REMARK Name = BDB052104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.766 -1.227 -0.018 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -2.101 -2.308 0.768 0.00 0.00 +0.121 C ATOM 3 S LIG 1 -3.611 -2.966 1.027 0.00 0.00 -0.027 S ATOM 4 S LIG 1 -0.657 -2.954 1.537 0.00 0.00 -0.061 S ATOM 5 C LIG 1 0.361 -1.730 0.878 0.00 0.00 +0.077 C ATOM 6 C LIG 1 1.668 -1.643 1.163 0.00 0.00 +0.029 C ATOM 7 C LIG 1 -0.439 -0.826 0.004 0.00 0.00 +0.258 C ATOM 8 O LIG 1 0.010 0.144 -0.589 0.00 0.00 -0.269 OA ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 2.572 -0.600 0.663 0.00 0.00 -0.005 A ATOM 10 C LIG 1 2.649 0.682 1.236 0.00 0.00 +0.050 A ATOM 11 CL LIG 1 1.682 1.125 2.602 0.00 0.00 -0.083 Cl ATOM 12 C LIG 1 3.522 1.641 0.716 0.00 0.00 +0.040 A ATOM 13 C LIG 1 4.322 1.321 -0.377 0.00 0.00 +0.042 A ATOM 14 CL LIG 1 5.400 2.499 -1.019 0.00 0.00 -0.083 Cl ATOM 15 C LIG 1 4.261 0.054 -0.955 0.00 0.00 +0.020 A ATOM 16 C LIG 1 3.389 -0.905 -0.435 0.00 0.00 +0.011 A ENDBRANCH 6 9 BRANCH 1 17 ATOM 17 C LIG 1 -2.716 -0.443 -0.816 0.00 0.00 +0.126 C BRANCH 17 18 ATOM 18 C LIG 1 -3.208 0.787 -0.056 0.00 0.00 +0.140 C BRANCH 18 20 ATOM 19 O LIG 1 -4.611 1.216 -1.981 0.00 0.00 -0.251 OA ATOM 20 C LIG 1 -4.174 1.574 -0.900 0.00 0.00 +0.306 C BRANCH 20 21 ATOM 21 O LIG 1 -4.537 2.742 -0.323 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 -4.114 2.916 0.539 0.00 0.00 +0.295 HD ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 5