4821436 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 17 16 16 16 8 8 8 7 7 6 6 6 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 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 22 22 23 24 24 25 25 26 27 26 6 7 8 14 20 21 21 23 12 13 10 11 21 22 12 28 29 13 30 31 32 33 34 35 15 16 17 36 18 37 19 20 19 38 39 40 41 23 24 25 26 42 27 43 27 44 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 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 37 38 39 40 41 42 43 44 -8.1244 4.2698 -1.0086 -3.6851 4.9921 3.5628 5.4021 4.7226 -3.3176 3.6173 5.5622 4.2189 6.0821 3.0909 1.7574 3.5182 0.8253 2.5861 1.2398 -0.6144 -2.7304 -4.6578 -5.0506 -5.6261 -6.3743 -6.9456 -7.3126 3.0471 2.9525 4.9585 6.4115 3.4224 4.8514 6.7435 6.6539 1.4268 4.5617 2.909 0.5241 -1.2399 -0.8623 -5.335 -6.668 -8.3397 -1.4872 -1.0288 0.6548 2.0787 3.0151 -0.98 -1.9111 0.56 -0.3232 1.5622 0.6655 2.9506 2.0914 -1.3834 -1.0728 -1.9672 -1.3538 -2.2479 -1.9414 -1.0268 0.7056 -0.025 1.2518 -0.8809 1.7007 -0.4406 0.8338 1.5244 1.3714 0.4324 -0.0216 3.6975 3.2207 2.3481 2.2076 -0.613 -2.2114 -2.7044 -2.1646 -1.7521 -1.1193 -1.8763 2.6944 1.1759 1.4564 1.3377 -1.078 -1.0083 -0.4986 2.5997 1.1513 0.8882 -0.1433 0.8691 -0.3411 0.7016 -0.4571 0.0723 0.2826 -1.1091 -0.7165 -2.1081 -1.9118 -0.5049 -0.6902 0.0559 -0.3571 0.6243 -0.2214 0.7623 0.3444 1.8018 0.0211 -1.2238 -0.2882 0.6266 1.5556 0.379 -1.3832 1.2097 -1.283 -3.0393 -2.6987 -1.0391 0.5594 0.9498 -0.5456 0.4521 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004991BC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.8224 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18410294722879710347 10378564 45 9367348124141411887 10670039 82 17131844139992547992 10673678 19 18272374225937460728 10835480 77 18340485561533353445 11724838 91 18187645846567442422 125118 31 18201159841707510545 12596602 18 18040432170737938841 12616971 3 18200578246530527846 12730499 353 18202287970143314718 13583140 156 17752741581633594334 14251764 75 18126279990147077392 14294032 229 17773309239342590646 14347332 77 11386360444406983999 14461889 52 18187375367155694691 14840074 17 16702018661037766405 15183329 4 9583524239176242943 15348495 7 18335138683278139539 15392192 104 17988652943304278895 15475509 35 16951114072614207394 15475509 8 13182746948414012347 15721738 202 18272375252007533009 15961568 22 18334859424077844684 16760501 71 18411699915355485453 17844677 252 17916030062338485189 18222031 100 14273736209955077182 190975 80 18409451427684239451 19315092 285 15937508396196908128 1979834 28 18059849546068644684 20369508 70 11819281040299217470 20465049 17 18412269446053301268 20511986 3 17022892429427244603 20567600 234 18413107277596463589 21049683 271 17630056949700799606 21136928 126 15024435092276096417 21315764 119 11383835969814354793 21344244 78 15574713608008882350 21458453 9 18268995452712583507 21792934 111 18113904828521765901 21792938 703 15502671407207745761 21859007 373 17605261892889091717 23559900 14 18051979108661786359 239999 70 18272090431383323302 3178227 256 18341609270922550218 3411729 13 18335423508308430524 34797466 226 18271530818972314703 394071 54 18342747316469209973 397830 11 18409171022011720327 5104073 3 18334867091474916097 5364581 5 18409451414804910937 6443934 186 18260830427276316005 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 541.5 21.32 2.92 1.64 28.72 1.24 -0.2 4.71 -7.6 -4.01 0.57 -1.27 -0.9 1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1120.378 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 140 122 22 279 139 86 154 310 194 176 298 257 129 271 238 287 42 239 277 187 174 216 77 157 96 112 117 301 65 53 14 126 4 128 203 47 291 211 300 46 125 311 278 270 269 215 273 83 71 85 173 256 268 302 11 200 240 68 19 283 218 303 241 293 243 217 107 152 100 284 292 130 28 209 162 198 6 312 168 193 285 165 108 214 229 158 31 58 156 75 308 246 170 109 5 3 169 272 249 104 318 289 95 299 297 114 171 266 280 34 55 82 13 253 244 67 309 220 52 307 251 143 148 138 296 295 317 261 15 79 212 247 250 188 37 61 70 57 124 146 195 316 18 248 320 225 294 23 123 127 64 44 99 237 245 48 10 197 184 110 159 98 259 151 226 227 236 132 72 17 56 118 190 191 102 254 7 40 137 186 145 267 161 133 25 8 26 172 35 213 205 263 16 90 106 234 264 181 276 43 206 41 116 315 49 255 262 207 235 115 54 2 76 91 228 59 142 131 290 313 281 36 260 9 78 39 12 258 150 135 178 180 69 160 111 199 183 73 24 230 113 141 62 32 224 93 149 38 265 182 84 282 222 175 50 74 274 119 306 304 121 120 88 144 167 252 63 21 92 223 305 275 233 105 202 166 208 219 134 94 81 232 101 20 201 185 163 103 60 286 204 66 177 30 189 179 45 231 147 87 136 210 196 27 97 80 29 319 153 164 89 221 33 314 288 51 242 192 155 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.36 11 0.36 12 0.28 13 0.28 14 -0.01 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 1.45 20 0.37 21 0.43 22 0.23 23 0.04 24 -0.15 25 -0.15 26 0.18 27 -0.15 3 -0.29 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.08 42 0.15 43 0.15 44 0.15 5 -0.56 6 -0.65 7 -0.65 8 -0.85 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 5 4 9 21 22 23 rings 6 14 15 16 17 18 19 rings 6 22 23 24 25 26 27 rings 6 5 8 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 1