3178576 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 9 8 8 8 8 7 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 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 4 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 20 21 21 22 22 23 23 24 25 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 24 27 18 25 27 20 12 18 35 13 14 20 9 10 22 28 11 28 15 16 17 18 36 37 19 38 39 40 41 42 43 44 45 46 47 48 21 23 22 24 49 50 51 26 52 25 26 53 54 55 29 30 31 32 56 33 57 34 58 34 59 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 -8.8134 4.8832 2.5748 3.2826 -0.2553 3.5748 1.7194 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-0.8374 1.2574 -0.1212 0.1301 0.9892 -0.4841 1.2341 -0.2393 0.6199 1.831 0.7719 1.3421 -2.4718 -1.6405 -1.388 -0.306 -0.5326 -0.4625 1.2801 0.448 2.2467 2.8962 1.9244 0.1354 1.1823 0.1125 -1.9586 -1.1047 0.8868 2.3187 1.4851 -1.1583 1.9029 -0.717 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030805000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.0764 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.977 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10721379 63 18340779190855509254 11297750 10 17969775285625581004 11399510 152 18043559250996108339 12107183 9 18339926987972219391 12166972 35 18269836419972307891 12988421 55 17976799197895767052 13008946 170 18409164419850447143 13008946 267 18413107290676869240 13165053 371 18342171138475368912 13533116 47 18260554390144978935 13673619 4 17459476537433208271 13835254 42 17834111949434470090 13955234 65 18408605885377074618 14395042 70 18410572903458399760 14400156 96 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79837 15 17615688874897551214 9962374 69 18410003313649561903 9981440 41 17975695313653355339 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.07 18.21 8.85 1.34 48.85 2.3 -0.06 0.75 -6.28 -25.78 -3.19 -0.75 -0.05 -1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1376.384 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 63 59 53 102 25 83 100 56 35 16 58 10 57 23 84 67 92 47 94 101 38 7 54 73 17 87 44 34 88 19 39 11 85 69 50 98 22 28 52 33 86 80 97 49 72 82 65 31 76 30 64 15 4 81 36 99 42 5 60 32 93 61 66 40 21 8 29 90 68 48 18 91 45 51 12 79 24 6 62 75 78 46 20 37 43 95 74 71 27 13 3 9 2 55 89 77 96 26 14 41 70 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.19 10 -0.42 11 -0.23 12 0.3 13 0.36 14 0.44 18 0.57 19 -0.14 2 -0.36 20 0.57 21 -0.15 22 0.32 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.56 28 0.46 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 35 0.37 4 -0.36 49 0.15 5 -0.57 52 0.15 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 -0.66 8 0.58 9 -0.71 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 9 11 28 cation 4 12 15 16 17 hydrophobe 5 2 4 24 25 27 rings 5 8 9 10 11 28 rings 6 19 21 23 24 25 26 rings 6 29 30 31 32 33 34 rings 34 0 0 0 0 0 0 0 1 2