60184505 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 9 8 8 8 8 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 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 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 18 18 18 19 19 20 20 21 21 22 22 23 23 23 24 25 26 26 27 28 28 29 29 30 30 31 31 32 32 33 34 34 35 35 36 27 9 11 14 48 16 17 10 17 46 16 18 47 17 20 51 10 14 37 12 38 13 15 39 13 40 41 44 45 16 42 43 19 49 50 21 22 27 28 24 52 25 53 24 25 26 54 55 29 30 31 32 56 34 57 35 58 33 59 33 60 61 36 62 36 63 64 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 9 2 10 14 37 1 1 10 6 9 12 38 1 1 11 2 15 13 39 2 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 -0.8756 4.5473 5.7172 3.7974 -0.1698 1.7358 2.7206 -0.1082 4.0428 2.5388 4.5128 2.2781 3.1915 4.3539 4.8079 3.7423 0.4137 1.5749 0.2864 -1.4027 -0.552 -0.0719 -2.107 -1.7487 -1.2686 -3.3487 -1.7561 -2.3273 -4.5187 -3.3759 -3.0339 -3.6052 -3.9586 -5.7161 -4.5731 -5.7433 4.5822 2.21 5.3108 1.3392 2.99 5.7552 4.924 4.1866 3.7545 2.1169 2.7934 5.8911 1.6868 1.5693 0.509 -0.2852 0.5681 -2.3915 -1.5333 -2.1306 -4.5151 -2.473 -3.3088 -4.3265 -4.9537 -6.6272 -4.5945 -6.6755 3.1293 0.2662 2.7637 -0.7178 1.6902 1.3269 -2.563 2.2328 1.0596 0.7791 -1.1418 -0.6974 -1.5779 2.5226 -1.8706 -1.6294 1.7506 -2.57 -2.407 2.75 -1.3273 -3.3349 -2.1035 -1.1755 -3.1832 -1.9465 3.19 2.8183 -2.5303 -1.2114 3.6982 3.3264 3.7664 -2.3791 -1.0601 -1.644 0.7631 1.2228 -1.3631 -1.054 -2.6407 -1.5127 -2.9477 2.7702 3.1843 1.3221 -3.3132 3.7017 -1.7939 -3.535 2.2136 -0.5948 -4.1843 -0.3289 -3.9161 2.496 -3.1065 -0.7482 4.0405 3.3788 4.1617 -2.8336 -0.487 -1.526 2.8516 -0.506 -1.5952 2.3831 -1.9558 -0.6983 1.4686 0.3272 -1.5872 -1.7644 -0.7931 -1.8024 -1.3707 -1.2958 0.512 1.5622 -0.8763 2.349 1.5958 0.5665 1.8734 0.6179 0.1951 1.1731 -0.0823 -0.5307 1.8421 -0.4757 -0.0451 -1.7157 2.0755 -0.2422 1.0333 -0.7446 -2.4153 -1.9297 -2.4986 -2.7118 -1.512 -2.2154 -1.4676 0.9348 0.3399 -0.2426 -1.929 0.2432 0.7877 -1.4065 3.1139 2.8687 1.1352 2.6305 0.3942 1.4023 -0.8408 -1.4882 0.8772 -2.1073 3.0688 -1.0527 1.2152 -0.3665 -3.3375 -2.4743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039657B900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.5512 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.952 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18044114538796945220 10675989 125 18117276071751010621 11513181 2 18269281153599977702 12156800 1 18199729385273602257 12355185 1 18054778748986983560 12788726 201 18342177803705001023 13165054 235 18119224200766673927 13636023 20 17553478484958451574 140371 6 18046644565853664692 14464042 87 18334566924041053071 14681490 219 18268431403168016823 15297060 5 17913760631267754243 15351339 4 18189322615291461499 15968369 153 18413114961409209089 20737093 15 17470131819657897165 20764821 26 18334860476787462784 3027735 51 18341623598532127119 3388396 114 18337962306410886372 38695281 34 17763756390679641645 469060 322 16955593404958878779 50150288 127 18057629631865714937 513532 50 17840564201292762231 56611832 30 17265494379124183863 5895379 119 18340204086108087150 6036956 94 17830471813926367556 6287921 2 17045421168849692355 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 695.17 11.28 5.71 2.63 1.77 3.9 0.59 -1.74 -5.48 -4.78 2.36 0.23 0.33 -4.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1493.942 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 381.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 68 55 2 105 108 86 106 109 58 3 60 30 81 104 27 40 111 28 87 37 74 10 59 25 56 97 21 50 64 61 31 14 16 34 84 94 101 89 69 17 63 72 103 19 93 15 82 77 88 8 44 67 11 85 24 62 112 13 100 79 48 75 83 57 92 20 102 51 32 38 49 29 43 91 41 71 39 35 80 66 22 78 98 107 76 45 4 99 12 26 52 110 23 70 95 46 96 18 53 47 54 42 6 65 73 9 7 90 33 36 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 53 1 -0.19 10 0.44 11 0.42 12 -0.29 13 -0.29 14 0.28 15 0.06 16 0.57 17 0.69 18 0.44 19 -0.14 2 -0.56 20 0.12 21 -0.15 22 -0.15 24 -0.15 25 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.57 40 0.15 41 0.15 46 0.37 47 0.37 48 0.4 5 -0.57 51 0.37 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 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.73 8 -0.55 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 19 21 22 23 24 25 rings 6 2 9 10 11 12 13 rings 6 20 27 28 31 32 33 rings 6 26 29 30 34 35 36 rings 36 3 3 0 0 0 0 0 1 6