REMARK Name = BDB059539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.706 -0.122 -0.550 0.00 0.00 +0.226 A ATOM 2 N LIG 1 1.735 -0.729 -1.165 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 2.823 -0.965 -0.422 0.00 0.00 +0.193 A ATOM 4 N LIG 1 2.950 -0.641 0.868 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 1.895 -0.020 1.414 0.00 0.00 +0.137 A ATOM 6 CL LIG 1 2.103 0.401 3.064 0.00 0.00 -0.062 Cl ATOM 7 C LIG 1 0.734 0.283 0.760 0.00 0.00 +0.107 A ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -0.381 0.145 -1.359 0.00 0.00 -0.438 OA BRANCH 8 13 ATOM 9 C LIG 1 -5.076 1.165 -0.172 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -3.913 0.220 -0.318 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -2.646 0.666 -0.757 0.00 0.00 -0.005 A ATOM 12 C LIG 1 -2.427 2.106 -1.141 0.00 0.00 +0.048 C ATOM 13 C LIG 1 -1.606 -0.274 -0.881 0.00 0.00 +0.133 A ATOM 14 C LIG 1 -1.814 -1.627 -0.590 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -3.056 -2.053 -0.135 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.096 -1.135 0.005 0.00 0.00 +0.004 A ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 17 ATOM 17 S LIG 1 4.163 -1.809 -1.222 0.00 0.00 -0.075 S BRANCH 17 18 ATOM 18 C LIG 1 5.543 -1.307 -0.149 0.00 0.00 +0.197 C BRANCH 18 19 ATOM 19 C LIG 1 5.748 0.186 -0.067 0.00 0.00 +0.315 C ATOM 20 O LIG 1 6.197 0.783 0.901 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O LIG 1 5.493 0.867 -1.201 0.00 0.00 -0.480 OA ATOM 22 H LIG 1 5.717 1.795 -0.980 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 6