20923143 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 45 46 16 8 8 8 8 8 7 7 7 6 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 1 1 1 2 2 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 16 16 17 17 18 20 20 20 21 22 22 22 23 23 24 24 24 25 25 26 27 27 27 3 4 8 12 14 27 15 18 10 15 18 20 32 19 26 11 28 29 13 16 13 14 30 21 17 21 31 19 23 19 22 33 34 35 24 36 37 25 38 39 40 41 26 42 43 44 45 46 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 45 46 -3.5594 -3.8304 -3.0622 -4.8627 1.6985 3.1147 2.0989 -3.5306 4.79 1.0873 -0.2208 -2.3853 -1.1701 -2.651 2.283 -0.4865 3.3844 2.985 3.8022 -2.2807 -1.7015 -2.5805 4.0086 -3.3669 5.0512 5.3979 -4.0129 1.4471 0.9488 -0.9471 0.2451 -4.1933 -1.6518 -1.7302 -1.8357 -3.149 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PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 13398644861058214970 10670039 82 18271540770644330396 11221954 11 18129672872022329269 12596602 18 17749664216317838856 12633257 1 17603305946784393750 12788726 201 18118427238929051481 12892183 10 18335421296373834002 13140716 1 17761502782146083046 13965767 371 17898855638656331068 14251764 38 18342174410654716648 20715895 44 18189607264201869181 20764821 26 17911789477344023712 21065199 12 18113896100214478658 21864079 5 18130229250654766612 22749437 52 18409732828744439085 23379529 103 10953735557013190376 23559900 14 18113911420146812630 3380486 145 18269002058493895951 3886686 26 17750786658328317283 392239 28 18268152143840510457 46194498 28 10807647943644794898 469060 322 18195833948709796481 5081480 168 16914571820676122996 5104073 3 18114175350434774530 59444896 2 13410674601172876055 6036956 94 18268143343596244629 6328613 192 18336554824775168846 9981440 41 18342168930519215611 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 515.21 10.85 4.25 1.76 7.49 3.88 -0.05 4.42 3.7 -4.44 1.87 -0.85 -0.22 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1097.846 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 289.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 270 114 257 174 33 249 166 62 234 81 276 278 268 143 213 231 289 27 253 242 163 101 20 159 195 99 88 156 34 248 272 168 135 262 53 256 200 204 240 161 170 190 133 271 235 125 123 214 228 164 41 285 151 148 2 172 111 37 85 202 60 173 103 230 222 94 198 78 282 266 158 265 79 131 281 122 283 260 83 251 47 220 61 107 208 277 70 157 109 223 129 216 177 138 199 8 63 116 224 279 128 119 183 120 165 15 206 275 203 178 286 169 67 184 76 192 261 40 233 160 153 188 243 144 182 46 218 244 221 250 154 22 209 149 96 50 201 258 197 14 288 246 175 227 273 80 141 105 26 130 35 134 181 167 139 226 11 65 16 142 179 86 137 171 44 104 115 45 25 241 72 7 185 24 247 211 19 193 110 245 18 284 186 269 42 145 112 98 75 126 113 66 30 274 9 56 89 54 205 77 238 59 84 49 36 287 17 43 57 155 117 147 102 239 108 191 217 264 127 97 162 196 68 124 121 152 48 21 229 55 219 189 29 194 51 132 236 38 254 252 225 210 13 267 39 263 74 118 140 92 69 255 237 136 280 259 232 12 4 93 180 32 90 207 100 82 31 187 23 71 28 64 106 10 52 91 73 176 5 146 150 215 6 3 212 58 87 95 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 1.45 10 0.44 11 -0.14 12 -0.01 13 -0.15 14 0.08 15 0.54 16 -0.15 17 0.09 18 0.54 19 0.4 2 -0.36 20 0.36 21 -0.15 23 -0.15 25 -0.15 26 0.16 27 0.28 3 -0.65 30 0.15 31 0.15 32 0.42 35 0.15 38 0.15 4 -0.65 42 0.15 43 0.15 5 -0.57 6 -0.57 7 -0.42 8 -0.91 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 5 7 15 17 18 19 rings 6 11 12 13 14 16 21 rings 6 9 17 19 23 25 26 rings 27 0 0 0 0 0 0 0 1 1