REMARK Name = BDB030427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.885 -0.926 0.928 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.366 0.353 1.138 0.00 0.00 +0.164 A ATOM 3 F LIG 1 1.077 1.244 1.845 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -0.873 0.731 0.619 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.270 1.997 0.818 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.656 -0.157 -0.136 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.134 -1.458 -0.333 0.00 0.00 +0.061 A ATOM 8 C LIG 1 0.124 -1.832 0.181 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.902 -2.450 -1.134 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -1.897 -3.747 -0.655 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -1.546 -3.928 0.277 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -2.503 -2.083 -2.138 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.637 -4.787 -1.298 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -1.966 -5.700 -2.285 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -2.393 -6.229 -0.948 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -2.935 0.169 -0.637 0.00 0.00 -0.309 N ATOM 17 H LIG 1 -3.174 -0.339 -1.499 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -3.941 1.064 -0.236 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.901 1.477 -1.170 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -4.852 0.991 -2.421 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -5.916 2.380 -0.848 0.00 0.00 +0.044 A ATOM 22 C LIG 1 -6.023 2.925 0.440 0.00 0.00 -0.041 A ATOM 23 C LIG 1 -5.059 2.507 1.375 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.039 1.598 1.047 0.00 0.00 +0.026 A BRANCH 22 25 ATOM 25 C LIG 1 -7.098 3.913 0.851 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -7.558 4.997 -0.095 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -8.483 3.866 0.253 0.00 0.00 +0.009 C ENDBRANCH 22 25 ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 28 ATOM 28 C LIG 1 2.243 -1.301 1.468 0.00 0.00 +0.076 C BRANCH 28 32 ATOM 29 C LIG 1 5.263 0.799 0.554 0.00 0.00 +0.173 A ATOM 30 C LIG 1 4.215 0.260 1.292 0.00 0.00 +0.168 A ATOM 31 F LIG 1 4.006 0.657 2.557 0.00 0.00 -0.202 F ATOM 32 C LIG 1 3.389 -0.695 0.701 0.00 0.00 -0.003 A ATOM 33 C LIG 1 3.671 -1.071 -0.619 0.00 0.00 +0.026 A ATOM 34 C LIG 1 4.746 -0.479 -1.273 0.00 0.00 +0.113 A ATOM 35 N LIG 1 5.556 0.448 -0.714 0.00 0.00 -0.236 NA BRANCH 29 36 ATOM 36 N LIG 1 6.172 1.712 1.143 0.00 0.00 -0.202 N ATOM 37 H LIG 1 5.785 2.219 1.940 0.00 0.00 +0.175 HD BRANCH 36 38 ATOM 38 S LIG 1 7.637 1.024 1.600 0.00 0.00 +0.044 S ATOM 39 O LIG 1 8.148 1.891 2.643 0.00 0.00 -0.155 OA ATOM 40 O LIG 1 7.459 -0.392 1.841 0.00 0.00 -0.155 OA BRANCH 38 42 ATOM 41 C LIG 1 10.069 0.828 0.367 0.00 0.00 +0.030 C ATOM 42 C LIG 1 8.639 1.277 0.137 0.00 0.00 +0.185 C ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 10