REMARK Name = BDB005178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.998 0.878 -0.776 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.797 -0.497 -0.088 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.648 -1.574 -0.758 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.463 -2.179 0.198 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.348 -3.195 -0.101 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.418 -3.600 -1.433 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.629 -2.988 -2.421 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.500 -4.864 -1.878 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.255 -1.600 1.435 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.715 -1.858 2.296 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.740 -1.961 -2.087 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.297 -0.598 1.379 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.914 0.039 2.346 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.267 -0.690 -0.133 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.168 0.036 -1.420 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -1.001 0.840 -1.876 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.654 1.779 -2.096 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.256 -2.109 0.048 0.00 0.00 -0.003 A ATOM 19 C LIG 1 0.671 -2.533 1.320 0.00 0.00 +0.162 A ATOM 20 F LIG 1 0.631 -1.678 2.352 0.00 0.00 -0.202 F ATOM 21 C LIG 1 1.155 -3.820 1.534 0.00 0.00 +0.159 A ATOM 22 F LIG 1 1.560 -4.193 2.756 0.00 0.00 -0.202 F ATOM 23 C LIG 1 1.234 -4.726 0.486 0.00 0.00 +0.041 A ATOM 24 C LIG 1 0.826 -4.333 -0.786 0.00 0.00 +0.003 A ATOM 25 C LIG 1 0.344 -3.036 -1.003 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.385 0.962 -1.189 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.503 0.331 -0.684 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.419 -0.625 -0.369 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.357 2.159 -1.472 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.692 1.077 -0.280 0.00 0.00 +0.073 C ATOM 31 C LIG 1 4.912 0.148 -0.218 0.00 0.00 +0.025 C ATOM 32 C LIG 1 4.867 -0.815 0.973 0.00 0.00 +0.033 C ATOM 33 C LIG 1 4.645 -0.084 2.296 0.00 0.00 +0.115 C ATOM 34 C LIG 1 3.418 0.823 2.242 0.00 0.00 +0.033 C ATOM 35 C LIG 1 3.471 1.794 1.060 0.00 0.00 +0.025 C BRANCH 33 36 ATOM 36 O LIG 1 5.789 0.715 2.588 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 6.536 0.113 2.746 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -1.831 2.137 0.114 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -2.081 4.575 0.641 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -2.412 3.491 -0.408 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -3.945 3.408 -0.539 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -1.827 3.941 -1.752 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6