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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 1.2796 -3.6511 -4.5035 -2.0304 3.7364 -2.6087 4.1598 1.6594 -2.1147 -0.6363 -1.5381 -0.304 -2.4992 -4.6699 0.363 1.0017 1.9429 -1.6325 3.5853 5.5927 5.8639 3.8181 5.2977 -4.1264 -4.612 -6.1088 3.3589 0.1253 0.7135 -0.6921 0.4841 -0.9213 -0.3335 -2.5678 -1.3709 -1.7279 -2.2273 -3.5543 1.2701 -0.5737 -1.7115 2.5207 4.0931 6.1314 5.9234 5.3995 6.9415 3.4587 3.2387 5.8609 5.4254 -4.7904 -3.1369 -6.7536 -6.5448 -6.1655 -5.4306 -4.7885 -4.0624 -3.7247 1.3492 -1.1519 -1.4596 -1.556 -0.5223 5.5931 -1.586 -0.4538 1.509 -0.9815 -1.1642 -1.1939 0.69 0.2267 0.0817 -2.095 -1.2596 1.0497 -2.6255 1.0239 -1.6516 -0.634 0.6993 -1.0723 -1.5165 -2.8073 -2.3494 -2.7338 -4.0574 -2.0521 -2.5958 -0.9557 2.4446 3.1977 3.0656 4.5717 4.4396 5.1927 0.653 -2.8846 -2.5409 2.0905 1.2357 -2.6942 0.9107 -0.3397 -0.8382 -0.2297 -0.6735 -1.615 -3.6497 -3.0008 -2.2154 -3.1688 -1.9921 -3.6992 -4.7249 -4.1555 -3.2579 -1.5914 -2.9282 -2.4938 -0.9698 -4.4476 -2.3068 2.7147 2.5002 1.2752 4.9235 6.2623 -1.814 -0.9242 -1.4106 -3.0572 2.4469 0.3055 0.1575 0.9241 0.4653 0.6539 0.7196 0.8001 -0.7652 0.1512 0.7266 1.0096 1.0592 -1.9596 -1.1826 0.1831 -0.5849 -1.9862 -2.0031 0.1332 1.5704 -0.3729 1.2766 0.6515 -0.3648 1.5959 -0.4368 1.524 0.5076 1.3677 -0.0217 1.6994 -0.5368 -0.9505 1.1288 -1.8028 -2.2829 -1.2026 -1.669 -0.2643 1.2219 -0.0571 -0.6219 -3.0124 -1.5428 -2.5827 -2.5052 0.6954 0.5841 0.2167 -0.319 -1.4162 2.1568 1.6098 -0.8894 2.1517 -1.1046 2.4029 -3.8091 2.2607 0.466 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967B9700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.5386 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17480025194058407732 10815517 723 18127987312677084177 11331351 85 18131637777137928579 11488393 25 18048043157306979569 11513181 2 17974840985246057295 11991303 11 17762634896923350372 12160290 23 17839439116854758288 12342043 65 17703512091531319810 12422481 6 16558203613439312831 12623949 98 17905895026173934183 12788726 201 18118678820917519137 131258 43 18129394824978231652 13140716 1 18337652153510097497 13757389 114 17907040394924624740 14955137 171 18337974345314824819 15219462 58 17907824394492600234 15324884 4 18056447686740202920 15444296 121 18265633000416126697 15840311 113 18265050418663034187 1813 80 18272658973236191427 18393751 57 17769916186063435328 20600515 1 18119217676157696392 21033650 10 18042697100504466162 21120745 212 18340780247312573256 21716022 299 18266194996053579100 21756936 100 17173246139336748634 23536364 44 18336539409357074911 23559900 14 18196642107274151851 24771750 20 17541951226839304252 24893989 43 16180358641403962997 3103668 31 18265054635672163357 3388396 114 18046945746910502324 350125 39 17684351142379473265 4017518 198 17183071774105587732 4461854 278 17766307301054240073 44802255 64 17400667930097941836 508706 21 17984141449152257966 613672 6 18269536338743862574 6442390 28 16968009528805630057 6695519 79 16614217486366800427 6700243 42 17699044762717564190 7399639 24 18059558214690525674 9658208 31 17768806464596633576 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.37 10.62 7.27 2.08 0.99 12.54 -0.78 -18.84 -2.73 1.83 -1.35 0.72 0.55 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1378.426 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 377.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 7 13 8 25 24 4 14 12 16 22 21 15 5 10 19 26 23 20 9 17 11 3 6 2 18 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.11 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.4 18 0.28 19 0.3 2 0.37 20 0.3 27 0.54 29 -0.15 3 -0.5 30 -0.15 31 0.11 32 -0.15 33 -0.15 39 0.15 4 -0.68 5 -0.57 6 -0.6 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 7 -0.66 8 -0.62 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 8 acceptor 4 14 24 25 26 hydrophobe 5 6 9 10 11 12 rings 6 28 29 30 31 32 33 rings 6 7 19 20 21 22 23 rings 6 8 10 12 15 16 17 rings 33 2 2 0 0 0 0 0 1 1