672470 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 29 30 31 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 8 8 9 9 10 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 4 7 12 19 11 10 6 7 10 11 12 8 9 15 11 16 13 14 14 21 22 17 23 18 24 18 25 26 20 27 28 29 30 31 1 1 1 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 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 25 26 27 28 29 30 31 1.4022 -2.9507 -0.4097 0.1955 -0.2181 -0.7897 1.1191 2.0935 1.5691 -0.8019 0.0745 -2.1814 -2.1994 -2.8535 3.4659 2.4298 4.3184 3.8045 -3.9241 -4.1441 -2.7366 -3.9397 3.8844 2.055 5.3908 4.482 -3.5945 -4.8625 -4.8975 -4.4713 -3.2106 -2.5899 1.1148 2.4212 -3.3211 -1.1341 0.1071 -1.2712 -0.211 1.1018 -2.4214 1.307 -0.0038 -2.5383 -1.2795 -0.4073 2.1985 0.698 1.9904 1.3722 2.8664 -3.4763 -1.2994 -1.4027 3.2111 0.554 2.8399 0.9888 0.8788 3.0997 3.2755 3.376 -0.21 0.458 0.3627 -0.1725 0.0456 0.1971 -0.0757 -0.0663 0.0876 -0.0149 0.2278 0.3022 0.09 0.2499 -0.1956 0.1092 -0.1724 -0.0211 -0.5493 -0.6523 0.0577 0.3488 -0.3139 0.2253 -0.2727 -0.0051 -1.5231 -0.2742 -1.4098 0.3093 -0.9136 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A42D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.2038 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.799 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18055332877658127592 10411042 1 17185877732116862482 10608611 8 18196935680751514432 10693767 8 17771053900475892799 10948715 1 18335420153627313435 10967382 1 18267306426156857650 1100329 8 17115232464690008544 11370993 70 18410288095101743861 12173636 292 18266174109489766892 12403259 226 17910393119209314163 12500047 106 18339639044331506440 12553582 1 16609702255492561753 12730499 353 18263928740134069613 13140716 1 18411422812507510010 13464514 151 18339359643871141373 138480 1 17473825022441133623 14790565 3 18340501014398624441 15042514 8 17905895034252113986 15196674 1 18339364166703773480 15442244 35 18338799026422552298 16752209 62 18268137837267764346 16945 1 18268157461004799930 18186145 218 18272384082728987088 18219364 16 18339093626523972777 19591789 44 18339647835902649570 20510252 161 18127699433233682634 21267235 1 18122919873990426082 21279426 13 18340778040110346438 22182313 1 18340505412075493447 2334 1 18268152135345547154 23402539 116 18128814342620213294 23419403 2 17027667457274834071 23463225 33 18266180728551308314 23493267 7 18040435503221123424 23558518 356 18188209934782480290 23559900 14 18272938220147891444 23566358 2 18343023276939859127 238 59 17539648493155974141 25 1 18337103458895892357 2748010 2 18340216283419296078 335352 9 18338517422422769262 350125 39 18266466580073501865 352729 6 18413114952407771832 474 4 18267582399776639713 5104073 3 18339080510020970384 7364860 26 18124033429649433686 8272917 22 18125159329978471045 84936 182 18128808643183112289 9709674 26 18126857220871389718 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389 6.87 3.64 0.67 0.77 0.89 0.01 -4.96 0.83 -2 0.31 -0.15 -0.1 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 883.807 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.02 10 0.29 11 0.4 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.36 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 4 -0.41 6 0.09 7 0.09 8 0.05 9 0.09 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 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 5 7 10 rings 6 5 6 10 12 13 14 rings 6 5 6 7 8 9 11 rings 6 8 9 15 16 17 18 rings 20 0 0 0 0 0 0 0 1 1