1152771 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 15 15 16 16 16 17 18 20 20 20 22 23 24 24 24 25 25 26 26 27 12 13 21 19 24 19 23 27 22 12 21 33 21 22 37 10 11 13 14 15 12 19 28 17 29 18 30 17 18 20 31 32 34 35 36 23 25 38 39 40 26 41 27 42 43 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 42 43 0.6401 -2.145 -0.1636 2.1031 -6.0999 -3.0879 -1.1618 -3.4963 2.5058 3.8372 1.2726 0.1813 2.3032 4.5082 4.4596 6.4241 5.8017 5.7532 1.1414 7.8066 -2.2214 -3.8875 -5.3339 -0.3664 -6.026 -7.3782 -7.3702 3.0458 4.0369 3.9502 6.3132 6.2267 -1.3948 8.3846 7.7701 8.3493 -4.2488 0.0311 -1.442 0.1068 -5.641 -8.2498 -8.1426 2.6712 3.1468 -1.5846 -1.9263 0.4721 -1.0856 0.8146 1.012 0.9353 0.4059 0.2402 1.0645 2.2671 0.4165 -0.1189 -0.6226 -0.0979 -0.6331 -1.16 -1.173 1.6126 -0.263 -0.5218 -2.9662 -1.6152 -1.2852 -0.0055 3.031 0.8206 -0.1362 -0.0861 -1.0413 -0.17 -0.6564 -2.2396 -1.0462 1.6034 -3.598 -3.1412 -3.2073 -2.5416 -1.9028 0.6697 0.5988 -1.0128 -0.3839 -0.4144 -0.293 0.6495 0.1407 -0.2638 0.2434 0.1506 0.0602 0.225 0.5418 -1.0723 1.2831 -0.03 -1.1626 1.1928 -0.2603 -0.1266 -0.3322 0.2026 0.1703 -0.702 0.537 0.2812 -0.223 0.7306 -1.9652 2.2438 -2.1214 2.0817 0.231 -0.9004 -0.3696 0.8163 -0.61 0.0976 -0.7882 -1.6584 0.9381 0.4436 -0.5612 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0011970300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.0583 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.708 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18338788010111130472 10076449 9 18202008720766245256 10299344 5 17894914022925638897 11524674 6 17632295701028968087 11578080 2 16662593378121741983 11646440 116 17846781814545183624 11719270 70 18412823573173770599 11963148 33 18335976527844523210 12011746 2 18409733975764269071 12035758 1 18059840784657004392 12166972 35 17313386751074969101 13140716 1 18125995203354098266 13402501 40 18410575098080886683 13533116 47 17095231497861355834 13673619 4 18412826893209903297 13685833 64 18342457049699491888 13862211 1 18412829075416519872 14117953 113 18411980261362101861 14294032 229 17897444987225266021 15183329 4 17748826310715292081 16728300 4 17826207645819611882 18335252 98 18342738508361087226 18608769 82 18412542128488210230 20028762 73 18060420248121940543 21150785 3 17894349986741293012 21267235 1 18411984658691440960 21304304 249 18409730685819658311 21344244 181 17489602138432782438 21781051 124 18335997444645977710 22956985 138 17975410210084283850 23522609 53 18118716311820038125 23559900 14 18265048214669792817 3004659 81 17967812773075803689 3178227 256 18340496650573948203 335352 9 18341613749808049126 350125 39 18411136939474128093 4107672 100 17385997335696691325 4325135 7 18186522089881026295 465052 167 18335703874792779184 563151 248 16988838401829447655 58260988 647 16056058839736604046 59755656 215 18413392016379495871 6081469 158 18113893867347917239 6138700 20 18408323294130587323 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.91 19.43 2.7 0.97 9.02 0.97 0 -9.26 -0.57 1.24 0.4 -0.89 0.08 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1126.661 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 7 3 17 15 8 10 14 13 9 20 11 6 16 18 2 21 19 12 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 0.05 11 -0.09 12 0.1 13 -0.11 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 0.81 2 -0.38 20 0.14 21 0.5 22 0.71 23 0.05 24 0.28 25 -0.15 26 -0.15 27 -0.01 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.37 37 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 11 12 13 rings 5 5 23 25 26 27 rings 6 10 14 15 16 17 18 rings 27 0 0 0 0 0 0 0 1 11