2914772 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 17 17 8 8 7 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 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 15 16 16 17 17 15 18 14 29 14 8 13 25 7 8 9 19 10 11 20 14 21 12 22 23 13 15 12 24 26 16 17 18 27 18 28 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 6 7 8 9 19 3 1 7 6 10 11 20 3 1 8 5 6 14 21 3 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 2.5913 4.3213 -4.0845 -3.198 -0.6876 -1.7031 -0.3095 -1.7513 -2.049 0.8414 -0.3324 -1.277 0.6025 -3.0607 2.1645 1.6941 3.2369 3.0012 -2.4277 -0.267 -1.6379 -1.7288 -3.1241 0.3153 -0.792 -1.4568 1.5161 4.2594 -4.9535 2.5329 -2.2926 -0.6759 -2.2135 -1.4141 0.8011 1.4248 -0.6853 1.1673 0.4687 2.5744 2.4293 -0.8907 -1.2904 0.94 -1.7254 0.0899 -1.2404 1.3297 1.7809 -0.8254 0.4125 1.3365 3.4377 -2.412 3.1312 -2.7709 0.4571 -1.0589 -0.9175 0.5482 -0.8996 0.5308 0.007 -0.3102 -0.5669 -0.6523 1.1468 -0.3174 0.4044 1.3392 -0.0299 -0.2581 -0.38 0.2584 -0.1155 0.2127 -0.9504 -1.6035 -1.7354 1.8723 1.2616 0.3668 0.1545 2.1402 0.5053 -0.1767 -0.6538 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002C79D400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.6412 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18122064462137980846 10989021 7 18408036304046402038 1100329 8 18267869389106451105 12251169 10 18196096529935584112 12423570 1 8385132452567052805 12506688 2 18192716858899108667 13140716 1 18412830152968053745 13538477 17 18341906138291656596 14178342 30 18124871266469070482 14617773 55 18272378567811644065 14787075 74 17690850381069012566 14965852 173 18268430127388714818 15001771 113 18410012117593260860 15099037 8 18410572855875713242 15375462 189 18197505236470073459 15375462 478 18342731910347380566 15442244 35 18338237042715531186 16945 1 18124043333817631620 19591789 44 17183915107854906686 200 152 18341038658140415415 20510252 161 18272927194186179546 21267235 1 18410017623805027711 21501502 16 18411427176547781604 21634736 98 18410016559048446094 21731228 192 17481157704046727377 22112679 90 18130799961856782289 221490 88 18187650253415293586 23184049 29 18340771455429511596 2334 1 18411985801041803061 23388829 49 18412265046935917692 23402539 116 18058995203974780119 23419403 2 16463244325828565989 23463225 33 18410576188511872198 23526113 38 17969777669538197155 23557571 272 17703512103819440518 23559900 14 18409718561327038874 25147074 1 18340499892995006212 2748010 2 18411974775860786860 312423 11 18337968817660200750 34934 24 17985823971897739493 394222 165 17100297163064636032 5104073 3 18197766710359535818 537710 114 18267024040721108789 6992083 37 18122069693603572992 7364860 26 18338514244368490068 7471813 234 18129642197460801527 81228 2 18268433421396554707 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 357.45 6.16 3.08 0.98 1.79 0.91 0.13 -4.08 0.08 0.32 0.34 -0.32 0.38 -1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 768.218 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 198 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.18 10 -0.14 11 -0.29 12 -0.29 13 0.1 14 0.66 15 0.18 16 -0.15 17 -0.15 18 0.18 2 -0.18 24 0.15 25 0.4 26 0.15 27 0.15 28 0.15 29 0.5 3 -0.65 4 -0.57 5 -0.87 7 0.28 8 0.43 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 3 4 14 anion 5 6 7 9 11 12 rings 6 10 13 15 16 17 18 rings 6 5 6 7 8 10 13 rings 18 3 0 3 0 0 0 0 1 1