REMARK Name = BDB043985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.547 -0.392 0.328 0.00 0.00 +0.099 C ATOM 2 C LIG 1 -0.457 -1.027 1.150 0.00 0.00 +0.262 C ATOM 3 O LIG 1 -0.596 -1.965 1.917 0.00 0.00 -0.269 OA ATOM 4 N LIG 1 0.724 -0.380 0.862 0.00 0.00 -0.281 N ATOM 5 C LIG 1 0.556 0.634 -0.152 0.00 0.00 +0.143 C ATOM 6 C LIG 1 -0.918 0.549 -0.391 0.00 0.00 +0.050 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.007 2.010 0.313 0.00 0.00 -0.022 A ATOM 8 C LIG 1 1.626 2.877 -0.605 0.00 0.00 +0.007 A ATOM 9 C LIG 1 2.031 4.156 -0.219 0.00 0.00 +0.015 A ATOM 10 C LIG 1 1.818 4.583 1.088 0.00 0.00 +0.018 A ATOM 11 BR LIG 1 2.373 6.312 1.613 0.00 0.00 -0.050 Br ATOM 12 C LIG 1 1.197 3.746 2.012 0.00 0.00 +0.015 A ATOM 13 C LIG 1 0.788 2.468 1.624 0.00 0.00 +0.007 A ENDBRANCH 5 7 BRANCH 1 14 ATOM 14 N LIG 1 -2.860 -0.794 0.333 0.00 0.00 -0.333 N ATOM 15 H LIG 1 -3.469 -0.381 -0.368 0.00 0.00 +0.147 HD BRANCH 14 17 ATOM 16 C LIG 1 -3.219 -3.212 0.309 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -3.458 -1.903 1.065 0.00 0.00 +0.098 C BRANCH 17 18 ATOM 18 C LIG 1 -4.928 -1.559 1.277 0.00 0.00 -0.028 A ATOM 19 C LIG 1 -5.938 -1.930 0.376 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -7.265 -1.555 0.596 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.603 -0.798 1.714 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.614 -0.407 2.611 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.287 -0.780 2.392 0.00 0.00 +0.005 A ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 14 BRANCH 6 24 ATOM 24 C LIG 1 -1.497 1.404 -1.445 0.00 0.00 +0.193 C ATOM 25 O LIG 1 -0.881 1.572 -2.495 0.00 0.00 -0.287 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.810 2.067 -1.240 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -3.282 2.419 0.031 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -4.527 3.035 0.167 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -5.294 3.320 -0.963 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.818 2.996 -2.232 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -3.577 2.374 -2.371 0.00 0.00 +0.012 A ENDBRANCH 24 26 ENDBRANCH 6 24 BRANCH 4 32 ATOM 32 C LIG 1 2.028 -0.878 1.255 0.00 0.00 +0.147 C BRANCH 32 33 ATOM 33 C LIG 1 2.640 -1.769 0.200 0.00 0.00 +0.012 A ATOM 34 C LIG 1 3.594 -1.294 -0.710 0.00 0.00 +0.126 A ATOM 35 C LIG 1 4.053 -2.112 -1.744 0.00 0.00 +0.058 A ATOM 36 C LIG 1 3.616 -3.441 -1.854 0.00 0.00 +0.058 A ATOM 37 C LIG 1 2.701 -3.933 -0.915 0.00 0.00 +0.013 A ATOM 38 C LIG 1 2.209 -3.101 0.093 0.00 0.00 +0.009 A BRANCH 36 39 ATOM 39 C LIG 1 4.141 -4.331 -2.953 0.00 0.00 +0.418 C ATOM 40 F LIG 1 3.248 -5.282 -3.346 0.00 0.00 -0.166 F ATOM 41 F LIG 1 4.476 -3.647 -4.083 0.00 0.00 -0.166 F ATOM 42 F LIG 1 5.263 -5.005 -2.578 0.00 0.00 -0.166 F ENDBRANCH 36 39 BRANCH 34 43 ATOM 43 O LIG 1 3.974 0.017 -0.653 0.00 0.00 -0.486 OA BRANCH 43 44 ATOM 44 C LIG 1 5.308 0.310 -0.171 0.00 0.00 +0.102 C ATOM 45 C LIG 1 5.798 -0.603 0.965 0.00 0.00 +0.055 C ATOM 46 C LIG 1 5.209 1.745 0.375 0.00 0.00 +0.055 C ATOM 47 C LIG 1 6.309 0.311 -1.333 0.00 0.00 +0.055 C ENDBRANCH 43 44 ENDBRANCH 34 43 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 11