5328 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 16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 16 17 17 17 3 4 5 9 15 16 15 18 8 15 12 23 24 16 10 11 13 19 14 20 13 14 21 22 17 25 26 27 2 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 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 25 26 27 0.4282 -2.5733 1.1936 0.0941 -1.0123 -1.9298 3.3852 -2.7042 1.2962 2.1816 1.1045 2.6833 2.8749 1.7981 -1.7747 -3.1043 -3.9412 -1.0207 2.3412 0.4378 3.5609 1.6434 4.026 3.245 -4.8798 -3.4157 -4.1921 2.2166 -0.3326 3.1892 2.5246 1.8559 0.3369 -2.9402 -0.8032 0.7024 0.435 -0.2402 -1.7172 -0.7748 -1.4499 0.7033 -1.2543 -2.4518 2.0591 1.1508 -0.0502 -0.9721 -2.1746 -3.1353 -3.6245 -2.1922 -3.1963 -2.9193 0.115 -1.485 -0.6559 1.5002 -0.7588 0.9034 -0.0293 1.0303 0.0726 -0.9717 1.0829 0.0043 -1.0058 1.0487 -0.3607 -0.1393 -0.3509 -1.7658 -1.7731 1.9185 -1.8257 1.8441 -0.7871 0.702 -0.851 -0.9576 0.6068 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000014D000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.0192 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.184 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12553582 1 18410862027207458647 14115302 16 18119527626709238788 14817 1 16747268954003027344 15375462 189 18339098045686448497 16752209 62 17760071931124634381 16945 1 18262245533159050292 17349148 13 17749965362724884070 18522851 12 18268168516308875831 18981168 100 8790330026822072309 20291156 8 18412549786140722271 20361792 2 18343014471813459095 20645476 183 17393606882939854645 20645477 70 18120926463809821847 21452121 199 18334283254678445602 21634736 98 18044109968614059982 21731228 192 10087629416668196302 21731516 1 18342177756370722343 2255824 54 18121785194663891981 23402539 116 18410295779404638078 23419403 2 14715292473040271160 23530152 11 17472137757144279164 23557571 272 18198324179369638770 23728640 28 17545032706585633587 3060560 45 17612304560542487037 59682541 52 17979884376796238983 7364860 26 18198339765383956009 81228 2 17981030930103275280 90525 40 17180534672261433728 94968 8 18264209278190646911 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 325.89 5.76 3.24 1.28 3.42 0.78 -0.04 -5.5 1.03 -1.46 -0.1 0.09 0.17 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 662.304 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 18 14 2 16 7 13 8 10 17 3 11 6 9 15 5 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 1.45 10 -0.15 11 -0.15 12 0.1 13 -0.15 14 -0.15 15 0.52 16 0.2 17 0.18 18 0.42 19 0.15 2 -0.08 20 0.15 21 0.15 22 0.15 23 0.4 24 0.4 3 -0.65 4 -0.65 5 -0.7 6 -0.34 7 -0.9 8 -0.34 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 5 2 6 8 15 16 rings 6 9 10 11 12 13 14 rings 17 0 0 0 0 0 0 0 1 2