139597940 -OEChem-09182613343D 50 52 0 0 0 0 0 0 0999 V2000 -4.8220 -0.6899 -0.8679 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1312 2.5566 0.6331 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 -2.9196 2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4077 -1.2615 0.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8226 0.2143 -1.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3262 -1.8133 -1.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8959 -1.9275 0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -1.2126 -0.7146 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 0.2086 -0.6937 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 -1.2708 1.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -0.4974 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 -0.3327 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -1.5291 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 0.6396 -2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 -0.2183 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 1.8179 -1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0576 0.4349 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 -2.0045 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 1.7934 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 -0.3290 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 -2.9857 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 0.2655 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 2.6327 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 2.3879 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 1.6240 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 3.1879 1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 3.3189 2.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5598 -2.0904 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 0.1365 -2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1368 1.0318 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 1.4502 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1387 2.4716 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 -1.5197 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 -1.3876 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 -3.9237 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 -2.7483 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -3.0599 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 2.9791 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 2.0575 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 3.5139 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 3.4462 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 2.1072 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 4.1803 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 2.6030 2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 2.3335 2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 3.8998 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 3.8088 3.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7873 -2.3727 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3715 -2.9964 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4136 -1.5486 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 18 2 0 0 0 0 4 28 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 139597940 > 0.8 > 1 54 52 20 38 61 6 48 63 45 3 5 53 17 40 41 66 15 13 56 32 47 16 59 30 19 65 70 33 11 10 37 55 68 35 7 34 62 9 67 31 39 28 64 51 27 26 44 57 2 24 71 58 60 12 42 29 18 25 50 14 22 4 49 36 69 46 8 23 21 43 > 29 1 1.49 10 -0.49 11 0.12 12 0.11 13 -0.24 14 0.18 15 0.42 17 0.09 18 0.71 19 0.08 2 -0.36 20 -0.15 21 0.26 22 -0.01 24 -0.15 25 -0.15 26 0.28 28 0.28 3 -0.57 33 0.37 34 0.15 4 -0.46 41 0.15 42 0.15 5 -0.65 6 -0.65 7 0.31 8 -0.71 9 -0.57 > 7 > 10 1 10 donor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 7 8 11 12 13 rings 6 17 19 20 22 24 25 rings 6 9 10 11 13 15 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > -1 > 0852187400000001 > 58.6853 > 50.88 > 10369192 42 15122353681503799906 10940486 97 17333660375460069726 11582403 64 15502933163841964852 12166972 35 18187920617880854258 12236239 1 18262235495741286975 12553582 1 18271796931109892559 12616971 3 18189344458993955793 12788726 201 18270967847317326659 13009979 54 17977936891724769298 13540713 4 18267843113351316509 13726171 33 18059030422596298505 13965767 371 16467283610286538888 14767858 380 18262808487190888877 14787075 74 18338527424932278321 14931854 50 18339940285212204116 15537594 2 18339927116810617727 17492 89 18268718207883267414 1813 80 17418372489197412129 18222031 100 17632569462170126477 18681886 176 18335976459873567754 19319366 153 18261949751694321190 21033648 29 15769202848618695075 22950370 63 18341898502483213735 23557571 272 17058649543778758880 23559900 14 18191851358384841009 238918 7 17118594217054217178 314194 84 18342737446882186303 329604 57 18409169909140573351 4340502 62 18040715930542370118 437795 51 18194693789537923563 474 4 17822303400609612548 484989 97 18115323292166865266 495365 180 14346071984539792248 5104073 3 18272087163060443233 6669772 16 17982163723628085832 67856867 119 18335416842708727188 7471813 234 18339070481219371470 7495541 125 18131062731955305394 8863177 126 18192716859669755307 9981440 41 18117846723451063224 > 530.81 12.45 3.84 1.82 11.93 1.41 -0.31 -6.33 5.14 -2.33 -2.62 -1.3 0.59 -1.66 > 1119.548 > 302.1 > 2 5 10 $$$$