11954043 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 8 8 8 8 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 1 1 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 20 21 21 21 22 22 23 24 24 24 8 45 10 46 11 47 25 59 25 7 8 26 27 9 28 29 13 30 12 31 32 11 14 33 15 34 16 35 36 14 37 38 17 39 40 41 42 43 18 44 19 48 22 49 50 21 23 51 52 24 53 54 23 55 56 25 57 58 1 1 1 1 1 1 1 1 2 1 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 8 1 6 13 30 1 1 10 2 11 14 33 3 1 11 3 10 15 34 3 1 13 8 37 14 38 10 2 1 17 15 44 18 19 48 1 1 22 19 55 23 20 56 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 -3.5602 1.6145 1.7836 -1.2327 -1.591 -3.6164 -3.0039 -2.8682 -3.7856 1.0375 1.871 -3.1966 -1.4454 -0.3916 3.3588 -3.9581 4.0683 4.2822 3.8641 1.0643 1.2884 2.9151 1.6671 0.6633 -0.8284 -3.6721 -4.658 -1.9713 -2.9632 -2.9035 -4.826 -3.8086 1.1035 1.4396 -2.1454 -3.2221 -1.282 -0.5684 3.4615 3.8692 -3.919 -3.5214 -5.0086 4.4381 -3.0853 1.121 2.1112 4.8241 4.7668 3.4961 -0.0117 1.412 2.3646 0.8799 3.2709 1.0532 1.1321 0.8722 -2.2059 -2.835 -3.4731 -2.8422 0.5378 2.487 -0.9946 -0.3064 -2.2532 0.9354 -2.2674 -1.8203 1.6108 -1.974 -2.5606 -1.6257 2.8767 -0.8386 0.4863 1.5129 1.9502 2.6179 2.5165 2.7097 1.867 1.683 -0.2782 -1.2661 -0.0083 -1.0229 -2.9886 0.6531 1.6542 -1.5087 -0.9062 1.8639 0.9165 -1.2473 -3.2957 -1.1187 -2.5915 3.6042 3.3413 2.655 -1.4244 -3.6451 -3.7188 -3.6704 0.8723 2.057 1.049 1.8742 0.9137 2.7193 3.6365 3.1281 3.4738 0.8775 2.3977 0.4232 1.3924 0.9693 -1.7569 3.5364 2.4184 -0.1744 -1.4024 0.2898 -1.8461 0.4583 -0.7564 -3.0852 0.6846 0.098 -0.4226 -3.4453 -1.4912 -1.5266 -0.5141 0.4955 1.8584 -1.1012 -0.6492 3.0348 2.936 0.6566 -0.3905 -1.1862 -2.232 -0.5236 -2.0494 -1.0174 1.2466 -1.181 -2.9044 -3.9329 1.4748 -0.6839 0.5426 -0.3219 -2.6284 -4.3348 -3.6586 -2.3312 1.6462 1.7708 -1.3662 -2.3895 -0.2064 0.4018 0.2943 0.5245 2.0455 1.8279 -1.9267 -1.1188 3.1005 3.9701 3.4896 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6677B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.1826 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.962 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 15953242183723841169 12539773 59 17630050343238860821 13422730 73 17413554549472018461 13615921 28 17917443045922072725 13773456 73 15578330868700534829 14251757 17 18334009497314997292 15322687 12 17971455318086999213 20398071 114 18113889434350792021 20600515 1 17687994575694024130 238 59 17483918878618155631 27425 322 16008755666854086533 3380486 77 17613421260397454651 3524813 1 18122352546943071470 469060 322 17317085525339086163 508706 21 18187354476213032975 6438718 38 16771583648681362426 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 7.81 4.76 3.7 1.52 1.11 2.3 -1.49 -6.98 0.49 -0.23 2.54 -3.58 3.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 920.81 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.9 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 38 80 145 118 111 123 106 23 102 3 50 42 30 34 136 43 56 128 71 66 101 134 103 141 60 54 75 82 116 135 5 12 104 99 144 97 55 119 11 63 140 7 137 19 112 67 28 124 64 10 142 81 110 113 26 87 143 96 18 73 36 127 121 2 109 15 53 44 108 115 83 9 105 133 131 65 68 59 93 8 16 88 14 130 76 74 114 129 92 48 107 126 33 61 6 35 95 47 24 21 139 51 94 138 57 13 31 78 20 72 91 32 25 122 17 89 29 117 79 40 4 120 45 70 125 22 84 49 77 100 146 98 86 37 132 27 58 52 90 39 41 46 62 69 85 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 10 0.42 11 0.28 13 -0.29 14 -0.29 15 0.14 17 -0.29 18 -0.29 19 0.28 2 -0.68 20 0.14 22 -0.29 23 -0.29 24 0.06 25 0.66 3 -0.68 37 0.15 38 0.15 4 -0.65 44 0.15 45 0.4 46 0.4 47 0.4 48 0.15 5 -0.57 55 0.15 56 0.15 59 0.5 8 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 21 23 24 hydrophobe 4 6 7 9 12 hydrophobe 25 3 1 2 3 3 0 0 1 1