13266972 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 8 8 8 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 2 3 4 4 4 5 5 6 6 7 8 8 9 9 9 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 12 21 10 11 6 11 22 7 8 7 13 14 10 11 10 12 15 18 16 23 17 24 19 25 17 26 27 20 28 20 29 30 31 32 33 1 1 2 2 1 1 1 1 2 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 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 -0.8802 -1.3351 -0.0535 1.9726 0.8684 2.7429 2.179 0.1565 -2.339 -1.2194 0.6828 -2.1209 4.049 2.9481 -3.6036 4.8049 4.2554 -3.1941 -4.6767 -4.472 -0.7652 2.3817 4.4837 2.5334 -3.7846 5.8218 4.8451 -3.1124 -5.6717 -5.3085 -1.3409 -1.0162 0.2877 1.2043 -2.4283 -1.8709 -0.885 -0.3488 -0.2196 0.0403 -0.9655 -0.3966 -1.3324 -1.2873 0.8292 0.1727 0.7063 -0.7736 0.8353 1.1022 1.7002 0.0975 1.3342 2.4861 -1.0739 -0.0316 0.9215 -1.7321 1.1441 1.6189 2.6757 -0.1872 2.0115 2.5418 3.2925 2.618 0.6483 -1.1094 2.0125 1.4858 -1.0375 0.5274 -0.7232 -0.1471 -0.3822 -0.59 1.23 0.2269 0.8271 -1.6828 -0.8075 -0.1382 -1.3917 0.4153 -0.6189 -0.0075 1.2625 2.3961 1.8018 -2.6646 -1.2856 0.0858 -2.1435 0.8819 -0.9481 0.1389 2.1927 0.5652 1.5334 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00CA701C00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.8454 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18130786707566835161 11370993 70 16950284001074121881 11640471 11 18187651284175516796 12119455 92 16298382482886361646 12236239 1 18261105270675653183 12390115 104 16663766810653195780 12403814 3 17894907413208685325 12592029 89 16805313384267014946 13583140 156 17458633353858867921 13965767 371 17832434089704348545 13994607 96 18043273381371359080 14341114 328 18259992556956602593 14739800 52 18198603593226804200 14787075 74 18042129924150089243 14790565 3 17914908547762960313 15342168 16 17240491342029591118 15775835 57 18333452023429079756 16945 1 18272092724747555311 17357779 13 15339123441869026714 1813 80 17682106678686505874 18186145 218 17894349964812892862 192875 21 18113901546217211748 19765921 60 18187083949097266891 204376 136 17458068178769379146 20715895 44 17468461630902882829 21524375 3 18260831492391158686 21756936 100 17969237770758519524 221357 26 14836121027505868513 22854114 59 16588024610482732487 23175994 123 15482674610454959779 23184049 59 16732701653712061166 23366157 5 17978796714265826271 23402539 116 18060409222945646556 23419403 2 17762924433727671817 23557571 272 17703223043914693322 23559900 14 17918280827170476084 296302 2 17748827397695458373 298252 57 18342177773514168391 3323516 105 15410888557060416621 3472631 163 18412263969068308708 350125 39 17911808972199898247 4028521 119 18131354089694202621 404807 14 16619569333566956854 4340502 62 17458352918638445459 465052 167 11023813029514950349 474 4 17967253104761901742 59755656 520 17822012029822867554 633830 44 18114750343054454791 77492 1 18261101967951446959 8272917 22 17604426276350891531 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 404.6 8.81 2 1.49 1.07 0.12 0.21 3.43 -2.28 -1.19 0.44 0.98 -0.24 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 896.867 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 7 31 24 6 18 16 23 13 29 27 1 19 25 26 15 17 8 30 28 5 2 14 21 22 20 3 4 11 9 12 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.36 10 0.48 11 0.63 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.28 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.55 5 -0.63 6 0.12 7 0.18 8 0.45 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 8 anion 6 4 5 6 7 8 11 rings 6 6 7 13 14 16 17 rings 6 9 12 15 18 19 20 rings 21 0 0 0 0 0 0 0 1 4