REMARK Name = BDB059814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 3.280 1.098 2.159 0.00 0.00 +0.077 S ATOM 2 O LIG 1 4.571 0.819 2.749 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 2.829 2.461 1.952 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 3.252 0.297 0.577 0.00 0.00 +0.152 A ATOM 5 C LIG 1 2.748 0.933 -0.563 0.00 0.00 +0.162 A ATOM 6 C LIG 1 2.717 0.224 -1.772 0.00 0.00 +0.085 A ATOM 7 CL LIG 1 2.068 0.929 -3.211 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 3.204 -1.083 -1.847 0.00 0.00 +0.039 A ATOM 9 C LIG 1 3.725 -1.690 -0.708 0.00 0.00 +0.021 A ATOM 10 BR LIG 1 4.388 -3.457 -0.807 0.00 0.00 -0.050 Br ATOM 11 C LIG 1 3.755 -1.010 0.506 0.00 0.00 +0.048 A BRANCH 5 12 ATOM 12 O LIG 1 2.263 2.215 -0.565 0.00 0.00 -0.503 OA ATOM 13 H LIG 1 2.430 2.663 0.294 0.00 0.00 +0.292 HD ENDBRANCH 5 12 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 N LIG 1 2.140 0.259 3.035 0.00 0.00 -0.198 N ATOM 15 H LIG 1 2.509 -0.406 3.710 0.00 0.00 +0.175 HD BRANCH 14 18 ATOM 16 N LIG 1 -1.127 0.056 1.697 0.00 0.00 -0.335 N ATOM 17 C LIG 1 0.047 0.751 1.759 0.00 0.00 +0.132 A ATOM 18 C LIG 1 0.838 0.045 2.632 0.00 0.00 +0.156 A ATOM 19 N LIG 1 0.155 -1.031 3.131 0.00 0.00 -0.220 NA ATOM 20 C LIG 1 -1.025 -1.002 2.551 0.00 0.00 +0.201 A BRANCH 16 21 ATOM 21 C LIG 1 -2.271 0.386 0.869 0.00 0.00 +0.123 C BRANCH 21 22 ATOM 22 C LIG 1 -2.110 -0.149 -0.555 0.00 0.00 +0.024 C BRANCH 22 24 ATOM 23 C LIG 1 -4.601 -0.229 -1.091 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -3.230 0.305 -1.508 0.00 0.00 -0.016 C ATOM 25 C LIG 1 -2.911 -0.145 -2.935 0.00 0.00 +0.007 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 16 21 ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 7