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ncbi.nlm.nih.gov 2019.06.18 50.772 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18264480699334836731 10050765 1 18410575055806576850 10411042 1 18266179628507534715 104564 63 18341891921981269522 10670039 82 18264785423180680348 10688039 33 18337675337743580019 1100329 8 17834110840900228610 11045515 52 18264484173298331839 12156800 1 18125472815182883381 12160290 23 18125973067082299969 12236239 1 14130156578236466247 12293681 4 18189056575900147114 12403259 226 18270959158740794954 12422481 6 18129966532101080771 12730499 353 17688316681547262009 12788726 201 18334848459247357914 13052359 8 18266454309082703936 13140716 1 18195245743979408931 13149001 5 17625843577443999574 13540713 4 18130787833602250850 1361 2 18048028580837843429 138480 1 16320620835897802349 13911987 19 16825052645716830022 14028597 1 17749653173661567762 140371 6 18120380005849945162 14363568 33 17326064343349311929 14713325 29 18410291402310607046 14790565 3 16536798694489532489 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17833548990157377968 3886686 26 17832672740237209818 4058900 60 17619080429718696632 5104073 3 18272364266541239970 59554788 170 18198059394709732060 6086070 43 17901638752702572959 621550 34 17542799607656322821 6669772 16 17766561248841608638 7164475 11 18337114565850118508 7399639 24 17984126330930842112 81228 2 18337944705339404361 9777508 108 18339357461684974112 9925002 15 18189071896053857621 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 508.39 8.29 5.98 1.01 7.7 2.18 -0.07 -1.67 -0.08 -9.74 -0.52 -0.32 0.19 1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1116.589 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 272.8 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 5 4 1 6 7 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 10 0.11 11 0.11 12 0.27 13 0.47 14 0.09 15 0.09 16 0.47 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.84 38 0.4 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.6 6 0.37 7 0.37 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 cation 1 5 donor 6 10 11 13 14 15 16 rings 6 14 15 17 18 20 21 rings 6 19 22 23 24 25 26 rings 6 3 4 6 7 8 9 rings 26 0 0 0 0 0 0 0 1 3