78976 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 6 6 6 6 6 6 6 6 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 18 18 19 20 21 23 24 18 19 19 20 20 21 21 23 23 22 22 24 24 25 25 25 18 22 19 20 21 23 22 24 25 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 18 1 17 19 20 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 -0.1626 -0.8365 -1.756 0.9309 -0.1787 -3.7439 -2.4978 0.9216 2.3457 -3.5694 -3.7587 1.4913 3.195 2.2573 3.7304 3.9798 -1.694 -0.7047 -1.4776 0.3915 -2.7348 -2.9827 1.4873 2.2987 3.0678 1.3568 -0.4651 -1.7572 0.0403 -1.7537 -0.2179 1.5644 -1.8797 -1.8826 -0.6559 1.5149 0.6956 -0.6534 1.6384 1.8439 0.2986 0.5779 0.1972 -0.472 -0.6382 0.3409 0.4613 -1.0832 -0.0154 0.9444 0.1076 1.9397 0.4441 -2.0185 -1.5111 1.4419 1.292 0.9301 -0.7151 -1.2008 -1.0277 1.523 1.5015 -1.002 0.5843 -0.9341 -1.3358 -0.3554 0.7637 -0.9751 0.7648 -0.7124 -0.0219 0.6952 -0.1777 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001348000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.0512 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16845285021441157217 10863032 1 17967246520418788098 10948715 1 18260824934023492476 11132069 177 18187642569776524468 11640471 11 18272360997158386884 12011746 2 17167857569612868486 12251169 10 17240482554510659240 12382932 28 15285352920776288216 12491281 212 17989489602146958587 12633257 1 16732972133393802164 12808571 1 18059583532894974412 13172582 1 16226048842963625343 13224815 77 18202282515434069385 13296908 3 16877664539045311059 13299463 15 13614242611264031502 13581323 91 16950567704864558489 14178342 30 16298386838326208473 14289901 80 18412259519682188491 15219456 202 18187367605711628807 15309172 13 18342459244121604127 15775835 57 17632863022720642568 16752209 62 14979949234372706309 16945 1 18188207576766131498 1813 80 17127353597329599174 18186145 218 18041002782664965913 19862831 5 16559034869714534029 23419403 2 17192695567439264046 23557571 272 17822023020643703785 23559900 14 17385724639126464454 296302 2 18333445452408568293 3286 77 16916490472402693630 633830 44 17846229877025247176 74978 22 11602832314878433333 77492 1 16988561269122499751 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 392.24 6.11 1.64 1.6 0.1 0.13 0.02 -1.89 0.33 -0.49 -0.07 0.26 0.1 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 876.478 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 26 55 5 19 47 54 36 41 31 4 51 29 56 8 15 37 7 18 53 38 43 48 21 24 32 25 11 50 42 35 9 22 3 45 44 52 46 14 28 6 34 49 13 2 10 33 39 23 27 40 16 30 20 17 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.34 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 -0.34 16 -0.34 17 -0.56 18 0.62 19 0.68 2 -0.34 20 0.68 21 0.68 22 0.96 23 0.68 24 0.68 25 1.02 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 17 acceptor 5 17 18 19 21 22 rings 25 1 0 1 0 0 0 0 1 1