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-1.2242 2.1696 3.1255 0.1643 1.425 -0.362 2.2559 4.2247 0.2604 1.3058 1.7905 0.0034 -3.7344 1.0798 5.3545 -4.8484 -3.8996 6.0346 5.2721 -6.1274 -5.1785 -6.2924 -7.6377 -0.3344 -0.6867 -1.2066 3.0727 -2.4108 -0.4854 1.3825 2.6287 -0.5494 1.3645 5.6562 -4.7336 -3.0874 6.9642 5.3727 -6.9913 -5.2365 -7.1435 -7.2735 -8.7008 -1.3134 -1.2124 -0.0485 -0.9793 0.3862 0.4377 2.0718 -0.2106 -0.4046 1.7953 -1.8593 -0.0892 -0.2136 2.5829 0.8335 2.3717 -2.2354 -2.8261 3.9304 0.3193 3.7141 4.4947 -3.5783 -4.1692 -0.0595 -4.5453 0.9267 -0.071 0.1016 -0.062 -1.2034 0.0784 0.251 0.2394 0.5465 -0.1307 1.826 -2.5968 4.5487 -0.3384 4.1497 5.5393 -3.8706 -4.9227 -5.5909 1.9529 -0.1955 0.1163 0.0436 -2.2037 0.0688 0.371 1.4645 -0.3394 0.6492 2.6205 -0.8011 -1.1371 -1.953 -1.3859 0.5663 -0.3323 0.7524 1.0277 0.9827 1.1298 -0.312 0.0678 0.5045 -0.7071 1.8389 1.9334 0.4188 0.883 -1.5564 2.2097 1.7309 2.026 0.5114 0.2085 1.3149 -2.0533 1.0482 -1.1671 -2.8034 -2.7113 0.512 -1.7032 -0.8637 -2.8006 2.0486 2.2305 -0.2216 0.5174 1.7615 2.8684 2.0169 2.6515 -0.0422 1.3869 -1.8988 2.1219 -1.8801 -3.3436 -3.1065 1.1709 -2.7798 -3.1363 -3.3318 -3.0419 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90BA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.9196 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.874 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18041571311712320247 10305334 12 17762299877222514152 10369192 42 17095535023200716463 10673678 19 17530971258847880598 10675989 125 18336838528507882056 10693767 8 17989208109684892071 10721379 63 17315073251498535178 11115154 58 17346330284106837033 11297750 10 17544784647019293602 11421498 54 18268722605697007098 11578080 2 17828501485152829460 11720765 8 17775286096851514080 12202916 173 18202007621223262046 12293681 160 18337408083999620722 12717326 69 12749795604792956461 12788726 201 18197803045729422922 131258 43 18052252895900770330 13149001 5 18195825174202360160 133893 2 17098923538097054066 13540713 4 17981057623846791584 13636023 51 17168420463858809267 13911987 19 18263667133122078438 140371 6 18126872567080195272 14068700 675 16486707883091875496 14400156 260 18126297345640338569 14400156 266 17829887634392401350 14931854 50 18337971003793098404 14955137 171 18263908987004684210 15324884 4 17972327484342836217 15775530 1 17691694797862851536 15961568 22 16225768502196028527 18681886 176 17418371402760343837 20465049 17 18411989087013888619 20775438 99 17773581917993631111 21033648 29 18115589407950070181 221357 26 18272373066180597397 22393880 68 18338231682696845503 23523766 6 17755283588050928419 23536364 44 18269565939721939436 23559900 14 17274813701782504087 25223398 141 17823993431391223387 3380486 77 18259707783735438120 3388396 114 18196677119963392198 3633792 109 17895766102152429766 3729539 64 18263377931705119102 44802255 64 16808175482408337582 513532 50 17846202384860172274 5252454 2 18186794816505428615 6086070 43 18411697725075275483 9658208 31 18116154565437222443 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 674.59 13.8 4.94 2.82 25.11 0.41 -1.09 -2.5 -16.71 -4.99 5.08 -1.75 0.07 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1505.445 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 355.8 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 18 38 48 17 25 45 28 27 23 51 31 42 36 43 33 39 46 49 50 34 40 41 9 10 47 37 21 29 19 44 20 16 5 30 32 26 6 22 35 24 14 52 2 12 4 3 15 11 7 8 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.19 10 0.12 11 -0.14 12 0.63 13 0.57 14 0.18 15 0.53 16 -0.15 17 0.19 18 -0.15 19 -0.15 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 0.08 35 0.28 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.48 7 -0.63 8 -0.55 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 4 20 27 30 31 rings 6 10 14 16 19 21 22 rings 6 11 17 18 23 24 26 rings 6 25 28 29 32 33 34 rings 6 6 7 10 12 14 15 rings 35 1 0 1 0 0 0 0 1 3