REMARK Name = BDB065341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.714 0.615 -1.921 0.00 0.00 -0.182 NA ATOM 2 H LIG 1 0.536 0.310 -2.882 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 S LIG 1 2.127 1.459 -1.667 0.00 0.00 +0.059 S ATOM 4 O LIG 1 2.948 1.277 -2.842 0.00 0.00 -0.153 OA ATOM 5 O LIG 1 1.770 2.771 -1.173 0.00 0.00 -0.153 OA BRANCH 3 6 ATOM 6 C LIG 1 2.869 0.535 -0.347 0.00 0.00 +0.105 A ATOM 7 C LIG 1 3.032 1.119 0.912 0.00 0.00 +0.028 A ATOM 8 C LIG 1 3.616 0.378 1.939 0.00 0.00 +0.002 A ATOM 9 C LIG 1 4.035 -0.934 1.705 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.875 -1.509 0.443 0.00 0.00 +0.002 A ATOM 11 C LIG 1 3.293 -0.775 -0.590 0.00 0.00 +0.028 A ENDBRANCH 3 6 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C LIG 1 -0.450 0.904 -1.083 0.00 0.00 +0.185 C BRANCH 12 14 ATOM 13 O LIG 1 -1.611 -0.575 -2.593 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 -1.574 -0.032 -1.490 0.00 0.00 +0.181 C BRANCH 14 15 ATOM 15 C LIG 1 -2.666 -0.254 -0.514 0.00 0.00 +0.054 A ATOM 16 C LIG 1 -3.241 -1.520 -0.404 0.00 0.00 +0.134 A ATOM 17 F LIG 1 -2.796 -2.550 -1.136 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.273 -1.754 0.503 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -4.739 -0.715 1.308 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -4.171 0.555 1.204 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -3.135 0.791 0.295 0.00 0.00 +0.014 A ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 5