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2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430B34E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 80.566 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.896 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18259706688455428733 10669705 162 18263067843861478837 10669705 251 18187931741261446427 10692045 39 16773806856876802431 10864689 126 18042401331744998555 10883706 89 17986407607157418057 10981352 41 18260829362530822931 11399510 152 18201431502225086281 117089 54 18123756348905081574 12047536 79 17775005639644681681 12342043 65 18336541604391168836 12422481 6 18337391647217963519 12623949 98 18115031916899809428 12633257 1 17774441728088045317 12661589 4 17387431222870043251 12717326 69 18199753720596101935 13383668 262 17172395391455978943 13533116 47 18273214196664370100 13782708 43 18408040698019680439 14251764 30 17676480627514372912 14739800 52 12823022971823042663 15082195 135 11530754903660935628 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18040442065946890939 7970288 3 16733529598779202673 86090 222 18186522098608618170 9831232 110 18186520982143701175 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 560.16 19.42 3.93 2.26 20.84 2.31 0.3 11.89 10.36 -8.43 -0.15 0.25 0.21 4.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1203.783 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 305.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 17 19 166 130 127 121 162 143 113 152 107 128 164 135 91 96 157 29 145 46 119 3 111 98 8 167 67 110 54 148 126 154 49 47 13 34 74 64 131 139 142 89 137 69 45 149 52 100 120 140 59 73 82 6 72 105 158 102 99 124 94 50 22 9 160 84 26 79 103 163 5 122 35 92 70 18 134 42 51 150 141 88 39 83 116 136 159 97 12 138 44 28 41 101 146 104 165 2 80 108 153 21 112 16 53 156 169 170 10 65 109 38 4 168 151 11 95 86 31 33 36 58 118 55 114 76 30 90 24 85 75 133 129 144 147 7 57 77 32 125 63 37 48 68 155 15 20 106 43 61 117 23 93 87 27 40 132 78 161 66 62 60 81 115 56 71 25 123 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.57 10 0.44 13 0.31 15 -0.15 16 0.54 17 -0.15 18 0.4 19 0.16 2 -0.57 20 0.4 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 -0.15 28 -0.15 29 -0.15 3 -0.73 33 0.37 4 -0.73 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.4 52 0.4 6 -0.62 7 -0.9 8 0.3 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 8 11 12 hydrophobe 6 14 22 23 26 28 29 rings 6 5 9 13 15 17 19 rings 6 6 18 20 24 25 27 rings 29 0 0 0 0 0 0 0 1 4