REMARK Name = BDB033444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.641 -1.434 0.187 0.00 0.00 +0.072 A ATOM 2 C LIG 1 0.747 -0.183 0.800 0.00 0.00 +0.071 A ATOM 3 C LIG 1 1.919 0.581 0.772 0.00 0.00 +0.022 A ATOM 4 C LIG 1 1.639 1.773 1.513 0.00 0.00 +0.077 A ATOM 5 C LIG 1 0.338 1.704 1.962 0.00 0.00 +0.102 A ATOM 6 C LIG 1 3.052 0.076 0.077 0.00 0.00 -0.040 A ATOM 7 C LIG 1 4.359 0.818 -0.020 0.00 0.00 +0.044 C ATOM 8 C LIG 1 2.932 -1.178 -0.558 0.00 0.00 +0.006 A ATOM 9 N LIG 1 -0.186 0.518 1.530 0.00 0.00 -0.358 N ATOM 10 H LIG 1 -1.139 0.196 1.672 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 1.750 -1.915 -0.508 0.00 0.00 +0.027 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 -0.579 -2.178 0.208 0.00 0.00 -0.213 N ATOM 13 H LIG 1 -0.437 -3.187 0.254 0.00 0.00 +0.174 HD BRANCH 12 14 ATOM 14 S LIG 1 -1.661 -1.885 -1.071 0.00 0.00 +0.090 S ATOM 15 O LIG 1 -2.606 -2.983 -1.063 0.00 0.00 -0.148 OA ATOM 16 O LIG 1 -0.926 -1.538 -2.269 0.00 0.00 -0.148 OA BRANCH 14 19 ATOM 17 C LIG 1 -3.526 -0.075 -3.145 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -3.409 0.178 -1.681 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -2.660 -0.485 -0.721 0.00 0.00 +0.207 A ATOM 20 N LIG 1 -2.795 0.006 0.588 0.00 0.00 -0.228 NA ATOM 21 C LIG 1 -3.638 1.016 0.579 0.00 0.00 +0.158 A ATOM 22 S LIG 1 -4.284 1.457 -0.944 0.00 0.00 -0.079 S ENDBRANCH 14 19 ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 4 23 ATOM 23 C LIG 1 2.518 2.873 1.768 0.00 0.00 +0.101 C ATOM 24 N LIG 1 3.229 3.766 1.975 0.00 0.00 -0.191 NA ENDBRANCH 4 23 TORSDOF 4