127995 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 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 4 1 1 2 2 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 4 11 24 11 5 7 10 7 8 9 13 14 15 16 17 18 19 20 21 11 12 22 23 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -0.4374 2.3604 3.6586 -0.5955 0.1847 -2.9058 -1.7784 -3.2581 -2.5019 1.3215 2.5761 1.3757 -3.7911 -1.5423 -2.0346 -2.4829 -4.1777 -3.4365 -2.1139 -1.7662 -3.3822 0.4892 2.288 3.1761 -0.8224 -1.3736 0.2092 -0.5836 0.0876 -0.0995 -1.1197 0.143 1.22 0.6344 -0.1599 1.8645 -0.4953 -1.3153 -2.0745 0.699 0.7352 -0.8024 1.062 1.7826 1.8673 2.4899 2.2867 -1.9182 -1.3948 0.6689 -0.3208 -0.1466 0.6075 0.3711 0.5235 -1.099 1.0306 0.0909 0.1071 -0.4385 0.8834 1.5757 0.0515 -1.6353 -1.1678 -1.6218 2.0423 0.4491 1.1215 -0.477 -0.8463 0.6906 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001F3FB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.167 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 14562531825077007125 124424 183 17967807223956581377 12932764 1 17530962514177888747 14144814 61 18409731742080530106 14325111 11 17775006769146597161 14993402 34 18272650147215151988 15775835 57 17967533458820732857 16945 1 18408042900815566297 17834069 15 18262801748556233161 207724 885 18334298638861052593 21130352 189 18187078460018721509 23402539 116 16559024974584741633 23552423 10 18191587651603392227 3248919 1 18412545422437832979 5084963 1 18412537721925468105 57812782 119 13830130572579376362 63268167 104 18260265243850191113 74978 22 18337390538525199883 8030462 33 18272088331096244881 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 219.38 5.51 1.4 1.04 0.6 0.34 -0.18 0.16 -0.18 0.29 0.1 -0.63 0 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 423.647 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 24 18 4 14 20 12 8 3 10 23 16 19 13 2 15 11 5 9 6 7 21 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.63 10 0.19 11 0.71 12 -0.3 2 -0.65 22 0.15 23 0.15 24 0.5 3 -0.57 4 0.74 5 -0.38 7 0.1 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 5 1 1 anion 1 2 acceptor 1 3 acceptor 3 2 3 11 anion 3 6 8 9 hydrophobe 12 0 0 0 0 0 0 0 1 1