46942861 -OEChem-04192405423D 51 53 0 0 0 0 0 0 0999 V2000 -6.6697 -1.3422 2.0565 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 1.3738 -1.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 1.7253 1.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2263 0.3317 0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -2.6330 -1.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -2.6113 -1.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 -2.3696 -0.9333 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -0.5671 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7227 -0.5835 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 -1.1999 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 0.6819 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -1.6407 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 -0.6984 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 2.6412 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6055 -1.2673 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 2.9150 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2750 1.2633 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 -0.3278 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 -1.6624 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8231 -0.6860 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1579 0.5794 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 0.8138 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -1.2478 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8224 4.2470 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 1.0354 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 0.1155 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4291 -1.0259 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 2.7890 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1007 -0.6494 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 0.2168 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 3.4130 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 2.6534 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3623 -2.2527 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 2.1097 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 2.8997 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5551 2.2441 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 -3.4623 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 0.1635 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1068 1.0310 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 -2.1506 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 4.2701 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 4.4193 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 5.0726 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3388 1.9243 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0816 -1.7792 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 3.4170 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8614 2.3995 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 3.4005 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9905 -0.7168 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1254 -0.3177 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9794 -1.6210 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 37 1 0 0 0 0 7 10 2 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 33 1 0 0 0 0 16 24 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 23 27 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 46942861 > 1 > 1 40 49 28 13 10 18 32 30 19 7 33 29 31 26 24 42 44 38 37 20 46 12 8 14 35 22 47 43 23 2 15 34 11 27 39 48 16 36 25 9 45 6 17 3 41 21 5 4 > 36 1 -0.19 10 0.23 11 0.08 12 -0.24 13 -0.15 14 0.28 15 -0.15 17 -0.15 18 0.12 19 0.71 2 -0.36 20 0.19 21 -0.15 22 0.08 23 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.36 30 0.15 33 0.15 36 0.15 37 0.27 38 0.37 39 0.15 4 -0.36 40 0.15 44 0.15 45 0.15 5 -0.57 6 0.3 7 -0.71 8 -0.55 9 0.05 > 9 > 11 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 5 6 7 10 12 13 rings 6 18 22 23 25 26 27 rings 6 9 11 15 17 20 21 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02CC4A8D00000001 > 96.5172 > 55.823 > 10 15 18407761447546145066 10165383 225 18060138726401482811 11595378 159 17677319528995171256 12107698 1 17894632560713030384 12422481 6 18409452514052638777 12596602 18 16660364796426374740 13402501 40 18412540985726358964 13726171 33 18192992621385375464 14117953 113 18411133615502069317 14279260 333 16773239466734096872 15183329 4 18060134328249372826 16110190 28 18338233885398065148 18608769 82 18407761451862087906 19611394 137 18041855033305398683 20721686 56 18338232665975064639 21033648 29 18271511044473639017 21792961 116 18270962337792157854 23559900 14 17632288026038181634 24771293 8 18341618063142507349 25019877 29 17632301194313271615 2838139 119 17489866046475643730 335352 9 18202281425119109350 350125 39 18412544327775365612 392239 28 18261399931898314481 469060 322 16950568718619759365 5104073 3 18263651654408136355 5385378 56 18059863826946355862 56633871 153 18338799047865798645 59755656 215 18202285775899920134 > 551.11 17.71 3.49 1.23 14.63 3.16 0.18 -2.4 6.85 -1.81 -1.41 -1.08 0.03 2.15 > 1183.73 > 306.7 > 2 5 10 $$$$