91462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 3 6 19 9 11 4 7 12 5 13 14 6 15 16 17 18 8 9 10 20 21 11 22 23 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 3 1 4 7 12 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 1.7418 -2.7583 1.0202 1.7999 2.9818 3.1286 -0.4358 -0.805 -1.4387 -2.1528 -3.0819 1.0916 2.169 1.2212 2.746 3.8877 3.675 3.6452 1.3734 -0.0612 -1.2134 -2.4663 -4.1457 0.339 0.9308 0.6697 -0.0285 -0.6901 0.097 0.2726 -1.0526 1.2188 -1.3881 -0.3685 1.7549 0.7236 -0.7608 -1.7389 -0.6658 -0.4582 1.048 -0.526 -1.8386 2.2699 -2.4153 -0.5778 1.1153 -0.1132 -0.1241 -1.2485 -0.5549 0.7299 -0.0508 0.1397 -0.1705 0.2041 0.0732 -0.2751 -1.9569 -1.8211 -0.3362 -1.1676 1.4978 0.5573 1.5112 0.2355 -0.3207 0.3509 0.1158 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001654600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.7864 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 16415479342121755004 10857977 72 18342173409916566233 11062470 55 15769776844753117883 12716758 59 18340207392947626803 12932764 1 17561366205313989094 14144814 61 18040715861479780968 14325111 11 18410855447259188109 14993402 34 17530686506573369575 15219456 202 18060416928354384608 15775835 57 18113900420597695913 16945 1 18335140882148095693 20201158 50 17989209222234103078 20279233 1 18131068233855942782 20645464 45 18130782369390935675 20715346 28 18060419135782873926 20871998 184 18271248347357878687 23402539 116 18272356569537689445 23552423 10 17823705367659691965 23559900 14 18341331086027392774 29004967 10 17203615886602444760 3248919 1 18272933829652292636 369184 2 16487256573363198087 5084963 1 18342184362004036709 57812782 119 18060132137346403799 7364860 26 18194689391360115324 77492 1 17312823775161442876 8030462 33 17313104167674526144 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 216.41 5.17 1.21 0.93 0.56 0.09 0.04 0.53 -0.21 -0.71 0.01 0.67 -0.01 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 453.877 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 121.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 8 3 5 9 6 10 7 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.9 10 -0.15 11 0.16 19 0.36 2 -0.62 20 0.15 21 0.15 22 0.15 23 0.15 3 0.41 6 0.27 7 -0.14 8 -0.15 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 1 2 acceptor 5 1 3 4 5 6 rings 6 2 7 8 9 10 11 rings 11 1 1 0 0 0 0 0 1 1