REMARK Name = BDB057676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.438 1.626 0.661 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.792 1.556 0.704 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -1.596 1.306 0.004 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -1.652 0.794 -1.297 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.881 0.497 -1.891 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -4.062 0.702 -1.186 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -4.024 1.252 0.096 0.00 0.00 +0.053 A BRANCH 2 8 ATOM 8 C LIG 1 -2.797 2.126 2.107 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 9 C LIG 1 -1.880 0.095 3.350 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -3.035 1.073 3.194 0.00 0.00 +0.001 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 -5.240 0.411 -1.835 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 -6.187 -0.302 -1.135 0.00 0.00 +0.129 A ATOM 13 C LIG 1 -7.510 0.133 -1.241 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -8.545 -0.554 -0.586 0.00 0.00 -0.029 A ATOM 15 C LIG 1 -9.957 -0.055 -0.708 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -8.222 -1.696 0.165 0.00 0.00 +0.044 A ATOM 17 CL LIG 1 -9.434 -2.599 1.002 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 -6.900 -2.143 0.251 0.00 0.00 +0.024 A ATOM 19 C LIG 1 -5.881 -1.451 -0.406 0.00 0.00 +0.048 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 0.791 1.056 0.208 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 1.534 2.058 -0.673 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.819 1.475 -1.248 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 3.676 1.095 -0.174 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 4.877 0.530 -0.502 0.00 0.00 +0.121 A ATOM 25 C LIG 1 5.657 0.145 0.589 0.00 0.00 +0.046 A ATOM 26 C LIG 1 6.909 -0.448 0.402 0.00 0.00 +0.009 A ATOM 27 C LIG 1 7.412 -0.659 -0.890 0.00 0.00 -0.025 A ATOM 28 C LIG 1 6.616 -0.274 -1.982 0.00 0.00 +0.009 A ATOM 29 C LIG 1 5.362 0.318 -1.790 0.00 0.00 +0.046 A BRANCH 27 30 ATOM 30 C LIG 1 8.751 -1.318 -1.138 0.00 0.00 +0.172 C ATOM 31 C LIG 1 9.857 -0.890 -0.190 0.00 0.00 +0.238 C ATOM 32 O LIG 1 10.242 0.260 -0.017 0.00 0.00 -0.274 OA ATOM 33 N LIG 1 10.406 -1.953 0.463 0.00 0.00 -0.246 N ATOM 34 H LIG 1 11.162 -1.825 1.117 0.00 0.00 +0.158 HD ATOM 35 C LIG 1 9.943 -3.194 0.192 0.00 0.00 +0.279 C ATOM 36 O LIG 1 10.366 -4.227 0.682 0.00 0.00 -0.263 OA ATOM 37 S LIG 1 8.649 -3.130 -0.973 0.00 0.00 -0.050 S ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 11