16928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 12 12 9 12 8 20 10 24 5 6 7 8 13 14 9 15 11 16 17 18 10 11 19 21 22 23 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 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 24 -2.0262 2.8454 -2.9282 1.0962 2.5425 0.1962 0.6434 3.3456 -1.1567 -1.6093 -0.7092 -2.2395 2.6401 2.9784 0.5416 1.3351 4.4034 3.2662 -1.0483 2.9479 -1.3045 -2.649 -2.9605 -3.0561 1.3827 1.5131 -1.0265 -0.5102 -0.3289 0.5297 -1.7194 0.2294 0.3604 -0.8489 -1.8887 2.3074 0.345 -1.2852 1.4744 -2.5364 0.327 -0.4189 -2.8358 2.0898 2.8131 1.7972 3.0573 -1.9223 -0.5988 0.787 0.4526 -0.4282 -0.7432 -0.6612 0.0997 0.4357 -0.3662 0.1617 0.3947 0.4661 -1.6043 -1.0581 -1.0743 0.2875 0.1727 1.3142 0.8059 0.0107 0.7274 1.3437 0.1293 0.8091 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000422000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.8244 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 10857977 72 18188773962740849334 12932764 1 18131637798391497950 13380535 21 18120390769043478111 13380535 76 18263639567916302335 13764800 53 18338806619444917841 13839132 238 18341334405340657044 15219456 202 18272655610783044982 15775835 57 18187929417868053400 16945 1 18335711592801842679 19973954 147 18413390955807306220 20510252 161 18411984692982516872 20645464 45 18342738520433826758 20653085 51 17631737045372578261 21028194 46 18341897389754088814 21040471 1 18189343380872879142 21501502 16 18263925440739297738 21524375 3 18193835942571182549 23211744 41 18272937124050568414 23402539 116 18339911727409877279 23419403 2 16678618046398912895 2748010 2 18189907413342850807 369184 2 18341609364857488086 5084963 1 18339377317535028782 53812653 166 18338801096100910216 6333449 129 18409728439366775861 7364860 26 18051691036272449558 81228 2 18261685868882003643 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 229.35 4.51 2.12 0.84 1.92 0.31 -0.02 1.69 0.74 -1.15 0.46 0.19 0.11 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 469.098 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 133.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 11 10 3 5 8 7 9 6 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 0.08 11 -0.15 12 0.28 15 0.15 16 0.15 19 0.15 2 -0.68 20 0.4 24 0.45 3 -0.53 4 -0.14 5 0.14 6 -0.15 7 -0.15 8 0.28 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 6 4 6 7 9 10 11 rings 12 0 0 0 0 0 0 0 1 3