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PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 16244338926988365426 105312 117 17613446545539514660 11069576 57 17408224220101148207 11331351 85 18272377464601271793 11386260 185 18046323479321433135 11578080 2 18272077314569363984 11809386 21 18189616030478280458 11991303 11 17755302266741678101 12166972 35 18199187468149913163 12293681 25 18126253468248894100 12553582 1 18259706709091469755 12788726 201 18042679512090675913 133893 2 17904505217658746417 13540713 4 18128800981710120336 13690498 29 18270410386954914270 13911987 19 17538312887434847948 14068700 675 18260544511730566038 14251751 93 18046076956287611498 14347332 77 18337112259674551202 14508225 48 18409446994376098229 14955137 171 18190485859975801729 15042514 8 18338807701818945825 15420108 30 17114922943735546104 15664445 248 18266185117876334564 17349148 13 17702394034171137675 17492 89 18124596650798322099 17539 30 18264208023801856964 1813 80 18338797922030394923 18222031 100 18340484568577990235 19301676 85 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-0.2 0.35 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1144.207 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 283.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 72 88 13 47 35 66 50 34 97 70 55 27 49 33 96 31 38 86 24 82 59 60 42 40 29 19 65 79 45 95 22 62 16 7 81 4 28 14 56 3 84 76 51 10 48 20 37 91 52 53 32 11 17 94 26 83 67 64 61 8 93 36 25 87 46 9 89 43 75 58 77 23 85 30 92 63 39 69 44 15 21 80 12 54 5 2 71 41 68 6 18 57 90 73 78 74 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.23 20 0.08 21 -0.15 22 0.16 23 -0.15 24 0.66 25 0.66 26 0.06 27 0.06 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.62 6 0.43 7 -0.14 8 -0.14 9 0.17 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 5 9 14 21 22 23 rings 6 7 10 12 15 17 19 rings 6 8 11 13 16 18 20 rings 27 0 0 0 0 0 0 0 1 1