4158927 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 17 16 8 7 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 4 4 4 5 5 5 5 6 6 6 7 7 7 9 10 10 11 11 12 12 13 10 9 13 8 7 8 20 6 8 14 15 10 16 17 9 18 19 11 21 22 12 23 13 24 25 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 4.5821 -3.0875 0.81 0.0304 2.2888 3.3513 -1.3027 0.9822 -2.2716 4.6981 -2.6039 -3.5634 -3.9137 2.6502 2.0666 2.9922 3.4993 -1.261 -1.6208 0.265 5.4219 5.0946 -2.1916 -3.9759 -4.6154 2.03 -0.7016 -1.4725 -0.6805 -0.1607 -0.3374 -1.23 -0.8511 -0.2592 0.2756 0.9845 1.605 0.7978 -0.5778 0.9003 0.099 -1.4072 -2.1743 -1.4635 -0.133 0.1121 -0.1754 1.4404 2.5932 1.0169 -0.0074 1.027 0.9426 -1.0975 -0.4553 0.6297 -1.0101 -0.1026 -0.3992 0.2611 -0.8501 0.001 1.0608 -1.4029 -0.6148 1.5705 0.8239 -0.4554 -2.0325 -1.9207 1.065 -0.6537 -1.7411 -0.1563 1.8533 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003F75CF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.4019 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11046707 91 11386363738261511412 11132069 177 16805321097833320130 11137873 295 10663823000636525581 11159736 12 8934734279414660284 11543360 7 11671769494922202754 11769659 78 8070031077521203614 122479 349 18410293653174130922 12251169 10 16950569873860167503 12410352 35 8790617978847549928 13675066 3 18114181917460660758 14123255 352 18412823599106734428 14123255 52 18413106130386592726 14123260 362 17489594471388130696 1420 369 11530480017301687456 14251710 61 8790877497407728284 15239154 128 18343018930469832880 15775835 57 18272084968268681835 17834072 32 18344146981643834753 17870717 6 10663826294792350993 1798214 20 9727637189627105960 18186145 218 17489595554131443494 20112054 13 18260266356536578604 201361 129 18335977567616096042 20621476 91 13985229998060952232 20645477 56 18060140963504275190 21119208 17 12391506469306210939 21652331 79 18409165536800952196 22485316 2 9223237347218501918 22646028 28 11314312736803275496 22959321 60 18113336435942219632 23402539 116 13254803430266302954 23402655 69 14692296088529199155 23403322 49 8358257038314874033 23500284 214 18131073714455804011 23557571 272 17131556162049787423 27216 239 18410576184697095681 4921388 177 13973678473043669173 633830 44 18410571782445418198 76465 3 12179848333096141145 9882013 296 16153708738956697074 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 262.4 9.7 1.68 1.12 7.91 0.6 0.03 5.31 2.14 0.26 -0.02 -0.68 -0.18 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 499.43 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 163 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 260 160 279 116 149 112 197 213 234 242 89 201 72 281 90 175 153 189 170 163 230 92 125 249 86 128 10 268 275 107 287 285 41 184 204 237 277 215 8 196 161 188 98 80 224 68 141 145 270 255 115 157 164 276 176 5 228 266 223 23 274 247 253 130 211 108 67 140 273 20 246 227 265 15 158 178 73 267 288 35 17 198 106 172 272 62 74 245 83 262 229 258 133 232 57 124 159 241 51 208 194 27 290 261 280 166 21 150 239 37 55 70 209 28 185 32 187 259 56 79 240 291 283 132 169 168 252 203 30 202 53 231 85 236 289 84 182 177 138 195 97 88 292 216 271 244 59 167 263 87 14 121 257 95 148 50 82 256 119 243 235 269 99 226 165 139 42 19 26 214 137 264 102 100 105 205 200 49 180 11 111 120 199 147 193 25 114 58 221 210 52 136 126 13 250 171 248 81 144 179 75 134 22 251 192 31 286 152 113 191 127 34 18 47 173 96 146 43 174 103 104 129 154 143 186 12 206 6 101 233 78 61 284 254 282 77 156 63 155 118 217 65 60 220 293 9 225 16 131 222 76 39 94 190 3 36 48 162 64 142 29 123 109 44 181 38 4 110 66 219 24 122 151 218 7 45 117 33 40 238 71 93 183 54 69 212 2 135 91 207 278 46 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.29 10 0.29 11 -0.15 12 -0.15 13 -0.11 2 -0.08 20 0.37 23 0.15 24 0.15 25 0.15 3 -0.57 4 -0.73 5 0.06 7 0.48 8 0.57 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 3 acceptor 1 4 donor 5 2 9 11 12 13 rings 13 0 0 0 0 0 0 0 1 2