5315615 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 8 8 8 8 8 8 8 8 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 3 3 4 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 15 16 16 18 19 19 19 20 20 21 22 22 23 23 24 25 25 10 18 14 38 15 39 17 40 14 18 24 41 26 42 10 11 27 28 14 29 12 13 15 30 16 31 17 17 32 20 21 22 23 21 33 34 24 35 25 36 26 26 37 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 10 1 9 14 29 3 1 20 18 33 21 34 19 2 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 -0.9533 -2.5489 -3.3453 -5.5458 -1.0892 0.1826 7.3054 7.0544 -3.2536 -2.1549 -3.8643 -3.3169 -4.9609 -1.8625 -3.8813 -5.5251 -4.9855 0.1331 3.6714 1.2657 2.4838 4.9362 3.5454 6.0754 4.6845 5.9495 -4.0488 -2.8571 -2.4249 -2.456 -5.3866 -6.3847 1.0688 2.6222 5.0476 2.5815 4.5725 -2.3505 -2.5886 -6.2981 7.9765 6.7748 -1.0742 -4.116 3.5948 3.4703 -3.6571 -2.3983 -0.2762 2.2497 -1.2746 -1.8161 -0.003 1.2182 -0.0811 -3.2696 2.3929 1.0935 2.3304 -1.4806 -0.0059 -0.6028 -0.793 -0.5196 1.2625 0.235 2.0173 1.5036 -2.0214 -1.0881 -1.7175 1.263 -1.0398 1.0303 0.1654 -1.5993 -1.5081 1.7114 3.0059 -5.0555 3.4436 3.2333 0.3794 3.0967 -0.3217 0.4107 -0.6779 1.0161 -1.2661 1.1927 0.5685 -0.5623 -1.0035 -0.0864 -0.4647 -0.8238 0.3787 -0.4 -0.3263 0.8764 0.5238 0.3893 0.2786 0.0168 0.5708 0.5645 -0.2877 0.2839 -0.568 -0.2824 -1.1295 -2.0106 0.9728 -1.4857 0.6605 1.5383 -0.7225 1.2881 1.0052 -0.5089 -1.0054 0.2101 -1.27 1.5852 0.3103 -0.9499 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00511C1F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.2672 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.814 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18408321107633459376 10165383 225 18131636660842206787 10411042 1 17762618791382507823 10595046 47 18191019209173185574 10670039 82 18412254047709275985 12107183 9 18263070025731842802 12390115 104 18343028757344164345 13167372 99 18408884040918747048 13177829 73 18409726257950709328 13785724 45 17760924040263540498 14251757 5 18342738550224505937 14251764 75 18126574414487005257 14257110 125 18410290286030579669 14347329 18 18341606014719564440 14713325 29 18337674234380707363 14790565 3 18337107848014709248 15064981 194 18044383948514000471 15163728 17 18129952178336000111 15183329 4 18261101990138271070 15289351 153 18050279565330675336 15338160 23 18336273435381604587 15604295 49 18127969927214524200 15876981 60 18192149519615751271 16126227 98 18342461439409380137 17844677 252 18263928920306164910 18393751 57 18261402114000306771 19611394 137 17970080027057520547 20101258 96 17905332071766997971 20691028 202 18412822460893487169 21365058 113 16762552016202245839 21756936 100 18342168964836664911 23569943 247 16445001203974995890 25019877 29 18059303140756964863 2838139 119 18272927237151786836 3610482 184 18115038523091968734 397830 11 11025793258825623566 4015057 19 12966837001035082226 4073 2 18041281088805619394 4197921 191 18187925127280133692 50677037 204 18190170377127145164 5283173 99 18341610469011983224 59755656 520 17385443228505711690 6126387 218 18201714030497275898 6299153 45 18336542695518623098 6327066 14 18337666409297862725 636775 72 18196086862714183728 6700243 42 17480338928761703102 7226269 152 18059856147133004160 7808743 9 18411134744972433435 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.11 17.54 4.34 0.95 22.61 1.43 0.01 -14.67 -1.74 -6.14 0.37 -0.48 0.08 -1.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1046.899 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 141 185 267 51 209 95 41 25 177 72 217 85 68 140 188 212 159 152 125 201 244 251 3 238 261 220 77 47 63 117 266 145 213 92 8 223 160 255 45 37 272 78 228 249 61 46 112 172 257 142 229 24 82 258 161 138 57 53 128 260 193 149 234 292 111 214 123 133 275 131 280 180 144 252 147 14 22 264 290 277 191 171 121 237 64 199 246 202 66 12 26 150 56 247 7 226 100 69 250 233 239 88 19 120 281 113 33 129 116 154 28 210 263 158 215 289 134 236 91 286 30 122 65 110 179 248 259 106 169 52 288 11 227 187 157 79 74 38 208 182 96 243 225 2 55 186 189 39 13 279 89 221 107 54 269 93 59 216 276 104 84 278 148 268 70 195 143 32 211 60 18 176 196 168 49 235 34 17 137 203 10 9 265 119 21 222 241 282 50 167 173 245 184 20 166 151 124 156 108 198 27 80 109 190 146 76 4 200 274 83 42 291 207 35 287 165 283 62 99 75 44 115 127 163 23 224 40 205 230 270 136 126 262 132 15 178 139 130 5 114 162 31 97 36 219 16 284 29 232 90 105 67 86 73 6 197 155 102 231 218 94 285 204 183 256 175 98 71 192 240 271 103 87 135 242 48 273 206 58 101 43 118 253 170 153 164 174 181 81 194 254 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.43 10 0.34 11 -0.14 12 -0.15 13 -0.15 14 0.66 15 0.08 16 -0.15 17 0.08 18 0.71 19 0.03 2 -0.65 20 -0.14 21 -0.18 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 39 0.45 4 -0.53 40 0.45 41 0.45 42 0.45 5 -0.57 6 -0.57 7 -0.53 8 -0.53 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 2 5 14 anion 6 11 12 13 15 16 17 rings 6 19 22 23 24 25 26 rings 26 1 0 1 1 1 0 0 1 180