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0.9429 -0.1404 -0.0187 -0.1228 0.4085 -0.625 1.1393 0.4374 -0.5959 1.2165 -0.0646 0.9521 0.6197 -1.5232 1.5285 -2.0191 -1.6856 0.8923 -0.7812 1.0113 -0.5863 -2.3976 1.6785 -0.5905 -2.1951 1.8893 0.2259 -0.9551 0.802 -1.0374 2.0997 -0.9834 1.7837 0.2265 1.7275 -0.0725 1.3987 1.5776 -0.067 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039671C000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.4333 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.127 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18261388894223904314 10280341 67 15553061927358512315 10411042 1 18410009897765471664 11135926 11 18054775446036340364 11456790 92 17916883395779915243 11672396 167 18341323488268059655 117089 54 18126578821107964614 11719270 70 17346328119875511855 11963148 33 17981035633377385702 12107183 9 18202006555844271759 12166972 35 18040436577553667774 13150687 139 10665227012988220872 13248334 5 18193275424071566796 13533116 47 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9962374 69 18271236222353894566 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.55 25.29 4.42 1.16 22.28 2.61 0.11 -32.43 -7.24 -7.07 -1.28 -0.8 -0.3 -2.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1282.698 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 10 21 27 22 32 13 36 14 8 15 29 24 7 31 4 12 38 39 33 37 26 19 34 16 35 28 25 5 20 6 11 9 3 17 18 23 30 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.03 22 -0.18 23 0.12 24 -0.15 25 -0.15 26 -0.29 27 0.08 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 0.28 4 -0.36 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.51 50 0.15 51 0.15 55 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 23 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings 31 3 3 0 1 1 0 0 1 4