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0.0409 0.5962 1.3274 1.5507 -0.7536 0.4957 0.7009 0.4058 -1.9383 -0.3953 1.4615 -0.5857 -2.267 -2.2738 1.3735 1.4503 -1.7858 -0.8037 0.2392 0.0534 -0.1588 -0.6083 -1.1311 -2.3379 1.8928 0.8749 2.1496 2.5501 -1.6162 0.9753 -0.2077 1.4945 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430A1F100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.64 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12236239 1 17988920055867803093 12403259 226 18045499708176857254 12403259 415 18187364290392684325 12616971 3 17775281634474575007 12730499 353 18342183310280667088 13140716 1 18409168809650486506 13533116 47 18272650138651974224 13540713 4 18264220252074941314 13782708 43 18335709295068458666 13955234 65 18413668020274493480 14170010 4 18271801299312645866 15081414 286 18411142467060335633 15196674 1 18335143081393040291 15799311 1 16917073273921960551 15840311 113 18339924814961737997 17844677 252 18341334384019190973 20028762 73 18130217160522958079 20554085 129 17631152256613277152 21033648 29 17749102262512091069 21859007 373 17532632565061731380 22149856 69 18263102006316213737 22182313 1 18261962932874449923 22393880 68 18041838403334225287 23559900 14 18113907035026627862 3411729 13 18410850002253494088 350125 39 18409169875060234290 484989 97 18263098694306350658 495365 180 18059849584976486618 5104073 3 18409173182095538193 513532 50 16917344853858412448 5912855 24 17844516902408016239 59755656 215 18409730656456455236 633830 44 18339916014003230525 7495541 125 18335707075028958090 9962374 69 18200864111164833958 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.62 15.19 3.48 1.37 14.41 0.51 0.05 1.69 0.43 -6.85 -0.48 0.59 -0.1 2.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1269.721 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 88 20 17 54 46 33 110 4 69 68 27 81 42 106 101 37 103 102 107 50 63 91 89 74 56 90 44 104 24 73 30 2 26 58 80 60 67 19 45 53 41 31 38 92 6 51 114 112 47 43 87 9 111 84 97 75 28 15 16 70 77 78 14 86 62 72 65 40 13 35 83 79 100 3 64 52 109 10 22 59 66 49 113 48 23 18 8 95 98 12 71 11 76 32 5 96 36 34 7 21 99 25 105 57 55 108 85 82 93 94 29 39 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.56 10 -0.62 11 -0.62 12 0.54 13 0.28 14 0.28 15 0.28 16 0.37 18 0.27 19 0.27 2 -0.68 20 0.28 21 0.11 22 0.41 23 0.23 24 0.04 25 0.41 26 0.47 27 -0.15 28 -0.15 29 0.16 3 -0.68 30 -0.14 31 0.14 4 -0.68 45 0.36 46 0.15 47 0.4 48 0.4 49 0.4 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.9 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 cation 1 7 donor 3 5 8 24 cation 3 6 10 22 cation 3 6 11 25 cation 3 9 10 26 cation 5 1 12 13 14 15 rings 5 5 8 21 23 24 rings 5 7 16 17 18 19 rings 6 11 25 27 28 29 30 rings 6 9 10 21 22 23 26 rings 31 5 5 0 0 0 0 0 1 1