63224 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 8 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 8 34 13 15 7 11 31 14 15 16 16 18 8 12 23 9 24 10 25 26 11 27 28 29 30 13 32 33 14 35 36 17 37 18 19 20 21 38 22 39 22 40 41 1 1 2 2 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 1 1 1 2 2 1 1 1 1 2 1 1 7 4 12 8 23 2 1 8 1 7 9 24 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 5.4249 0.896 -0.9595 2.5833 -1.2306 -3.2002 3.3112 4.7044 5.4971 4.6882 3.3094 2.4807 1.1079 0.0202 -1.6231 -2.0562 -2.9304 -3.6631 -3.42 -4.8978 -4.6522 -5.3901 3.4272 4.6085 6.4461 5.7674 5.2264 4.5788 3.402 2.7304 1.6665 2.3688 2.9751 6.2959 0.2521 -0.0207 -1.6484 -2.8595 -5.4857 -5.0374 -6.3499 1.2776 1.3429 -0.6689 -1.0565 1.3125 1.6487 0.2186 0.0535 -1.0531 -2.3419 -2.0963 1.2578 1.451 1.8575 0.0358 2.0338 -0.4423 0.384 -1.6966 -0.0679 -2.1313 -1.319 0.5712 -0.1781 -1.2223 -0.7336 -3.0906 -2.7519 -1.8211 -3.0254 -0.9356 0.9429 2.2356 1.1447 1.4857 2.9513 3.0166 -2.3443 0.554 -3.1043 -1.6596 0.2918 -1.2834 1.6607 -0.2258 0.4601 -0.8623 -0.224 0.4071 -0.2886 -0.3477 -0.9542 0.5337 -0.0759 0.897 0.9063 -0.4011 0.4007 -0.4621 0.7799 -0.9409 0.2938 -0.5652 -1.2586 1.4755 0.2337 -1.3035 -0.9397 0.6644 -2.0119 -0.9147 -0.6548 1.5781 0.534 0.7032 1.8992 0.9226 -0.6864 1.4481 -1.6118 0.5845 -0.9431 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F6F800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10447042 23 18342453755696790310 10835480 77 18411689989549492412 108634 29 18260839232334274322 11796584 16 18334005086420371003 12596602 18 16056594395697618082 12954195 1 18336538319121463213 13402501 40 18411982481074813863 13544653 18 18342744009217505608 14251751 18 18336266842184935327 14341114 328 14261346981420405642 14790565 3 17545880426442133073 14866123 147 18198065777353303457 15163728 17 15142065584064127415 15183329 4 17458616809386069115 15196674 1 18412263909038466630 15352361 1 18411983559074246686 15537594 2 17775283910786182214 17834072 14 18410294692281870974 17870717 6 18187650184785071999 193927 3 18272942600186364966 19784866 170 11815906668840785657 200 152 18060136548378212561 20261772 1 17775563148222354518 20374829 77 18333726940317673145 20403669 9 18341618096352109711 20645477 70 18336826485145232064 21033650 10 17096087957416912444 21250096 35 18272652354722827521 22393880 68 18188203187573305514 23403322 49 18411419496929900585 23559900 14 18335976579536643729 25122255 55 18271251538471074558 2838139 119 13551460476038676455 2871803 45 18334575733261304194 3004659 81 18259702298650399978 314194 84 17988637531974586268 46194498 28 17895192280776867949 463206 1 18270118049367828935 474 4 11242239762793318257 5104073 3 18130786707814378992 5283173 99 18188767241249296460 59755656 215 18187918448864438415 59755656 520 18124031235692188197 7808743 9 9222934963934851686 9709674 26 18261679258758283384 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.2 13.08 2.49 1.06 4.95 0.42 -0.07 6.94 1.91 0.33 0.17 -0.46 0 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 895.014 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 72 188 154 133 186 117 171 36 180 81 167 104 60 76 157 112 146 145 119 38 179 31 155 97 139 195 111 93 87 125 134 5 13 53 192 20 3 44 67 58 30 35 88 82 15 127 129 191 103 189 27 2 101 175 118 45 115 141 163 169 19 86 185 108 75 184 16 24 122 190 159 150 160 149 17 174 128 110 130 94 99 25 41 161 153 168 147 9 7 131 73 156 137 18 77 90 107 51 182 85 121 22 61 89 151 28 123 69 21 124 10 74 83 42 100 49 106 170 84 78 4 79 46 196 68 187 32 29 57 14 126 6 173 26 95 102 113 70 164 177 52 135 40 12 143 56 181 120 43 158 194 34 47 140 193 23 178 98 152 92 183 8 116 11 172 136 65 132 39 55 37 91 166 105 59 96 50 114 109 165 80 71 162 176 138 142 66 144 33 64 54 62 48 63 148 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.68 11 0.27 12 0.06 13 0.45 14 0.36 15 0.54 16 0.45 17 0.09 18 0.18 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.57 31 0.36 34 0.4 37 0.06 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 5 -0.42 6 -0.63 7 0.27 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 17 18 19 20 21 22 rings 6 4 7 8 9 10 11 rings 6 5 6 15 16 17 18 rings 22 2 2 0 0 0 0 0 1 3