70489367 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 8 8 8 8 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 2 2 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 11 12 13 13 14 14 15 15 15 6 11 13 15 9 14 29 7 8 9 7 10 16 12 17 13 12 18 14 19 20 21 22 23 24 25 26 27 28 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 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 2.8149 -4.3658 -1.8221 5.3405 -0.8346 1.5533 0.4583 -1.0326 -1.9762 1.3552 3.0445 0.0623 -3.3976 4.4888 -5.6889 0.5935 -2.0195 2.2042 2.41 2.8479 -0.0912 -3.571 -3.4828 4.6941 4.719 -6.3875 -5.9065 -5.8211 6.2556 -0.1872 1.0402 1.8036 1.0126 -0.3287 -0.6834 0.1806 -1.702 0.572 -2.0568 1.1297 -2.566 0.0104 1.2443 0.5305 1.2491 -2.1425 -2.7347 1.3558 1.8441 -3.6353 -0.6966 -0.4881 2.2417 0.4904 1.3689 -0.1705 0.0395 1.0923 0.2644 0.0081 0.1934 0.4324 0.0443 0.1448 0.1663 -0.0993 0.0668 0.0012 -0.235 -0.1211 -0.0676 -0.6831 -0.1155 0.3074 -0.1989 -0.0164 -1.101 0.5726 -0.2334 0.7511 -1.0395 -1.0827 -1.4425 -0.0501 0.6961 -1.0845 0.1134 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433951700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.5141 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.46 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18260545624079544703 13380535 76 18410294722357574810 14123255 52 18410574002584748836 14897335 6 18410855473435297238 15342168 16 18041568039068735804 17539 30 17697870715621333934 17834072 32 18264776626396437676 17834072 8 18341341024607979414 187816 3 17703794733931435424 204376 136 18408888446853579163 20645477 56 18339644546543100800 20645477 70 18268989779081877895 21499 59 18410007732579383943 21524375 3 18409167710185844034 22620623 9 16844436318781647047 23402539 116 18271238417240139404 23402655 69 18272928289729867965 23559900 14 17977377240554105187 23590187 49 18411417341025188004 25147074 1 18339059562896378238 293599 30 18411983580633466156 3071541 37 18409452444868873414 366044 4 18410292531660288955 4340502 62 17022905640392894971 449060 62 18412826854739040787 474229 33 18409168848505353147 4990 188 17561087998712445284 5104073 3 18116721716654650033 58051976 378 18413392025032480629 6333272 397 18408605846500303027 7364860 26 18269275660378574942 81539 233 18261110738295835847 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 285.22 9.65 2.14 0.65 2.14 1.28 -0.03 -6.88 -0.44 -0.58 -0.1 -0.19 -0.03 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 578.464 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 166.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 48 42 40 77 23 70 89 34 3 64 32 93 45 86 9 59 38 12 81 11 41 19 92 83 94 51 33 17 35 87 27 58 54 90 16 67 73 20 85 37 97 7 65 61 96 62 10 5 72 82 1 44 74 52 25 31 79 47 15 95 68 50 49 43 78 6 39 36 18 53 98 30 75 13 66 56 71 46 8 28 22 60 26 57 29 69 14 63 88 80 21 55 84 76 4 24 91 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 -0.15 11 0.28 12 -0.15 13 0.34 14 0.28 15 0.28 16 0.15 17 0.15 18 0.15 2 -0.56 21 0.15 29 0.4 3 -0.57 4 -0.68 5 0.09 6 0.08 7 -0.15 8 -0.15 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 6 5 6 7 8 10 12 rings 15 0 0 0 0 0 0 0 1 2