9831626 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 8 8 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 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 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 14 15 15 15 16 16 16 16 17 17 18 18 18 20 20 21 21 21 21 22 22 24 24 24 25 25 26 26 26 27 27 28 28 28 30 30 31 32 32 32 33 33 33 34 34 34 35 36 36 37 37 38 39 39 40 41 41 42 42 43 43 44 44 45 12 13 12 67 19 23 29 12 15 19 11 18 23 17 25 34 13 29 62 35 38 79 12 14 46 19 24 20 47 48 23 28 49 17 22 27 50 26 51 20 52 53 54 55 22 25 29 56 57 58 32 33 59 60 61 31 63 64 30 36 37 65 66 31 35 38 68 69 70 71 72 73 74 75 76 39 40 77 41 42 78 40 80 81 43 82 44 83 45 84 45 85 86 1 1 1 1 2 2 2 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 11 7 12 14 46 3 1 12 1 2 6 11 1 1 13 1 19 9 24 2 1 15 6 23 28 49 1 1 16 17 22 27 50 3 1 17 8 16 26 51 3 1 21 22 25 29 56 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 -2.8727 -2.8371 -1.9893 -6.5218 0.5208 -3.3624 -5.8911 2.818 -0.6171 8.6255 -5.0009 -3.5207 -1.8894 -5.456 -4.326 4.1905 4.0768 -7.0731 -2.3951 -6.9635 1.6761 2.9581 -5.6769 -1.8063 1.6454 5.3464 5.5024 -4.3745 0.4838 6.5852 6.5968 -3.175 -1.258 2.6647 7.8466 5.7728 -3.2538 7.8767 8.1199 7.0525 -2.046 -3.4459 -1.0084 -2.4083 -1.1896 -5.2811 -5.2063 -5.0258 -4.0665 4.2116 4.0392 -7.9826 -7.0223 -7.4485 -7.426 1.6428 2.9756 2.9786 -1.1297 1.5727 0.7298 -0.5349 5.3562 5.3284 -5.3281 -4.362 -3.1711 -3.5702 -3.0976 -3.9126 -0.237 -1.2263 -1.8831 3.4094 1.6928 2.7403 4.9953 8.33 9.6054 9.1051 7.2241 -1.8893 -4.3902 -0.0598 -2.5489 -0.3815 -1.9658 0.0797 -0.3931 0.4871 -1.1387 -0.056 -0.6799 1.1383 -1.4689 0.6615 -0.8253 -0.7006 -1.838 -2.1457 0.9131 -0.6902 0.8662 -1.5169 -0.6929 -2.1192 -0.7767 -1.1624 0.2035 -3.1389 0.7183 1.4148 -1.0149 2.1983 -1.1494 -0.1686 0.9834 -3.5261 -4.2651 2.5496 -0.3667 -2.1145 3.1357 1.4848 -1.4448 -2.3167 3.0544 4.0668 3.9226 4.935 4.8629 -0.0027 -2.2152 -3.0116 1.1236 -1.2265 1.3942 -0.9266 -2.2856 -1.4617 -3.1075 -1.3414 -2.2511 -0.7253 -3.0339 1.3012 0.9286 -1.467 1.0396 2.5098 2.714 2.0162 -0.1816 -2.7627 -4.4549 -3.6964 -4.0596 -5.2059 -4.4304 2.8517 2.7236 3.2112 -2.8364 2.3464 0.7939 -1.6111 -3.1783 2.3333 4.1297 3.8669 5.6667 5.5387 0.8818 2.0227 -2.1149 -1.6294 -1.6047 -0.2388 0.2638 1.5562 0.399 0.0348 1.4146 1.0415 -0.1561 2.0383 -0.7484 0.5042 0.8189 0.3924 -1.0026 1.7879 0.4543 -0.2779 -0.7798 -0.9328 0.7696 1.5773 -0.1908 0.0627 -0.3771 0.0791 0.8901 -1.4971 -0.0538 1.9216 -0.45 -1.0159 -0.3041 0.8509 -1.2905 -1.5578 0.3741 -1.3146 0.0347 -1.6542 -0.9794 2.0878 3.1008 1.5224 -1.7942 1.4647 -0.1479 0.2484 -0.3861 2.5194 1.857 1.3967 -0.4127 -1.2857 -1.79 -0.1596 1.3387 1.411 2.6081 1.6125 -0.1171 1.1434 2.8973 -2.1743 -2.0737 -0.706 0.2828 -0.6148 0.8303 2.6643 2.3987 1.0514 -1.2493 1.3204 -0.1736 -1.7106 -2.1996 1.1688 -1.8481 0.5603 -2.4444 -1.2439 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009604CA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.0461 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.978 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18270962337175512102 