188966 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 15 15 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 2 2 3 3 4 4 5 7 9 10 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 24 26 5 6 7 8 6 9 10 11 18 19 17 34 21 39 40 41 19 22 23 23 24 22 26 25 26 25 37 38 18 20 27 21 28 20 29 30 31 32 33 24 35 25 36 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 17 4 20 18 27 2 1 18 3 17 21 28 1 1 19 3 12 20 29 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 3.0331 3.6325 -1.0986 -1.6263 1.6696 2.6924 4.0557 3.5629 2.6526 4.6523 4.2799 -2.7487 -4.1721 -0.647 -1.0092 -3.1928 -0.9098 -0.1851 -2.2764 -1.9096 1.0727 -1.9837 -4.0566 -2.8841 -2.3526 -0.251 -0.2506 0.0572 -3.0609 -1.4273 -2.7896 0.8407 1.7822 -2.1088 -4.8766 0.815 -4.1956 -2.7827 4.5189 2.9691 5.3855 -0.7445 1.5761 -1.9653 -4.6413 -1.6113 0.437 -1.6891 -0.2617 2.2888 0.7307 2.4997 -0.4732 1.2463 0.7369 3.1503 4.1227 -3.472 -2.8895 -1.8528 -2.3951 -2.1221 0.6591 -0.0653 1.7117 2.9964 2.0276 -3.7468 -3.6543 -2.4562 -1.6217 -2.7624 -1.2878 -2.7873 -4.456 -0.7675 2.1958 4.0104 5.0457 -2.4127 3.0853 1.2011 0.9657 -0.7399 0.8914 -0.5549 1.0589 -0.0839 0.1415 2.2848 -1.8094 -1.666 0.2493 0.0679 0.0094 0.2171 0.2361 0.1209 -0.9454 0.2634 0.0739 -1.3 -0.1201 0.134 -0.0061 0.0969 0.1516 0.2632 -1.773 1.0101 0.5466 -1.9095 -1.837 -0.7882 -0.6224 0.2679 -0.0705 0.3492 0.0575 0.1616 0.6148 -2.2866 -2.1169 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002E22600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 0.1793 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.926 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18339360884995422438 10616163 171 18409173237550349516 10670039 82 18409735062617770766 10871710 139 18122066660992684678 10906281 52 18338244761346547873 1100329 8 18050572043147415201 11513181 2 18272092651860284526 12173636 292 18341320103099613229 12553582 1 18123466347985063387 12788726 201 18336827614299378017 12978246 48 18336544906672672432 13140716 1 18265602367785964939 13583140 156 17096081368941932939 138480 1 17186723810265940431 14081887 123 18198049481846455712 14117953 113 17975123241374046172 14251757 17 17914083952648549518 14787075 74 18113901606710738155 14790565 3 18341339907663911305 16752209 62 18341047432605633089 17492 54 18337100268041231167 19591789 44 18412543202409115961 20642791 35 17619350252623031215 20715895 44 17900242123383745229 21864079 5 18261957448465132402 23557571 272 17987792063837218282 23559900 14 17836361553891261925 44154327 71 18409730638369042779 474 4 18046911472380135785 5048184 11 18336553733173545316 6287921 2 17981894038441409183 7064713 232 18266729195764660344 7364860 26 17262711084747459675 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.04 7.81 5.31 1.21 6.01 1.22 0.01 -4.5 0.43 -3.39 0.92 1.44 0.14 -1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 962.479 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 94 84 124 283 204 144 246 187 213 130 184 243 105 179 48 191 236 180 61 148 104 227 97 75 113 297 296 13 135 98 70 251 273 28 262 146 175 62 59 207 25 63 64 289 116 216 58 219 41 259 170 168 52 188 95 253 85 237 245 15 239 226 263 195 65 50 278 264 295 93 275 301 142 102 55 161 30 162 10 169 152 32 258 53 194 44 271 311 126 208 101 109 100 260 73 26 136 128 134 209 241 140 47 121 242 257 127 49 83 92 20 16 223 203 244 57 87 224 118 270 4 108 261 24 247 143 107 68 156 279 149 293 154 3 111 99 233 290 120 281 250 248 131 43 256 89 166 9 176 165 229 159 167 215 265 56 90 103 71 157 110 218 132 145 39 186 33 42 171 268 266 153 225 282 2 35 12 88 172 96 173 6 234 46 274 23 160 205 27 272 69 74 40 292 119 202 86 8 252 147 294 287 67 306 14 286 151 267 193 29 122 80 217 112 114 11 221 125 288 79 307 299 199 72 220 181 291 123 137 38 228 150 183 91 189 78 190 141 284 138 269 22 178 34 17 197 309 185 37 5 177 240 129 139 232 115 18 308 51 66 158 155 304 77 82 21 214 133 174 310 164 211 182 302 36 192 163 305 19 298 235 276 200 230 231 7 117 81 206 212 210 54 285 201 280 76 106 249 255 277 254 31 238 196 60 45 222 300 303 198 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 1.51 10 -0.77 11 -0.7 12 0.05 13 -0.57 14 -0.57 15 -0.62 16 -0.9 17 0.28 18 0.28 19 0.54 2 1.51 21 0.28 22 0.11 23 0.04 24 0.23 25 0.41 26 0.47 3 -0.56 34 0.4 35 0.15 36 0.15 37 0.4 38 0.4 39 0.5 4 -0.68 40 0.5 41 0.5 5 -0.55 6 -0.54 7 -0.77 8 -0.7 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 10 acceptor 1 11 acceptor 1 16 cation 1 16 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 13 23 cation 3 12 14 22 cation 3 14 15 26 cation 4 2 9 10 11 anion 5 12 13 22 23 24 rings 5 3 17 18 19 20 rings 6 14 15 22 24 25 26 rings 26 3 3 0 0 0 0 0 1 3