REMARK Name = BDB046684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.942 -0.193 0.010 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -1.364 1.094 -0.585 0.00 0.00 +0.350 A ATOM 3 O LIG 1 -0.547 1.945 -0.926 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -2.727 1.309 -0.747 0.00 0.00 -0.421 OA ATOM 5 C LIG 1 -3.693 0.357 -0.367 0.00 0.00 +0.153 A ATOM 6 C LIG 1 -3.285 -0.852 0.192 0.00 0.00 +0.021 A ATOM 7 C LIG 1 -4.250 -1.790 0.565 0.00 0.00 +0.031 A ATOM 8 C LIG 1 -5.604 -1.507 0.373 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -6.009 -0.296 -0.187 0.00 0.00 +0.039 A ATOM 10 CL LIG 1 -6.788 -2.668 0.835 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 -5.047 0.642 -0.560 0.00 0.00 +0.062 A ATOM 12 BR LIG 1 -5.617 2.280 -1.319 0.00 0.00 -0.046 Br ATOM 13 C LIG 1 -1.864 -1.103 0.372 0.00 0.00 +0.031 A ENDROOT BRANCH 1 15 ATOM 14 O LIG 1 0.778 -1.645 0.741 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 0.500 -0.557 0.241 0.00 0.00 +0.255 C ATOM 16 N LIG 1 1.413 0.402 -0.143 0.00 0.00 -0.281 N ATOM 17 H LIG 1 1.038 1.263 -0.545 0.00 0.00 +0.155 HD BRANCH 16 18 ATOM 18 C LIG 1 2.819 0.350 -0.052 0.00 0.00 +0.034 A ATOM 19 C LIG 1 3.535 -0.733 0.465 0.00 0.00 +0.027 A ATOM 20 C LIG 1 4.933 -0.702 0.518 0.00 0.00 +0.047 A ATOM 21 C LIG 1 5.615 0.416 0.052 0.00 0.00 +0.117 A ATOM 22 C LIG 1 4.922 1.501 -0.466 0.00 0.00 +0.047 A ATOM 23 C LIG 1 3.526 1.468 -0.518 0.00 0.00 +0.027 A BRANCH 21 24 ATOM 24 O LIG 1 6.975 0.486 0.086 0.00 0.00 -0.507 OA ATOM 25 H LIG 1 7.317 -0.338 0.470 0.00 0.00 +0.292 HD ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 1 15 TORSDOF 3