5485188 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 17 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 4 -1 10 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 8 -1 10 12 7 6 2 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 -5.4634 -2.625 0.9622 1.4012 1.3218 0.6781 2.8336 2.6301 -3.7523 1.739 0.0902 2.0647 -0.2681 2.22 -1.7079 4.2797 -2.4447 -3.9592 -0.8051 -0.1557 -0.2857 -0.2353 2.0868 2.8542 4.5169 4.7427 4.7387 -2.0963 -0.7239 0.079 -2.5527 2.5994 2.6201 -0.232 -1.2067 1.145 -0.0545 2.1506 -1.5687 -0.0361 0.8777 -2.5283 0.4674 -1.1583 0.3466 -0.2248 -1.6699 -1.8522 1.3589 1.5052 -2.843 -3.2709 -0.8113 -2.141 -0.477 0.5326 -0.8627 -1.2461 0.5397 1.0615 -1.1158 0.0259 -0.0748 -0.0814 1.0765 -0.0451 -0.0111 -0.0455 -0.0207 -0.1298 0.1319 -0.2611 1.2691 -0.2104 0.6023 -1.0414 -0.9981 0.8634 -1.1717 0.3654 -1.272 -0.1234 0.4629 2.2761 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053B28400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.185 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17894351060161415403 11471102 20 18409166623253052631 11615757 297 18342739602839464263 11680986 33 18265619951709031146 11806522 49 18341892969911098230 12236239 1 17846778503531514831 13140716 1 18266174109706278530 13533116 47 18342458179866513387 13862211 1 18337952282258137826 14251717 144 18410572890135471599 15477762 27 18411980234806645326 16945 1 18409730642753654810 17134986 127 17827651553668409620 18222031 100 18342172216047968462 19422 9 17988928877292610095 200 152 18343015571879065559 20559304 39 18202283601907944497 20645477 70 18334007324530900655 20671657 1 18270405013185662500 20671657 53 18338233739621994999 21634736 98 18271518805485116367 21639500 275 18411131476417788597 22112679 90 17418095412536244681 221490 88 18336270153589052131 2255824 54 18411986896427366116 2334 1 18049726522573322394 23402539 116 18269553828425588014 23419403 2 15223638299714499914 23526113 38 17604709958787805371 23558518 356 17685206571168291594 23559900 14 18261388992452983609 23598291 2 18130238077108004317 2748010 2 18119539979103617226 3060560 45 18409164432951828102 3286 77 18408602556792783381 33824 294 18336541711401386587 350125 39 17976551824958905466 474 4 18269550718389224361 602551 16 15194991812969657007 7364860 26 18342736346995674152 7471813 234 17988350512506741993 77492 1 17847065493230480721 81228 2 17329422844507900632 8272917 22 18410298012639854549 9981440 41 17265512013304611728 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 333.64 8.01 2.55 1.02 7.24 0.56 -0.02 -2.84 1.25 -2.94 -0.03 0.79 0.23 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 677.735 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.12 10 1.09 11 0.65 12 0.55 13 0.55 14 0.65 15 -0.14 16 0.37 17 0.08 18 0.5 2 -0.08 28 0.15 3 -0.56 4 -0.52 5 -0.52 6 -0.79 7 -0.79 8 -0.5 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 acceptor 4 6 7 8 12 cation 5 2 9 15 17 18 rings 6 3 6 7 11 12 14 rings 18 0 0 0 1 1 0 0 1 1