REMARK Name = BDB059818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.024 2.306 -2.174 0.00 0.00 -0.150 OA ATOM 2 S LIG 1 -2.088 0.894 -2.497 0.00 0.00 +0.077 S ATOM 3 O LIG 1 -2.689 0.444 -3.736 0.00 0.00 -0.150 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.935 0.065 -1.183 0.00 0.00 +0.152 A ATOM 5 C LIG 1 -3.364 0.742 -0.036 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -4.043 0.021 0.957 0.00 0.00 +0.085 A ATOM 7 CL LIG 1 -4.596 0.785 2.406 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 -4.292 -1.346 0.806 0.00 0.00 +0.039 A ATOM 9 C LIG 1 -3.867 -2.000 -0.347 0.00 0.00 +0.021 A ATOM 10 BR LIG 1 -4.206 -3.847 -0.557 0.00 0.00 -0.050 Br ATOM 11 C LIG 1 -3.194 -1.304 -1.347 0.00 0.00 +0.048 A BRANCH 5 12 ATOM 12 O LIG 1 -3.162 2.080 0.177 0.00 0.00 -0.503 OA ATOM 13 H LIG 1 -2.582 2.464 -0.517 0.00 0.00 +0.292 HD ENDBRANCH 5 12 ENDBRANCH 2 4 BRANCH 2 14 ATOM 14 N LIG 1 -0.553 0.244 -2.463 0.00 0.00 -0.198 N ATOM 15 H LIG 1 -0.275 -0.255 -3.303 0.00 0.00 +0.175 HD BRANCH 14 16 ATOM 16 C LIG 1 0.290 0.327 -1.377 0.00 0.00 +0.156 A ATOM 17 N LIG 1 -0.076 0.893 -0.189 0.00 0.00 -0.220 NA ATOM 18 C LIG 1 0.973 0.784 0.598 0.00 0.00 +0.201 A ATOM 19 N LIG 1 1.996 0.156 -0.045 0.00 0.00 -0.332 N ATOM 20 C LIG 1 1.577 -0.153 -1.306 0.00 0.00 +0.132 A BRANCH 19 21 ATOM 21 C LIG 1 3.331 -0.161 0.483 0.00 0.00 +0.088 C ATOM 22 C LIG 1 3.329 -0.865 1.861 0.00 0.00 +0.025 C ATOM 23 C LIG 1 4.556 0.004 2.216 0.00 0.00 +0.004 C ATOM 24 C LIG 1 4.051 1.024 1.171 0.00 0.00 +0.025 C ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 5