6402908 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 16 8 7 7 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 10 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 20 20 21 23 23 23 24 24 24 26 26 26 22 24 25 9 11 27 11 22 14 25 34 7 10 22 9 10 12 13 11 17 28 18 29 15 19 20 23 19 21 26 18 31 32 30 21 33 35 36 37 38 25 39 40 41 42 43 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 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 0.6123 2.7793 -2.5968 -1.0413 2.4674 -1.715 -0.856 -3.1946 -3.3905 -2.2585 -1.9085 -3.8986 -4.2596 2.7927 2.1786 4.0653 -4.7704 -4.9462 3.732 2.5118 3.4552 -0.5615 1.1653 2.0745 2.4889 5.074 -2.5353 -3.7711 -4.3982 4.245 -5.3157 -5.6283 2.0463 1.9939 3.7044 1.6194 0.7452 0.33 2.8983 1.8612 4.6048 5.5157 5.8959 -3.9272 -1.9579 -0.2728 -2.0399 -0.9053 -1.3216 -2.2898 0.3718 0.6146 -0.6898 -1.0649 1.1545 1.6057 0.4446 1.467 2.0351 2.1486 2.3693 0.7111 2.7909 3.075 -2.6015 1.1925 -3.2714 -1.9779 2.3393 -0.3264 0.994 1.7791 -0.0798 2.7553 3.1471 3.6132 -1.0642 4.1109 0.6454 2.1178 0.6151 -3.9856 -3.1461 2.3071 3.3314 1.6158 -0.2816 -1.2921 -1.7464 -1.1814 0.7849 1.4788 1.2329 0.3162 -1.0485 0.4104 -0.8722 1.2528 -1.5186 0.5098 1.215 -0.7599 0.7943 -0.5703 -0.4741 0.9291 -0.0582 -0.0546 2.2782 0.5694 -0.0987 -1.8154 -2.7537 2.3195 -2.5806 -1.0121 1.5124 -0.904 1.4659 1.6702 -0.2722 3.1109 2.6876 1.8722 0.4754 1.6347 -2.8037 -1.6735 -1.7898 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0061B35C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.4333 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.895 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18122649372185574234 10615611 76 17700986431659521729 10937287 8 18338231673684547494 11059048 146 18339646745028624212 12156800 1 14453976135897389802 12633257 1 18115569505408691416 12788726 201 17906432665605316855 13583140 156 18263929826671280731 13944108 23 17976264538776042348 14251751 93 18052824938224980478 14468879 13 18260546774925110547 14713325 29 17827090802864473962 14848178 96 18410006611619468805 15163728 17 17823997795341116964 151778 21 18408322163879072060 15210252 30 18049167666182715598 15322687 12 18411981343055855232 16992727 255 18117296920540741812 17921350 177 17532908559765673524 18785283 64 18263364698604710739 21315764 21 18193544576470087625 21475661 188 17971747779679645285 21860390 5 18056475054372501366 22122407 14 17909001915632654585 22393880 68 17917145130142966204 22907989 373 17762049243677935278 238 59 18201995555763256634 340366 18 17773588326206838423 469060 322 11892172201078562553 474 4 18339916022587935619 5048184 11 18411415158807547701 5252454 2 18409448115362406700 5283173 99 17908994554211721688 54672768 99 18408038490216754940 57724786 102 18264779770122698173 6034566 193 18188216523367937821 7808743 9 18116439326470109668 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.14 9.89 4.6 1.7 3.62 2.71 0.09 -10.63 -2.91 -2.98 -0.16 0.01 -0.58 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1107.482 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 136 30 123 7 178 162 138 116 182 66 70 29 57 181 35 60 21 97 5 120 16 89 62 61 83 47 113 1 20 143 169 78 130 22 134 99 63 52 8 14 175 23 25 58 126 72 34 188 15 155 109 98 96 45 170 161 105 86 17 6 166 79 148 42 124 147 133 48 163 88 31 91 55 27 71 144 177 10 12 87 192 56 65 108 165 102 44 13 111 191 64 37 114 117 24 112 95 159 180 104 3 38 190 53 100 90 115 164 122 76 33 93 129 110 9 135 67 74 156 176 106 50 187 92 185 154 81 75 51 94 26 4 146 69 32 119 160 19 77 39 84 184 54 85 43 82 36 40 179 73 101 128 68 18 41 46 103 168 118 151 127 59 171 137 125 158 152 153 107 139 157 28 149 11 172 49 142 189 141 174 173 167 186 131 183 150 140 132 80 145 121 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.33 10 0.26 11 0.11 12 -0.15 13 -0.15 14 0.12 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.72 23 0.14 24 0.29 25 0.57 26 0.14 27 0.27 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 4 -0.57 5 -0.55 6 -0.26 7 -0.31 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 cation 1 3 donor 1 5 donor 3 4 7 22 cation 5 3 8 9 10 11 rings 6 14 15 16 19 20 21 rings 6 4 6 7 10 11 22 rings 6 8 9 12 13 17 18 rings 26 0 0 0 0 0 0 0 1 8