1559791 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 16 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 10 15 21 9 11 8 9 10 10 11 23 9 11 12 13 14 15 22 16 24 17 25 19 18 26 18 27 28 20 29 21 30 31 2 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 7 9 11 12 22 15 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 -2.1598 4.1045 -0.6257 2.5302 -1.3643 0.2738 1.0198 -2.7336 -0.3866 -1.0751 1.3752 2.0161 -3.3809 -3.3756 3.4528 -4.7047 -4.6994 -5.3639 4.2115 5.5015 5.384 1.7996 0.4771 -2.8742 -2.8648 -5.222 -5.2129 -6.3946 3.916 6.4041 6.0791 3.0102 -0.5565 -1.8985 1.6335 0.3338 2.0606 -0.2046 -0.1214 -0.6906 1.7242 1.2258 -1.1011 -0.3418 -0.3289 -0.7884 -0.7815 -0.7684 -0.9947 -0.7113 -0.3918 -0.3087 -2.1646 3.0564 -0.1793 -0.1556 -0.9579 -0.9345 -1.3369 -0.8573 -0.2408 -0.0936 0.1562 1.1446 -0.0191 -0.181 0.0088 -0.0829 -0.017 0.0031 0.0059 0.0028 -0.1058 0.0345 1.2085 -1.2075 0.0093 1.2034 -1.2126 -0.0071 -1.095 -0.6085 0.7595 0.1002 -0.1081 2.1557 -2.1505 2.1419 -2.1551 -0.0111 -2.1243 -1.1829 1.558 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0017CCEF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.2892 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18334861619095568674 10670039 82 18189631471016831718 11315181 36 17676212360110554570 11543360 7 15647059286651153710 11578080 2 17488434478885974561 11796584 16 16732979816968703131 12107183 9 15550262496410959658 12236239 1 17775288300738675775 12553582 1 18411697690356671687 12788726 201 18335416824916818392 13140716 1 18266459995535423714 13288520 33 18342459231489883823 13760787 5 18410296955808952333 13862211 1 18410288120766143434 15196674 1 18338517418227872454 16752209 62 18336256856148237960 17349148 13 18260832596155419246 17357779 13 18409156710780049485 1813 80 18272101490870979869 18222031 100 18342733031164942022 19141452 34 17775002422740343063 19489759 90 15430033253602588015 200 152 18407755932913242103 20028762 73 18129664239608595967 21029758 27 18261116278756162085 21236236 1 18339362954958805417 21267235 1 18410865364402121046 21641784 216 18041859332441373532 22182313 1 17986965041613208741 23175994 123 18260831535984539861 23402539 116 18341891883505801679 23536379 177 15502370114893253482 23557571 272 18131076987315790340 23559900 14 17168144593434104709 23569943 247 17700711570395331734 26918003 58 18113900472548760187 283562 15 18339079289854469385 3009799 131 18261943099052950901 312423 11 18337124426594435228 314173 85 18343867710122113737 34797466 226 16371023900572315798 350125 39 18411423894776672753 465052 167 18336837471218141315 5104073 3 18268424634410302682 542803 24 13686297984904301994 7495541 125 17531534277383290678 8863177 126 17752499904225002787 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.45 11.9 2.05 1.05 5.05 1.93 0.01 -4.96 0.13 -1.2 -0.01 -0.47 -0.24 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 890.45 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.38 10 0.5 11 0.62 12 -0.11 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.01 22 0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.03 8 0.12 9 0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 anion 5 2 15 19 20 21 rings 6 5 6 7 9 10 11 rings 6 8 13 14 16 17 18 rings 21 0 0 0 1 1 0 0 1 3