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Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.481 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334570291828046576 10087517 78 17167858630818275637 10638233 991 16343703269920258424 11315181 36 18343586248826844745 11719270 70 18342735191850620182 12091667 2 17894633660777994131 12166972 35 18271809055354442841 12236239 1 17632298960597356515 12516196 113 18272651255185287273 13288520 33 12319734774652093697 13533116 47 14332859149556932758 14123256 10 17703790323031573265 14170010 4 18343300396592995032 14251752 14 18409444773830104575 14251757 52 17167872997684093948 14251764 18 17846501439591764360 14251764 46 17489870440443452050 14933364 13 18408041814294439309 15183329 4 18187363199217835665 15849732 13 18411701002061125132 18681886 176 18343013432716177763 19489759 90 17675926495724831121 200 152 17918274238875337921 20157964 124 18343867719286963838 20281389 69 18335419079901579960 21150785 3 17131829893337736541 21236236 1 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0.03 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 827.075 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 227.1 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 64 53 54 84 50 46 59 69 62 71 58 77 81 12 91 78 75 52 94 11 82 93 16 73 15 26 90 63 47 89 36 49 30 9 21 17 72 79 2 39 83 13 57 68 18 27 55 42 87 40 19 92 32 34 14 74 43 35 85 22 24 86 33 20 88 48 8 66 3 67 7 41 70 5 10 56 38 51 45 60 80 44 29 28 37 25 76 4 65 23 6 61 31 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.81 14 0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 29 0.36 3 0.54 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 cation 1 2 cation 1 2 donor 6 1 8 9 11 12 13 rings 6 15 16 17 18 19 20 rings 6 2 3 4 5 6 7 rings 20 2 0 2 0 0 0 0 1 1