66632686 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 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 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 4 4 5 6 6 7 8 8 8 9 10 10 11 12 13 13 14 14 15 16 16 17 18 18 19 19 19 21 21 22 22 23 23 24 25 25 26 26 26 28 28 28 17 26 20 28 25 46 5 9 19 11 12 15 27 9 10 11 15 12 14 13 16 18 21 17 29 30 20 31 20 22 32 33 34 35 24 36 23 25 24 27 37 38 39 40 41 42 43 44 45 1 1 1 1 1 1 1 1 1 2 1 2 3 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 -0.9844 -3.7558 3.816 -1.0174 0.2723 -3.8787 6.0546 -1.1074 -1.8914 -1.7459 0.2149 -3.1555 1.4492 -1.0148 -3.2702 -3.794 -1.6892 2.1235 -1.3519 -3.0777 1.9695 3.3181 3.8383 3.1642 4.0135 0.4356 5.0622 -3.9976 0.0604 -3.9075 -4.8806 1.7151 -1.7955 -0.4468 -2.0613 1.4554 3.5558 5.0868 3.6185 0.7476 0.8626 0.8321 -4.5391 -4.6119 -3.0536 4.2824 -3.3749 -3.4196 -1.8076 3.6404 3.2838 1.3189 -1.5027 1.4532 2.5898 0.193 1.9542 0.1896 1.2227 -1.0037 2.5291 -1.045 -2.2183 0.7701 5.0392 -2.2385 0.9678 0.0625 -0.1924 0.2605 -0.4079 -3.2634 -0.9159 -4.0849 -0.9466 3.3962 -1.0875 0.967 5.1906 5.6443 5.3044 1.313 0.0699 -0.1917 0.0879 -2.7056 -2.8532 -4.2785 -5.0115 -3.461 -4.3353 -2.0792 -0.4447 -0.2743 2.1574 0.1302 0.0192 0.1222 -0.7924 -0.0428 0.0999 -0.1052 -0.0857 -0.0159 -0.2246 -0.2495 0.1824 -0.0764 -0.3061 0.9095 0.2664 -0.2196 -1.4935 0.7749 -0.4942 -1.6283 2.0121 -0.5257 -0.6589 0.9637 -0.3127 0.2939 -0.012 1.8988 1.2535 0.167 -0.5214 -2.3874 -2.6248 1.9735 2.9058 -1.4155 0.396 -0.6335 0.7546 1.6206 1.4579 2.9662 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F8BBEE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.9841 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.952 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18267590289373391999 10616163 171 18410015394890782046 10693767 8 17627492068119666839 1100329 8 18411705426426306065 12236239 1 17750245707666552348 12553582 1 18053102014580485695 12788726 201 18334863792269879440 13140716 1 18342182206289715569 13726171 33 18053416380617904116 13785724 45 18123485018651458971 138480 1 16105018687323039399 14363568 33 17617118222200586898 14866123 147 18340496599440743195 15042514 8 18410864256696074109 15230672 131 17761502387927769582 15439362 3 16750997209160840300 15927050 60 17622165659847357325 16752209 62 18410291393493806180 19319366 153 17465104138818177446 20511986 3 17749661888646335748 20600515 1 18272656757228693609 20905425 154 18127418847436800991 21421861 104 17688306107257891785 23184049 29 18267298927244594845 23559900 14 18272089358269032228 350125 39 17691417312826895293 3882209 13 17192313109392417662 463206 1 18260545679603416467 508706 21 18270686346539534590 5265222 85 18270694078393141294 59755656 215 18339642231307906399 602551 16 18341610361732895568 613672 6 18196634392827189670 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 538.69 9.13 5.49 1.23 8.48 1.78 0.38 -6.67 0.52 -6.77 0.52 1.79 -0.44 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.321 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 11 0.23 12 0.31 13 0.05 14 -0.15 15 0.16 16 -0.15 17 0.08 18 -0.15 19 0.26 2 -0.36 20 0.08 21 -0.15 22 -0.14 23 0.07 24 -0.15 25 0.42 26 0.28 27 0.48 28 0.28 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 4 0.31 46 0.4 5 -0.71 6 -0.62 7 -0.56 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 4 5 8 9 11 rings 6 10 12 14 16 17 20 rings 6 13 18 21 22 23 24 rings 6 6 8 9 10 12 15 rings 28 0 0 0 0 0 0 0 1 1