54688618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 11 12 13 13 15 16 16 16 7 14 10 15 11 21 14 15 7 8 11 9 12 18 10 17 12 13 19 14 20 16 22 23 24 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 1 1 2 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 -1.5601 2.9475 -2.8659 -3.7208 3.2928 -1.0578 -0.6404 -0.0823 0.6914 1.6441 -2.483 1.2577 -3.3412 -2.9148 3.7085 5.1243 0.9788 -0.3476 1.9952 -4.3987 -3.8263 5.5637 5.7093 5.1463 -1.555 -0.1312 2.3888 -2.2656 -0.2649 0.8384 -0.4862 1.8384 -0.829 0.179 1.0773 1.51 0.0539 -1.3427 -0.3382 -0.673 -1.8702 2.8875 2.3052 0.2203 2.4059 0.1509 -0.8194 -1.5974 0.1535 0.7914 -0.3582 -0.0946 -1.5199 0.0633 0.2215 0.1692 0.4627 0.5557 -0.1886 0.4114 -0.235 -0.055 -0.3712 -0.0064 0.5798 0.0617 0.4864 -0.4142 -0.5127 0.5613 -0.9188 0.5758 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03427B6A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.2473 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18187077304788342682 10465860 71 18338250318332816988 10751810 167 18260269650560340202 11206711 2 18334287682652525717 11543360 7 15502651667374697427 12032990 46 18341613758329314234 12236239 1 17603586301033096050 13288520 33 18412827971683920686 13296908 3 18272083924581125008 13760787 19 18040993986461200170 14911166 2 18339071606058029213 15219456 202 18059284461590447584 15536298 74 18341329015204563088 16752209 62 18335971026291233411 16945 1 18337663140368736353 17804303 29 18413107286033540761 17870717 6 18199483090474324374 19141452 34 17917714660234419407 1986462 14 18411138030353311454 200 152 16486966272081014104 20279233 1 17917711275662507246 20645476 183 17894353254594363202 20871999 31 18408889537949274364 21267235 1 18409454699568454843 22094290 60 18407761447398081523 22926399 65 18335981956888004100 23175994 123 17203892954927035416 23402539 116 18336261263491474542 23403322 49 18342460309732747702 23557571 272 18342745126483833588 23559900 14 18270959026166592250 2748010 2 18267289001622620633 3312278 4 18340204098586424144 5104073 3 18413105091120637088 559249 180 18189610541372757042 573450 72 18188196612263167002 7364860 26 18055071231574756832 77492 1 17531245032947722744 8809292 202 18334858363526325227 9709674 26 18194115441710040746 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 299.93 7.69 1.98 0.81 6.23 0.29 -0.13 -2.7 -1.28 -2.21 -0.01 0.52 -0.01 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 649.103 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 162.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 10 8 7 9 2 3 6 4 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 21 1 -0.23 10 0.08 11 0.05 12 -0.15 13 -0.14 14 0.71 15 0.66 16 0.06 17 0.15 18 0.15 19 0.15 2 -0.23 20 0.15 21 0.45 3 -0.53 4 -0.57 5 -0.57 6 0.03 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 3 donor 1 4 acceptor 1 5 acceptor 6 1 6 7 11 13 14 rings 6 6 7 8 9 10 12 rings 16 0 0 0 0 0 0 0 1 3