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ncbi.nlm.nih.gov 2012.05.21 0410D88D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 66.4702 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.862 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17762056941262558571 10074138 170 18048008819059493857 102385 1 17979075985608069102 10411042 1 18338799021542379771 10670039 82 18336840723589559862 10937287 8 17545600054638625045 1100329 8 18409730639044750145 11056379 131 18338242553037434678 11115154 58 17772438315403369461 12166972 35 17749671891387655582 12236239 1 17676483969738115286 12516196 113 18337952401805163098 12788726 201 18261948549034426267 13140716 1 18410012147700431593 13782708 43 17846225419562007238 138480 1 15384436107130184945 13911987 19 18189345721889148830 14508225 48 18341043103758491021 14556957 393 18263102014336696428 14955137 171 18266463289701778731 15081414 286 18124034791038009080 15198563 99 18411987935641017716 15961568 22 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6695519 79 17550677612701210721 6700243 42 17914646945461940798 77188 2 18338518672010637525 7808743 9 18193841436583888488 9658208 31 17910117915185581308 9981440 41 17615690630996266369 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 519.89 10.63 6.76 1.03 9.31 14.91 -0.03 -13.54 -0.76 -5.86 0.77 0.45 -0.51 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1134.705 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 278.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 16 12 11 19 17 10 13 22 7 18 21 2 3 6 4 20 24 15 14 23 5 9 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.56 11 0.27 12 0.27 13 0.11 15 0.14 16 0.72 17 0.31 18 0.37 19 0.37 2 0.31 20 0.28 21 0.28 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.9 37 0.36 38 0.15 4 -0.71 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 6 -0.57 7 -0.62 8 0.26 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 3 cation 1 3 donor 1 4 acceptor 4 5 6 7 16 cation 5 2 4 13 14 15 rings 6 1 5 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 3 8 9 10 11 12 rings 6 6 7 13 14 16 17 rings 27 0 0 0 0 0 0 0 1 1