3152413 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 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 14 15 18 18 19 19 20 20 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 30 30 30 13 19 16 17 29 30 29 8 14 33 9 15 34 16 35 17 36 11 12 13 31 14 16 15 17 18 20 21 22 32 22 23 38 39 40 41 42 43 37 24 25 26 44 27 45 28 46 28 47 29 48 49 50 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 0.042 -3.6487 -1.2879 6.624 7.33 -5.68 -2.2666 -5.4752 -1.727 -2.3104 -3.6414 -2.2246 -1.177 -4.6012 -2.5301 -4.2142 -1.6846 -1.1892 0.8851 -4.6119 -3.0612 0.1768 2.2823 3.2387 2.6965 4.5963 4.0541 5.004 6.4194 7.9819 -2.1168 -2.0299 -6.5984 -2.164 -6.1677 -1.4547 0.5785 -3.6878 -4.7373 -5.441 -3.2125 -4.0249 -2.3672 2.9534 1.9867 5.3201 4.3253 8.5389 7.9797 8.4496 -0.344 -0.8465 0.6593 1.2236 -0.7797 -1.4639 3.5519 -1.4915 2.9225 0.0512 -0.5771 1.3931 -0.8653 -0.8948 2.6414 -0.9751 1.5653 -2.0969 -1.308 -0.6817 3.094 -2.4061 -0.9839 -1.9034 0.253 -1.5887 0.5675 -0.3533 -0.0259 1.6629 0.2242 -2.7389 -1.53 4.5435 -1.868 3.431 -3.3227 -0.2254 -1.6366 -0.0249 2.2607 3.5965 3.7976 -2.8741 0.997 -2.3202 1.5409 0.9982 2.6693 1.6997 0.3494 -1.8973 -2.1397 0.6642 -0.2231 0.7656 -0.632 -0.5734 -1.7034 0.6422 0.5008 -0.0403 0.1924 1.3876 0.356 -0.8246 -1.4266 -0.3306 -0.1051 2.8591 1.669 -0.5345 -0.0413 -0.483 0.4623 -0.4216 0.5235 0.0816 0.1455 0.7772 1.7094 -0.5472 1.1804 -0.4706 -1.2067 -2.5339 -0.9428 3.2236 3.38 3.1421 2.361 1.5371 2.14 -0.8805 0.8156 -0.7711 0.9226 1.444 1.2039 -0.2111 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00301A1D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.6364 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 64.139 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187922937469214248 10119406 146 8934736521118635120 10369192 42 17132120164718634436 10670039 82 18189071845257282356 11101153 10 18409167753136004276 11315181 36 13551194394272233526 11497681 19 17775280594913921519 11578080 2 17914345576254697457 12082328 90 15841556288857539492 12166972 35 16660368120746821838 12236239 1 16917354740525163162 12390115 104 18270691852787437968 12403259 415 17917419922340046570 12596602 18 16443345408013722400 12655364 131 13913141471985375688 13073987 5 18337105675594999818 13140716 1 18193280925359560075 133893 2 16590596416021132837 13782708 43 18263369101453214790 14118638 360 18260544503515255570 14840074 17 18341338876623411871 14856354 85 15625942088209308015 14955137 171 18195252341904107571 15338160 23 18270971141684402401 15537594 2 12895074007556627444 18393751 57 18338524135214566386 18608769 82 18342173431719028626 19489759 90 15285352925261465079 20721686 146 16701478758221721833 21033648 29 18272076176882246600 21236236 1 18411136896503102701 21304303 282 16371837449704847213 21315764 268 18410569605213548920 21756936 100 15626224576682249339 21927370 108 18041014937876120657 22956985 138 17031367713909226555 23576562 1 12391215099041849691 249057 3 12031788071999740978 25019877 29 17988651834190017214 2747138 104 18263379099419174818 283562 15 18336542734094375955 350125 39 18413670214401485760 4098825 35 16845026641025479054 4325135 7 17989205962227506807 44802255 64 13614249178158686305 469060 322 17313110721831790165 497634 4 17275383222513830359 5104073 3 18262518070841555634 5265222 85 12607114175795501976 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 568.12 16.18 3.06 1.59 31.03 2.57 0.22 0.63 4.85 -2.32 -0.41 -2.71 0.43 1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1260.044 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 120 25 71 151 82 184 165 138 114 84 44 119 95 86 189 153 99 156 185 93 157 101 194 163 173 149 168 162 87 143 140 94 48 129 97 197 58 105 187 147 170 96 178 118 206 122 113 116 121 167 7 174 109 81 22 160 79 117 66 27 134 192 98 100 164 139 136 171 41 115 70 132 159 152 191 133 190 125 177 128 150 203 111 35 39 76 33 169 103 49 16 110 158 179 124 23 204 166 195 199 64 62 126 176 123 193 182 145 107 175 130 31 205 20 36 91 50 59 42 135 80 155 34 201 112 46 183 144 200 196 75 21 78 131 88 40 53 188 202 92 52 63 74 198 154 181 85 146 24 43 30 108 90 45 72 102 65 186 12 172 106 28 60 37 15 10 142 38 141 104 67 180 57 83 6 11 55 18 89 54 56 5 8 127 19 148 161 3 137 29 68 47 61 13 9 69 77 14 32 4 73 51 2 26 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.28 10 0.46 11 -0.12 12 -0.12 13 -0.04 14 -0.04 15 -0.04 16 0.62 17 0.62 18 -0.15 19 0.09 2 -0.57 20 0.14 21 0.14 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.63 3 -0.57 30 0.28 32 0.15 33 0.4 34 0.4 35 0.37 36 0.37 37 0.15 4 -0.43 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.41 9 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 5 1 13 18 19 22 rings 5 6 8 11 14 16 rings 5 7 9 12 15 17 rings 6 23 24 25 26 27 28 rings 30 0 0 0 0 0 0 0 1 15