5910 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 8 8 7 7 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 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 12 12 12 13 14 15 15 15 8 10 10 11 14 15 13 14 6 7 8 16 9 10 17 11 18 19 20 21 12 22 23 13 24 25 26 27 28 29 30 31 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 7 8 16 1 1 6 5 10 9 17 2 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 -2.0773 -3.8461 2.711 3.9011 -0.4831 -1.857 0.535 -0.82 -2.3913 -2.7213 1.9334 -3.8293 2.6612 3.8984 2.3852 -0.0912 -1.8552 0.3223 0.4749 -0.0791 -0.9396 -1.7756 -2.341 -3.9631 -4.5337 -4.1074 2.3768 4.7202 3.1951 1.4608 2.2677 1.8281 0.6046 -0.7151 0.9564 0.1312 -0.5212 -0.5651 1.5317 -1.1849 0.6636 -0.1059 -1.645 0.9138 -0.0373 -1.855 0.211 -1.2265 -0.3854 -1.6509 2.2649 1.6162 -2.058 -0.5054 -2.2109 -0.8086 -2.3011 1.6265 -0.3091 -2.031 -1.6459 -2.7273 0.2928 1.0832 0.4821 -0.3677 0.1415 0.2559 -0.744 -0.3238 -1.0049 0.61 -0.4379 -0.8317 -0.9546 0.4929 1.3061 1.1669 1.0952 -1.8054 -0.6039 0.0086 -1.4092 -1.249 -1.8642 0.0957 -0.8445 -1.6638 -1.7148 1.1416 2.0188 1.8494 0.6586 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000171600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.5492 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18273217486567302741 12251169 10 18335986380751616256 124424 183 14418119734617958190 12932764 1 18408888399677478276 13296908 3 15285358405581374558 13764800 53 17060624373661568883 14144814 61 18040999518595329056 14445660 50 18202009815159966641 15375358 24 15140671505887476414 15375462 189 18409451392464476313 15669948 3 18272930527033367303 15775835 57 18341618105136807248 16945 1 17821733853158961438 17844478 74 15267349538863305850 18186145 218 17603308158866792938 19050596 39 18408886239345741368 19422 9 18413107260242845742 200 152 18187634834255640006 20279233 1 15841550760480346686 20525323 117 18411702075628803933 20559304 39 18188216412041393012 20645477 70 17241028947318214650 22445834 79 18115025186859973850 23402539 116 18409442600587202533 23557571 272 17561093539426154212 23559900 14 17632305518870032070 23598294 1 18202278113161481171 26918003 58 17385445427175363449 474 4 17898573335305151804 57096353 35 18334861670582259758 57812782 119 15719390654847374942 603831 33 18338226163094034654 7097593 13 18048026385702801586 7364860 26 18267590104963870790 7615 1 18335691711524505146 77492 1 18408322194070242350 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 286.99 7.4 1.7 1.09 0.94 0.09 -0.04 0.67 -0.43 -0.54 -0.11 -0.14 0.23 -1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 600.475 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 167.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 13 11 9 14 2 10 19 3 7 15 4 8 12 5 17 6 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 14 1 -0.43 10 0.66 11 -0.33 13 0.08 14 0.04 15 0.26 2 -0.57 27 0.15 28 0.15 3 0.05 4 -0.57 6 0.06 7 0.18 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 12 hydrophobe 1 2 acceptor 3 3 4 14 cation 5 1 5 6 8 10 rings 5 3 4 11 13 14 rings 15 2 2 0 0 0 0 0 1 2