REMARK Name = BDB043989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.669 0.355 0.805 0.00 0.00 +0.099 C ATOM 2 C LIG 1 0.424 1.345 1.079 0.00 0.00 +0.262 C ATOM 3 O LIG 1 0.235 2.539 1.238 0.00 0.00 -0.269 OA ATOM 4 N LIG 1 1.611 0.659 1.137 0.00 0.00 -0.281 N ATOM 5 C LIG 1 1.443 -0.746 0.828 0.00 0.00 +0.143 C ATOM 6 C LIG 1 -0.054 -0.834 0.752 0.00 0.00 +0.050 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.174 -1.151 -0.441 0.00 0.00 -0.022 A ATOM 8 C LIG 1 3.159 -2.151 -0.386 0.00 0.00 +0.007 A ATOM 9 C LIG 1 3.878 -2.510 -1.529 0.00 0.00 +0.015 A ATOM 10 C LIG 1 3.615 -1.874 -2.739 0.00 0.00 +0.018 A ATOM 11 BR LIG 1 4.606 -2.340 -4.280 0.00 0.00 -0.050 Br ATOM 12 C LIG 1 2.633 -0.891 -2.821 0.00 0.00 +0.015 A ATOM 13 C LIG 1 1.915 -0.533 -1.678 0.00 0.00 +0.007 A ENDBRANCH 5 7 BRANCH 1 14 ATOM 14 N LIG 1 -1.975 0.787 0.725 0.00 0.00 -0.333 N ATOM 15 H LIG 1 -2.014 1.800 0.874 0.00 0.00 +0.147 HD BRANCH 14 17 ATOM 16 C LIG 1 -2.528 0.909 -1.670 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -2.930 0.359 -0.297 0.00 0.00 +0.098 C BRANCH 17 18 ATOM 18 C LIG 1 -4.318 0.802 0.132 0.00 0.00 -0.028 A ATOM 19 C LIG 1 -4.732 2.143 0.059 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -6.010 2.520 0.476 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.891 1.566 0.981 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.493 0.235 1.073 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.216 -0.143 0.656 0.00 0.00 +0.005 A ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 14 BRANCH 6 24 ATOM 24 C LIG 1 -0.680 -2.169 0.676 0.00 0.00 +0.193 C ATOM 25 O LIG 1 -0.208 -3.027 -0.066 0.00 0.00 -0.287 OA BRANCH 24 26 ATOM 26 C LIG 1 -1.848 -2.516 1.536 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -2.643 -3.606 1.150 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -3.737 -3.995 1.925 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -4.042 -3.303 3.094 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.250 -2.228 3.494 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -2.151 -1.839 2.724 0.00 0.00 +0.012 A ENDBRANCH 24 26 ENDBRANCH 6 24 BRANCH 4 32 ATOM 32 C LIG 1 2.877 1.251 1.532 0.00 0.00 +0.147 C BRANCH 32 33 ATOM 33 C LIG 1 3.754 1.614 0.365 0.00 0.00 +0.005 A ATOM 34 C LIG 1 4.963 0.948 0.152 0.00 0.00 +0.129 A ATOM 35 F LIG 1 5.364 0.001 1.012 0.00 0.00 -0.205 F ATOM 36 C LIG 1 5.766 1.233 -0.948 0.00 0.00 +0.051 A ATOM 37 C LIG 1 5.372 2.210 -1.872 0.00 0.00 +0.058 A ATOM 38 C LIG 1 4.175 2.908 -1.648 0.00 0.00 +0.013 A ATOM 39 C LIG 1 3.373 2.613 -0.542 0.00 0.00 +0.008 A BRANCH 37 40 ATOM 40 C LIG 1 6.233 2.532 -3.067 0.00 0.00 +0.418 C ATOM 41 F LIG 1 7.059 1.511 -3.427 0.00 0.00 -0.166 F ATOM 42 F LIG 1 5.505 2.833 -4.179 0.00 0.00 -0.166 F ATOM 43 F LIG 1 7.040 3.606 -2.846 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 9