113608 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 14 8 8 8 8 8 8 8 8 8 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 2 2 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 13 13 14 15 15 17 17 17 3 8 9 17 14 15 14 11 23 12 24 13 25 16 29 30 31 16 12 13 18 14 19 15 20 21 16 22 26 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 11 4 12 13 18 3 1 12 5 11 14 19 3 1 13 6 11 15 20 3 1 14 2 3 12 21 3 1 15 2 13 16 22 3 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 -3.0531 -0.009 -1.8491 2.5729 -0.2199 2.4042 2.8719 -4.4048 -2.5166 1.028 1.7298 0.3052 2.2621 -0.592 1.2637 1.6898 -3.483 1.7411 0.3145 3.2572 -0.7528 1.1445 3.4708 -1.1349 2.879 -2.6271 -3.7827 -4.3108 3.1461 -4.8177 -1.7262 -0.2962 -0.5732 0.8317 2.6618 3.0688 0.1402 -2.497 0.1056 -1.8063 -2.872 1.6702 1.8474 0.2731 0.684 -0.7685 -2.1529 -0.3168 1.8357 1.9448 0.1392 0.7352 -0.7325 2.5205 3.1505 -0.6899 -0.6396 0.6798 -1.0061 -3.4056 0.97 -2.1652 -0.0913 -0.054 -0.3685 -0.1994 0.3728 -1.3604 0.7496 -0.9881 -0.5649 -0.5488 0.3807 -0.1474 0.0568 0.2905 0.554 0.1844 1.7339 1.4653 -1.24 0.4955 1.377 1.644 0.1461 0.0533 -1.5347 2.3337 2.0709 1.9253 0.5015 -0.8236 -0.1273 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001BBC800000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.939 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.907 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 18187660140361073563 10967382 1 18411132571439211723 10980938 120 18411419548575100665 116883 192 18052532167247157941 12553582 1 18268720423922523615 12654215 9 18334849550010840485 13140716 1 18267026244118381760 13296908 3 17822298963839869171 14178342 30 18198897188110061249 14251717 144 18340198700060368309 15001771 113 18195244412571455224 15042514 8 17328303545860725754 15279307 12 18129105700495954935 15309172 13 18121786290023126745 15375462 189 18338529585532794035 15442244 35 18268426828927937881 16945 1 18411984645727346361 18186145 218 18197792182855415157 193761 8 18266739069752094168 19591789 44 18121785186400952930 20645477 70 18335973234125703279 21501502 16 18266181621456476745 21524375 3 17909830169408931892 2255824 54 18340492269375106933 2334 1 18051414260021154472 23402539 116 18199461250650338188 23419403 2 17681233773758804612 23526113 38 18113890555727600267 23557571 272 17695908830974947862 23598291 2 18060431217837139925 257057 1 17975401422231971178 2748010 2 18120948462130833456 3060560 45 18265889340336645085 33824 294 18337951328442562627 458136 41 18191042285341221168 7364860 26 18411693292304612914 77492 1 17775571948720808145 81228 2 17761771767336726777 8272917 22 18412546514029315823 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 315.24 5.74 3.05 1.04 4.92 0.05 0.15 0.87 -0.15 -2.78 0.08 0.65 0.14 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 624.234 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 7 256 263 279 259 251 269 20 188 119 255 102 254 270 128 243 238 266 240 157 232 237 228 193 247 205 88 220 83 204 186 23 219 276 50 236 217 31 214 253 222 231 275 125 89 272 142 169 96 196 84 227 78 229 257 244 138 111 122 216 47 261 208 179 210 44 177 149 171 242 283 207 10 70 239 198 250 233 195 226 158 206 52 11 212 248 33 221 192 166 230 209 159 32 134 258 121 265 140 57 120 202 264 42 24 99 129 136 170 246 162 241 76 161 137 143 286 282 201 74 106 79 112 135 235 37 30 277 191 43 155 184 173 109 274 156 224 48 197 271 218 117 26 8 36 58 268 101 278 147 273 61 108 85 27 245 75 194 82 199 73 284 203 249 180 126 98 200 13 144 81 160 223 90 285 280 35 190 178 183 63 104 114 267 64 187 49 211 39 92 91 181 93 213 132 80 252 9 176 154 19 153 165 51 225 34 66 281 25 131 60 260 12 46 71 40 45 55 65 148 110 62 172 130 69 56 141 146 150 14 72 67 105 185 175 116 15 100 127 4 54 262 145 168 107 59 17 234 18 189 174 182 151 2 97 103 118 21 133 1 94 152 3 164 113 139 16 5 38 29 167 115 163 22 124 86 123 215 28 68 6 87 41 77 95 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 0.97 10 -0.57 11 0.28 12 0.28 13 0.28 14 0.56 15 0.34 16 0.66 17 -0.08 2 -0.56 23 0.4 24 0.4 25 0.4 29 0.5 3 -0.58 30 0.4 31 0.4 4 -0.68 5 -0.68 6 -0.68 7 -0.65 8 -0.7 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 2 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 3 7 10 16 anion 6 2 11 12 13 14 15 rings 17 5 0 5 0 0 0 0 1 1