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-1.6716 2.7778 2.7952 1.4497 -1.4082 -0.7514 0.8566 2.9114 2.6081 2.9798 -0.7468 -2.9422 -2.9681 -2.5216 0.6337 1.9295 -2.15 -0.9313 0.5931 2.3706 2.6871 2.3064 -1.2579 0.7608 -2.7633 -2.9558 -3.1416 1.1694 -1.7212 1.7122 0.4417 0.3213 -0.6155 0.4223 -0.3169 -0.4766 -0.6306 -0.8197 -0.6421 0.1652 1.9332 -0.136 0.4243 0.6535 -0.0927 -2.1124 -0.4367 -1.6245 0.3205 1.4708 -0.2897 0.1981 -0.3992 0.3452 -0.7153 -0.2428 0.7011 0.2095 -0.3301 0.3302 -0.1515 0.1757 -0.2165 0.2668 -0.5448 -0.0263 0.0796 0.5868 -0.0646 0.1263 -0.6478 1.0911 0.2708 0.5117 -1.2123 -1.5985 -0.3622 -0.5585 -1.6401 2.3835 2.5173 2.0613 -1.2236 0.2979 0.0849 1.3762 0.1383 -0.3415 0.995 -0.5429 -2.5311 -2.7025 -2.2685 -0.6954 -2.3979 -0.9852 -2.1722 0.5866 0.8353 2.2275 2.0382 2.3619 0.0061 -0.1052 -0.7867 -1.678 0.059 -0.0197 -0.09 0.8521 1.6361 -0.0306 -0.5424 0.5446 0.0665 -0.0466 -0.6583 0.2396 -1.4948 0.1945 -0.1382 1.5507 0.6575 -0.1901 -0.2627 0.3315 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005095D300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.3086 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12013929 2 9295285053998972327 12013929 94 18409729552449036195 12559415 86 14764354812180416737 12559415 90 12107783004613625199 14251920 1 18413670197295307062 14251920 17 18334574642429106164 15061470 23 17676766487499985100 15274700 256 18407759232387330089 16728433 110 18408885140419948696 20580484 106 11891332050484583335 21057603 130 18040433305516757375 232437 2 18408039594777516067 23581129 1 18409448072359739142 3991529 128 18202563977415193046 57303763 39 18272646888301072575 57828716 42 18259985990273444643 59584819 99 16081663288321605476 9663363 56 14851606574693272070 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 837.89 97.38 2.33 1.14 18.56 0.23 0 8.58 -0.67 0.8 0.16 -0.49 -0.07 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1697.99 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 487.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 15 34 26 29 88 57 77 7 21 67 65 41 2 3 48 43 4 58 56 20 22 89 83 37 78 84 27 81 75 18 24 13 19 74 33 6 60 64 12 79 76 61 23 32 62 16 46 73 47 25 86 72 66 35 80 71 55 42 30 53 11 14 69 17 85 45 52 28 31 10 44 5 68 63 50 51 59 87 36 8 38 82 70 40 54 9 49 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.68 11 -0.14 14 0.14 15 -0.28 18 -0.15 19 0.14 2 0.14 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.14 25 -0.14 26 0.14 27 -0.15 28 0.14 29 -0.15 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.14 36 0.14 37 -0.15 38 -0.15 39 0.14 4 0.14 40 -0.15 41 -0.15 5 0.28 6 -0.14 65 0.15 69 0.15 73 0.4 74 0.15 75 0.15 79 0.15 8 0.14 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 9 -0.28 91 0.15 92 0.15 96 0.15 97 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 26 hydrophobe 1 28 hydrophobe 1 36 hydrophobe 1 39 hydrophobe 3 2 12 13 hydrophobe 3 4 16 17 hydrophobe 6 2 3 5 6 8 9 rings 6 4 7 10 11 14 15 rings 41 1 1 0 9 9 0 0 1 1