REMARK Name = BDB033505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.817 1.970 -1.135 0.00 0.00 -0.214 N ATOM 2 H LIG 1 -1.262 2.624 -1.782 0.00 0.00 +0.174 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.317 0.638 -1.289 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -1.574 -0.156 -0.165 0.00 0.00 +0.071 A ATOM 5 C LIG 1 -2.001 -1.482 -0.264 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -2.154 -1.966 1.066 0.00 0.00 +0.066 A ATOM 7 C LIG 1 -1.838 -0.944 1.930 0.00 0.00 +0.103 A ATOM 8 CL LIG 1 -2.647 -3.533 1.499 0.00 0.00 -0.081 Cl ATOM 9 C LIG 1 -2.178 -2.037 -1.549 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -1.926 -1.253 -2.682 0.00 0.00 +0.003 A ATOM 11 N LIG 1 -1.502 0.148 1.177 0.00 0.00 -0.358 N ATOM 12 H LIG 1 -1.237 1.055 1.537 0.00 0.00 +0.165 HD ATOM 13 C LIG 1 -1.500 0.067 -2.552 0.00 0.00 +0.026 A ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 S LIG 1 0.866 2.149 -1.359 0.00 0.00 +0.080 S ATOM 15 O LIG 1 1.174 3.531 -1.061 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 1.219 1.574 -2.639 0.00 0.00 -0.149 OA BRANCH 14 20 ATOM 17 C LIG 1 3.034 0.153 3.335 0.00 0.00 +0.073 C ATOM 18 C LIG 1 2.628 0.345 1.916 0.00 0.00 +0.077 A ATOM 19 S LIG 1 1.705 1.723 1.462 0.00 0.00 -0.052 S ATOM 20 C LIG 1 1.709 1.179 -0.160 0.00 0.00 +0.165 A ATOM 21 C LIG 1 2.401 -0.009 -0.248 0.00 0.00 +0.147 A ATOM 22 N LIG 1 2.924 -0.486 0.939 0.00 0.00 -0.251 NA ENDBRANCH 14 20 ENDBRANCH 1 14 TORSDOF 3