54691564 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 35 16 16 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 12 12 13 14 14 14 16 17 17 17 18 18 19 19 22 23 24 24 24 22 10 15 15 17 13 36 20 21 11 20 25 12 21 29 11 15 11 13 16 19 18 16 22 24 26 21 27 28 20 30 23 31 23 32 33 34 35 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 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 5.3136 -3.1314 -1.7173 -4.3237 -2.2611 1.0945 -1.9429 1.381 -1.713 -2.9878 -2.202 2.294 -3.559 3.6081 -2.1411 2.7087 -0.0854 -3.3139 2.7786 -2.4624 0.8672 4.0927 3.6779 4.0245 -1.3612 2.3266 -0.1845 0.3003 1.0804 -3.7188 2.5053 4.0451 5.1061 3.7371 3.5469 -4.6404 2.3481 -1.3833 -3.6299 1.2758 3.6524 -3.196 1.3693 -1.6572 -1.0318 0.2034 0.1875 -0.7221 1.3841 1.2929 -1.9416 0.3717 -3.5451 2.5354 -0.8943 2.5776 -2.7933 1.1205 0.0269 2.4489 1.3286 0.5013 -3.0846 -4.5597 -1.4547 3.4799 -1.7143 -0.1226 2.4346 3.3965 2.4219 2.1656 -1.54 -1.1442 0.3371 -2.1985 1.3865 -0.9005 1.2713 0.8512 0.9986 -0.5357 0.5982 0.3074 -1.0644 0.5308 0.1489 1.0673 1.1423 -0.4187 -0.9893 0.8237 0.2376 -0.7658 -1.5259 1.382 2.1018 2.0775 2.1293 1.2819 1.8019 -0.7662 -1.6381 -2.5382 1.5516 0.9148 2.368 -2.4322 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034286EC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.3637 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.829 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18412538842537385881 10615611 76 16879365613031411724 10670039 82 18119538871587695684 10928967 22 10303815414597654644 10937287 8 18336268937933433009 11059048 146 18269289979667852864 11135609 187 18335132073672189349 11370993 70 18337095817806070784 11434127 23 18272097140570711100 11640471 11 17676472978183199018 12788726 201 18264202694011212787 13402501 40 17840018873189080896 14123250 116 18270684156232462913 14468879 13 17822572707817457049 14790565 3 18055912096810437161 151778 21 17977965487374289809 15475509 35 12388371903891139909 15961568 22 17185876641305802680 17980427 23 17837175252689305450 20465049 17 17623317994802483891 20567600 299 17327158962920050549 21095088 737 18341889718768463933 21860390 5 17621029863860955575 22749437 52 18335977593058494724 22907989 373 18193004935024126222 235170 7 17131833209189671940 23557571 272 18121793982451991542 23559900 14 18270950237994007514 238 59 18130219363592721342 469060 322 17752221727482293651 474 4 18047470015892121203 5048184 11 18336268959387365436 5252454 2 18336561425222225416 526903 126 18412257346412873603 6034566 193 18114756987733235645 6328613 192 18260830406866706498 7808743 9 18188779486570010684 9981440 41 18335686269748746611 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 475 9.51 4.76 1.64 9.25 1.41 0.29 -7.65 3.78 -3.42 -1.12 0.25 -0.77 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 987.039 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.3 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 130 270 24 7 243 263 242 236 202 56 189 254 174 52 123 216 94 226 45 137 99 261 273 22 72 119 215 258 82 131 80 165 26 64 163 39 29 114 89 47 23 17 253 201 188 272 122 143 257 244 220 59 69 199 95 127 164 195 157 126 53 98 8 161 4 269 12 194 251 19 252 148 107 180 204 219 158 117 166 197 40 124 109 70 35 177 25 193 144 101 179 3 178 50 38 41 259 85 28 169 142 211 275 81 136 265 71 66 75 57 147 2 58 268 181 149 248 222 146 170 168 230 6 249 187 234 21 140 237 49 30 192 264 183 203 100 116 37 184 145 238 62 209 208 14 36 46 214 125 256 271 154 231 9 54 96 207 91 65 240 51 10 262 18 172 190 186 55 43 156 111 162 31 27 250 76 185 260 206 221 133 210 235 108 92 153 128 88 232 78 175 120 118 60 198 160 225 150 173 48 86 113 42 13 167 104 182 103 152 15 155 102 228 44 83 84 5 105 217 32 16 191 61 205 97 212 73 247 11 79 20 34 74 93 239 90 121 106 224 129 218 246 159 200 171 87 176 112 67 33 151 229 132 255 139 68 196 63 227 267 213 77 135 110 115 233 266 141 274 134 241 245 138 223 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.11 10 -0.01 11 0.29 12 0.12 13 0.12 14 -0.14 15 0.43 16 -0.15 17 0.29 18 -0.14 19 -0.15 2 -0.08 20 0.62 21 0.57 22 0.11 23 -0.15 24 0.14 25 0.37 26 0.15 29 0.37 3 -0.29 30 0.15 31 0.15 32 0.15 36 0.45 4 -0.53 5 -0.57 6 -0.57 7 -0.49 8 -0.55 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 2 9 10 11 15 rings 6 12 14 16 19 22 23 rings 6 7 10 11 13 18 20 rings 24 0 0 0 0 0 0 0 1 27