REMARK Name = BDB052060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.258 2.541 -0.671 0.00 0.00 +0.031 C ATOM 2 C LIG 1 -1.598 2.501 -0.546 0.00 0.00 +0.032 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -2.359 3.768 -0.484 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -3.207 4.029 0.603 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.938 5.219 0.667 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -3.828 6.153 -0.361 0.00 0.00 +0.018 A ATOM 7 BR LIG 1 -4.817 7.761 -0.277 0.00 0.00 -0.050 Br ATOM 8 C LIG 1 -2.996 5.909 -1.451 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -2.265 4.719 -1.512 0.00 0.00 +0.010 A ENDBRANCH 2 3 BRANCH 2 10 ATOM 10 C LIG 1 -2.303 1.264 -0.446 0.00 0.00 -0.061 C ATOM 11 C LIG 1 -2.897 0.224 -0.356 0.00 0.00 -0.061 C BRANCH 11 12 ATOM 12 C LIG 1 -3.596 -1.018 -0.244 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -4.728 -1.257 -1.024 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -5.410 -2.472 -0.916 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -4.971 -3.459 -0.019 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -3.826 -3.211 0.754 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -3.145 -1.996 0.645 0.00 0.00 +0.017 A BRANCH 15 18 ATOM 18 C LIG 1 -5.694 -4.781 0.082 0.00 0.00 +0.417 C ATOM 19 F LIG 1 -5.613 -5.341 1.321 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -5.196 -5.709 -0.781 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -7.024 -4.687 -0.197 0.00 0.00 -0.166 F ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 2 10 BRANCH 1 22 ATOM 22 C LIG 1 0.681 1.372 -0.741 0.00 0.00 +0.258 C BRANCH 22 23 ATOM 23 O LIG 1 1.665 1.560 0.276 0.00 0.00 -0.488 OA BRANCH 23 29 ATOM 24 C LIG 1 5.649 0.263 2.692 0.00 0.00 +0.047 C ATOM 25 C LIG 1 4.654 -0.031 1.603 0.00 0.00 -0.005 A ATOM 26 C LIG 1 4.779 -1.179 0.803 0.00 0.00 +0.124 A ATOM 27 C LIG 1 3.844 -1.409 -0.210 0.00 0.00 +0.049 A ATOM 28 C LIG 1 2.784 -0.518 -0.422 0.00 0.00 +0.049 A ATOM 29 C LIG 1 2.648 0.615 0.375 0.00 0.00 +0.121 A ATOM 30 C LIG 1 3.585 0.852 1.382 0.00 0.00 +0.052 A BRANCH 26 31 ATOM 31 O LIG 1 5.850 -1.983 1.085 0.00 0.00 -0.481 OA BRANCH 31 32 ATOM 32 C LIG 1 5.903 -3.277 0.504 0.00 0.00 +0.349 C BRANCH 32 33 ATOM 33 C LIG 1 6.504 -3.327 -0.893 0.00 0.00 +0.343 C ATOM 34 O LIG 1 6.932 -2.403 -1.563 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 6.529 -4.585 -1.387 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 6.948 -4.480 -2.269 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 23 29 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 11