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Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 18272089362547759704 107951 10 17967816071943516450 11036077 3 18410012139616872919 11578080 2 17343489292062827584 11724838 91 11025805310145269712 11796584 16 15410889695284740542 12011746 2 18413673495587486864 12166972 35 17988360477173871049 12403260 363 10447662309151202474 12788726 201 18130509643590038440 13533116 47 17489871514438613594 13544592 145 18201995560469440328 13914758 101 14764361404960529547 14617045 38 18410578388105086766 14790565 3 18410576137094161905 14848160 23 11384115245488384501 14955137 171 18334581278270064877 15099037 51 18341609338918736454 15183329 4 17418094304223646573 15188451 53 12679468560615948052 15420108 30 16840533881394807345 15475509 8 18341338811819399452 15531645 54 18202563981863173377 15849732 13 18260269663682801309 17349148 13 13398357926966619800 17834072 8 18060419118444892077 19141452 34 18131062779326643862 192875 21 13326577405632561178 19489759 90 13973971999714130875 20681677 155 18261107534503181056 20832881 197 17846494829262465200 20871999 31 18115304626296797962 21285901 2 18271812263810518492 21307412 95 17917165952439921158 21521239 73 17774141509852677255 22079108 93 13695588866854341268 2215653 11 17989487424603840452 22224240 67 17749390365351060003 23402539 116 10375872970085754609 23559900 14 17702936067153617800 3004659 81 18410011019041722494 3009799 131 11240001148793053787 347723 3 15985107418604384539 34797466 226 15574722360925585094 38695281 34 17846494808168002391 4325135 7 12757147987154598432 4340502 62 15864068749948156776 58260988 393 15213575650785376717 59682541 35 10737297856683589788 59755656 215 18272087150386414053 59755656 520 18412258459316156359 6138700 20 18342177717832483558 621550 34 12468622916306762888 6328613 192 18410015459226016901 9996256 80 18271523200001440535 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 436.68 16.11 2.42 1.11 10.98 1.17 0.15 -5.12 -2.52 0.3 0.05 -0.23 0.17 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 876.701 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 259.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 104 68 174 22 199 130 172 12 32 173 44 109 126 129 139 191 160 72 108 106 102 79 31 158 112 85 157 135 57 119 216 145 6 65 193 71 10 23 99 24 148 48 156 192 70 80 51 101 151 188 86 84 98 138 127 124 175 186 43 169 179 34 222 35 162 83 147 95 40 115 11 168 105 209 211 181 81 206 27 177 30 88 142 46 144 52 217 63 29 200 73 16 185 56 196 210 67 91 178 74 25 201 146 182 183 26 97 123 189 111 18 47 107 166 214 121 36 202 114 120 28 118 90 203 208 161 89 194 93 4 132 220 190 213 223 50 42 58 45 64 170 164 37 103 125 221 77 171 122 128 215 198 49 8 62 100 131 219 153 187 76 60 150 7 195 14 197 204 92 55 41 143 38 155 66 82 205 113 17 134 140 87 117 133 154 9 13 136 59 207 33 180 218 96 141 75 212 20 165 19 176 167 184 152 61 78 53 149 159 39 69 94 2 5 110 15 163 54 3 137 116 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 0.18 12 0.46 15 0.34 16 0.32 17 -0.14 18 -0.15 19 -0.15 2 -0.82 20 -0.15 21 -0.15 22 -0.15 29 0.36 3 -0.9 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.51 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 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 cation 1 3 donor 3 2 4 12 cation 3 4 5 15 cation 3 6 10 11 hydrophobe 3 9 13 14 hydrophobe 5 1 4 5 12 15 rings 6 17 18 19 20 21 22 rings 22 0 0 0 0 0 0 0 1 1