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Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 94.4055 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.144 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17027697513882863363 10622 236 18129651994687846443 11049842 53 16627174779284475510 11476731 47 18261958556350287205 11505856 67 16526127870508267820 12788726 201 17704353282092121151 13540713 5 18059022670337896633 13782708 43 14620526644016510805 15082195 135 18339918311467868394 15131766 46 18339941388934825329 15250474 111 17916583125235668499 15324884 4 17096391517093860329 15328829 1 17917417736017317142 15444296 8 17762339115758620366 15705408 1 18193575384686837942 15840311 113 18189059699417745117 17809404 112 16877948251990094731 19304671 126 17388222738646397485 19319366 153 18201148979376106902 21033648 29 15719665584605747656 21424621 283 15575254529708447453 23522609 53 17987818353680301041 24771293 8 18270117887003117034 249057 25 18272937115719265800 255183 451 18197494026885539166 3504750 166 17187558348335338690 404807 14 17976254634781294007 4149490 64 18260828211664477179 6058803 2 18057900060223190961 6086070 43 17753876234483156710 6371009 1 18410007780130538112 6700243 42 15984836929848510457 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 752.82 16.45 6.2 2.6 16.1 5.31 1.34 -1.9 -9.98 -15.44 -1.65 5.03 -1.47 -5.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1629.534 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 414.4 Conformer RMSD 7 2012.11.26 1.6 Diverse Conformer ID List 6 2012.11.26 1 2 108 113 68 173 161 60 24 84 213 215 250 200 122 205 230 50 196 130 19 174 41 142 4 52 237 21 172 71 149 221 120 182 59 152 75 246 124 239 110 153 43 217 248 170 234 199 210 158 143 95 51 185 159 231 49 184 202 128 135 81 115 188 140 207 148 192 198 209 129 229 211 254 45 251 35 244 76 31 42 177 107 88 212 224 14 102 121 3 80 175 139 219 249 164 90 8 116 26 77 133 114 227 67 30 155 33 186 154 93 28 111 98 131 232 176 44 15 109 146 22 53 150 36 193 56 37 27 29 100 157 40 70 74 123 79 61 168 238 190 66 162 208 25 145 101 218 91 203 138 204 117 38 106 194 226 136 10 92 245 183 156 16 78 17 23 104 125 160 225 178 242 58 6 191 69 163 137 181 11 171 180 214 223 132 253 228 5 99 89 96 119 147 165 83 72 47 63 85 240 197 54 64 82 144 48 167 62 13 166 236 233 105 141 252 235 187 201 34 94 97 206 189 18 243 247 222 112 169 39 220 86 7 118 195 103 179 32 65 126 12 57 9 241 20 46 127 216 134 55 73 151 87 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.19 10 0.06 11 0.14 13 0.3 14 0.3 15 0.57 17 0.3 18 -0.14 19 0.57 2 -0.57 20 0.3 21 -0.15 22 -0.15 23 0.36 24 0.18 25 -0.15 26 -0.15 27 0.19 28 -0.18 29 0.57 3 -0.57 31 0.33 32 -0.3 33 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 5 -0.66 54 0.15 55 0.15 59 0.15 6 -0.66 60 0.15 61 0.37 62 0.15 63 0.27 7 -0.73 70 0.15 71 0.36 72 0.36 73 0.15 74 0.15 75 0.15 8 0.03 9 -0.99 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 31 34 35 hydrophobe 5 5 10 11 14 15 rings 5 8 28 30 32 33 rings 6 18 21 22 25 26 27 rings 6 30 33 36 37 38 39 rings 6 6 10 12 13 16 17 rings 39 3 1 2 0 0 0 0 1 2