5389289 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 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 13 13 13 15 16 17 17 17 18 18 19 20 20 20 22 22 22 23 23 23 13 15 12 16 20 21 14 23 21 10 12 12 14 9 15 16 11 17 14 24 21 25 26 18 19 28 29 30 19 27 31 22 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 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 2.8577 -2.4668 5.4627 -3.1454 5.498 -4.3339 -2.7857 0.8501 -0.4884 -5.057 -4.7138 -3.2302 3.435 -3.5563 1.5066 -1.1207 -6.2923 0.8925 -0.4693 6.868 4.9071 7.3274 -1.9454 -5.3105 3.322 2.985 1.4498 -7.1733 -6.431 -6.2284 -1.0019 7.0663 7.4043 8.3999 6.7867 7.1191 -1.7539 -1.0935 -2.0492 1.1347 1.7783 -1.054 -2.4832 0.7821 0.6137 -0.3489 0.4826 0.6448 -0.5232 -1.6009 0.6277 0.0567 -1.4561 1.3325 1.6507 -0.5866 2.3685 2.5335 -1.2373 0.0014 -2.4386 -2.2781 -2.5038 0.2095 -0.8907 3.0357 -0.7277 0.3386 -1.4147 3.3331 -1.4027 -0.3427 -2.6081 -3.3382 -2.2957 -3.1795 -2.1266 -1.4366 0.4431 -0.2675 -0.6185 1.4201 0.78 -0.9878 0.5881 -0.523 -0.702 -0.9153 -0.125 -0.2211 -0.2664 0.6122 0.2904 -0.0614 -1.7492 0.9586 0.7764 -0.4181 0.0463 -1.2165 2.1566 -0.0839 -1.3458 0.0524 1.6066 -1.1149 -2.3182 -2.4623 1.2795 0.6468 -0.7535 -1.086 -0.9048 -2.2821 2.7464 1.4852 2.8499 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00523BE900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.4248 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 18409727327302978249 10803635 8 17458613528284204057 11393246 34 18130793309184783582 11796584 16 17968087676936830378 12011746 2 18334849533147255039 12555020 224 18334005130029595647 12596602 18 15626224640964366154 12760667 363 18342741792898141480 12892183 10 13326589435614670709 13402501 40 18410011056768292555 13544592 145 18189324831668841209 13862211 1 18060134340912559940 14211702 104 18198912405765435302 14251740 79 18186245021582907771 14461889 52 18411974794317191960 14931854 50 18187355502768556575 15183329 4 17167857547932238606 15188451 53 16056591101990179685 15510800 12 18341907285206512030 15880784 105 17418088849372438210 17870717 6 18040715879129161471 18393751 57 10375865307911798773 20645477 56 9439411237165186601 21279426 13 18260543459036381867 21307412 95 18335136514525571847 21315763 87 17632567288795556626 21623969 137 17632579323678951326 21682296 61 18059580152935177910 23466295 7 17605858012468530603 23559900 14 18189610712807477673 25025965 108 17844229745480197662 25122255 55 18341903957128622622 293599 30 10809344429898966628 3004659 81 18186517713826290196 392239 28 14045454635297172143 465052 167 17917992789520907180 5104073 3 17775001233830805552 5718773 13 18200867508911161615 59755656 215 18261105257785885750 6138700 20 18411697682405053743 636775 8 18201450138937353478 9862886 166 18260267473476002058 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 424.06 16.91 2.74 1.37 23.68 0.04 -0.33 13.26 7.38 0.59 -0.92 -1.38 0.82 2.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 885.388 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 100 101 111 152 126 42 129 59 124 49 150 164 19 159 81 13 171 168 8 144 128 32 51 60 71 94 23 139 112 109 84 4 135 82 95 97 39 40 41 119 38 169 50 69 114 35 78 157 57 113 93 145 34 149 44 87 99 130 21 108 156 16 26 121 166 47 118 172 74 155 120 37 56 63 131 22 20 88 73 160 136 127 103 163 92 90 52 110 141 27 24 102 55 64 80 86 43 53 161 58 147 148 142 67 132 122 31 36 12 29 68 116 165 138 134 170 146 11 104 143 133 6 83 117 76 75 79 54 46 174 158 70 7 162 85 5 96 154 48 17 66 91 167 98 125 10 9 106 115 14 33 62 107 77 45 61 123 153 173 105 30 15 89 72 65 140 137 2 28 151 18 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.36 10 0.17 11 -0.15 12 0.7 13 0.34 14 0.39 15 0.39 16 0.39 17 0.14 18 -0.15 19 -0.15 2 -0.17 20 0.28 21 0.66 23 0.28 24 0.15 27 0.15 3 -0.43 31 0.15 4 -0.36 5 -0.57 6 -0.62 7 -0.62 8 -0.31 9 -0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 5 acceptor 3 6 7 12 cation 6 6 7 10 11 12 14 rings 6 8 9 15 16 18 19 rings 23 0 0 0 0 0 0 0 1 1