22212495 -OEChem-05132015403D 75 78 0 1 0 0 0 0 0999 V2000 7.3954 1.3892 -0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -0.2766 0.4114 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0798 -1.4355 0.4490 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3608 -1.0256 0.9087 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1584 0.7035 -0.1321 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3071 -1.0179 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 0.2407 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1227 -0.5346 -0.2188 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5763 0.8036 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 -2.5648 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 -2.3808 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 1.2793 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 -2.0793 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 -1.6111 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 -0.1446 -0.5957 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7721 1.6944 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 -0.3123 0.7245 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3230 0.3226 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1272 0.8927 0.4094 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2051 2.0959 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 1.4215 -1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 -1.3365 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5177 -1.3638 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 0.7686 1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2538 -0.7607 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3734 -0.0216 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7858 1.2431 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2318 2.2047 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8277 1.8060 -2.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 -1.7752 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2337 -1.2550 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 -0.9773 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 1.6838 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 0.4155 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -3.5510 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -2.4848 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 -3.2030 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8926 -2.4028 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 2.1186 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 1.6788 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 -2.5379 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -2.8716 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 -2.4926 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 -1.2362 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6041 0.2949 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1767 2.6141 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 1.2462 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 0.1775 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8362 -0.3703 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 1.2375 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5958 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2698 0.4137 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 2.7086 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5898 2.7508 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 2.3545 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 0.8068 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 1.6864 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 -1.8597 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7273 -2.1065 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4699 -1.9393 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 -2.0276 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5580 -1.0582 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8682 1.1869 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 1.6189 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6667 0.3763 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9653 -1.5961 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5492 -0.1554 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7188 1.9972 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0907 -0.6128 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5518 3.0622 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2379 2.5741 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2699 1.7684 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8496 2.1015 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1815 2.6871 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4898 1.0852 -3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 68 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 30 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 2 0 0 0 0 26 69 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > 22212495 > 0.8 > 1 12 10 22 8 11 20 13 9 3 17 21 19 16 4 5 18 14 2 15 6 7 > 15 1 -0.68 12 0.14 13 0.14 19 0.28 25 0.14 26 -0.29 27 -0.28 28 0.14 29 0.14 3 0.14 5 0.14 6 -0.28 68 0.4 69 0.15 7 -0.28 > 6.2 > 9 1 1 acceptor 1 1 donor 1 24 hydrophobe 3 27 28 29 hydrophobe 4 17 22 25 26 hydrophobe 5 2 3 4 10 11 rings 6 2 3 6 7 9 12 rings 6 5 6 7 8 13 14 rings 6 5 8 15 16 19 20 rings > 29 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 0152EF8F00000001 > 87.0028 > 45.787 > 10554248 39 18343305864223233964 10763959 59 18040721371975920429 10835480 77 18341611555327992384 11719270 70 18273494559698881358 12236239 1 16988572289977186346 12516196 113 9655577409202748711 12838862 33 18059563725202352360 13533116 47 17846505812000671610 13690498 29 17773017856857627191 13782708 43 12319736951652133597 13878862 14 18059281150339792096 13914758 101 17967248689240148595 14294032 229 16371561462894709333 14931854 50 17988934370323874688 15131766 46 17462858897731180148 15142383 8 17894346679589990772 15183329 4 18272647918802468929 15196674 1 18200883984479314730 15238133 3 16805326599723083564 15510800 12 12031205357334960357 20511986 3 18343012333057376202 20715895 44 18409449193530839260 21033648 29 17967813859676025983 21150785 3 16056878048280594625 21267235 1 18201174208019668162 21279426 13 18342182171592230507 21859007 373 18114454583032361717 22121540 332 18189596273085185909 22122407 14 16805618000702239477 23559900 14 17988077919384782409 23576562 1 18267577091334082621 2838139 119 17822006523991026157 3004659 81 18410579496211911018 335352 9 18273223002312912230 34797466 226 13901914444715979040 3633792 109 18201441329104418665 4073 2 18191593150021900802 5104073 3 18341067266817718298 59755656 215 18410295796289192542 6086070 43 17417805209785211507 > 590.94 19.47 2.45 1.41 10.33 0.38 -0.33 -9.57 -4.98 0.24 -0.23 1.69 -0.56 2.27 > 1228.877 > 336.6 > 2 5 10 $$$$