51880874 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 17 8 8 8 7 7 7 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 2 2 3 3 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 14 14 15 16 16 16 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 14 20 17 20 13 11 13 31 7 8 10 21 9 21 13 16 28 12 29 30 15 18 15 17 32 33 34 35 19 19 36 37 38 39 22 23 24 25 40 26 41 27 42 27 43 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 10 6 13 16 28 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 5.9983 1.2057 1.1511 -3.8456 -3.0731 -1.5349 -0.6 -1.0908 0.226 -3.0105 -3.3149 -2.1419 -3.3601 0.0387 -1.0219 -3.4213 0.0075 -2.1738 -1.0861 1.9058 0.4869 1.8158 2.0123 2.9127 3.3056 4.206 4.4025 -3.5277 -3.5476 -4.2094 -2.6682 -0.9813 -2.8842 -3.1965 -4.4946 -3.0461 -1.1064 2.1392 2.8448 1.1785 2.7877 3.4435 5.0515 0.2882 -3.1581 -4.2152 0.5027 0.1667 2.5903 1.7747 3.5729 3.4077 2.4113 -1.2515 -2.0509 0.936 -2.9245 -2.1775 3.2507 -3.5281 -2.6678 -3.4184 -3.9761 2.3263 1.8353 0.5282 2.6637 0.0497 2.1854 0.8784 2.7722 -1.4936 -1.4922 0.616 -1.7066 2.9351 4.3097 3.1561 -2.5653 -3.8952 -4.9407 -3.4777 -0.1433 3.6877 -0.9715 2.8423 0.658 -1.4402 0.7247 1.3527 -0.8125 -0.1959 0.3118 -0.9918 -1.022 0.1113 -0.8862 -0.4253 0.3099 -0.7802 -1.2505 1.3236 0.456 0.8377 1.2902 -0.4806 -0.234 -0.0187 0.4271 -0.2553 0.6364 -0.046 0.4 -0.7867 -1.9296 -0.2998 -1.6288 -2.2269 2.2251 1.1577 1.5193 1.4786 2.2636 -0.9458 -0.2137 0.6165 -0.5991 0.9826 -0.2335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0317A3AA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.9234 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11014199 57 17330275486222542810 11513181 2 18060414677734201814 12038231 1 18338232639946778430 12553582 1 17547007893615425518 12788726 201 18126855017083856733 13122387 1 18411136965190898526 13140716 1 18196378241536455145 138480 1 17618222810474230531 14081887 123 17695892707282805144 14251757 5 17976556219000567700 14279260 333 17895462740206846138 14363568 33 17691138032282651913 14647877 51 18125159334500525374 14725015 67 18266732679009484947 14866123 147 18410285901017053482 15927050 60 18197777704842374973 16120349 306 18339912749669953944 16719943 64 18409722989522970450 20531524 4 18268455536542073118 20764821 26 17616240395547138294 21344244 246 18266723728888283005 22113638 7 18051117391908126479 238918 7 18273498987904881974 3027735 51 18340753906478093861 338550 245 18336549322763904278 5265222 85 18338250339840081372 5309563 4 17114101062829982224 532947 4 18194399979489465989 57091435 65 18120938308860047634 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515 7.98 6.6 1.17 9.86 2.76 -0.03 -2.93 -1.82 -2.93 0.09 -0.63 0.26 -0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1114.893 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.3 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 191 165 243 164 262 88 147 277 240 127 270 29 125 116 53 111 179 238 143 121 145 261 46 225 2 3 263 215 211 110 186 279 201 50 10 192 14 78 224 90 153 245 146 95 119 9 136 213 235 227 91 36 180 222 232 268 117 166 105 269 248 182 4 16 27 18 200 41 63 64 244 87 242 223 48 231 70 58 203 19 241 230 102 184 30 5 229 98 114 207 151 199 13 173 42 273 160 170 144 264 257 61 115 34 100 236 109 167 260 185 276 12 187 267 195 65 163 193 73 92 96 181 17 208 161 202 101 20 94 190 86 280 72 216 24 253 212 68 278 21 156 39 74 71 158 15 171 75 28 209 67 148 233 26 150 214 217 49 206 55 142 85 37 162 194 69 123 198 43 205 82 54 23 176 154 104 106 81 80 31 135 228 25 131 196 259 177 11 246 252 32 107 189 99 93 128 254 210 38 178 157 159 66 239 272 52 132 204 60 124 251 256 6 138 237 47 59 33 129 247 183 274 40 122 139 219 130 44 221 22 218 62 89 169 35 250 79 83 133 172 226 155 266 234 265 174 51 188 56 137 149 141 258 108 113 57 8 77 84 76 271 134 220 45 275 103 120 7 255 197 175 118 112 140 249 97 152 126 168 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.32 11 0.44 12 -0.14 13 0.57 14 0.08 15 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.56 21 0.46 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.36 31 0.37 32 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.73 6 0.58 7 -0.71 8 -0.42 9 -0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 7 9 21 cation 5 2 3 14 17 20 rings 5 6 7 8 9 21 rings 6 12 14 15 17 18 19 rings 6 22 23 24 25 26 27 rings 27 1 1 0 0 0 0 0 1 2