3567810 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 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 26 26 26 27 27 27 17 24 26 25 27 24 25 17 18 49 8 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 17 42 43 16 44 45 46 47 48 19 20 21 50 22 51 23 25 23 24 52 53 54 55 56 57 58 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 47 48 49 50 51 52 53 54 55 56 57 58 0.0153 7.0875 3.557 5.8796 5.5368 1.1962 -6.3158 -4.9794 -7.533 -3.7629 -8.8387 -2.4561 -10.0555 -1.2166 -11.359 -12.572 0.064 2.5488 2.8602 3.5706 4.1934 4.9038 5.2152 5.9689 4.5182 8.209 3.7646 -6.3553 -6.363 -4.9339 -4.938 -7.4882 -7.5064 -3.8159 -3.777 -8.8913 -8.8528 -2.4451 -2.4242 -9.9923 -10.0524 -1.2206 -1.2124 -11.4204 -11.377 -13.4929 -12.6013 -12.5579 1.0533 2.1026 3.3241 6.2507 8.5543 7.94 9.0153 3.8065 4.684 2.9195 1.0259 -1.6335 3.3529 -3.2589 3.0643 -1.0055 -0.7436 0.0042 0.183 -0.9245 -0.6151 -0.1258 0.3085 -1.019 -0.4894 0.4262 -0.2012 -0.5895 0.7693 -1.5385 1.1793 -1.1286 0.2304 -2.1182 2.5961 -2.5182 4.7693 -1.4339 -1.3583 0.6805 0.6334 0.7981 0.8669 -1.5829 -1.5656 -1.2162 -1.3127 0.5045 0.5549 0.9249 0.9925 -1.6797 -1.6447 -1.1215 -1.1553 -0.1652 1.0823 1.0518 -2.0129 1.5374 -2.5974 0.5625 -2.7987 -3.4062 -1.991 5.1591 5.0074 5.2296 0.079 -0.5895 -0.4262 0.5052 0.7123 0.0685 0.0374 0.0094 -0.0088 0.0293 0.0084 0.0708 -0.0713 0.0588 -0.088 -0.1332 0.0793 0.0818 0.1267 0.0506 0.1404 0.0642 0.1091 0.032 0.1865 -0.6856 -0.4472 -0.8145 0.945 0.8722 -0.8884 -0.9157 0.848 0.9046 -0.8602 0.9242 -0.8379 0.9693 -0.7896 -0.9763 0.7861 0.9334 -0.8414 0.8055 -0.9586 -0.1455 0.7426 -1.0314 0.0466 0.1771 0.0127 0.1299 0.3138 -1.2651 -1.2021 0.5741 -0.99 -0.9658 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003670C200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.3574 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18266459999999598538 10411042 1 18264482881404797290 11135609 127 18270958075992876584 12089408 11 18059855087562861303 13692115 27 18126850400958974866 14251764 46 17561081385444452183 15065858 18 10519990362608435329 15510794 2 18261116288596641851 15554971 5 17775289357669811769 15840311 113 18335702775872255293 16120349 18 18410290342139655973 20771845 171 17346331405135122813 21057603 43 17847058875698792634 21267235 1 18340771455719863238 21315763 28 18412263918113659025 21362267 2 18335405912819800053 21792934 111 18272363179012336329 22899556 56 14978280068801618306 232437 2 18411700972972676319 23559900 14 18336545010638013530 335352 9 18411143520060481414 33684 2 17917710181084487871 4073 2 18115027548876163874 439807 62 18272932726468177241 4625314 4 18410574007708040703 58083652 198 18342466945678559145 59521099 67 18202001036706653024 67123 10 18412262853642413903 9663363 56 18410854340181479882 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 521.32 37.48 3.58 0.66 135.23 4.64 0.01 -8.31 2.77 -13.56 0.31 -0.32 0.01 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1039.019 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 308.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 119 52 18 96 36 66 48 97 63 124 112 126 59 9 92 101 69 56 104 79 42 87 20 12 85 77 125 54 10 118 122 30 51 120 25 65 90 81 88 61 22 128 123 108 57 28 45 83 19 99 60 50 49 106 27 114 67 116 33 94 41 86 44 89 70 35 127 6 111 16 38 72 84 98 15 55 115 105 121 39 113 68 117 93 75 31 74 76 17 21 100 8 43 32 110 24 107 91 11 80 7 4 5 62 29 13 82 73 34 103 37 53 58 47 109 95 78 23 40 14 102 64 2 46 71 26 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 22 1 -0.57 14 0.06 17 0.57 18 0.12 19 -0.15 2 -0.43 20 -0.15 21 0.09 22 0.09 23 -0.15 24 0.63 25 0.63 26 0.28 27 0.28 3 -0.43 4 -0.57 49 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 16 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 6 18 19 20 21 22 23 rings 27 0 0 0 0 0 0 0 1 2