REMARK Name = BDB031674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.241 0.686 1.549 0.00 0.00 -0.199 N ATOM 2 H LIG 1 -0.603 1.147 2.382 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.079 -0.274 0.946 0.00 0.00 +0.152 A ATOM 4 C LIG 1 -2.468 -0.249 1.051 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -3.135 -1.244 0.352 0.00 0.00 +0.145 A ATOM 6 N LIG 1 -4.480 -1.081 0.550 0.00 0.00 -0.344 N ATOM 7 H LIG 1 -5.186 -1.676 0.141 0.00 0.00 +0.167 HD ATOM 8 C LIG 1 -4.695 -0.002 1.370 0.00 0.00 +0.105 A ATOM 9 N LIG 1 -2.584 -2.208 -0.398 0.00 0.00 -0.218 NA ATOM 10 C LIG 1 -1.244 -2.112 -0.426 0.00 0.00 +0.225 A ATOM 11 C LIG 1 -3.465 0.530 1.692 0.00 0.00 +0.071 A ATOM 12 CL LIG 1 -3.184 1.878 2.688 0.00 0.00 -0.081 Cl ATOM 13 N LIG 1 -0.465 -1.203 0.192 0.00 0.00 -0.219 NA ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 S LIG 1 0.432 1.817 0.507 0.00 0.00 +0.074 S ATOM 15 O LIG 1 -0.469 2.061 -0.599 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 0.886 2.909 1.344 0.00 0.00 -0.150 OA BRANCH 14 19 ATOM 17 C LIG 1 3.023 -0.209 -1.858 0.00 0.00 +0.054 A ATOM 18 C LIG 1 1.873 0.424 -1.379 0.00 0.00 +0.047 A ATOM 19 C LIG 1 1.883 0.994 -0.102 0.00 0.00 +0.110 A ATOM 20 C LIG 1 3.039 0.967 0.685 0.00 0.00 +0.029 A ATOM 21 C LIG 1 4.187 0.342 0.199 0.00 0.00 +0.003 A ATOM 22 C LIG 1 4.178 -0.248 -1.067 0.00 0.00 +0.019 A BRANCH 17 24 ATOM 23 N LIG 1 3.013 -1.329 -4.198 0.00 0.00 -0.191 NA ATOM 24 C LIG 1 3.018 -0.824 -3.153 0.00 0.00 +0.099 C ENDBRANCH 17 24 ENDBRANCH 14 19 ENDBRANCH 1 14 TORSDOF 4