42934316 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 8 8 8 8 7 7 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 2 2 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 25 26 26 26 8 10 6 15 20 25 11 25 42 12 12 13 14 9 18 19 20 15 27 28 16 17 23 16 29 17 30 31 32 33 34 21 35 22 36 24 22 37 38 39 40 41 43 44 45 26 46 47 48 1 1 1 1 2 2 1 1 1 2 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 2 12 23 7 2 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 3.5399 0.8657 3.1324 -7.6748 -6.8067 -0.4891 -2.6713 4.859 5.2283 3.0446 -5.4282 -1.2341 -3.5266 -3.1945 1.5726 -4.905 -4.573 5.8379 6.5767 4.2224 7.1864 7.5557 -0.6075 4.4878 -7.8135 -9.1851 3.5809 3.1736 -3.1521 -2.5477 1.1793 1.4374 -5.5037 -4.9668 5.5727 6.8962 7.9491 8.6059 -0.3506 0.2973 -1.2795 -7.1091 4.977 5.1035 3.5346 -9.3617 -9.2606 -9.9464 -0.9631 -0.7729 1.6123 1.455 -0.4654 -1.0646 -0.1087 -0.5949 0.7497 -1.709 -0.3468 0.0167 0.8686 -1.2049 -2.0004 0.7496 -1.324 -1.5856 1.1038 1.7997 -1.2315 0.1132 1.4121 3.1645 0.4073 -0.0807 -2.6577 -1.115 1.7209 -1.9751 -2.5947 -2.5531 1.5418 -2.1826 -2.6389 2.1416 -2.0028 0.3883 1.6223 1.4562 2.1882 -1.2928 3.813 3.0685 3.609 -1.0738 -0.1283 0.6063 -0.2453 0.5521 -0.8841 0.5954 -0.4614 0.3498 0.0697 -0.1996 -0.2305 0.8598 -0.2835 0.2541 0.5786 -0.6161 0.6403 0.4022 -0.7926 -0.1225 -0.1844 -0.31 -0.0763 -0.1072 0.3466 0.314 -0.0273 -0.4218 0.9667 1.7728 1.1385 -1.0283 1.4726 -0.2969 0.8295 -1.3306 -0.1167 -0.2211 -0.0215 -0.0755 1.3885 -0.2667 -0.0272 -0.9716 -0.4166 1.2124 0.6163 0.001 -1.5117 -0.0421 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 028F202C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.33 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.53 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18272369763513795991 11135609 127 17916859244561968384 11315181 36 17775568646186577723 11638347 137 15502370102530494322 12166972 35 18273496771997000752 12236239 1 18342738520112105854 13533116 47 18412263965437907756 13617811 41 16343706538627740441 14123256 10 18334575732987049363 14251764 18 18272934916832809041 14251764 46 17894912923387884090 14528608 73 18410291436739079490 14933364 13 18335139791247560007 15183329 4 18059863873720958624 15276724 80 18335134238224417061 15419008 47 16660639657169443861 15840311 113 18408323311083766021 16120349 18 18408880755332095205 18335252 114 18410851053887420188 20157964 124 18409450276517082814 20554085 129 16081083779385728769 21033648 29 17531246236039699778 21150785 3 18202562874341788243 21315763 28 18411981339003253615 21781055 127 16414935097526498227 221357 26 18409730647808322836 23559900 14 18129933607187608281 255183 451 17984146959759524358 3004659 81 18409727374679363592 335352 9 18408047304328267134 34797466 226 18202286892158751199 4073 2 18041284373722319362 4325135 7 18413670205711226951 439807 62 18343584044701825208 5283156 175 18131633365906165806 6328613 192 18342458141227788113 67123 10 18408885136452002959 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.63 26.52 2.18 0.79 25.78 0.93 -0.01 2.61 2.98 -3.42 -0.19 0.15 -0.06 -1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1049.192 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 102 181 60 122 42 136 106 59 74 76 156 163 107 103 92 128 99 101 38 131 153 84 149 110 116 179 14 2 157 148 53 178 85 130 28 17 54 176 7 177 144 100 117 172 169 133 44 175 154 95 109 86 168 71 57 49 129 6 119 19 97 104 18 96 167 70 66 43 174 67 48 78 183 50 180 61 170 138 80 69 22 112 158 47 137 98 140 121 65 32 12 162 72 127 31 23 147 68 45 39 46 29 152 139 159 145 75 64 146 13 90 135 20 123 36 160 155 115 142 161 34 52 150 30 33 35 24 10 55 5 25 37 89 93 125 88 4 105 27 77 3 171 63 143 79 87 173 111 15 73 120 81 51 114 11 94 83 21 108 82 164 58 165 118 141 124 16 182 40 91 151 26 56 8 134 9 126 41 62 113 166 132 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.36 10 0.28 11 0.12 12 0.3 13 -0.15 14 -0.15 15 0.28 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.22 20 0.42 21 -0.15 22 -0.15 23 0.06 24 0.06 25 0.57 26 0.06 29 0.15 3 -0.57 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 42 0.37 5 -0.55 6 -0.51 7 0.09 8 0.08 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 7 11 13 14 16 17 rings 6 8 9 18 19 21 22 rings 26 0 0 0 1 1 0 0 1 10