24816992 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 17 16 8 8 7 7 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 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 22 23 21 16 23 12 13 9 11 13 22 23 8 9 12 24 10 25 26 27 28 11 29 30 31 32 14 16 15 17 18 19 22 20 33 21 34 35 36 37 21 38 39 40 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 7 8 9 12 24 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 5.9745 -2.3545 -0.0008 -4.0783 -2.4374 -2.5457 -0.0537 -0.2808 -1.3445 -1.4796 -2.7197 0.5786 -3.1764 1.9268 3.0065 -2.862 2.0988 4.2582 2.8497 3.3506 4.4302 -2.9048 -2.2358 0.6431 0.6155 -0.4592 -1.6761 -1.1456 -1.6844 -1.2438 -3.0385 -3.5456 1.2668 5.1015 2.373 2.2536 3.8184 3.4697 -3.1991 -1.9221 -1.7144 -2.104 0.88 0.4987 1.077 -3.4012 1.4577 2.9618 0.7064 3.2775 2.5094 0.8595 0.1908 0.2346 0.7094 -1.2391 -0.8428 0.1066 1.8632 -1.4455 -0.9708 -2.0907 -3.5239 1.3293 3.4434 3.4105 0.9705 -0.3645 4.3538 3.0365 2.8306 2.7123 -1.2286 0.4742 2.7121 1.571 2.2187 -2.2851 -1.8102 -4.4665 -0.3722 1.5794 1.2275 1.0579 -0.5063 -0.6484 -1.0796 -0.8967 -1.4171 0.0011 -0.4395 0.1441 0.2807 0.0311 0.7758 0.1881 -0.8379 0.6517 1.7123 -0.9621 -0.2173 -0.8959 0.6231 -1.9177 -0.4888 -1.8825 -2.4286 -1.4116 -0.0303 1.0435 -1.4381 0.2496 -1.4209 1.232 1.2118 2.5826 2.0809 -1.6421 -1.8988 1.0502 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017AAD6000000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.8762 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18272080574564682548 11014199 57 17836366321532821054 11370993 144 18060424598965489504 11552529 35 17845370123177513667 12156800 1 15223229302826556339 12173636 292 17975691697375606389 12363563 72 18116713126060960147 12553582 1 18114175367414053363 12596602 18 14620496940085657166 12633257 1 17988656176343378387 12714826 92 17603578634537799397 13140716 1 18339366360851715563 13402501 40 18341898437383646630 13583140 156 17058926856457107753 14081887 123 18337940251547664290 14223421 5 18271518784289555560 14863182 85 16603515939455629055 16752209 62 17895743024802498653 17349148 13 16226045570710268504 17357779 13 18194947754922491207 17913733 40 17416389074017499584 1813 80 17749388217012960821 19141452 34 18413674621312082059 21421861 104 17616555268743547755 21452121 199 17974844274663419553 221490 88 18343580763995131066 23402539 116 17096092377285990916 23557571 272 18335688490468202112 23559900 14 18411411826398378528 23566358 27 18263092161597627828 469060 322 12110362569991604296 4921388 177 18261396594376247028 5364581 5 18268977839299681328 56633871 153 18267597986292812507 602551 16 18335136462911734258 81228 2 18333448750896180201 8809292 202 18412261701330253036 9709674 26 18341885312179510404 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 457.35 8.9 3.95 1.35 10.81 0.66 -0.26 5.01 -0.43 -3.85 0.17 -0.02 -0.03 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 959.224 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 214 280 113 133 272 150 143 187 246 119 71 221 52 192 262 48 95 87 132 275 199 166 189 24 224 115 35 268 93 265 56 90 217 256 279 243 184 241 99 182 72 22 105 126 54 118 139 231 195 251 191 213 140 141 77 202 138 88 128 89 98 181 135 233 204 127 101 104 102 269 210 79 205 13 236 41 253 249 177 97 58 211 230 39 172 266 154 271 36 123 1 107 193 203 239 18 80 17 50 159 190 91 257 57 188 216 32 120 152 215 276 247 46 62 178 11 122 73 155 109 59 110 267 4 282 134 117 114 180 23 219 131 130 232 153 29 167 194 124 270 176 112 69 125 40 198 53 212 261 92 83 274 218 222 258 278 169 179 220 162 147 164 242 25 70 68 108 245 116 26 259 64 28 160 238 81 277 66 165 85 175 136 49 255 20 197 42 206 86 100 10 2 185 168 234 273 158 9 55 254 149 235 208 174 16 7 21 15 161 227 121 31 170 60 129 240 244 157 33 19 225 34 144 43 186 201 151 196 142 63 248 82 76 74 5 106 163 228 45 223 200 171 252 30 75 78 111 145 51 226 209 173 146 96 65 281 94 37 264 137 183 156 207 12 61 260 38 229 237 14 47 27 44 148 8 250 263 67 6 103 84 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.18 11 0.3 12 0.42 13 0.71 14 0.09 15 -0.14 16 -0.05 17 -0.15 18 -0.15 19 0.14 2 -0.08 20 -0.15 21 0.18 22 0.08 23 0.23 3 -0.57 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.66 6 -0.57 7 0.06 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 2 6 16 22 23 rings 6 14 15 17 18 20 21 rings 6 5 7 8 9 10 11 rings 23 1 0 1 0 0 0 0 1 2