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2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 12 13 14 16 17 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 1.3511 2.0722 2.3818 4.9936 -3.6509 9.0055 -8.5645 -7.3594 3.5536 -4.0481 -8.1303 1.5256 2.1799 2.5146 3.3603 0.1766 1.4499 4.6812 1.7644 4.1556 -0.9273 0.0078 2.555 5.8262 3.7408 -2.2015 -1.2662 -2.3709 5.9268 -3.3533 6.7832 6.997 -5.2003 7.8536 -3.6603 7.9604 -6.4878 -2.6597 -6.9797 -7.1881 5.2274 -8.3803 -8.8349 -8.6341 9.9548 -8.1015 1.065 2.4604 0.8824 4.3413 4.996 0.8468 5.0572 -0.8743 4.3485 -1.4151 -3.3594 6.7355 7.0811 -5.0795 -5.2193 8.5685 -3.2309 -4.5475 -1.7453 -3.085 -2.3799 -6.4788 -6.8319 5.9691 5.5726 4.2885 -8.9448 -9.7528 -8.3203 -9.7281 10.4687 9.4976 10.7157 -8.2317 -0.0231 5.537 -1.9831 -3.0571 -1.3505 -1.2798 -3.9317 -2.1152 -0.133 0.9464 -0.7079 0.3157 1.5764 -0.7821 1.254 0.0817 0.3043 -0.81 2.8945 2.2257 0.0295 -0.0827 3.8872 -0.9474 3.5553 -0.1873 -0.2997 -0.3519 -2.0655 -0.2426 0.0602 -2.1773 0.9743 -0.0517 2.233 -1.1704 0.7557 2.9539 -0.5235 1.8347 -4.1245 1.6137 0.311 -2.0675 -0.2146 -2.6642 -0.6411 0.4022 1.1468 -1.7917 -0.2869 3.1418 1.9935 0.145 4.3328 -0.4295 -0.5213 0.928 -3.0483 0.185 1.92 0.764 2.0952 2.8574 2.3795 3.1644 3.9101 -1.4074 2.8523 -4.8119 -3.7593 -4.6665 2.4448 0.0749 -2.6677 -2.0337 -0.1249 0.7292 -0.4666 -4.3493 2.7787 0.6165 0.0175 -0.2465 -1.3557 -2.1062 1.0907 1.7438 0.8934 -1.1785 -0.495 -0.2801 0.2528 0.21 0.9253 0.3221 -1.8042 1.4893 0.1448 1.5082 -0.5283 1.6964 0.7283 0.5279 1.4044 -0.0038 2.2209 1.3709 -0.2928 -0.8899 0.4721 -1.1803 -2.0685 -0.4153 -0.6047 -1.2415 -1.3276 -1.4843 -1.1565 -0.8138 0.6701 -0.1308 0.016 -0.3232 -2.1159 0.9434 -2.2065 -2.2257 -2.2182 1.8349 2.4004 -0.3799 2.0594 -1.6043 1.8619 3.2899 1.7902 1.1197 -1.8253 -2.8212 -2.6236 -0.4076 0.391 -0.4661 -1.6411 -2.4712 -1.0303 -1.5321 -0.9426 0.2517 1.6426 0.8116 0.2782 0.5409 -1.1836 -0.2924 -1.1528 -2.432 -2.8617 1.9135 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B18D4500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 170.0952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.046 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11115154 58 18410295783605296328 11135926 11 14908176426873985557 11443803 9 14273463586990275408 11456790 92 16702023089006533219 11621639 179 18116699725779010013 11672396 43 17918280843854596033 11828042 200 18411423874071729588 12013929 2 18341045226248152637 12144600 37 18338233869141017979 12166972 35 17775273963674047288 13782708 43 18187357719419704043 13811026 1 18410290324294869546 13947947 19 15574719114558121707 14294032 229 16226033484725317879 14747282 305 15625116222028223358 150020 25 18334005104433611933 15064986 266 18130793330522210177 15198563 99 18267879290035268964 15439362 3 18197489839403370264 18608769 82 18040713650289035359 20105231 36 18413670201585734071 21792965 169 17846504759137721657 23569943 247 17755854217205344210 23576562 1 18339920541104658300 249057 3 18271800228863612412 4098825 35 18412537722083600161 4516262 110 12612752437047304458 484989 97 18335982047535920345 49967989 163 16443636808982050355 5028188 123 17967814943036283695 57527295 17 18041560226707749880 5776283 40 18333732420643377146 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 900.24 29.56 4.45 1.99 24.03 3.11 -0.23 -20.29 10.83 -1.87 -1.27 -0.95 -0.1 4.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1951.409 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 497.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 196 148 320 408 242 134 280 397 173 325 13 403 212 302 407 9 346 312 295 118 111 83 284 226 266 183 371 208 393 126 172 162 73 84 186 174 331 55 92 411 244 158 309 383 339 76 385 247 376 358 350 2 195 80 402 115 229 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159 316 27 178 279 63 344 198 225 129 30 231 246 283 180 122 18 286 360 330 191 75 304 54 29 329 15 190 205 125 322 42 215 370 211 219 236 257 28 288 36 243 72 338 297 179 373 41 277 155 114 386 264 8 348 136 368 10 144 323 245 254 17 139 375 91 184 56 137 201 182 313 40 96 6 44 4 48 170 99 192 132 93 181 77 3 291 102 26 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 58 1 -0.18 10 -0.66 11 -0.21 12 0.35 13 -0.14 14 0.57 15 0.12 16 -0.14 18 0.44 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 0.18 24 -0.14 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.54 31 -0.15 32 -0.15 33 0.44 34 -0.15 35 0.3 36 0.08 37 -0.14 39 0.21 4 -0.36 40 -0.15 41 0.28 42 -0.15 43 0.21 44 0.55 45 0.28 46 0.66 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 62 0.15 68 0.15 69 0.15 7 -0.65 73 0.15 74 0.15 8 -0.57 80 0.5 9 -0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 46 anion 5 9 12 13 14 15 rings 6 11 37 39 40 42 43 rings 6 13 15 19 20 23 25 rings 6 16 21 22 26 27 28 rings 6 24 29 31 32 34 36 rings 46 1 0 1 0 0 0 0 1 1