24881466 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 35 8 8 8 8 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 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 4 5 5 6 6 6 7 7 7 8 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 20 20 21 21 22 22 23 23 24 26 26 27 28 28 29 29 30 30 31 32 33 33 34 32 18 58 19 25 10 62 8 17 20 19 23 50 9 27 25 60 12 13 35 36 14 37 38 15 39 40 16 41 42 19 43 44 25 45 46 18 47 48 22 49 21 27 24 26 29 30 24 28 51 31 52 53 31 54 32 55 33 56 57 34 34 59 61 1 1 1 2 2 1 1 1 1 1 1 1 1 2 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 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 18 2 17 22 49 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 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 -0.2505 -2.8053 0.1013 6.514 8.1348 -4.1702 -0.6494 -4.5851 -4.6413 7.6367 3.1911 4.5002 2.7087 4.9993 1.4202 6.322 -4.0112 -2.7014 0.2277 -3.9499 -3.4992 -1.485 -1.8654 -2.3005 6.8262 -4.2628 -4.2552 -2.6291 -1.4377 -0.4104 -3.8278 -0.3155 0.7117 0.7591 2.4338 3.3331 4.3515 5.2634 2.5536 3.4856 4.2431 5.1223 1.6028 1.147 6.206 7.0842 -4.8579 -4.1469 -2.5696 -0.4103 -1.7468 -5.2108 -4.22 -2.3033 -2.2663 -0.4335 -4.4244 -1.9277 1.5487 7.9978 1.6417 7.4815 0.3438 -4.0721 2.3637 -2.4844 -2.4252 -1.4458 3.0478 -2.0183 -1.0635 -1.2467 2.1053 1.6801 3.4573 0.3434 3.9238 -0.0926 -2.2458 -3.0508 3.007 -0.1122 0.7798 -2.2068 2.3397 1.4771 -1.4069 0.945 0.1098 2.5049 -1.4542 -2.1812 1.8074 -0.676 -1.4029 -0.6504 1.3375 2.1686 1.5946 2.4507 3.387 4.2139 -0.4332 0.4212 4.0292 4.9147 -0.2124 0.6814 -2.9463 -1.6417 -3.5651 3.6538 1.3036 0.4283 1.0361 3.176 -1.4826 -2.7611 1.9395 -4.4756 -1.3826 -0.371 -0.0533 -2.5632 3.5788 1.2156 -1.5237 -1.0693 1.0999 -0.9945 0.5931 -2.1362 -3.0584 0.5288 -0.3849 -1.054 -0.9195 -0.4978 -0.2432 -1.1261 0.1954 0.2217 -0.4872 -1.153 -0.1126 0.5308 0.7441 -0.262 -0.5664 1.0429 -2.4723 1.8996 1.7043 -0.3581 2.049 1.9888 -0.0736 1.0999 -0.5716 0.7007 -2.1371 -0.8909 -2.003 -0.7559 -0.6679 0.5898 0.8329 -0.6248 -2.2099 -0.9752 0.2078 1.0928 -0.7381 1.3747 -1.1746 1.1725 -3.0266 2.6902 2.4073 -1.2767 2.9468 1.3293 -0.7655 0.8892 1.3115 1.8066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BA93A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.2174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.896 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11211813 140 18261662680886147378 11513181 2 17832703474991348478 1200032 147 16952228960393857669 12422481 6 17902827328623230545 13165053 137 18339080363660467202 14251757 17 17975408328581873629 15183329 4 18334861606801705054 17492 54 18040980861521282341 19958102 18 18335415777583341470 20764821 26 18122378789688966836 20775438 99 16189135257260640103 23559900 14 18265326382051810168 32027 91 18408881863117711652 3383291 50 18260555481304088674 3459 83 18411986883400136764 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 657.26 14.63 4.71 2.54 36.77 1 0.72 -10.65 -5.06 0.55 0.1 -3.01 -0.1 -2.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1363.802 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 380.3 Conformer RMSD 7 2009.12.11 1.8 Diverse Conformer ID List 6 2012.02.08 1 77 80 92 118 23 103 89 69 9 70 95 49 47 68 87 111 114 91 120 50 99 8 63 102 112 5 31 60 108 56 40 38 67 84 113 36 116 59 73 65 71 17 42 57 88 52 14 55 24 26 2 72 96 28 81 115 32 46 34 109 39 3 58 110 37 12 76 10 25 53 100 29 119 45 7 33 98 54 79 86 4 41 117 6 83 66 48 21 15 94 85 90 22 101 105 30 107 121 75 106 74 35 19 43 13 61 104 27 93 51 78 64 62 16 20 97 11 82 18 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.11 10 -0.39 15 0.06 16 0.06 17 0.26 18 0.42 19 0.57 2 -0.68 20 -0.2 21 0.05 22 -0.14 23 0.12 24 -0.15 25 0.57 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.11 33 -0.15 34 -0.15 4 -0.57 5 -0.44 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 0.31 60 0.37 61 0.15 62 0.4 7 -0.55 8 -0.42 9 -0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 hydrophobe 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 donor 3 11 13 15 hydrophobe 3 12 14 16 hydrophobe 5 6 8 9 20 27 rings 6 21 23 24 26 28 31 rings 6 22 29 30 32 33 34 rings 34 1 0 1 0 0 0 0 1 6