54590634 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 47 48 49 50 51 52 53 54 8 8 8 8 8 6 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 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 22 22 22 23 23 23 6 19 8 47 19 24 54 24 8 11 25 9 13 16 26 12 27 10 28 29 14 30 31 15 32 33 13 18 34 17 35 36 19 21 37 38 39 20 40 41 42 43 44 22 45 46 23 48 49 50 51 24 52 53 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 8 11 25 1 1 7 9 13 16 26 3 1 8 2 12 6 27 2 1 12 8 18 13 34 7 2 1 15 11 19 21 23 48 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 47 48 49 50 51 52 53 54 0.2127 -0.0225 1.3232 7.0326 5.4527 0.615 -4.2738 -0.4311 -4.7012 -3.8997 1.9691 -1.8038 -2.8441 -3.8972 2.4702 -5.1945 -3.1611 -1.8985 1.3143 -1.6924 3.7339 -1.0203 4.9267 5.7896 0.7253 -4.4146 -0.4841 -4.6347 -5.7596 -2.8691 -4.3077 1.8805 2.5775 -2.6539 -4.9347 -3.444 -6.2361 -4.9218 -5.144 -3.2252 -3.698 -1.3511 -2.9226 -1.4705 -1.6092 -1.141 -0.6969 3.9398 -1.0418 0.0253 -1.5233 4.6753 5.5037 7.6185 0.156 -3.3308 1.9682 0.25 0.0765 -1.0536 -1.2839 -2.1306 -0.0912 1.2014 -1.4117 -1.7263 -1.6899 1.7567 -0.0599 -2.4797 3.0864 -1.3904 0.8408 3.0969 0.3529 4.4504 -0.5376 -0.0504 -0.8315 -1.0008 -2.3528 -0.3696 0.1284 1.0266 1.9668 -2.0087 -1.956 -1.9624 1.8853 1.026 -2.2217 -3.3303 -2.8084 3.369 3.8626 -2.1256 -1.3945 -0.402 2.8127 2.3474 -4.0088 1.3919 4.7679 4.3985 5.2143 -1.5842 -0.526 0.5752 -0.4704 0.6254 -1.3574 0.0242 1.6519 0.1965 -0.0991 -0.028 -0.9803 -0.7698 -0.3823 0.4823 -0.3756 0.658 -0.7217 -0.3602 0.8504 1.9476 -0.8983 0.4196 -0.8298 0.5889 -0.6559 0.4842 1.267 0.947 -1.1017 -2.0405 -0.7879 -1.0982 -1.442 -1.2969 0.3449 -1.414 0.9902 1.3349 -0.1397 0.2747 -1.4045 1.9085 0.2903 2.5468 2.3264 2.1417 -0.6347 0.9991 0.4475 -1.0779 1.6362 0.2697 -0.0123 -0.4609 -1.5883 0.7407 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0340FCAA00000040 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.9897 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.804 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 18342173367056895320 10291535 26 18411705374348329811 11646440 116 18339087080988584307 12104220 1 18410005504014045188 12166972 35 17895756330463378549 12403259 226 17975135658525567855 12403260 363 18263646319620787535 12788726 201 18337971085387199964 12838862 33 18338504241559138213 13403585 85 18343578564592353304 14251764 38 18343300400962146832 14251764 75 17480591443022440737 14394314 77 18270122289107575641 14466204 15 18261107461399046510 14765038 42 17843982350926107481 14931854 50 18337945685272462845 15419008 47 17846495941891636552 16120349 21 18046054966377303322 17349148 13 18187368739678038068 17818456 19 18335986441223965548 18336668 15 18187086178238632461 19489759 90 18411981373078454306 19930381 70 17764308736611263247 20765182 40 18339351985934130576 20775438 99 16974745107242192999 21236236 1 18411702062902222572 23402539 116 18411696612393733799 23419403 2 17060044978099231689 25147074 1 18041293140367703764 373842 8 18267860778251501768 392239 28 18341900696768695969 4325135 7 12895081733923672266 469060 322 18339944674604730147 5283173 99 18202283559380232408 57527585 103 17387725823467102051 7226269 152 18408884040312085448 9965369 4 18260823757513943186 9981440 41 18334581200797279803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.56 12.46 4.08 1.22 16.93 3.85 0.31 -1.24 0.06 -5.33 1.04 0.12 0.02 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 918.168 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 64 233 30 283 138 120 248 207 206 18 94 239 56 147 9 282 54 105 284 108 173 253 72 67 61 260 172 21 266 89 256 152 127 99 132 261 294 254 221 230 59 42 271 231 187 265 19 145 78 62 216 106 268 177 155 129 45 202 237 217 241 212 291 83 184 71 103 259 295 26 238 292 215 277 47 193 164 203 93 174 92 150 4 210 46 296 200 20 32 272 86 186 37 281 133 118 275 242 102 165 131 276 269 149 87 250 224 288 249 190 110 109 36 41 219 114 196 222 43 81 146 175 80 290 50 274 263 246 234 69 151 244 285 66 1 279 289 168 195 218 119 245 262 117 183 255 29 130 169 126 125 77 270 280 31 85 287 205 267 82 228 208 112 158 191 116 258 97 194 111 163 188 198 48 181 68 251 243 167 28 182 148 58 170 273 257 293 252 74 3 185 11 24 199 153 229 192 141 98 63 60 84 27 220 35 6 113 264 121 44 278 73 25 211 79 75 10 122 65 34 135 144 95 247 189 8 201 209 236 142 104 57 160 124 100 225 227 134 90 204 178 179 76 55 180 156 154 15 162 139 40 33 226 91 137 14 286 52 115 235 101 51 166 88 197 49 136 23 96 240 16 223 123 22 107 213 214 5 143 128 17 171 232 7 12 176 38 140 53 13 39 159 70 2 157 161 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.43 11 0.14 12 -0.28 13 -0.29 15 -0.12 18 0.14 19 0.71 2 -0.68 21 -0.29 23 0.2 24 0.66 3 -0.57 34 0.15 4 -0.65 47 0.4 48 0.15 5 -0.57 54 0.5 6 0.28 7 0.14 8 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 24 anion 5 1 6 11 15 19 rings 24 3 2 1 2 2 0 0 1 1