REMARK Name = BDB035012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.000 -0.155 -0.187 0.00 0.00 +0.131 A ATOM 2 C LIG 1 -4.984 0.580 1.008 0.00 0.00 +0.059 A ATOM 3 BR LIG 1 -6.588 1.094 1.887 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -3.771 0.946 1.592 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -2.629 0.536 0.907 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -2.716 -0.187 -0.277 0.00 0.00 +0.092 A ATOM 7 C LIG 1 -1.397 -0.448 -0.717 0.00 0.00 +0.071 A ATOM 8 C LIG 1 -0.527 0.116 0.194 0.00 0.00 +0.105 A ATOM 9 N LIG 1 -1.292 0.710 1.170 0.00 0.00 -0.341 N ATOM 10 H LIG 1 -0.927 1.206 1.969 0.00 0.00 +0.167 HD ATOM 11 N LIG 1 -3.893 -0.542 -0.844 0.00 0.00 -0.230 NA ENDROOT BRANCH 8 12 ATOM 12 N LIG 1 0.852 0.169 0.264 0.00 0.00 -0.268 N ATOM 13 H LIG 1 1.277 0.657 1.045 0.00 0.00 +0.156 HD ATOM 14 C LIG 1 1.684 -0.410 -0.682 0.00 0.00 +0.252 C ATOM 15 O LIG 1 1.313 -1.033 -1.673 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 3.155 -0.255 -0.458 0.00 0.00 +0.072 A ATOM 17 C LIG 1 3.695 0.425 0.636 0.00 0.00 +0.135 A ATOM 18 F LIG 1 2.902 0.986 1.563 0.00 0.00 -0.205 F ATOM 19 C LIG 1 5.075 0.544 0.803 0.00 0.00 +0.039 A ATOM 20 C LIG 1 5.939 -0.021 -0.132 0.00 0.00 +0.003 A ATOM 21 C LIG 1 5.420 -0.704 -1.231 0.00 0.00 +0.001 A ATOM 22 C LIG 1 4.037 -0.820 -1.393 0.00 0.00 +0.016 A ENDBRANCH 14 16 ENDBRANCH 8 12 BRANCH 1 23 ATOM 23 N LIG 1 -6.202 -0.507 -0.815 0.00 0.00 -0.342 N ATOM 24 H LIG 1 -6.837 -0.964 -0.171 0.00 0.00 +0.144 HD ATOM 25 H LIG 1 -5.962 -1.089 -1.613 0.00 0.00 +0.144 HD ENDBRANCH 1 23 TORSDOF 3