62698 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 20 21 17 23 21 22 23 30 25 32 18 54 19 55 24 58 26 59 27 60 28 61 29 62 31 63 32 64 33 65 34 66 18 20 35 19 36 21 37 31 38 39 24 25 40 26 41 29 42 33 43 27 44 28 45 30 46 32 47 34 48 49 50 51 52 53 56 57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 2 18 20 35 1 1 18 6 17 19 36 1 1 19 7 21 18 37 2 1 20 1 17 31 38 1 1 21 1 3 19 39 3 1 22 3 24 25 40 1 1 23 2 4 26 41 3 1 24 8 22 29 42 1 1 25 5 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-0.7799 0.7477 0.9732 1.3286 -2.2159 0.9917 -1.5407 2.8521 0.3067 -0.0635 1.7914 -2.1456 -0.8765 -1.5548 -0.8562 -0.1773 -0.2084 -1.1456 -1.1912 1.1262 1.0324 1.0387 -1.5572 -2.7334 0.1807 -1.3442 -1.7717 2.1327 0.8282 3.1925 3.2914 -2.1799 -2.8152 -0.915 0.8481 2.1066 -3.667 2.064 -3.4149 4.2863 0.8448 -0.6826 0.3381 -0.09 -1.133 -1.4861 -1.885 1.6504 -0.3809 -0.8475 0.7337 1.4241 1.9647 -0.2353 -1.6447 1.1199 -0.1407 -1.2217 -0.7678 0.3746 -0.1906 0.2563 0.0103 1.4604 -1.1001 -0.6277 -0.0429 -0.0213 1.2757 0.6063 1.5351 -0.0995 -1.53 0.5331 0.703 -2.1629 -0.034 -0.4217 -0.9911 0.3408 1.0649 2.3672 -1.8694 -1.7161 0.96 -1.0427 2.0474 1.6625 2.3835 1.2373 -0.1773 -2.5005 -0.8228 -0.6656 -2.5527 -0.5076 1.0704 1.8013 0.5817 -1.7514 1.6455 2.3167 2.7053 -0.8846 -1.9339 1.057 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F4EA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.989 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 152.481 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18115037415096083006 11135926 11 17530678776044232595 11315181 36 16271923814455278835 11456790 92 18409164386450967528 12107698 1 18131351865391890096 12236239 1 18131067142881482862 12596602 18 18342739624657023427 13782708 43 18041555829067894038 14856354 85 16845287298052989981 15183329 4 17775567520145334738 20511986 3 18411971448073535189 21033648 29 18187638146118848696 22122407 14 17703240610558106608 23559900 14 18187653556898772022 23569943 247 18117269260244804826 23576562 1 14404316487160438961 24771293 8 18262233430500646172 2838139 119 18201156645692419736 4073 2 18408888472855894394 4169191 19 18042409204377737660 4760202 170 18271232838389897205 77296 10 18059856228789811678 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.8 19.69 2.86 1.56 3.52 0.13 0.09 4.42 0.48 1.37 0.7 -1.79 -0.36 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1251.137 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 24 248 260 264 71 187 226 95 56 105 209 241 153 113 192 182 28 247 203 116 13 88 178 265 30 90 115 67 134 54 276 31 271 10 139 233 196 86 120 270 72 183 25 167 124 166 215 189 77 27 131 228 202 148 47 92 230 186 229 145 171 222 188 162 50 168 243 117 157 253 234 224 141 81 101 198 159 76 138 41 152 143 18 125 190 135 64 257 102 242 35 175 69 108 46 137 149 17 118 177 232 98 176 111 107 7 214 191 2 268 122 170 210 58 87 204 266 244 217 173 151 84 133 103 89 206 36 63 130 132 83 59 97 201 150 231 19 9 235 34 221 158 127 38 219 267 237 205 163 49 165 40 104 184 181 155 79 80 254 262 45 85 142 258 21 16 20 126 15 4 272 73 236 129 227 238 42 239 6 78 259 249 91 140 23 146 274 136 195 246 12 197 256 220 154 8 52 169 39 174 213 261 99 75 199 245 119 43 121 61 225 252 33 96 94 207 164 22 106 100 273 255 263 161 112 48 44 251 269 179 3 160 147 65 57 110 200 114 26 172 250 156 218 51 53 128 14 275 70 208 216 212 11 185 93 223 55 240 5 193 29 32 82 180 62 74 60 37 66 68 144 211 194 123 109 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.56 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.56 33 0.28 34 0.28 4 -0.56 5 -0.56 54 0.4 55 0.4 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 17 18 19 20 21 rings 6 4 23 26 27 28 30 rings 6 5 22 24 25 29 32 rings 34 15 13 2 0 0 0 0 1 1