442908 -OEChem-04242419213D 58 59 0 1 0 0 0 0 0999 V2000 4.1088 2.5144 -0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 -1.1393 -3.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1139 -0.4188 1.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 2.8427 -0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 -1.8051 0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5649 0.8538 0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -0.6175 0.1792 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3298 -1.4048 -0.9328 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9347 0.4563 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 -1.5924 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 -0.5115 -1.7840 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5606 1.4102 0.5507 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9992 0.0642 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 -2.1900 -1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 1.9052 1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 1.3191 1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 -0.1465 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -2.6742 1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 -1.1508 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 1.1937 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -3.9739 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 2.1750 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 1.5298 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0303 -0.8147 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3707 0.5256 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 3.8060 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -3.1483 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5880 0.9918 2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -2.1767 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 1.0863 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -0.0207 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -1.0650 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -1.9877 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 0.4177 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 0.9115 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 -2.8753 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 -2.8297 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 -1.5352 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 2.7973 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 1.7256 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 -2.4035 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 -1.0343 -3.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5049 -2.1755 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5461 1.9332 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 -4.3245 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -4.7154 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0546 1.7797 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 1.4665 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7779 3.0894 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 4.7950 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 3.7297 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 3.7563 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -3.8028 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 -3.3876 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 -3.3645 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 0.0492 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9106 1.7896 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6054 1.2549 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 11 1 0 0 0 0 2 42 1 0 0 0 0 3 13 2 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 442908 > 1 > 1 5 12 11 4 9 13 14 10 8 2 6 7 3 > 33 1 -0.56 10 0.14 11 0.42 12 0.42 13 0.49 15 -0.29 16 -0.14 17 -0.14 18 -0.29 19 -0.15 2 -0.68 20 -0.15 21 -0.3 22 0.28 23 0.08 24 0.08 25 0.08 26 0.28 27 0.28 28 0.28 3 -0.57 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.36 7 0.06 > 9.6 > 11 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 17 19 20 23 24 25 rings 6 7 9 12 13 15 16 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0006C21C00000001 > 125.3865 > 55.833 > 10165383 225 17917720135684692868 10366900 7 18341321305759008425 10759866 29 18410291363798670584 10863032 1 18335976480783290900 11640471 11 13757776085038495939 12403260 363 17981022151817739805 12422481 6 17908949199266503178 12633257 1 18200873946961266259 12788726 201 16814915681822709630 128993 33 17702647999111904960 13583140 156 18268968977943073603 14223421 5 18412259532419410375 14289901 80 18260822691987351681 14341114 328 18334575797327227832 14787075 74 17680984411677605030 15163728 17 17969246537013916484 17809404 112 15213284323285460003 17974551 9 17681837297988761513 20600515 1 17256824295228736886 21756936 100 18193829573878890160 23419403 2 17764921013990396094 23559900 14 18189879972611978634 23566358 27 18261390005854619826 238 59 17485611958863717781 2637199 183 17703515484032756908 3380486 77 17474666148841443002 3797600 57 18130222791039927138 392239 28 18046348805609713211 6287921 2 18041000618133402142 6442390 28 18191021412211619466 7097593 13 18119514449702342162 > 541.01 8.2 4.05 1.96 1.85 0.68 -0.37 -3.27 1.66 -0.91 0.53 -0.45 0.55 -0.52 > 1133.46 > 304.8 > 2 5 10 $$$$