REMARK Name = BDB019852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.350 -0.412 1.360 0.00 0.00 +0.126 A ATOM 2 N LIG 1 0.328 -1.727 1.035 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -0.875 -2.335 0.980 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -2.066 -1.666 1.263 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -2.037 -0.304 1.593 0.00 0.00 -0.023 A ATOM 6 C LIG 1 -0.790 0.325 1.659 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.833 -3.760 0.621 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -1.381 -4.269 -0.581 0.00 0.00 +0.067 A ATOM 9 C LIG 1 -1.310 -5.652 -0.840 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -0.688 -6.508 0.060 0.00 0.00 +0.124 A ATOM 11 F LIG 1 -0.629 -7.818 -0.209 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -0.123 -6.022 1.228 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -0.192 -4.656 1.504 0.00 0.00 +0.013 A BRANCH 8 14 ATOM 14 C LIG 1 -2.044 -3.368 -1.596 0.00 0.00 +0.418 C ATOM 15 F LIG 1 -2.294 -3.986 -2.785 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -3.256 -2.915 -1.162 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -1.318 -2.260 -1.904 0.00 0.00 -0.166 F ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 1.752 1.522 0.862 0.00 0.00 -0.306 N ATOM 19 H LIG 1 0.969 1.850 0.309 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 1.698 0.240 1.386 0.00 0.00 +0.263 C ATOM 21 O LIG 1 2.675 -0.349 1.834 0.00 0.00 -0.269 OA BRANCH 18 22 ATOM 22 C LIG 1 3.015 2.195 0.662 0.00 0.00 +0.140 C BRANCH 22 29 ATOM 23 C LIG 1 5.143 -0.601 -2.941 0.00 0.00 +0.045 C ATOM 24 C LIG 1 4.502 0.693 -2.527 0.00 0.00 -0.032 A ATOM 25 C LIG 1 4.303 1.746 -3.430 0.00 0.00 +0.044 A ATOM 26 CL LIG 1 4.792 1.626 -5.083 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 3.694 2.933 -3.014 0.00 0.00 +0.020 A ATOM 28 C LIG 1 3.279 3.086 -1.690 0.00 0.00 +0.006 A ATOM 29 C LIG 1 3.477 2.053 -0.767 0.00 0.00 -0.030 A ATOM 30 C LIG 1 4.082 0.861 -1.197 0.00 0.00 +0.010 A ENDBRANCH 22 29 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 31 ATOM 31 C LIG 1 -3.336 0.412 1.904 0.00 0.00 +0.160 C BRANCH 31 32 ATOM 32 N LIG 1 -3.237 1.854 1.808 0.00 0.00 -0.313 N ATOM 33 C LIG 1 -3.085 2.582 0.620 0.00 0.00 +0.204 A ATOM 34 N LIG 1 -2.953 2.164 -0.587 0.00 0.00 -0.268 NA ATOM 35 H LIG 1 -2.975 1.145 -0.607 0.00 0.00 +0.190 HD ATOM 36 N LIG 1 -3.095 3.916 1.034 0.00 0.00 -0.320 N ATOM 37 C LIG 1 -3.117 5.025 0.112 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -3.303 3.987 2.402 0.00 0.00 +0.106 A ATOM 39 C LIG 1 -3.381 2.736 2.875 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 7