58252576 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 8 7 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 2 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 13 13 14 14 15 5 10 12 14 9 12 5 6 7 8 9 16 17 18 19 20 21 22 23 24 11 11 13 25 26 15 27 15 28 29 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 2.0243 -2.1753 0.0461 2.8157 1.7523 2.1906 3.9828 3.3576 0.3408 -1.8975 -0.5445 -1.1969 -3.0771 -3.5174 -4.1013 2.9631 1.4641 1.6882 4.7447 4.4696 3.6323 4.1527 2.5748 3.769 -0.2571 -1.4986 -3.1926 -3.9448 -5.1524 1.3936 -0.6428 -1.2142 -0.1179 0.5349 -0.5206 0.8539 -1.3845 0.1154 0.686 1.0705 -1.5698 1.3205 -0.8639 0.339 -0.8711 -1.3342 0.3294 0.4193 1.1213 1.7844 -1.8487 -2.1352 -1.1478 2.1031 -2.6169 2.3703 -1.849 0.4918 1.3516 0.1146 0.5912 -0.3892 0.513 -1.7323 -0.6134 0.2982 0.3688 -0.1103 0.031 0.4618 -0.4303 -0.0579 -0.3966 -2.4273 -1.64 -2.2084 -1.27 0.3315 -1.0744 -0.2961 0.4476 1.2863 -0.1356 0.6256 -0.6621 0.0729 -0.5978 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0378DD2000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.1874 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.478 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18264757779826754731 10498660 4 18113611253709527181 10608611 8 18340762736350845977 12032990 46 18409731789852827315 12932764 1 18201155545953866971 13296908 3 18341890822749047777 13538477 17 17168140199550653507 13705890 14 17561082492743823646 14115302 16 18260556610516418510 14325111 11 18334294249346382169 14943859 89 17967254199867740513 14993402 34 17530965795527654183 15207287 21 18060417989190539270 15219456 202 18129658724447581008 15375358 24 18273212019321737800 15775835 57 18186802461019350208 16945 1 17346881139167971406 18186145 218 18412549777561161717 18522853 295 18411141303139580994 190213 19 16950286208434110333 200 152 16630529522525943388 20201158 50 18060143128368258886 20279233 1 18273496788443405954 20361792 2 14836122152159656353 20523700 14 18333735736226182958 20645476 183 17312824909064834611 20645477 70 17988926643429789646 23402539 116 18408878530032575380 23402655 69 18343299245388616405 23463225 33 18115019693396517538 23493267 7 17240766125658400505 23557571 272 18265910235415856334 23559900 14 18411136923195929682 2748010 2 17902507422231493123 474 4 16154846828213237804 4990 188 18202280278188553669 57812782 119 18059852857187613229 69090 78 18131343142139043799 77492 1 16805599291386250016 81228 2 17558566707303266504 9709674 26 18408892836463623694 9981440 41 16449845905478431164 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 292.86 7.17 1.49 1.03 0.81 0.2 -0.2 -0.46 -1.38 0.04 0.2 -0.74 -0.06 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 629.123 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 163 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 3 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 -0.2 11 -0.11 12 0.4 13 -0.15 14 -0.3 15 -0.15 2 0.29 25 0.15 26 0.06 27 0.15 28 0.15 29 0.15 3 -0.62 4 0.06 5 0.49 9 0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 3 2 3 12 cation 4 4 6 7 8 hydrophobe 5 2 10 13 14 15 rings 6 2 3 9 10 11 12 rings 15 0 0 0 0 0 0 0 1 1