93556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 8 8 8 7 9 6 9 16 7 9 17 6 7 8 10 11 12 13 14 15 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 7 8 10 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -1.5376 2.8297 1.1559 0.6444 -1.1522 -0.2269 -0.7361 -2.6089 1.6316 -1.0356 -0.4222 -0.3381 -2.7857 -2.8951 -3.276 1.825 0.9696 -1.7977 -0.3368 1.2339 -1.0527 0.5434 1.5396 -0.875 0.8121 -0.0668 0.6276 2.5624 1.505 0.6773 1.8342 0.1257 1.9958 -2.008 0.123 -0.1013 0.0095 0.0795 -0.3781 0.3059 -0.0106 -0.0201 -0.0079 -1.4668 -0.0316 1.3959 1.0527 -0.2891 -0.5528 -0.0435 0.1993 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00016D7400000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.6631 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.413 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15310529 11 16660925474247124812 16714656 1 18337674118004334524 16945 1 18409445847577352741 18185500 45 18335979800745524882 21040471 1 18337950086838252901 23235685 24 18340200782808497781 23402655 69 17979052909603194269 23552423 10 18115869766387686364 2748010 2 18267582588195888580 29004967 10 18343022168363269856 5084963 1 18129938975448328393 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 163.52 3.1 1.63 0.61 0.59 0.22 0.01 -0.12 0.12 -0.48 -0.13 -0.06 -0.04 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 327.957 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 94.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 3 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.57 16 0.37 17 0.37 2 -0.57 3 -0.73 4 -0.49 5 0.06 6 0.3 7 0.57 9 0.69 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 3 4 5 6 7 9 rings 9 1 0 1 0 0 0 0 1 5