REMARK Name = BDB009086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -4.170 2.833 -0.679 0.00 0.00 -0.266 OA ATOM 2 C LIG 1 -3.083 2.264 -0.657 0.00 0.00 +0.268 A ATOM 3 C LIG 1 -2.953 0.842 -0.248 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -4.226 0.131 0.122 0.00 0.00 +0.041 C ATOM 5 C LIG 1 -4.057 -1.387 0.212 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -2.767 -1.752 0.936 0.00 0.00 +0.005 C ATOM 7 C LIG 1 -1.546 -1.165 0.221 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -1.744 0.256 -0.225 0.00 0.00 -0.016 A ATOM 9 C LIG 1 -0.585 1.094 -0.657 0.00 0.00 +0.065 A ATOM 10 N LIG 1 -0.679 2.340 -1.011 0.00 0.00 -0.176 NA ATOM 11 N LIG 1 -1.919 2.897 -0.998 0.00 0.00 -0.243 N ATOM 12 H LIG 1 -1.986 3.869 -1.282 0.00 0.00 +0.192 HD ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 0.809 0.490 -0.685 0.00 0.00 +0.062 C BRANCH 13 14 ATOM 14 C LIG 1 1.552 0.841 0.602 0.00 0.00 +0.041 C BRANCH 14 15 ATOM 15 C LIG 1 2.918 0.203 0.644 0.00 0.00 -0.046 A ATOM 16 C LIG 1 3.099 -1.050 1.252 0.00 0.00 +0.021 A ATOM 17 C LIG 1 4.362 -1.645 1.270 0.00 0.00 +0.053 A ATOM 18 BR LIG 1 4.582 -3.332 2.094 0.00 0.00 -0.047 Br ATOM 19 C LIG 1 5.444 -0.996 0.682 0.00 0.00 +0.137 A ATOM 20 F LIG 1 6.665 -1.551 0.688 0.00 0.00 -0.204 F ATOM 21 C LIG 1 5.278 0.244 0.072 0.00 0.00 +0.040 A ATOM 22 C LIG 1 4.017 0.842 0.051 0.00 0.00 +0.006 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 9 13 TORSDOF 3