REMARK Name = BDB036888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.037 -1.202 0.358 0.00 0.00 -0.182 NA ATOM 2 H LIG 1 1.358 -1.881 1.060 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 9 ATOM 3 O LIG 1 6.067 0.704 -0.466 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 4.856 0.521 -0.392 0.00 0.00 +0.219 C ATOM 5 N LIG 1 4.180 0.724 0.784 0.00 0.00 -0.255 N ATOM 6 H LIG 1 4.790 0.904 1.572 0.00 0.00 +0.158 HD ATOM 7 C LIG 1 3.022 0.063 1.115 0.00 0.00 +0.238 C ATOM 8 O LIG 1 2.808 -0.304 2.268 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 2.094 -0.251 -0.057 0.00 0.00 +0.162 C ATOM 10 C LIG 1 2.931 -0.887 -1.161 0.00 0.00 +0.039 C ATOM 11 C LIG 1 4.030 0.080 -1.579 0.00 0.00 +0.098 C ENDBRANCH 1 9 BRANCH 1 12 ATOM 12 S LIG 1 -0.399 -0.511 0.951 0.00 0.00 +0.034 S ATOM 13 O LIG 1 -0.888 -1.459 1.927 0.00 0.00 -0.158 OA ATOM 14 O LIG 1 -0.116 0.870 1.276 0.00 0.00 -0.158 OA BRANCH 12 15 ATOM 15 C LIG 1 -1.431 -0.595 -0.518 0.00 0.00 +0.220 C BRANCH 15 16 ATOM 16 C LIG 1 -2.793 -0.033 -0.202 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -3.807 -0.864 0.300 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -5.068 -0.343 0.598 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -5.323 1.012 0.398 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -6.878 1.653 0.762 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.326 1.851 -0.094 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.064 1.331 -0.392 0.00 0.00 +0.007 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 1 12 TORSDOF 4