58291251 -OEChem-04242411393D 42 45 0 0 0 0 0 0 0999 V2000 4.1869 -1.4476 0.4488 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 0.3505 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 1.0294 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 0.1189 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 0.0382 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 -0.7311 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5751 0.6035 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 0.2746 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 -0.5862 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 -0.8792 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.3610 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -1.0456 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.4389 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 -0.9678 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0099 -1.3086 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7257 1.3858 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 -0.6889 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 -0.2117 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0611 -0.0428 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4087 -0.4172 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3453 0.0601 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1320 -0.5125 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9940 0.8175 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4876 0.2417 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1386 1.1192 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 -1.5172 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5898 -1.4173 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 2.2823 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -2.0397 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 2.4091 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -1.9123 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 -0.9770 -2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 -0.1309 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1253 -2.3462 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6294 2.4258 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9506 -0.5003 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8253 0.3360 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 -0.9400 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8782 1.4213 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0702 -0.2927 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2089 1.2578 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6353 1.7162 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 23 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 58291251 > 0.8 > 1 23 14 28 13 20 12 3 22 18 6 19 10 2 29 27 4 5 15 9 11 8 21 26 25 17 16 24 7 > 40 1 -0.08 10 0.42 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.03 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.18 25 -0.3 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.05 40 0.15 41 0.15 42 0.15 5 0.33 6 0.04 7 0.23 8 0.08 9 -0.14 > 5 > 7 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 5 1 3 5 6 7 rings 6 4 8 11 12 13 14 rings 6 6 7 15 16 22 23 rings 6 9 17 18 19 20 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0379743300000001 > 77.5084 > 35.594 > 10050765 1 18121780517349346574 10299344 5 18272932725893098910 10319688 140 17969776385639271850 11315181 36 16917069984541312291 11638347 137 15647047149901711920 12089408 11 18059855069401836183 12236239 1 17989487445793840078 13533116 47 18412823561164289426 14123256 10 18334012791596955108 14251764 18 18202002131247124736 14251764 46 18410856559639796075 14933364 13 17385722508363451053 15183329 4 18413386544517086787 15328684 2 17845375440273544794 15419008 47 16877936152840947437 15461852 350 16343979231103095621 15510794 2 17675928703259231851 15849732 13 17240202144707281678 16087824 20 18341613660711683057 16120349 18 18335982055556337396 18006028 8 18202562882325321440 18335252 98 15574711374467638490 18681886 176 17131542934178470683 195137 175 18131357410141895905 19841028 212 17603862248709404906 20238998 120 17967249806127786564 21267235 1 18409452450128951350 21792934 111 18342448245544277048 21792961 116 17822283553270195381 22224240 67 16630524042501244934 232437 2 18411982473407707503 23559900 14 18264202680899275960 249057 3 15719397256465530855 2835820 82 18192429676486784186 28498 318 18408884014320625286 335352 9 18413386562197940695 33684 2 18410855460128168299 34797466 226 15574720187899155662 395649 100 10591747785261236581 4017518 198 16272214106504127022 4073 2 17895480326916768187 4325135 7 18272651246579112700 4339292 15 16630233828273883655 4340502 62 16443342083640743354 44389302 135 17846211109037152774 5219985 9 18272930526954843760 5283156 175 18411138022433179356 5758199 1 18272933825441942371 5969126 39 18335698317348542533 6009941 240 17676492778061639651 6081469 158 17313100823045295054 6691757 9 16845297164258097743 67123 10 18410575101848229347 8209 1 18410856563934756871 > 507.49 29.41 1.34 0.89 15.42 0.1 0.06 2.76 -0.63 -1.46 -0.03 1.3 -0.08 -1.15 > 1109.146 > 276 > 2 5 10 $$$$