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0.4344 0.4758 -0.6672 -0.9217 -0.5141 -0.462 -1.7855 0.5052 -1.458 -0.0364 0.1372 0.9946 -0.2649 0.9149 0.0381 0.4196 0.1071 1.2393 -0.4559 0.6557 -0.3735 1.1835 -0.5117 0.3079 0.7238 -0.3054 0.2433 -0.664 -0.7979 -0.9323 -2.4276 -2.3666 1.4725 -2.3777 -1.0318 -0.9129 0.4245 0.8873 -0.8342 0.7379 1.8982 1.2805 -0.1297 1.7993 1.1383 1.9258 -1.1202 1.0284 -0.802 1.8243 -1.2137 1.1484 -0.6789 0.2958 -0.575 -0.4057 -1.7 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341CD5500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18261110759939490381 10299344 5 18413670205648059770 10580692 12 18412545409542465901 10666366 153 17458338629129257983 11409948 35 18260825951794078899 11638347 137 18335986450235789369 12013929 2 18334292047083226693 12089408 11 18202566207558267401 12107183 9 18202564003369788356 12144603 126 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18263086668983789763 24893992 56 17989207092863961947 335352 9 18410859876035076214 335507 130 17632294575863392343 3525247 94 18341044225547308975 437795 160 15985093150886447671 437795 51 17458344122034227378 439807 62 18186803565854853270 4625314 4 18334573569088325855 5381727 24 17703789237486490359 6081469 158 18333447647543467365 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.74 32.83 2.7 1.11 40.3 0.45 0.16 -16.47 -2.91 -5.91 -0.2 0.53 0.26 -1.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1341.649 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.1 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 24 12 99 19 92 80 79 58 74 55 82 53 68 88 70 5 84 43 108 107 109 86 81 93 39 91 44 59 100 17 103 77 13 95 94 69 14 83 64 71 56 34 29 63 75 9 25 7 15 90 40 66 67 30 3 105 111 85 98 48 54 104 47 61 4 22 50 57 102 27 41 31 87 65 72 2 96 46 110 16 23 38 45 52 36 11 6 97 89 32 18 28 51 21 49 101 78 33 73 37 62 8 60 76 26 42 20 35 106 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings 33 3 3 0 0 0 0 0 1 3