10670039 82 18335981965504383996 11007060 377 18411985732628600146 117089 54 18411421713207846288 12128747 34 18339080381066650630 13811026 1 18341610404576904520 14068700 686 18338518513144456895 14118638 360 17967249763483613322 14512766 119 17969784073303138372 14856354 85 18260839223258789154 15183329 4 17132396116567972582 15276724 80 18342735200793274886 15328684 2 17023453163061971344 15361156 5 18337956817843413638 15419008 47 18412826893109586000 16067689 391 17056115109468071508 18608769 82 18409731789330951803 19611394 137 18042695077558714875 208703 8 18187648032980869140 21033648 144 18202277022408593302 21927370 108 18188226368281968689 25019877 29 17489597792062775423 2747138 104 18334019410331540488 335507 130 18410857703214530988 3383291 50 18260833734649541435 4046055 25 17197108053519784687 44880168 125 18131626811464117387 484989 97 18271810056883071472 9896288 288 18339645521379812569 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 871.83 22.11 5.29 1.75 34.68 5.23 0.15 -6.44 1.1 -6.53 -2.07 -0.9 0 4.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1936.231 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 461.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 288 122 163 200 256 293 260 42 25 216 280 123 243 292 83 73 144 266 217 188 154 234 170 8 285 236 190 226 174 179 224 169 158 142 223 30 113 258 19 257 202 265 241 143 283 239 124 233 47 69 247 198 128 240 228 147 274 264 15 204 92 119 168 52 146 34 270 43 249 61 161 72 251 151 218 287 215 295 199 227 191 221 120 210 29 38 79 60 14 296 205 9 194 248 203 117 282 55 145 162 81 18 175 67 21 186 262 80 131 39 211 250 115 208 177 289 220 132 149 130 56 85 58 48 125 78 74 118 86 28 197 104 181 182 273 82 237 41 284 153 16 6 33 254 231 281 126 166 238 96 112 209 62 176 267 192 7 13 156 232 88 172 22 26 136 271 97 193 63 164 106 259 160 68 276 201 138 301 114 159 66 103 148 141 59 129 94 167 290 302 5 253 135 105 31 53 110 32 90 235 84 242 70 99 299 121 75 261 291 12 140 116 36 100 268 189 133 185 212 263 76 95 111 93 244 35 300 269 23 214 180 195 77 107 109 27 101 222 64 245 206 3 272 219 196 2 89 171 102 51 127 184 24 91 65 229 98 45 139 157 278 54 137 87 108 207 20 46 40 225 230 4 294 173 187 10 44 50 275 49 298 252 213 71 165 297 246 57 155 150 37 279 183 152 277 134 11 286 178 17 255 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 50 1 -0.56 10 0.03 11 0.3 12 0.86 13 0.64 15 0.36 16 0.14 17 0.27 18 0.3 19 0.57 2 -0.68 21 0.06 23 0.57 25 0.27 26 0.18 27 -0.14 28 0.14 29 0.57 3 -0.57 31 -0.18 34 0.27 35 -0.15 36 -0.15 37 -0.14 38 -0.3 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.57 6 -0.66 62 0.37 67 0.4 7 -0.66 77 0.15 78 0.15 79 0.27 8 -0.81 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 9 -0.73 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 9 donor 3 24 32 33 hydrophobe 5 1 6 12 13 19 rings 5 10 30 31 35 38 rings 5 7 11 14 18 20 rings 6 16 17 26 27 30 31 rings 6 27 30 35 36 39 40 rings 6 37 41 42 43 44 45 rings 6 6 7 11 12 15 23 rings 6 8 16 17 21 22 25 rings 45 7 3 4 0 0 0 0 1 2