10123 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 33 34 35 36 37 38 39 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 2 3 6 9 4 8 16 7 17 18 5 19 20 7 12 21 10 22 23 24 25 11 13 26 27 28 11 29 30 31 14 15 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 3 6 9 3 1 2 1 4 8 16 3 1 5 4 7 12 21 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.0578 0.7085 -0.1597 -0.6387 -1.7913 1.5157 -1.4582 1.7967 2.1947 2.7036 2.6789 -3.0704 1.8569 -4.1851 -3.2096 0.6179 0.058 -0.33 -0.5256 -0.8917 -1.9103 1.7804 0.6906 -2.2684 -1.374 3.1072 2.4598 1.8845 3.6382 2.7353 3.4489 0.9469 1.9649 2.7056 -3.8785 -4.4559 -5.0851 -4.1422 -2.4083 -1.0891 0.4029 -2.009 0.8409 -0.1051 -1.2103 -1.5364 1.3625 -1.5777 -0.3034 1.0251 0.3517 2.7037 0.709 0.4351 0.4968 -3.0291 -2.0806 0.9262 1.8492 -0.0933 -2.2487 -0.952 -2.2122 -1.6293 -0.981 -2.6181 -1.5315 -0.8114 -0.1443 1.7333 3.2786 2.5782 3.3024 1.5264 -0.1551 1.0324 0.7673 0.1776 -0.3567 -0.6651 -0.6235 -0.0469 -0.4005 1.1182 0.0215 -0.1979 -1.291 1.4542 0.7597 0.2359 -0.8735 -0.7019 1.5674 -1.7569 -0.2821 -1.7065 1.042 -0.4016 -1.493 1.355 1.7928 -0.2815 1.1104 -1.202 -1.0702 -2.3415 1.1872 2.5384 1.0556 -0.6782 -1.9557 -0.5256 -1.3628 -1.3174 -0.1683 2.0121 2.2512 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000278B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.6252 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.196 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11086676 242 18187356589468810840 11680611 10 18188762989110302050 12202030 40 14780083347495837808 12251169 10 18261382377681160416 12382932 28 18411977000785715017 12423570 1 16753007159644661926 12491281 212 18199475522309282418 12696612 119 18334008415109734856 12716301 132 17688577274386840954 12932764 1 17822021904010287395 13172582 1 18408597058965586359 13380535 21 18268731552172043335 13380535 76 18342733057024566143 13583140 156 17530959211785842561 13764800 53 17916317189376321051 14648413 74 18339658813912898366 14817 1 16695511957198142098 15490181 8 18268711799680941062 15534591 1 17685225262845079188 15775835 57 18264205979481625288 16945 1 18334574620469109486 18186145 218 18270967843312282479 18981168 100 17915203370869603555 20233049 118 18042131959584389702 20510252 161 17624421174179343417 20511035 2 18197201754059806770 20671657 1 18272658951977301470 21501502 16 18263920119401178263 21524375 3 17903645420739910004 230 275 18272374161185520435 2334 1 18268433606148882743 23419403 2 16692407636140623338 23557571 272 16629670911662049263 2748010 2 18050277073035216772 276578 36 18060149742454202075 6333272 397 18411135853358825763 7364860 26 18060142007365918446 74978 22 18408327674691299975 81228 2 17542223458787917772 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 308.69 5.48 2.19 1.32 5.18 0.38 -0.33 1.62 -0.86 -1.43 0.7 -0.29 -0.09 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 630.208 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 16 20 8 12 17 11 10 9 14 4 7 3 21 15 5 22 19 6 2 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 10 0.14 11 -0.29 12 -0.28 13 0.14 14 0.14 15 -0.3 2 0.14 31 0.15 38 0.15 39 0.15 5 0.14 8 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 6 1 2 3 4 5 7 rings 6 1 2 6 8 10 11 rings 15 3 0 3 0 0 0 0 1 1