12725098 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 16 7 7 7 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 2 3 3 4 5 5 5 6 6 6 9 9 10 10 11 11 11 12 12 13 13 14 4 8 6 8 17 7 8 7 7 9 10 11 15 16 12 18 13 19 20 21 22 14 23 14 24 25 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 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 1.6749 3.295 0.9304 0.019 -1.4833 3.6642 -0.1591 2.0171 -1.6834 -2.5691 5.1738 -2.9694 -3.855 -4.0551 3.2679 3.2355 4.0558 -0.8584 -2.4498 5.5966 5.6302 5.4579 -3.1258 -4.7007 -5.0564 2.2232 0.0951 -0.1895 1.9815 0.1088 -1.3007 0.6638 0.5483 -1.2397 0.9181 -1.44 -1.7788 0.3792 -0.9693 -1.8682 -1.7203 0.7672 -1.8944 1.971 -0.894 -1.0429 -2.4926 -2.8283 1.0086 -1.3889 0.1875 -0.0077 -0.0237 0.1743 0.018 -0.1319 0.0576 0.0371 0.3136 -0.3157 -0.1723 0.2754 -0.3538 -0.0584 0.7176 -1.0489 0.0506 0.5832 -0.5595 -1.0224 0.7407 -0.2666 0.5069 -0.6153 -0.0883 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C22B6A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.1488 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.609 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18411979131321511178 10608611 8 18265044907265276325 11458722 379 18261112941630155986 11543360 7 16226057720629475142 12032990 46 18410576197064889857 12186901 62 17313094234032336447 124424 183 18410853257084278207 12555020 224 18410282610887612071 12932764 1 17487338389813979857 13288520 33 18412266095387946958 13296908 3 18410854407913999833 13690532 89 18412262830780161767 13740256 8 18411140251336823518 14115302 16 18041007240677528182 14252887 29 17632019663565054806 14325111 11 18337388374315597161 14911166 2 18335413535372860821 15196674 1 18410574015216228710 15219456 202 18266455584772692105 15352361 1 18339643343873416062 15442244 35 18412548712493921817 15536298 74 18340484568725514216 17804303 29 18408606963434451647 17834072 8 18261104145847818111 17870717 6 18337684009456780286 18186145 218 17676198104597238349 200 152 17846211185728215943 20201158 50 18412546517865593903 20281475 54 18338523031217501789 20374829 77 18336262362634103370 20645477 70 18338230578304493103 20671657 53 18412832395115347524 20871998 22 18412260649417031312 20871999 31 18187366480767898588 21267235 1 18410019827070353563 21501925 9 18341325678083311976 221490 88 18263088884389530442 22485316 2 18411417328098049102 22926399 37 12107785203061672783 23402539 116 18201994396607364117 23403322 49 18410293575559154262 23463225 33 18411983580548953334 23557571 272 18057892334204726964 23559900 14 18411130355711178616 2748010 2 18263917911935772101 3004659 81 18113902616212545214 335352 9 18410855417737970269 4416823 128 18410856564261823980 4921388 177 15936987317430755803 5104073 3 18412265073027397801 5493415 88 18412825806661668528 7364860 26 18268992162498628624 76465 3 18130217280976759695 8809292 202 18334016111680748907 9709674 26 18191023615123881195 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 277.02 8.65 2.09 0.64 5.14 0.5 0 -5.11 -0.79 0.8 0.15 -0.07 0 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 573.112 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 3 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 0.18 10 -0.15 12 -0.15 13 -0.15 14 -0.15 17 0.4 18 0.15 19 0.15 2 -0.85 23 0.15 24 0.15 25 0.15 3 -0.57 4 -0.51 5 0.05 6 0.37 7 0.46 8 0.46 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 2 donor 3 2 3 8 cation 3 3 4 7 cation 5 1 3 4 7 8 rings 6 5 9 10 12 13 14 rings 14 0 0 0 0 0 0 0 1 3