REMARK Name = BDB059835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.228 1.256 0.256 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -1.194 -0.101 -0.016 0.00 0.00 -0.320 N ATOM 3 C LIG 1 0.048 -0.555 0.335 0.00 0.00 +0.133 A ATOM 4 C LIG 1 0.740 0.536 0.789 0.00 0.00 +0.157 A ATOM 5 N LIG 1 -0.050 1.647 0.725 0.00 0.00 -0.205 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -2.283 -0.895 -0.549 0.00 0.00 +0.089 C ATOM 7 C LIG 1 -3.255 -1.393 0.527 0.00 0.00 +0.025 C ATOM 8 C LIG 1 -3.898 -2.660 -0.044 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -3.236 -2.905 -1.396 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -1.903 -2.179 -1.298 0.00 0.00 +0.025 C ENDBRANCH 2 6 BRANCH 1 11 ATOM 11 C LIG 1 -2.362 2.152 0.083 0.00 0.00 +0.375 C ATOM 12 O LIG 1 -3.475 1.831 -0.318 0.00 0.00 -0.242 OA BRANCH 11 13 ATOM 13 O LIG 1 -2.015 3.424 0.440 0.00 0.00 -0.459 OA BRANCH 13 15 ATOM 14 C LIG 1 -3.881 4.450 1.589 0.00 0.00 +0.048 C ATOM 15 C LIG 1 -3.041 4.417 0.326 0.00 0.00 +0.229 C ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 2.031 0.674 1.259 0.00 0.00 -0.198 N ATOM 17 H LIG 1 2.187 1.561 1.733 0.00 0.00 +0.175 HD BRANCH 16 18 ATOM 18 S LIG 1 2.975 -0.564 1.865 0.00 0.00 +0.077 S ATOM 19 O LIG 1 2.284 -1.834 1.894 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 3.563 -0.030 3.080 0.00 0.00 -0.150 OA BRANCH 18 21 ATOM 21 C LIG 1 4.285 -0.670 0.669 0.00 0.00 +0.152 A ATOM 22 C LIG 1 4.058 -1.151 -0.621 0.00 0.00 +0.162 A ATOM 23 C LIG 1 5.129 -1.232 -1.521 0.00 0.00 +0.085 A ATOM 24 CL LIG 1 4.872 -1.820 -3.125 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 6.413 -0.843 -1.145 0.00 0.00 +0.039 A ATOM 26 C LIG 1 6.629 -0.369 0.146 0.00 0.00 +0.021 A ATOM 27 BR LIG 1 8.367 0.158 0.669 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 5.577 -0.282 1.056 0.00 0.00 +0.048 A BRANCH 22 29 ATOM 29 O LIG 1 2.809 -1.535 -1.017 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 2.866 -1.861 -1.936 0.00 0.00 +0.292 HD ENDBRANCH 22 29 ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 4 16 TORSDOF 8