REMARK Name = BDB033442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.625 0.883 -2.444 0.00 0.00 -0.214 N ATOM 2 H LIG 1 -1.017 1.353 -3.263 0.00 0.00 +0.174 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.404 1.109 -1.266 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -1.638 0.069 -0.358 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -2.329 0.260 0.841 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -2.368 -1.001 1.503 0.00 0.00 +0.077 A ATOM 7 C LIG 1 -1.724 -1.919 0.701 0.00 0.00 +0.102 A ATOM 8 C LIG 1 -2.811 1.552 1.142 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -2.587 2.599 0.240 0.00 0.00 +0.003 A ATOM 10 N LIG 1 -1.303 -1.266 -0.426 0.00 0.00 -0.358 N ATOM 11 H LIG 1 -0.813 -1.688 -1.205 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 -1.890 2.381 -0.946 0.00 0.00 +0.026 A BRANCH 6 13 ATOM 13 C LIG 1 -2.962 -1.291 2.770 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -3.448 -1.525 3.799 0.00 0.00 -0.191 NA ENDBRANCH 6 13 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 S LIG 1 1.007 1.375 -2.347 0.00 0.00 +0.080 S ATOM 16 O LIG 1 1.043 2.751 -1.900 0.00 0.00 -0.149 OA ATOM 17 O LIG 1 1.631 0.986 -3.593 0.00 0.00 -0.149 OA BRANCH 15 20 ATOM 18 C LIG 1 2.792 -1.335 0.195 0.00 0.00 +0.258 A ATOM 19 S LIG 1 2.121 -1.200 -1.375 0.00 0.00 -0.009 S ATOM 20 C LIG 1 1.802 0.455 -1.082 0.00 0.00 +0.168 A ATOM 21 C LIG 1 2.233 0.791 0.183 0.00 0.00 +0.151 A ATOM 22 N LIG 1 2.795 -0.237 0.916 0.00 0.00 -0.212 NA BRANCH 18 24 ATOM 23 C LIG 1 3.799 -2.477 1.945 0.00 0.00 +0.279 C ATOM 24 O LIG 1 3.260 -2.505 0.629 0.00 0.00 -0.475 OA ENDBRANCH 18 24 ENDBRANCH 15 20 ENDBRANCH 1 15 TORSDOF 5