REMARK Name = BDB056452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.126 0.265 2.164 0.00 0.00 +0.192 A ATOM 2 N LIG 1 -2.013 0.414 1.427 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -0.867 -0.145 1.861 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.836 -0.837 3.045 0.00 0.00 +0.084 A ATOM 5 C LIG 1 -2.028 -0.926 3.721 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 -2.120 -1.764 5.217 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 -3.185 -0.397 3.316 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 0.214 0.071 1.017 0.00 0.00 -0.279 N ATOM 9 H LIG 1 -0.064 0.680 0.256 0.00 0.00 +0.155 HD BRANCH 8 10 ATOM 10 C LIG 1 1.466 -0.421 0.907 0.00 0.00 +0.164 A ATOM 11 S LIG 1 2.184 -1.660 1.863 0.00 0.00 -0.060 S ATOM 12 C LIG 1 3.633 -1.545 0.964 0.00 0.00 +0.076 A ATOM 13 C LIG 1 3.498 -0.594 -0.024 0.00 0.00 +0.080 A ATOM 14 N LIG 1 2.261 0.035 -0.038 0.00 0.00 -0.225 NA BRANCH 13 15 ATOM 15 C LIG 1 4.537 -0.229 -0.985 0.00 0.00 +0.001 A ATOM 16 C LIG 1 4.430 0.985 -1.683 0.00 0.00 +0.011 A ATOM 17 C LIG 1 5.403 1.370 -2.611 0.00 0.00 +0.020 A ATOM 18 C LIG 1 6.493 0.540 -2.852 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 7.692 1.008 -3.992 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 6.616 -0.671 -2.175 0.00 0.00 +0.020 A ATOM 21 C LIG 1 5.641 -1.055 -1.246 0.00 0.00 +0.011 A ENDBRANCH 13 15 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 S LIG 1 -4.630 1.009 1.598 0.00 0.00 -0.071 S BRANCH 22 23 ATOM 23 C LIG 1 -4.355 0.988 -0.218 0.00 0.00 +0.162 C BRANCH 23 25 ATOM 24 C LIG 1 -4.109 -0.497 -2.263 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -4.480 -0.434 -0.785 0.00 0.00 +0.022 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -5.352 1.954 -0.833 0.00 0.00 +0.318 C ATOM 27 O LIG 1 -5.115 3.107 -1.163 0.00 0.00 -0.250 OA BRANCH 26 28 ATOM 28 O LIG 1 -6.600 1.463 -0.974 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 -7.118 2.220 -1.318 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 8