58291251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 24 24 25 25 5 6 8 10 5 7 5 11 12 7 15 16 13 14 10 17 18 26 27 13 28 14 29 30 31 22 34 23 35 20 32 21 33 20 21 24 36 37 23 38 39 25 40 41 42 1 1 1 1 2 1 1 2 1 1 2 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 4.1869 -2.1347 4.2591 2.0094 3.4509 5.7389 5.5751 -0.7759 -4.3251 -2.8536 1.38 1.2459 -0.0127 -0.1467 7.0099 6.7257 -5.0407 -4.9773 -7.0611 -6.4087 -6.3453 8.132 7.994 -8.4876 -9.1386 -2.6439 -2.5898 1.9531 1.673 -0.4976 -0.675 -4.5458 -4.4295 7.1253 6.6294 -6.9506 -6.8253 9.1251 8.8782 -9.0702 -10.2089 -8.6353 -1.4476 0.3505 1.0294 0.1189 0.0382 -0.7311 0.6035 0.2746 -0.5862 -0.8792 1.361 -1.0456 1.4389 -0.9678 -1.3086 1.3858 -0.6889 -0.2117 -0.0428 -0.4172 0.0601 -0.5125 0.8175 0.2417 1.1192 -1.5172 -1.4173 2.2823 -2.0397 2.4091 -1.9123 -0.977 -0.1309 -2.3462 2.4258 -0.5003 0.336 -0.94 1.4213 -0.2927 1.2578 1.7162 0.4488 0.0123 -0.2666 0.0234 0.0289 0.2233 -0.1596 0.0139 -0.0941 -0.0741 0.104 -0.0617 0.0992 -0.0665 0.3743 -0.3991 -1.287 1.0807 -0.1303 -1.3051 1.0626 0.1312 -0.2506 -0.1495 0.6413 0.7949 -0.9938 0.1747 -0.1529 0.1635 -0.1364 -2.2106 2.016 0.6721 -0.6979 -2.2441 1.998 0.2424 -0.4354 -0.8969 0.5272 1.3933 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0379743300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.5084 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.594 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 507.49 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1109.146 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 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 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 0 1 1