69886287 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 8 7 7 7 7 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 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 17 17 18 18 19 20 21 21 21 12 7 32 33 12 13 34 19 20 16 7 8 12 22 9 23 10 24 25 11 26 27 11 28 29 30 31 14 16 35 15 36 37 17 18 19 38 20 39 21 40 41 42 43 2 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 6 7 8 12 22 1 1 7 2 9 6 23 2 1 13 3 14 16 35 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 32 33 34 35 36 37 38 39 40 41 42 43 1.1851 0.9942 0.3335 -3.4663 0.2733 1.9366 2.2252 3.2323 3.2366 4.2438 4.5213 1.1178 -0.5289 -1.9949 -2.5112 -0.0813 -2.3934 -3.1059 -2.8823 -3.563 -2.7724 1.3615 2.6681 3.692 3.0238 3.49 2.8216 5.1807 3.8736 5.1987 5.0369 0.3646 1.2084 0.3783 -0.4488 -2.1188 -2.6321 -1.9348 -3.2116 -4.0338 -3.3472 -3.1618 -1.7262 -0.1869 2.602 -1.2717 1.9599 -4.6641 0.4896 1.9084 -0.2615 1.9188 -0.2336 1.1868 -0.3404 -2.2062 -2.0228 -0.6258 -3.5804 0.3494 -0.3096 1.6153 0.9858 2.6869 0.5934 2.4788 0.2015 -1.3041 2.9561 1.481 -0.697 -0.8374 1.1596 1.7442 2.6504 3.5641 -1.3305 -2.0292 -2.2582 -2.7447 0.1277 -1.0453 1.2835 2.4152 3.6383 2.8399 1.3894 0.1288 -0.4861 0.4964 -0.293 -0.7788 -0.2557 -1.1083 0.8987 0.0378 0.5181 0.1726 0.2004 -0.2196 0.0314 -0.0766 -0.9529 1.2478 -0.6733 1.429 -1.706 -1.7104 -1.0837 -1.9911 -1.377 1.1536 1.8125 -0.2923 0.8749 1.3792 -0.2739 -0.671 0.3875 -1.4998 1.28 -1.2865 0.3095 -1.9113 2.0376 2.3601 -2.5971 -1.329 -1.989 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042A614F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.1546 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18194148272798792877 104564 63 16249969513195672335 12077114 3 18187357727403210981 121448 382 18128233744477192143 12173636 292 18341335586525384527 12422481 6 17826206546840357330 12633257 1 18269283515583680377 128993 33 18335708247333574849 13004483 165 17621312867735636518 13140716 1 18412827949676139562 13583140 156 16878489228912408844 14251751 93 18409165515146339011 14251757 5 18265356039175315100 18186145 218 18272377459968356108 18219364 16 18410013208863412449 20510252 161 18198060476894070475 20671657 1 18125161537501957799 21033648 29 18340474626019285672 21041028 32 17330567444913554231 21524375 3 18335143106883652547 21731228 192 18408045117182370763 23175994 123 17184762290587053231 23402539 116 18055064634642289863 23557571 272 17693381444210032110 238 59 18047443679253026109 350125 39 18411705412987704627 633830 44 17917437471196797740 6992083 37 18043529619336438646 7226269 152 18131066009790903720 81228 2 17832708246119876091 9862522 239 18187912959257885158 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 406.38 7.43 4.05 1.24 3.69 4.35 -0.02 -4.82 -1.06 -1.22 0.76 -0.65 -0.59 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 838.702 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 69 283 114 173 52 77 204 233 279 240 163 107 130 285 243 255 23 160 223 267 222 275 57 242 231 68 29 83 106 103 273 84 71 70 286 95 53 219 280 104 65 44 182 56 92 128 270 58 269 109 28 230 210 225 166 195 158 119 54 282 207 247 33 237 206 174 156 235 81 143 135 60 175 148 62 45 132 249 197 34 19 238 271 193 169 232 205 138 180 16 264 209 13 85 278 102 139 251 50 39 63 263 185 167 18 220 241 88 159 78 234 11 245 268 261 294 80 127 199 258 6 194 55 66 59 248 215 7 43 260 276 142 9 76 2 137 93 72 40 147 164 287 236 17 177 122 100 12 211 27 244 20 218 96 117 216 266 124 191 113 259 116 214 176 162 172 37 89 153 239 202 203 149 131 115 293 108 217 277 75 51 250 133 140 257 189 171 46 129 228 10 111 161 118 90 213 120 3 98 73 179 224 126 208 30 262 212 64 48 227 157 150 125 112 274 192 188 229 221 22 49 284 35 190 265 25 178 170 281 31 91 47 101 141 288 184 256 292 289 4 290 252 61 14 5 254 246 183 226 21 41 136 152 200 36 253 201 165 186 79 291 38 196 146 87 123 272 198 67 154 32 99 15 8 181 151 86 187 26 134 94 145 24 110 155 82 42 168 105 97 144 74 121 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.57 12 0.57 13 0.5 14 0.14 15 -0.14 16 0.36 17 -0.15 18 -0.15 19 0.17 2 -0.99 20 0.16 21 0.14 3 -0.73 32 0.36 33 0.36 34 0.37 38 0.15 39 0.15 4 -0.62 40 0.15 5 -0.56 6 0.06 7 0.27 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 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 6 4 15 17 18 19 20 rings 6 6 7 8 9 10 11 rings 21 3 2 1 0 0 0 0 1 2