63047698 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 16 8 8 8 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 15 16 17 18 18 18 19 19 19 20 17 20 12 18 13 19 15 7 15 25 16 20 8 9 21 10 11 22 23 24 12 26 14 27 13 14 28 16 17 29 30 31 32 33 34 35 36 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 7 5 8 9 21 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 5.7837 -3.2584 -4.7458 2.9835 1.3673 3.279 0.2839 -1.0453 0.3528 -1.5423 -1.7913 -2.7851 -3.5312 -3.0343 2.6373 3.6394 4.9549 -2.4334 -5.4444 4.3297 0.4743 0.2753 -0.4557 1.3046 1.1936 -0.9212 -1.418 -3.5578 5.4609 -2.9653 -1.4851 -2.2897 -4.8965 -5.7015 -6.3886 4.2868 1.1738 1.9962 0.4486 -2.1547 -0.4985 1.3608 -1.3615 -0.8809 -1.5447 0.3455 -1.6572 0.7956 0.0193 -1.2072 -0.9822 0.0324 -0.2627 2.7273 -0.4045 2.0547 -2.3521 -0.5894 -2.1941 -2.0004 0.4988 0.9131 -2.6148 -1.8624 -1.2177 3.653 3.0197 2.1872 -0.531 -1.3623 0.0921 3.1239 -1.0044 0.7847 -0.9809 0.2562 0.3885 -0.3927 0.8277 0.3523 2.3511 0.7936 -0.5345 0.3481 -0.5386 -0.9799 0.1393 -0.277 -0.5675 1.69 -1.8858 -0.7702 0.3933 2.882 2.7044 2.646 0.2961 1.4776 -0.8882 -1.6676 -0.5473 1.9337 1.2263 2.6321 -2.8258 -1.4207 -2.133 -0.9266 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C2081200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.6726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 17822010951395328862 10871710 139 18338802213178191669 12363563 72 14117805725782742914 12633257 1 17531238500919722032 12788726 201 18060699468688602691 13583140 156 13479412846350949814 14251764 38 18200593739248529672 14848178 96 18115030818047746444 14931854 50 18412829092459921580 15183329 4 18334582322437403750 16994733 274 16878489152441729685 17357779 13 13901908860941963618 17959699 21 18187636986371807037 1813 80 17539106382337101818 18186145 218 17749116552042409770 193927 3 12895078456694567246 19784866 240 13614241529222540199 20300324 65 18202567284587580953 20612939 158 18187645769975806294 20693207 138 16128359515431882231 20871999 31 17775287161981518259 21033648 29 16443062794490857422 212916 134 13551463731892658413 21315763 76 18187079585701118868 21618674 25 15647325300331193883 21864079 5 18190469259373665008 22079108 93 17822870722644367651 22926399 37 18260543429298411511 23366157 5 17910116807216609255 23402655 69 18411422813045540886 235170 7 16630538331910621316 23559900 14 18129091406570922736 312425 83 17844831216957457148 351380 3 11167946857411104876 4028521 119 18260546744733699676 474 4 18113620097051937706 58807428 26 11098128912946148505 633830 44 18189628132915002506 9981440 41 18046342200667138290 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 387.87 11.99 2.31 1.59 6.9 0.91 0.45 4.48 -7.26 0.05 0.92 -1.43 -0.03 -1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 804.293 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 95 3 71 24 84 65 86 60 80 44 81 90 6 51 34 92 75 73 85 50 87 45 78 69 94 91 7 88 40 36 96 89 19 26 47 70 63 39 68 23 8 59 9 83 37 20 43 28 52 82 22 57 29 74 2 42 56 55 38 76 27 58 66 72 67 18 32 54 17 31 21 49 33 35 16 77 41 93 53 48 30 61 10 64 12 15 46 4 11 25 79 62 5 14 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.08 10 -0.15 11 -0.15 12 0.08 13 0.08 14 -0.15 15 0.72 16 0.14 17 -0.11 18 0.28 19 0.28 2 -0.36 20 0.23 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 36 0.15 4 -0.57 5 -0.73 6 -0.57 7 0.44 8 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 16 17 20 rings 6 8 10 11 12 13 14 rings 20 1 0 1 0 0 0 0 1 2