6549 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 8 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 2 21 3 5 6 4 12 13 7 14 15 16 17 18 11 19 8 20 9 10 22 23 24 25 26 27 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 3 5 6 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 26 27 28 29 2.5076 1.883 0.3689 -0.4866 2.5075 2.1411 -1.9254 -2.9016 -4.3257 -2.6098 2.841 -0.0094 0.2328 -0.3903 -0.1374 2.2879 3.601 2.1479 1.7142 -2.1827 2.1069 -4.5922 -5.0055 -4.4864 -3.1266 -1.5505 -2.9756 2.9549 3.3104 -0.9774 -0.4122 -0.715 -0.1797 -1.1429 1.08 -0.5861 0.089 -0.3726 1.4061 1.8107 -0.315 -1.8028 0.906 -0.5931 -2.2162 -1.0598 -0.7622 1.6101 -1.5444 -0.5717 -0.5032 0.3604 -1.3298 2.2142 1.6655 1.3876 2.879 1.3791 -1.4002 -0.2342 -0.3439 0.8095 0.9608 -0.2757 0.6467 0.0107 -0.1177 -0.6568 0.6008 -1.2958 -0.4294 0.9086 1.7628 0.915 0.945 1.9218 -1.1263 1.0956 -2.1882 -1.1713 0.3282 0.3893 -0.1283 -0.7108 -1.6897 0.4489 1.4764 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000199500000007 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.2723 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12162725 195 18410008814969151665 12616999 72 17561084751791022415 12932764 1 18261119555969079259 14325111 11 18333730213114297201 14344429 50 18408603643672800986 14390081 3 18259703397972234169 15775835 57 18201156675540886829 17041 50 18269282270269465972 170605 34 18341050834509674032 18186145 218 18408889503705508969 19973954 147 18335424547368625989 20606313 2 18341893021419258793 20645477 70 18272653433124038087 20653085 51 18341340976857027713 20671657 53 17987533506710878110 21524375 3 17981886655635610376 21947302 44 18408321116054744976 22096605 113 18342454902052196633 230 275 18041283244008432124 23557571 272 18190754217853435859 3248919 1 17775287144812296067 57812782 119 18333728001084898387 8030462 33 17822018583652446963 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 6.67 1.51 1.02 4.8 0.57 0.11 0.69 0.18 -0.96 -0.08 -0.54 -0.15 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 410.188 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 139.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 7 41 12 38 13 39 29 20 50 44 34 9 16 52 28 17 30 32 33 5 42 26 10 36 18 35 15 27 8 31 37 21 2 23 24 46 11 40 22 48 19 3 49 1 47 45 14 51 25 6 43 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 10 0.14 11 -0.3 19 0.15 2 0.42 20 0.15 21 0.4 28 0.15 29 0.15 4 0.14 6 -0.29 7 -0.29 8 -0.28 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 1 donor 1 11 hydrophobe 3 8 9 10 hydrophobe 11 1 0 1 0 0 0 0 1 1