91528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 5 19 7 20 10 21 12 22 6 7 13 8 9 14 15 10 16 11 17 12 12 18 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 5 1 6 7 13 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 2.4181 2.6379 -2.1544 -3.4676 2.1222 0.645 2.865 -0.0778 -0.0142 -1.4596 -1.396 -2.1187 2.5152 2.5498 3.942 0.4213 0.5342 -1.8968 3.3833 3.1317 -3.0952 -3.7483 0.4287 -0.2174 2.0112 -0.4377 -0.2427 -0.2906 0.4714 0.8932 -1.5194 0.8482 -1.5644 -0.3805 -1.2634 1.5144 0.4808 1.8581 -2.4507 -2.5285 0.4114 0.2564 1.7927 -1.3689 1.7306 -1.8618 -0.1764 -0.2488 0.4995 0.3009 -0.6404 0.153 0.2642 -0.0318 0.0796 -0.0686 0.586 -0.7506 -0.4382 0.1895 0.3779 0.0529 1.848 -2.5526 -0.2944 -0.2471 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001658800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.9949 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18409722950757436837 12423570 1 17264971079089850426 12524768 44 18054226802122277905 12716758 59 18342179929613734918 12897270 3 18409454712468947110 12932764 1 18060415811330721091 13380535 21 18125170342258423313 13538477 17 17822849896047573890 15310529 11 14836124381390153139 15775835 57 17241052101570712532 16945 1 18409444817054233635 19786989 88 16773217613402541816 20201158 50 17704080603050060510 20645464 45 17988911297553618034 20645476 183 17531532086797352582 21040471 1 18337666404206063330 22802520 49 17631741439298221376 23552423 10 18043810888017900179 23559900 14 18128819647785928182 2748010 2 18194116318268523303 3248919 1 17676485029692347018 369184 2 18130492106890122995 5084963 1 18273221893156067816 53812653 8 18260553324612950005 8030462 33 18259703397782395050 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 223.48 4.52 1.5 1.09 0.27 0.12 -0.08 0.47 -0.75 -0.98 0.02 1.22 0.03 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 463.615 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 128 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 3 9 6 2 8 5 4 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 0.08 11 -0.15 12 0.08 16 0.15 17 0.15 18 0.15 19 0.4 2 -0.68 20 0.4 21 0.45 22 0.45 3 -0.53 4 -0.53 5 0.42 6 -0.14 7 0.28 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 donor 1 4 donor 6 6 8 9 10 11 12 rings 12 1 0 1 0 0 0 0 1 10