 68 1 0 0 0 0 44 69 1 0 0 0 0 M END > 11556427 > 1.2 > 1 29 42 19 30 45 17 34 61 20 37 49 33 39 57 63 25 40 62 64 21 47 51 59 58 14 67 41 46 23 9 43 6 53 31 27 60 2 24 15 52 48 66 32 7 13 26 38 18 65 28 55 10 36 8 50 5 12 11 56 4 44 35 54 3 16 22 > 47 1 -0.34 10 -0.34 11 -0.43 12 -0.57 13 -0.36 14 -0.66 15 0.3 16 0.42 17 0.44 18 -0.14 2 -0.34 20 0.78 21 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.14 29 -0.15 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 0.14 36 0.08 37 1.16 38 1.16 39 0.19 4 -0.34 40 1.16 41 -0.15 44 0.28 5 -0.34 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.34 60 0.15 7 -0.19 8 -0.34 9 -0.34 > 9.8 > 7 1 12 acceptor 1 13 acceptor 3 35 42 43 hydrophobe 5 11 14 15 16 20 rings 6 18 23 24 26 27 31 rings 6 21 22 25 29 30 33 rings 6 28 32 34 36 39 41 rings > 44 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00B0564B00000001 > 110.9642 > 35.523 > 12788726 201 18412267241664011141 13560911 43 18411138082357513272 14068700 675 18408886261005499461 14118638 360 18259991487641744470 14294032 229 18128273206874572313 14347332 77 18411694387542561051 14856354 85 18342454889358037327 14955137 171 18267305512183398697 15064981 113 17913198772568329420 15064981 194 18265342698643734269 15324884 4 17841957184026068609 15538507 32 18123757718677161524 15876981 60 18334579032060211517 16994733 274 15285621194015152909 21033648 29 14996285782190388076 21033650 10 18267608839552966870 21796203 349 18049473571355581835 23522609 53 18267611115685355369 24180151 214 17676491678449538537 25223398 141 18198891531517105392 3552219 110 18114192955895934909 469060 322 18271259278360695403 497634 4 17894347757147137247 6057620 51 18189624998300792548 6058803 2 18189616034508815130 6086070 43 16806428233776912082 6700243 42 17844834558220558644 9555976 147 18197492922909476536 9896288 288 18197498411962284179 > 810.17 17.61 6.17 2.25 17.56 10.38 -0.66 -13.9 -0.51 -5.92 1.98 1.33 -0.65 -4.13 > 1771.685 > 445.3 > 2 5 10 $$$$