REMARK Name = BDB059821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.724 -2.830 -2.119 0.00 0.00 -0.150 OA ATOM 2 S LIG 1 -2.052 -2.179 -1.009 0.00 0.00 +0.077 S ATOM 3 O LIG 1 -1.617 -2.934 0.146 0.00 0.00 -0.150 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -3.096 -0.828 -0.531 0.00 0.00 +0.152 A ATOM 5 C LIG 1 -3.973 -0.949 0.547 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -4.748 0.153 0.930 0.00 0.00 +0.085 A ATOM 7 CL LIG 1 -5.836 0.031 2.266 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 -4.667 1.361 0.238 0.00 0.00 +0.039 A ATOM 9 C LIG 1 -3.808 1.462 -0.852 0.00 0.00 +0.021 A ATOM 10 BR LIG 1 -3.695 3.090 -1.807 0.00 0.00 -0.050 Br ATOM 11 C LIG 1 -3.028 0.377 -1.246 0.00 0.00 +0.048 A BRANCH 5 12 ATOM 12 O LIG 1 -4.111 -2.139 1.205 0.00 0.00 -0.503 OA ATOM 13 H LIG 1 -4.706 -2.007 1.966 0.00 0.00 +0.292 HD ENDBRANCH 5 12 ENDBRANCH 2 4 BRANCH 2 14 ATOM 14 N LIG 1 -0.695 -1.470 -1.691 0.00 0.00 -0.198 N ATOM 15 H LIG 1 -0.475 -1.808 -2.621 0.00 0.00 +0.175 HD BRANCH 14 16 ATOM 16 C LIG 1 0.196 -0.691 -0.986 0.00 0.00 +0.156 A ATOM 17 N LIG 1 -0.086 -0.131 0.228 0.00 0.00 -0.220 NA ATOM 18 C LIG 1 0.989 0.541 0.570 0.00 0.00 +0.201 A ATOM 19 N LIG 1 1.949 0.459 -0.395 0.00 0.00 -0.335 N ATOM 20 C LIG 1 1.449 -0.309 -1.409 0.00 0.00 +0.132 A BRANCH 19 21 ATOM 21 C LIG 1 3.254 1.095 -0.354 0.00 0.00 +0.126 C BRANCH 21 22 ATOM 22 C LIG 1 4.269 0.224 0.319 0.00 0.00 +0.009 C ATOM 23 C LIG 1 4.468 0.277 1.813 0.00 0.00 +0.005 C ATOM 24 C LIG 1 5.523 0.831 0.896 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 6