9960870 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 87 88 89 90 91 17 17 8 8 8 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 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 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 22 23 23 23 25 26 26 27 27 28 28 28 29 30 30 32 32 32 33 33 33 34 34 35 35 36 36 37 37 38 38 39 40 40 40 41 41 41 42 42 42 43 43 43 29 31 10 21 24 25 12 13 14 15 16 17 18 20 25 24 32 33 11 18 19 12 44 45 46 47 15 48 49 16 50 51 52 53 54 55 22 23 24 56 57 26 27 21 58 59 60 61 62 63 64 65 66 67 28 29 68 30 69 34 70 71 31 31 72 73 74 75 76 77 78 35 36 37 79 38 80 39 40 39 41 81 42 82 83 43 84 85 86 87 88 89 90 91 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 3 11 18 19 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 87 88 89 90 91 0.5921 -0.841 0.0284 -5.0343 3.4659 -2.5698 -4.7476 2.3492 -6.01 0.4479 -0.3436 -1.8409 -3.9239 -2.6259 -4.6904 -3.3934 -5.4779 1.973 0.1278 1.8795 0.3782 -4.882 -6.9172 -5.5007 3.1275 0.4538 -0.4891 3.5635 0.1628 -0.7799 -0.4541 -6.5694 -6.031 4.354 3.7052 5.7395 4.4418 6.4761 5.8274 3.7479 7.9575 3.6329 8.6901 -0.1143 -0.0195 -2.2018 -2.0468 -4.4797 -3.8698 -3.1033 -1.6242 -4.1818 -5.6864 -3.4077 -2.8052 2.5186 2.3152 2.1393 2.3941 0.0417 -0.1647 -4.9496 -3.8436 -5.4404 -7.0152 -7.6132 -7.3022 0.9367 -0.7614 4.1713 2.6814 -1.2614 -7.6513 -6.1629 -6.3956 -5.3955 -5.6569 -7.0598 2.6249 6.2453 6.4022 4.2811 2.7458 8.301 8.2369 4.621 3.0651 3.1196 8.4021 9.7718 8.4668 5.3066 7.733 2.6646 -4.6911 -0.8044 0.5793 -1.3162 1.1743 -3.4496 2.5311 1.3962 1.677 1.0019 -0.5889 -0.1493 -1.7396 -2.4139 2.261 3.8466 1.3616 1.5815 -2.7966 -1.9116 -3.6063 0.0671 3.993 4.8928 -0.0472 5.1855 6.0855 6.2318 -2.1914 -4.5288 -1.3004 -2.4815 -1.2869 -3.6491 -2.4544 -3.6355 -4.9119 -2.4396 -5.073 -2.1034 0.4491 1.2633 1.8519 2.591 1.3622 1.8312 -0.3327 -0.9649 -0.3605 0.2399 -2.5585 -2.0792 3.1453 2.0715 0.5081 2.246 1.8424 0.6767 -2.0126 -3.1362 -3.6472 -1.3912 -2.7594 -1.2257 3.1832 4.821 0.8249 -0.0541 6.8906 -2.2198 -1.2816 -2.1259 -4.25 -5.4603 -4.6797 -2.4919 -0.366 -4.545 -5.7748 -4.9396 -3.4138 -1.7144 -5.0944 -4.2483 -6.0089 -1.1147 -2.1025 -2.8365 -3.4296 -1.8382 2.357 -0.4694 2.3314 -0.297 -0.4464 1.8552 1.2023 0.9823 0.3032 0.3354 -0.6747 0.5904 -1.3351 -0.0694 -1.0772 0.9448 0.2516 3.2221 3.2175 -2.4371 -1.3245 -0.0918 1.5264 -1.0967 0.9375 0.0876 -1.7592 0.2751 -1.0733 1.692 2.1867 -0.1256 -0.4858 0.0357 -0.6849 -0.1636 -0.5239 -1.07 0.0094 -2.5835 -1.2869 0.7987 -0.7376 1.3567 -0.2323 0.2018 -1.3909 1.5464 0.8204 -2.2824 -1.5697 0.6578 -0.9296 1.3007 -0.0742 3.8552 3.6156 4.2261 2.9269 -3.1972 -2.3796 -2.852 -2.2854 -1.3607 -0.5648 -1.6379 1.986 -0.1805 -0.5632 0.8246 1.5287 1.2702 2.7722 3.0324 1.7549 2.5263 -0.6112 0.3167 -0.6826 -0.6517 -0.6239 0.3793 0.7839 -3.0556 -3.0275 -2.8259 -1.6595 -1.1201 -2.0695 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097FDA600000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.2383 