REMARK Name = BDB059836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.455 -2.649 0.232 0.00 0.00 -0.198 N ATOM 2 H LIG 1 1.503 -3.500 -0.322 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -1.632 -1.359 -0.638 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -1.286 -0.387 0.271 0.00 0.00 -0.320 N ATOM 5 C LIG 1 -0.045 -0.723 0.763 0.00 0.00 +0.133 A ATOM 6 C LIG 1 0.316 -1.882 0.128 0.00 0.00 +0.157 A ATOM 7 N LIG 1 -0.669 -2.271 -0.734 0.00 0.00 -0.205 NA BRANCH 4 8 ATOM 8 C LIG 1 -2.014 0.793 0.692 0.00 0.00 +0.089 C ATOM 9 C LIG 1 -2.221 1.853 -0.392 0.00 0.00 +0.025 C ATOM 10 C LIG 1 -3.387 2.669 0.144 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -4.313 1.623 0.747 0.00 0.00 +0.002 C ATOM 12 C LIG 1 -3.392 0.549 1.327 0.00 0.00 +0.025 C ENDBRANCH 4 8 BRANCH 3 14 ATOM 13 O LIG 1 -3.792 -0.723 -1.467 0.00 0.00 -0.242 OA ATOM 14 C LIG 1 -2.836 -1.482 -1.436 0.00 0.00 +0.373 C BRANCH 14 15 ATOM 15 O LIG 1 -2.771 -2.610 -2.194 0.00 0.00 -0.475 OA ATOM 16 H LIG 1 -1.915 -3.056 -1.996 0.00 0.00 +0.296 HD ENDBRANCH 14 15 ENDBRANCH 3 14 ENDBRANCH 1 6 BRANCH 1 17 ATOM 17 S LIG 1 2.851 -2.235 1.034 0.00 0.00 +0.077 S ATOM 18 O LIG 1 2.531 -1.800 2.380 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 3.808 -3.294 0.797 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 C LIG 1 3.422 -0.814 0.146 0.00 0.00 +0.152 A ATOM 21 C LIG 1 3.428 0.462 0.720 0.00 0.00 +0.162 A ATOM 22 C LIG 1 3.874 1.546 -0.050 0.00 0.00 +0.085 A ATOM 23 CL LIG 1 3.882 3.154 0.584 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 4.324 1.357 -1.359 0.00 0.00 +0.039 A ATOM 25 C LIG 1 4.331 0.077 -1.906 0.00 0.00 +0.021 A ATOM 26 BR LIG 1 4.943 -0.184 -3.674 0.00 0.00 -0.050 Br ATOM 27 C LIG 1 3.885 -1.013 -1.163 0.00 0.00 +0.048 A BRANCH 21 28 ATOM 28 O LIG 1 3.009 0.720 1.999 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 2.844 -0.110 2.500 0.00 0.00 +0.292 HD ENDBRANCH 21 28 ENDBRANCH 17 20 ENDBRANCH 1 17 TORSDOF 7