REMARK Name = BDB046685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.917 0.031 -0.004 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -1.276 -1.176 0.771 0.00 0.00 +0.350 A ATOM 3 O LIG 1 -0.419 -1.924 1.234 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -2.628 -1.437 0.961 0.00 0.00 -0.421 OA ATOM 5 C LIG 1 -3.638 -0.602 0.445 0.00 0.00 +0.153 A ATOM 6 C LIG 1 -3.288 0.532 -0.283 0.00 0.00 +0.021 A ATOM 7 C LIG 1 -4.298 1.354 -0.791 0.00 0.00 +0.031 A ATOM 8 C LIG 1 -5.637 1.030 -0.562 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -5.984 -0.106 0.169 0.00 0.00 +0.039 A ATOM 10 CL LIG 1 -6.875 2.047 -1.190 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 -4.977 -0.927 0.675 0.00 0.00 +0.062 A ATOM 12 BR LIG 1 -5.468 -2.466 1.665 0.00 0.00 -0.046 Br ATOM 13 C LIG 1 -1.881 0.829 -0.497 0.00 0.00 +0.031 A ENDROOT BRANCH 1 15 ATOM 14 O LIG 1 0.730 1.450 -0.937 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 0.506 0.433 -0.285 0.00 0.00 +0.255 C ATOM 16 N LIG 1 1.464 -0.410 0.237 0.00 0.00 -0.281 N ATOM 17 H LIG 1 1.130 -1.221 0.759 0.00 0.00 +0.155 HD BRANCH 16 18 ATOM 18 C LIG 1 2.868 -0.298 0.141 0.00 0.00 +0.037 A ATOM 19 C LIG 1 3.533 0.731 -0.526 0.00 0.00 +0.068 A ATOM 20 C LIG 1 4.928 0.750 -0.562 0.00 0.00 +0.119 A ATOM 21 C LIG 1 5.679 -0.242 0.059 0.00 0.00 +0.045 A ATOM 22 C LIG 1 5.022 -1.272 0.727 0.00 0.00 +0.005 A ATOM 23 C LIG 1 3.625 -1.299 0.767 0.00 0.00 +0.023 A BRANCH 20 24 ATOM 24 O LIG 1 5.532 1.778 -1.227 0.00 0.00 -0.507 OA ATOM 25 H LIG 1 6.494 1.663 -1.171 0.00 0.00 +0.292 HD ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 1 15 TORSDOF 3