REMARK Name = BDB013626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.967 -2.879 -1.391 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.540 -3.147 -2.696 0.00 0.00 +0.045 A ATOM 3 CL LIG 1 1.642 -3.547 -3.965 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 -0.818 -3.086 -3.021 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -1.768 -2.754 -2.052 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -1.375 -2.492 -0.734 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.007 -2.558 -0.421 0.00 0.00 +0.010 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.419 -2.866 -0.967 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 2.882 -1.474 -0.716 0.00 0.00 -0.175 NA ATOM 10 C LIG 1 3.670 -0.936 -1.846 0.00 0.00 +0.132 C BRANCH 9 11 ATOM 11 S LIG 1 3.557 -1.240 0.829 0.00 0.00 +0.061 S ATOM 12 O LIG 1 4.923 -1.716 0.772 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 2.624 -1.755 1.810 0.00 0.00 -0.153 OA BRANCH 11 18 ATOM 14 C LIG 1 3.529 4.795 1.435 0.00 0.00 +0.044 C ATOM 15 C LIG 1 3.551 3.305 1.255 0.00 0.00 -0.050 A ATOM 16 C LIG 1 2.353 2.607 1.054 0.00 0.00 +0.005 A ATOM 17 C LIG 1 2.359 1.219 0.921 0.00 0.00 +0.029 A ATOM 18 C LIG 1 3.569 0.525 0.999 0.00 0.00 +0.105 A ATOM 19 C LIG 1 4.770 1.203 1.214 0.00 0.00 +0.029 A ATOM 20 C LIG 1 4.756 2.593 1.345 0.00 0.00 +0.005 A ENDBRANCH 11 18 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 6 21 ATOM 21 C LIG 1 -2.372 -2.076 0.349 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 -2.676 -0.582 0.251 0.00 0.00 -0.037 A ATOM 23 C LIG 1 -1.818 0.322 0.915 0.00 0.00 +0.036 A ATOM 24 C LIG 1 -2.044 1.701 0.804 0.00 0.00 +0.113 A ATOM 25 N LIG 1 -1.359 2.762 1.331 0.00 0.00 -0.129 NA ATOM 26 N LIG 1 -1.961 3.876 0.938 0.00 0.00 -0.065 NA ATOM 27 N LIG 1 -3.018 3.519 0.183 0.00 0.00 -0.247 N ATOM 28 C LIG 1 -3.873 4.539 -0.363 0.00 0.00 +0.175 C ATOM 29 C LIG 1 -3.115 2.160 0.050 0.00 0.00 +0.089 A ATOM 30 C LIG 1 -3.991 1.303 -0.620 0.00 0.00 +0.030 A ATOM 31 C LIG 1 -3.742 -0.074 -0.511 0.00 0.00 +0.006 A ENDBRANCH 21 22 BRANCH 21 32 ATOM 32 C LIG 1 -3.591 -3.014 0.387 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -4.461 -2.755 1.588 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -5.525 -2.158 1.536 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.971 -3.264 2.739 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -3.127 -3.746 2.654 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 21 32 ENDBRANCH 6 21 TORSDOF 9