REMARK Name = BDB031412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.398 0.529 1.619 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.196 0.972 2.203 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.001 0.687 1.564 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.350 1.099 1.943 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.201 0.643 0.962 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.526 -0.159 -0.064 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.625 1.740 2.939 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.926 -0.024 0.370 0.00 0.00 +0.019 A ATOM 9 C LIG 1 2.102 -0.438 -0.240 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.327 -0.165 0.388 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.828 0.364 -1.468 0.00 0.00 +0.042 A ATOM 12 C LIG 1 -0.288 1.576 -1.926 0.00 0.00 +0.133 A ATOM 13 F LIG 1 0.529 2.295 -1.142 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -0.589 2.093 -3.184 0.00 0.00 +0.058 A ATOM 15 C LIG 1 -1.461 1.402 -4.014 0.00 0.00 +0.044 A ATOM 16 CL LIG 1 -1.855 2.038 -5.562 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -2.030 0.205 -3.592 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.723 -0.304 -2.326 0.00 0.00 +0.013 A ENDBRANCH 6 11 BRANCH 1 20 ATOM 19 C LIG 1 5.080 2.331 2.101 0.00 0.00 +0.046 C ATOM 20 C LIG 1 4.726 0.854 2.305 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.907 -0.021 1.867 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 4.582 0.637 3.715 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 4.095 -0.197 3.832 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.036 -1.484 0.151 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.245 -2.576 -0.298 0.00 0.00 +0.172 C BRANCH 25 26 ATOM 26 C LIG 1 -1.088 -3.835 -0.268 0.00 0.00 +0.017 C ATOM 27 C LIG 1 -0.618 -5.000 -1.122 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -1.844 -4.230 -1.524 0.00 0.00 +0.012 C BRANCH 26 29 ATOM 29 C LIG 1 -1.717 -4.111 1.083 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 O LIG 1 -2.340 -5.391 1.114 0.00 0.00 -0.394 OA ATOM 31 H LIG 1 -2.769 -5.469 1.982 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -2.644 0.818 1.023 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -3.136 1.998 0.212 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -3.944 1.733 -0.849 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -4.349 2.786 -1.601 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -3.991 4.100 -1.346 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -4.535 5.375 -2.356 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -3.176 4.359 -0.252 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -2.744 3.297 0.540 0.00 0.00 +0.026 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10