68833375 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 65 66 67 68 17 9 8 8 8 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 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 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 23 23 24 24 27 27 28 28 28 29 29 30 30 31 31 33 34 35 35 36 36 37 38 38 39 40 32 37 16 26 27 28 26 24 25 55 25 40 26 65 66 34 40 11 12 41 42 13 43 44 14 15 18 45 46 16 17 19 21 47 48 20 49 50 51 52 20 53 54 22 23 25 34 29 30 32 33 31 56 57 32 58 33 59 35 36 60 61 37 62 38 63 39 39 64 67 68 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 3 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 -3.2914 -6.9424 4.1005 -4.6756 3.0622 0.6443 0.6535 3.49 2.6698 2.6192 1.8822 4.1102 0.3692 4.8465 4.7545 4.1825 6.2271 -0.3714 6.1352 6.8715 4.0233 3.4096 2.6787 -0.6992 1.3428 3.5116 -3.3691 -5.0241 -1.2727 -1.4608 -6.1984 -2.6075 -2.7959 3.2971 -6.0211 -7.4673 -7.1126 -8.5588 -8.3814 1.3682 2.2261 2.3707 2.1206 2.2037 0.1152 0.0292 4.8036 3.1961 6.8126 -0.1623 -1.4515 -0.0793 6.6533 7.9464 1.1793 -4.1878 -5.2676 -0.6763 -1.034 -3.377 4.3465 -5.0371 -7.6205 -9.5469 3.0883 3.8747 -9.231 0.8394 -0.088 3.5703 4.2516 -1.1265 5.9491 -2.665 -4.9719 6.1286 -6.041 1.0339 1.5715 0.9955 1.5725 2.1773 -0.2095 3.4817 2.1541 2.0679 -0.2328 0.949 -1.437 -2.4671 -3.6935 -2.2729 -3.8149 5.4819 -1.493 -0.3746 -1.4713 -2.6845 0.5032 -1.0814 -2.2946 -4.8512 1.6515 0.1708 2.4676 0.987 2.1355 -6.0297 0.0398 1.6067 0.9462 2.5854 2.208 0.5597 4.024 3.4018 3.0678 1.4315 2.0549 3.0934 -1.1636 0.931 -2.1095 0.2535 -1.0674 -1.1504 -3.299 -2.629 -4.8683 1.9211 -0.7217 0.7282 7.055 5.6995 2.771 -6.9719 -2.6155 -1.1268 0.4403 -0.1581 -0.7175 -0.6074 -0.0789 1.5344 0.695 -0.5871 0.6416 -0.37 0.4234 -0.4524 -0.0899 -0.7516 -0.2547 1.6554 0.1077 0.0253 -0.0008 0.074 0.1629 -0.5016 -0.1611 0.3235 -0.2883 1.0024 -1.4886 0.5923 0.683 -1.382 0.699 0.5891 -0.0887 1.1577 -0.3856 0.8607 0.089 0.35 -0.8246 -1.4876 1.5119 0.8943 -0.4328 0.1913 -1.478 -1.2117 -0.3151 2.5212 1.478 1.9029 0.3267 0.1795 -1.2694 1.339 1.8168 -2.3402 1.3804 1.554 0.8688 -0.4626 1.7584 1.2298 1.6317 2.3693 -0.1425 0.4256 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A505F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.4713 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.957 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18412270519099338475 10675989 125 18412825815383653784 11505856 67 17838892981714781279 12660671 118 18057615252341978230 12925494 130 18336266838005791675 14400156 413 18193547870894093717 14415360 78 18193825162129429895 14790565 3 18266743669719804594 14849402 71 18341050732000314081 15131766 46 18342166783040965743 15264996 151 18119532024892542889 15320295 198 18263365790217643461 15400415 2 18266461099263248097 15773879 134 18340482370176857055 16087824 20 18410578375747692564 20691028 202 18195527223510017140 397830 11 18261406525095769939 4760202 170 17975962182485697957 5109719 28 18338249210447746803 550186 72 16537639821264238324 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 780.25 20.36 9.19 1.27 38.87 0.92 -0.43 -20.49 1.9 -14.73 1.89 1.3 -0.37 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1667.741 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 430.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 83 103 17 25 58 84 49 27 95 89 50 29 93 86 18 47 91 97 96 16 75 46 106 78 80 45 35 73 26 90 39 57 36 98 12 19 43 74 88 48 81 61 38 56 105 59 4 107 85 20 87 79 37 67 31 100 60 21 65 104 3 24 108 22 101 34 23 33 71 11 64 8 66 94 42 54 69 55 6 41 102 9 82 15 30 62 99 32 92 44 13 52 28 63 40 7 51 70 14 76 10 72 53 5 68 77 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.18 10 0.14 12 -0.14 14 -0.14 15 0.07 16 0.42 17 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.07 22 -0.07 23 0.07 24 0.1 25 0.41 26 0.78 27 0.08 28 0.42 29 -0.15 3 -0.43 30 -0.15 31 -0.14 32 0.18 33 -0.15 34 0.16 35 -0.15 36 -0.15 37 0.19 38 -0.15 39 -0.15 4 -0.36 40 0.47 49 0.15 5 -0.57 53 0.15 54 0.15 55 0.4 58 0.15 59 0.15 6 -0.6 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.37 66 0.37 67 0.15 68 0.15 7 -0.62 8 -0.8 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 18 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 3 6 7 25 cation 3 7 9 40 cation 6 12 14 15 17 19 20 rings 6 24 27 29 30 32 33 rings 6 31 35 36 37 38 39 rings 6 7 9 23 25 34 40 rings 40 0 0 0 0 0 0 0 1 6