67014668 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 9 8 7 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 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 3 3 4 4 5 5 6 6 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 16 17 18 19 19 21 22 22 22 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 26 54 12 13 39 13 14 13 21 8 22 23 17 20 20 10 11 12 32 11 33 34 35 36 37 38 15 19 17 18 18 20 23 25 40 21 43 44 24 41 42 45 26 46 47 27 28 48 49 29 50 30 51 31 52 31 53 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 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 -3.4816 6.5751 -3.7812 -1.753 -3.6187 4.6569 1.8212 4.1249 -4.3038 -5.3796 -4.2942 -3.2731 -3.0127 -1.0489 0.3103 2.5457 0.6 1.3199 -1.554 2.8194 -2.8575 6.0791 3.7506 6.6054 -0.4614 6.0401 -0.8037 -1.1394 -1.824 -2.1597 -2.5021 -4.5657 -5.3679 -6.3709 -4.5566 -3.5547 -2.9531 -2.3937 -4.7305 1.161 6.3101 6.5651 -0.978 -3.3404 4.0415 7.6993 6.3978 4.95 6.3176 -0.2844 -0.8852 -2.0908 -2.6882 6.2032 4.2035 -2.4005 -2.0683 -0.9101 -0.4341 -0.1602 1.4659 0.7563 -3.8095 -3.3275 -4.2278 -2.8441 -1.09 0.0344 0.2316 -0.2233 1.1688 -0.537 0.776 0.7264 0.496 -0.4075 -0.7791 -0.8098 1.9593 -2.1342 3.1961 1.4806 3.9542 2.2386 3.4753 -4.5573 -2.2927 -3.7482 -5.2536 -3.7978 -2.1813 -3.415 -2.1999 -1.2672 -1.1855 0.5175 1.5316 1.028 -1.5345 -0.8858 -0.0251 -2.0969 -2.9538 3.5838 0.5181 4.9171 1.8659 -3.2498 -2.2129 -2.5573 0.6962 0.9225 2.3717 0.6421 -0.4629 -0.1937 -0.8779 -1.8063 -2.3191 -0.3916 1.3636 1.5801 1.1073 1.1286 0.0862 1.6959 2.6286 0.0977 2.9847 0.6121 1.4595 -0.7671 -0.5125 -1.267 0.0341 -1.6337 -0.5401 -2.2079 -1.6612 -0.1391 -2.1256 -1.6898 -2.5477 -2.9832 -1.2055 -0.0705 1.0262 2.4773 1.3485 0.9433 3.1483 3.7974 2.1772 -0.7238 -1.5056 -1.3528 -0.5967 0.9074 -2.0714 -0.1148 -3.0804 -2.8502 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FE900C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.3385 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.972 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11331351 85 18270695258970901769 11497681 19 18058454373682973782 12166972 35 17910384323765820647 12633046 712 17632296749042802736 12788726 201 18041819745959258137 13009979 54 18127704931288070699 131258 38 16623185025418880095 13383661 66 18200026373393676526 13583140 156 16271932584230053674 13690498 29 18189353311496455518 13911987 19 16878523331021435146 14537116 161 17102785233857317567 14556957 393 17894922853394211494 14674994 50 18411980244098310253 15320294 125 18058749012941059075 17357779 13 17604146038061128809 21236236 1 17603875451496563016 21344244 181 17909537373204235165 22122407 14 11603117123346553694 22620623 9 18334570213911720192 350125 39 17531547398909891304 437795 70 18043786849972012583 46194498 28 16157366994747705819 484985 159 18130508518081597015 497634 4 18130797771629151208 5080951 261 17987497295942221866 5171179 24 18264202676525895392 57527295 17 17241863537205658371 59025328 239 18049428542538271509 5969126 39 18261943150423863584 6677587 24 15959431906788322095 70251023 43 18262792007512214816 7237137 82 17677348121294340572 7970288 3 17415837152723475279 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.94 12.89 5.17 2.81 21.08 0.11 0.47 -15.76 -6.21 -9.35 -5.36 -2.36 0.1 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1303.337 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 27 4 31 19 34 32 16 29 37 11 26 17 20 36 14 22 21 30 24 25 6 33 8 28 9 18 13 23 7 10 2 35 15 12 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.19 10 -0.2 11 -0.2 12 0.46 13 0.72 14 0.31 17 0.31 18 -0.15 19 -0.15 2 -0.68 20 0.54 21 0.16 22 0.26 23 -0.3 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -0.87 30 -0.15 31 0.19 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 39 0.4 4 -0.62 40 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 6 0.31 7 -0.57 8 -0.71 9 -0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 7 acceptor 3 7 8 20 cation 4 3 4 5 13 cation 5 6 8 16 20 23 rings 6 25 27 28 29 30 31 rings 6 4 5 13 14 19 21 rings 6 7 15 16 17 18 20 rings 31 0 0 0 0 0 0 0 1 3