53811839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 19 20 20 22 22 23 23 24 24 25 25 26 10 11 14 17 38 17 18 21 43 21 10 12 14 13 18 36 13 27 12 15 16 17 28 14 29 30 31 32 33 34 35 19 20 21 37 22 23 24 39 25 40 26 41 26 42 44 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 1 13 8 27 2 1 12 8 11 17 28 3 1 13 9 10 14 29 3 1 19 18 20 21 37 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -2.5381 -2.3716 -5.776 -3.8688 1.5644 4.9797 3.7516 -2.5294 0.4618 -1.5375 -4.0139 -3.9304 -0.8754 -1.9971 -3.8878 -5.2878 -4.4856 1.5864 2.8718 3.4599 3.8872 3.0883 4.3708 3.6279 4.9105 4.539 -0.9655 -4.417 -0.9152 -2.9943 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Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 14692573199776919710 12107183 9 17840031740995729608 12422481 6 17559970835328511647 12553582 1 18118684306213267418 12633257 1 16630528431720288657 12788726 201 17775567563416975545 13167823 11 18341898463248077528 13533116 47 18411705391259225545 13544653 18 18410852200522680645 13690498 29 18194131724611516444 13726171 33 16558204781981758776 14910302 57 17095512964158824263 15238133 3 14979686463778148882 15250474 111 18201995530046408622 15537594 2 18270972339631410046 17349148 13 18060412495758225135 17857418 61 18131062710512247494 19377110 9 17989198274747548864 193927 3 18339082584147405486 20554085 129 15338565921514104611 20645477 70 18336532868258831782 20693207 138 17821452343659209262 21421861 104 18130518456577722326 22393880 68 17385718058788200234 22907989 373 13262694616370538417 235170 7 17385999593852034166 23557571 272 16660645189266570701 23559900 14 18113616794016618548 23598288 3 17846493695423318997 239999 70 18113620110258573640 25222932 49 17770770522633387222 3004659 81 18341038657992540654 312423 11 18341341011090431624 34797466 226 16805614701960919743 46194498 28 16588604104639888766 5104073 3 17418374722575203107 5486654 36 18266746770670244994 7970288 3 18052815845986067294 960060 61 17604147022014873558 9709674 26 18260827094471144224 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 493.74 13.4 2.91 1.79 1.43 0.45 -0.18 5.56 0.09 -4.42 0.45 2.42 0.26 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1040.835 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 279.2 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 237 104 10 63 227 149 58 71 212 128 25 206 97 176 77 186 190 216 191 158 86 180 107 78 150 214 228 193 199 188 61 70 210 183 230 213 235 131 73 174 148 211 181 96 159 68 117 164 64 205 127 69 38 192 2 139 175 160 232 15 122 29 109 49 179 231 136 92 54 82 225 236 81 111 217 113 171 57 48 116 220 133 207 41 115 233 34 218 144 154 198 43 161 146 162 196 102 11 105 169 53 90 134 141 87 172 101 219 12 153 112 72 170 173 201 184 3 44 209 222 85 83 76 59 142 89 31 46 67 226 94 166 200 187 98 135 106 185 234 137 121 95 30 123 8 26 99 62 204 50 202 36 56 145 42 155 208 51 108 33 35 189 66 103 124 22 147 143 88 118 4 163 21 221 138 7 177 114 20 55 229 37 93 167 65 24 178 132 13 52 126 40 140 129 32 5 100 16 195 215 27 110 18 9 39 151 14 168 194 156 157 84 74 152 17 75 47 91 203 125 165 6 197 79 45 120 28 119 223 19 60 130 182 23 80 224 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 3 6 7 21 anion 4 8 10 13 14 rings 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings 26 4 1 3 0 0 0 0 1 4