REMARK Name = BDB032882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.177 -0.635 -0.052 0.00 0.00 +0.046 A ATOM 2 C LIG 1 -0.866 -1.155 0.080 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -0.675 -2.512 0.402 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -1.770 -3.341 0.638 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.058 -2.825 0.546 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.260 -1.486 0.200 0.00 0.00 +0.024 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.286 2.826 -1.096 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -3.527 1.423 -0.597 0.00 0.00 +0.214 C ATOM 9 N LIG 1 -2.353 0.715 -0.444 0.00 0.00 -0.285 N ATOM 10 H LIG 1 -1.489 1.198 -0.702 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 -4.665 1.019 -0.387 0.00 0.00 -0.276 OA ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 C LIG 1 0.328 -0.273 -0.130 0.00 0.00 +0.251 C ATOM 13 N LIG 1 1.431 -0.578 0.633 0.00 0.00 -0.266 N ATOM 14 H LIG 1 1.368 -1.277 1.360 0.00 0.00 +0.157 HD ATOM 15 O LIG 1 0.234 0.673 -0.908 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 2.682 0.041 0.631 0.00 0.00 +0.125 A ATOM 17 N LIG 1 3.517 -0.453 1.572 0.00 0.00 -0.239 NA ATOM 18 C LIG 1 4.761 0.084 1.646 0.00 0.00 +0.128 A ATOM 19 C LIG 1 5.213 1.094 0.815 0.00 0.00 +0.036 A ATOM 20 BR LIG 1 6.957 1.782 0.984 0.00 0.00 -0.049 Br ATOM 21 C LIG 1 4.345 1.585 -0.150 0.00 0.00 +0.020 A ATOM 22 C LIG 1 3.058 1.050 -0.246 0.00 0.00 +0.045 A ENDBRANCH 13 16 ENDBRANCH 2 12 TORSDOF 3