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.899 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17690554608732113031 11093857 51 17763740297030800640 11297750 10 18271794714964712752 11399939 17 17622155089268177398 11607047 141 18118138085642995139 117089 54 18341615927430892491 12977781 61 17697564755752636394 131258 43 18338805610565829756 14068700 686 18340761547689149960 15664458 57 17975437740929418806 15803439 3 17107045526880010156 15911013 46 18059290946795704234 21716022 299 18189911966066668468 22440779 20 18199451204400313884 23559900 14 18194108832557062869 24771750 20 17394457234925407540 3388396 114 18043841825601556516 4017518 198 17760651769781845156 4046055 25 18408322159922020740 4394409 98 16607715442556070082 4435113 14 18044386156497358915 6376802 90 17908122306361893752 9831232 110 18195238039689730111 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 851.13 17.81 11.93 2.77 12.78 18.08 0.64 -39.29 -3.76 -7.62 -7.23 -0.41 1.49 3.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1763.029 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 490.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 6 2 219 130 191 215 99 181 193 144 178 137 201 27 237 287 38 200 129 187 174 170 85 277 218 40 274 43 107 119 185 89 233 182 189 226 273 254 232 172 283 110 139 109 96 131 281 98 105 21 16 134 97 169 154 140 145 47 284 224 123 168 165 32 238 269 261 150 100 222 55 272 240 75 62 263 108 157 212 186 117 231 127 17 34 73 236 265 220 135 79 155 225 244 121 142 114 126 177 221 72 149 156 247 67 280 163 253 93 138 275 147 259 180 45 112 234 128 53 192 184 70 266 197 235 74 115 216 199 59 91 251 118 171 206 160 8 101 176 104 116 282 50 122 210 242 209 64 25 54 207 217 257 84 270 136 194 183 88 175 214 52 46 203 60 161 86 23 188 106 267 148 42 167 243 173 124 143 29 31 166 39 190 151 15 81 246 239 71 4 153 92 286 61 36 255 204 198 5 205 285 58 120 95 102 77 202 278 162 68 250 44 146 19 241 164 158 196 87 49 56 211 252 22 133 111 83 141 18 208 152 94 268 229 245 258 20 80 7 10 256 271 132 262 37 11 260 9 26 248 41 65 76 264 24 223 35 14 78 276 51 159 279 179 48 249 57 69 113 30 103 230 1 28 12 66 213 90 227 63 13 33 125 82 3 195 228 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.18 10 0.42 12 0.27 13 0.27 14 0.27 15 0.27 16 0.27 17 0.33 18 0.3 19 -0.14 2 -0.18 20 0.3 21 0.28 24 0.57 25 0.57 26 -0.15 27 -0.15 28 0.2 29 0.18 3 -0.56 30 -0.15 31 0.18 32 0.3 33 0.3 34 -0.14 35 -0.15 36 -0.15 37 -0.14 38 -0.14 39 -0.15 4 -0.57 40 0.14 41 0.14 5 -0.57 6 -0.81 68 0.15 69 0.15 7 -0.81 72 0.15 79 0.15 8 -0.66 80 0.15 81 0.15 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 3 acceptor 1 4 acceptor 1 42 hydrophobe 1 43 hydrophobe 1 5 acceptor 1 6 cation 1 7 cation 3 17 22 23 hydrophobe 6 19 26 27 29 30 31 rings 6 3 8 10 18 20 21 rings 6 34 35 36 37 38 39 rings 6 6 7 13 14 15 16 rings 43 1 0 1 0 0 0 0 1 1