17019835 -OEChem-03292402573D 36 37 0 0 0 0 0 0 0999 V2000 1.3703 -2.1237 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 2.2210 0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 1.6937 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 0.0272 -0.0057 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 1.9041 0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 -0.5291 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 -1.3955 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 0.6188 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 -1.3884 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 -0.9031 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 1.4317 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 -0.2883 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 1.1762 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 -1.0908 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 -0.6467 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2851 -0.4603 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 -0.4119 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6149 -0.0394 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5974 0.0092 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2711 0.1954 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 -2.3347 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 -0.8479 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 -1.6772 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 1.1946 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6462 1.2118 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 0.1610 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 -0.8410 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 -2.3346 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8804 -1.6576 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 2.9151 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 -2.1732 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -0.6393 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 -0.5529 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1395 0.1058 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1085 0.1921 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3064 0.5233 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 17019835 > 0.6 > 1 > 24 1 -0.57 10 0.62 11 0.69 12 0.03 13 0.62 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.42 5 -0.49 6 0.3 > 2.4 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 4 6 7 8 9 hydrophobe 6 15 16 17 18 19 20 rings 6 4 5 10 11 12 13 rings > 20 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0103B3BB00000001 > 88.1658 > 35.522 > 10906281 52 18339655546133739448 11471102 20 18410572902824986876 11796584 16 16733257963340419690 12236239 1 17703792514198156163 12553582 1 18411139104206126034 12670546 56 16415197836806155251 13140716 1 18338515369122790930 13533116 47 15984830285491574503 13675066 3 17968097568394199169 13760787 5 18410573998068014711 13862211 1 18410851032370827178 14178342 30 18053375497171483416 14386348 63 17967254208579046475 15196674 1 18338797934809769063 15375358 24 18260265256982941331 15536298 74 18343865541031766912 15653759 3 17385443245769644779 15788980 27 18333446543288186911 15848700 24 18271806804843599422 15848702 151 17846225418717312527 16945 1 18410575067631208098 17349148 13 18131633396055144531 17357779 13 18335413539525617997 18186145 218 18261111897915809263 200 152 18202559575532578837 20612939 158 18411138068992413933 20645477 70 18411417332081845254 21033648 29 17968362520800956189 21267235 1 18411709754977802350 21452121 103 18270953648393096248 23175994 123 18259990370876498389 23184049 59 18412829100785572367 23402539 116 18060134328159454997 23557571 272 13830143779836115747 23559900 14 17313103034225400210 26918003 58 17967812747379612795 2748010 2 18120944059858134650 2871803 45 18335421231790646798 29717793 49 17775564230775464277 34797466 226 15338838736987349001 34934 24 18339635763303130630 4072396 5 18263627529249663362 474 4 18340769346283993234 5104073 3 18339360876547971979 5374978 207 18335696131341258610 542803 24 17703792518034220147 633830 44 18341900696699701775 7495541 125 17313111881472686987 9971528 1 17988925548598029622 9981440 41 16978968309538688969 > 384.02 10.45 1.79 1.07 4.6 0.51 0.01 -0.81 0.03 -1.83 -0.01 0.58 -0.3 0.04 > 827.711 > 208.8 > 2 5 10 $$$$