86367 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 32 7 7 7 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 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 10 9 10 10 12 27 5 6 7 18 6 19 20 21 22 8 9 23 11 24 25 26 13 14 15 28 16 29 17 30 17 31 32 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 32 0.6674 1.2745 -0.9744 2.3457 3.3096 1.8568 1.98 2.9841 2.5682 0.3864 3.5817 -2.1587 -3.3428 -2.1459 -4.5141 -3.3172 -4.5013 2.4022 3.697 4.0062 1.5781 1.2786 4.032 4.26 4.1646 3.1012 -1.125 -3.3659 -1.2596 -5.4362 -3.3102 -5.4138 0.2536 -2.0412 -1.3717 1.9531 2.6634 3.0391 0.5385 -0.3991 -1.6858 -1.0373 -2.7694 -0.6103 -1.207 0.7396 -0.454 1.4927 0.8958 2.2096 2.1631 3.357 3.9847 2.7787 -0.1481 -2.5393 -2.8818 -3.7297 -2.374 -2.2578 1.234 -0.9187 2.5414 1.4815 0.2148 -0.2012 -0.1948 0.6431 -0.2538 -0.2627 0.3442 0.2164 -0.0591 -0.0542 -0.216 -0.1114 0.3218 -0.4626 0.4037 -0.3806 0.0525 1.6984 -1.1333 0.2021 0.1867 -1.1412 0.3288 -1.0438 0.7037 -0.4304 -0.2601 0.599 -0.846 0.7404 -0.6635 0.114 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001515F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.4913 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 10366900 7 17749678389673044211 10465860 228 18412546534897809064 10608611 8 18408318882951124397 11471102 20 18340764853780090383 11615756 256 18412267233544049265 12173636 292 17619063275861598116 12403259 226 18262514789059000205 12507557 5 18340483370419030787 12788726 201 17613158464845515890 12916754 54 18412265030515781763 138480 1 18338797819236302044 14026960 21 18337112379600812859 14123255 52 18124031497004178584 14250199 8 18412256221221021927 14415576 193 18411701023229921453 14648413 74 18409166631964520994 15196674 1 18410573994448423401 15442244 35 18268994193590566976 15536298 74 18412263956230469885 1601671 61 18411136922995456564 17041 50 18265612087317976342 17134986 127 18194125355069936580 17492 89 18411135874681467399 17804303 29 18263087621801027231 18186145 218 18272940418353495419 18785283 64 18261956349143213756 20645477 70 18410567392746131407 20671657 1 18412829096464166484 20671657 53 18198630921433586858 20681677 76 18335132094935204023 21065198 57 18410013204784547715 21478907 32 17546730352966700426 21501502 16 18270110344106562807 21524375 3 17983860270206134254 221490 88 18408892840478736979 2255824 54 18411699881059258262 22854114 111 18411699923739477153 23366157 5 18186800305373236898 23558518 356 17972314285618477090 23559900 14 18411131399219348547 3091708 16 9360673015140929370 4409770 3 17179113016685422644 474 4 18335979890892547321 49207404 50 18189905386244459011 5104073 3 18408045109156634051 6049 1 18113891620431330845 68521 5 17978795606459266646 7364860 26 18411982477095805580 7808743 9 17545599415100415936 81228 2 17623018893628358098 9709674 26 18408324414885241819 9971528 1 18201147742425727002 9981440 41 17978220883620510624 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 334.91 8.39 3.21 0.69 7.24 0.95 -0.02 0.39 -0.33 -4.31 0.31 0.01 0.08 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 717.588 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 181.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 11 10 13 16 8 19 7 20 3 21 5 14 4 12 6 15 2 9 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.62 10 0.72 11 0.14 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.62 20 0.1 21 0.1 22 0.1 23 0.15 27 0.4 28 0.15 29 0.15 3 -0.6 30 0.15 31 0.15 32 0.15 4 -0.07 5 -0.2 6 -0.2 7 0.28 8 -0.15 9 0.17 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 acceptor 1 3 donor 4 1 2 3 10 cation 6 1 2 7 8 9 10 rings 6 12 13 14 15 16 17 rings 17 0 0 0 0 0 0 0 1 3