6176 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 10 13 15 16 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 26 26 28 28 7 9 10 11 9 12 13 14 12 15 16 17 23 24 21 36 22 37 25 27 40 43 44 45 24 26 27 27 29 29 41 42 22 23 30 24 31 25 32 33 34 35 28 38 29 39 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 21 5 22 23 30 1 1 22 6 24 21 31 2 1 23 4 21 25 32 1 1 24 4 18 22 33 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 1.6103 4.22 4.6127 -1.1349 -0.4334 -2.6989 0.9831 -5.104 2.8225 0.5023 2.0093 3.7631 4.8907 5.0955 3.4804 5.3997 5.4759 -3.3022 -5.5851 -6.0713 -0.463 -1.8936 0.0224 -2.3171 0.5692 -2.8761 -4.6915 -3.7193 -5.1666 0.1368 -1.9223 0.7599 -2.7055 -0.1746 1.4252 -0.8705 -2.2979 -1.818 -3.3936 -0.2884 -7.0686 -5.7777 5.3324 3.735 6.0536 -2.3672 -1.2159 1.3699 0.8398 3.5533 2.9366 -0.9452 1.7476 -1.9792 -2.9984 -3.2671 0.1662 -2.049 -1.0447 2.4714 2.0164 0.962 0.3235 -0.4587 -2.7204 2.2971 1.8701 1.2293 1.364 -0.0112 -0.9855 0.5953 -2.0125 -1.6873 2.3943 1.069 1.6151 2.1765 -0.4802 0.2624 3.4588 3.2743 -1.186 -3.0364 -3.4329 -2.5447 -3.6841 -2.9021 3.274 2.7286 -0.0408 0.6872 -0.6776 -0.9737 0.0915 1.4792 -0.4908 -0.4925 0.9542 0.9547 -1.1741 -0.0136 -0.525 1.8936 -1.0201 0.5771 -1.8351 -0.2662 -0.2625 -0.0246 0.7688 1.0208 -0.202 -0.3473 0.4918 -0.1016 -0.3481 -0.0159 -0.1076 1.6773 1.7692 -0.9142 -0.9726 1.1404 1.1155 -0.771 2.2982 -0.0438 0.111 0.5697 -0.0815 0.0962 -0.3274 -1.5231 0.4118 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000182000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -0.8968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.476 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 187 18118688948393335276 11488393 25 17130728075656032102 11578080 2 17750223713001672525 12788726 201 18343310279180601576 1361 2 17897169232912456196 14787075 74 18335700572068852235 14790565 3 18410012164869413303 15196674 1 18408882940837510903 15927050 60 17478045424773225004 17349148 13 17895480241191085770 17492 89 18339642231445218462 17909252 39 17774452555811524534 18681886 176 18411414000047222554 21623110 236 18410017606925293409 23559900 14 18054787278275140494 3004659 81 18260546697452246478 329604 57 18408602591047234403 350125 39 18410007716037707578 392239 28 18410293584059451131 463206 1 18196650920563198335 5283173 99 18042114367720650717 5312544 6 18261959651899347980 5486654 2 18337676428886721998 6669772 16 17837768190099281096 9709674 26 18055070956654528423 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.24 13.47 3.95 1.15 0.27 0.11 0.1 2.91 -1.44 0 0.35 -1.28 -0.16 -1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1016.09 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 50 178 15 100 259 18 247 223 59 198 105 36 133 255 54 286 128 150 48 92 144 229 126 244 277 232 170 135 189 278 44 168 31 124 270 272 8 138 266 188 123 216 211 302 32 91 85 241 14 231 72 239 140 22 26 164 263 192 280 37 225 46 109 21 230 252 163 61 151 208 183 94 154 285 35 30 108 233 81 199 38 111 288 147 7 27 269 207 296 145 210 251 9 237 142 185 101 11 79 249 96 112 287 63 261 256 76 68 245 250 5 74 146 84 246 2 33 106 295 194 273 172 202 60 119 205 88 114 136 115 104 167 159 157 97 40 209 75 236 265 28 234 156 191 184 148 12 254 155 220 80 57 197 19 257 219 99 66 70 149 279 129 281 125 58 62 116 176 118 206 23 271 53 39 214 16 195 262 89 102 297 71 186 43 248 55 218 93 78 190 187 132 171 25 221 196 283 90 69 226 182 152 173 6 166 238 299 180 3 73 103 253 179 86 193 120 200 212 203 300 49 158 153 294 275 87 4 67 83 201 228 10 217 258 29 95 304 240 162 274 204 45 290 17 306 177 284 165 175 160 34 215 13 289 110 20 56 127 141 243 121 305 298 268 137 235 139 242 130 42 161 24 227 301 122 51 65 117 113 222 98 282 276 52 224 47 143 131 303 64 291 41 264 77 134 260 181 174 169 107 82 213 293 292 267 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 1.51 10 -0.77 11 -0.7 12 -0.54 13 -0.77 14 -0.7 15 -0.77 16 -0.77 17 -0.7 18 -0.47 19 -0.66 2 1.51 20 -0.85 21 0.28 22 0.28 23 0.28 24 0.58 25 0.28 26 -0.04 27 0.84 28 -0.14 29 0.49 3 1.51 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.56 40 0.5 41 0.4 42 0.4 43 0.5 44 0.5 45 0.5 5 -0.68 6 -0.68 7 -0.55 8 -0.57 9 -0.54 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 18 1 10 acceptor 1 11 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 19 donor 1 20 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 4 3 15 16 17 anion 5 4 21 22 23 24 rings 6 18 19 26 27 28 29 rings 29 4 4 0 0 0 0 0 1 3