119025633 -OEChem-09192616423D 55 56 0 1 0 0 0 0 0999 V2000 -2.1536 -4.9852 -0.3446 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2053 0.6238 0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3707 0.6476 2.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 2.0109 -1.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 0.2156 0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 0.4509 1.1133 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 0.2012 0.8972 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 -1.2149 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 0.1461 -0.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0368 -2.2218 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -1.8376 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 -0.9974 -2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 0.5065 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 -0.3599 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 1.1135 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 1.1569 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 -1.4419 1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 1.4867 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 1.9470 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9982 -2.3772 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9084 -3.4407 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 2.0474 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 3.0253 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1470 3.1197 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0902 3.6022 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 -4.3639 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 0.9393 1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 0.9542 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 -2.3536 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9912 -1.9202 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 -3.2064 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 -2.1355 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -2.7428 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 -1.1443 -2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5414 -0.5805 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 -1.9424 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 -0.3125 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3743 -0.4274 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 0.3112 2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 -0.8205 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5910 -0.9675 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 -2.0254 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5305 -1.8070 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 -2.8588 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3574 -4.0368 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7227 -2.9632 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7926 1.6767 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 3.4155 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 3.5857 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 4.4372 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 -3.8127 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7919 -5.1342 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7714 1.9060 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9965 0.1497 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0809 1.0028 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 13 2 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 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 M END > 119025633 > 1.2 > 1 30 37 48 3 64 4 85 29 62 22 54 18 13 50 17 33 61 81 40 73 6 80 24 74 78 70 26 71 45 23 56 7 42 57 38 28 44 77 19 84 10 69 79 2 58 63 14 75 25 9 47 67 35 76 34 32 20 8 72 16 46 59 5 21 68 36 52 53 49 43 65 31 51 27 66 11 12 83 60 55 41 82 39 15 > 24 1 -0.34 13 0.66 14 0.26 15 0.2 16 0.72 18 -0.15 2 -0.43 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.34 27 0.28 3 -0.57 38 0.37 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 0.31 7 -0.71 9 0.36 > 11 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 4 8 10 11 12 hydrophobe 5 6 7 15 18 19 rings 6 18 19 22 23 24 25 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 07182FE100000001 > 50.9041 > 35.612 > 11014199 57 17979366574753139391 11552529 35 18272663371419625409 11720765 8 17692797608690168759 12236239 1 15864932923744927388 12422481 6 18048915985768476747 12553582 1 18042423471841967019 12616971 3 15575003832087590888 12788726 201 18115315603758024195 13004483 165 18191592050467600409 13083527 12 18120649399221087972 13583140 156 17917705829317266224 13931106 250 18409727370494880031 14674994 50 17630876300421466143 14844126 61 18333724741389396225 20645477 70 17702658827315321580 21033648 29 18197774410376274664 21133410 52 16974480142177107958 21344244 181 18341603760647652639 23559900 14 18044948870300398620 3027735 51 18270959051826159407 3298306 158 17759247293372404023 5080951 261 17896856855318392068 5924683 9 18335131016355204481 613672 6 18119248617218401115 653340 110 18411693318386263658 9709674 26 18408887299960596444 > 515.82 11.3 5.17 1.79 12.51 5.56 -0.24 0.2 -2.2 -9.22 2.43 1.15 -0.06 2.26 > 1066.387 > 298 > 2 5 10 $$$$