REMARK Name = BDB033452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.735 1.230 -0.762 0.00 0.00 +0.072 A ATOM 2 C LIG 1 1.255 0.466 0.289 0.00 0.00 +0.070 A ATOM 3 C LIG 1 2.342 -0.395 0.126 0.00 0.00 +0.019 A ATOM 4 C LIG 1 2.581 -1.006 1.391 0.00 0.00 +0.077 A ATOM 5 C LIG 1 1.659 -0.503 2.284 0.00 0.00 +0.102 A ATOM 6 C LIG 1 2.938 -0.491 -1.150 0.00 0.00 +0.011 A ATOM 7 C LIG 1 2.426 0.267 -2.210 0.00 0.00 +0.003 A ATOM 8 N LIG 1 0.872 0.392 1.611 0.00 0.00 -0.358 N ATOM 9 H LIG 1 0.117 0.935 2.010 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 1.334 1.113 -2.019 0.00 0.00 +0.026 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -0.430 2.038 -0.559 0.00 0.00 -0.213 N ATOM 12 H LIG 1 -0.365 2.923 -1.066 0.00 0.00 +0.174 HD BRANCH 11 13 ATOM 13 S LIG 1 -1.897 1.322 -1.079 0.00 0.00 +0.090 S ATOM 14 O LIG 1 -2.962 2.164 -0.571 0.00 0.00 -0.148 OA ATOM 15 O LIG 1 -1.791 1.036 -2.493 0.00 0.00 -0.148 OA BRANCH 13 18 ATOM 16 C LIG 1 -3.278 0.594 1.910 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.670 -0.398 0.981 0.00 0.00 +0.033 A ATOM 18 C LIG 1 -2.099 -0.228 -0.274 0.00 0.00 +0.207 A ATOM 19 N LIG 1 -1.596 -1.396 -0.855 0.00 0.00 -0.228 NA ATOM 20 C LIG 1 -1.821 -2.416 -0.061 0.00 0.00 +0.158 A ATOM 21 S LIG 1 -2.606 -2.061 1.416 0.00 0.00 -0.079 S ENDBRANCH 13 18 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 4 22 ATOM 22 C LIG 1 3.588 -1.970 1.706 0.00 0.00 +0.101 C ATOM 23 N LIG 1 4.404 -2.754 1.964 0.00 0.00 -0.191 NA ENDBRANCH 4 22 TORSDOF 4