7582 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 7 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 2 3 24 4 5 14 6 7 15 8 16 17 9 18 19 10 20 21 11 22 23 12 25 26 12 27 28 13 29 30 13 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 -0.0002 -1.185 1.1841 -1.4786 -2.3736 1.4809 2.3716 -2.7575 -3.6521 2.7595 3.6498 -3.9447 3.9457 -1.0275 1.0248 -1.5761 -0.6886 -2.1689 -2.5351 1.582 0.6912 2.1628 2.5372 0.1941 -2.977 -2.6083 -3.5556 -4.496 2.9814 2.6083 3.551 4.4932 -4.827 -4.1863 4.8277 4.1894 1.1469 0.3019 0.3015 -0.5839 1.2042 -0.5815 1.2032 -1.3938 0.3933 -1.3917 0.3921 -0.4969 -0.4953 -0.315 -0.3138 0.0254 -1.3187 1.7826 1.931 0.0285 -1.3156 1.7796 1.9319 1.7397 -1.966 -2.1215 -0.2288 1.0711 -1.9617 -2.1212 -0.2321 1.0698 -1.1141 0.1309 -1.1128 0.1346 -0.0017 -0.2931 0.2907 0.9183 -0.627 -0.9219 0.6298 0.7208 -0.8235 -0.7231 0.8278 0.3812 -0.3783 -1.1834 1.1814 1.8265 1.0995 -1.5365 0.1803 -1.8292 -1.1069 1.5395 -0.175 -0.8089 1.6295 -0.0867 -1.7219 -0.9942 -1.6324 0.0824 1.7246 1.0023 0.1781 1.2478 -0.1743 -1.2427 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D9E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.5551 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17846778516237127084 10465860 71 17603880987165672854 10608611 8 18410849962570516609 10751810 167 16877948234736365459 11615757 297 17060618910378681192 12032990 46 18410577283686386437 12500047 106 18113611257750877167 13296908 3 18410857659151449830 14144814 61 15770057232929100709 14251717 144 17846776304149712806 14252887 29 17346601833867319598 15219456 202 18413106173404908896 15309172 13 17346600772261369895 15375358 24 18411131437546746571 15653759 3 18334858324517853571 17834074 16 18410575084663306274 18175812 5 18410853287064731252 18186145 218 18334290920968475261 19049666 15 18267303123247918205 19107657 162 18408887360147803491 19141452 34 18340775957178262739 1986462 14 17967813842854631847 200 152 17489582359902011757 20201158 50 18412546496158648794 20279233 1 18410855464423278498 20281407 28 18408892836252087946 204376 136 17630595924745191104 20528008 55 18201999945114247095 20645476 183 15936415563015917091 20645477 56 18114461167813468077 20645477 70 17916861318418976614 21119208 17 15719110257854857378 21730867 7 18201440298343935374 22169311 21 18410571786139030926 22485316 2 18410572885640089698 23048698 100 16415478259473420480 23402539 116 17968364697895317869 23557571 272 18113897134963863932 23559900 14 18261109626426683982 26918003 58 18060138738774571411 474 4 15839835630137160032 57812782 119 18410571786128215075 581208 293 18060414737963190110 69090 78 18342733044456272791 7364860 26 18117005591859156964 74978 22 15647346284966304525 77492 1 15769774662735762061 81228 2 18263371282526233952 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 262.55 7.78 1.35 1.03 0 0.07 0 0.97 0 0 0 0 0.08 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 518.189 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 154.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 4 5 2 3 9 8 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.9 2 0.27 24 0.36 3 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 6 2 4 5 8 9 12 rings 6 3 6 7 10 11 13 rings 13 0 0 0 0 0 0 0 1 1