REMARK Name = BDB059565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.346 0.819 3.054 0.00 0.00 -0.150 OA ATOM 2 S LIG 1 0.956 0.970 1.664 0.00 0.00 +0.076 S ATOM 3 O LIG 1 1.275 2.190 0.960 0.00 0.00 -0.150 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 1.578 -0.444 0.792 0.00 0.00 +0.151 A ATOM 5 C LIG 1 1.613 -0.488 -0.603 0.00 0.00 +0.143 A ATOM 6 C LIG 1 2.132 -1.611 -1.254 0.00 0.00 +0.048 A ATOM 7 C LIG 1 2.622 -2.686 -0.509 0.00 0.00 +0.019 A ATOM 8 C LIG 1 2.594 -2.635 0.882 0.00 0.00 +0.020 A ATOM 9 BR LIG 1 3.260 -4.091 1.886 0.00 0.00 -0.050 Br ATOM 10 C LIG 1 2.079 -1.520 1.540 0.00 0.00 +0.047 A BRANCH 5 11 ATOM 11 O LIG 1 1.128 0.541 -1.351 0.00 0.00 -0.505 OA ATOM 12 H LIG 1 1.284 0.375 -2.296 0.00 0.00 +0.292 HD ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 2 13 ATOM 13 N LIG 1 -0.724 0.710 1.678 0.00 0.00 -0.213 N ATOM 14 H LIG 1 -1.113 1.056 2.557 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 C LIG 1 -1.462 1.024 0.494 0.00 0.00 +0.091 A ATOM 16 C LIG 1 -2.042 -0.029 -0.224 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -2.789 0.211 -1.370 0.00 0.00 +0.049 A ATOM 18 C LIG 1 -2.972 1.526 -1.799 0.00 0.00 +0.024 A ATOM 19 C LIG 1 -2.409 2.580 -1.074 0.00 0.00 +0.043 A ATOM 20 CL LIG 1 -2.652 4.199 -1.607 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -1.660 2.337 0.079 0.00 0.00 +0.048 A BRANCH 16 22 ATOM 22 O LIG 1 -1.894 -1.322 0.194 0.00 0.00 -0.505 OA ATOM 23 H LIG 1 -1.388 -1.272 1.027 0.00 0.00 +0.292 HD ENDBRANCH 16 22 ENDBRANCH 13 15 ENDBRANCH 2 13 TORSDOF 5