REMARK Name = BDB054010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.905 2.479 -0.775 0.00 0.00 +0.234 A ATOM 2 N LIG 1 -3.126 1.906 0.402 0.00 0.00 -0.133 NA ATOM 3 N LIG 1 -1.962 1.276 0.685 0.00 0.00 -0.256 N ATOM 4 C LIG 1 -0.997 1.466 -0.293 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -1.609 2.258 -1.250 0.00 0.00 +0.096 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 0.301 0.900 -0.198 0.00 0.00 +0.032 C ATOM 7 C LIG 1 1.332 1.435 -0.871 0.00 0.00 +0.071 C BRANCH 7 8 ATOM 8 C LIG 1 2.713 0.902 -0.807 0.00 0.00 +0.256 C ATOM 9 N LIG 1 2.807 -0.478 -0.634 0.00 0.00 -0.186 N ATOM 10 H LIG 1 2.016 -1.095 -0.782 0.00 0.00 +0.176 HD ATOM 11 O LIG 1 3.676 1.636 -0.957 0.00 0.00 -0.269 OA BRANCH 9 12 ATOM 12 S LIG 1 4.193 -1.285 -0.218 0.00 0.00 +0.045 S ATOM 13 O LIG 1 3.796 -2.679 -0.215 0.00 0.00 -0.155 OA ATOM 14 O LIG 1 4.730 -0.666 0.971 0.00 0.00 -0.155 OA BRANCH 12 15 ATOM 15 C LIG 1 5.273 -1.006 -1.623 0.00 0.00 +0.189 C BRANCH 15 16 ATOM 16 C LIG 1 6.488 -1.933 -1.638 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 7.496 -1.745 -0.488 0.00 0.00 -0.016 C ATOM 18 C LIG 1 8.068 -0.328 -0.434 0.00 0.00 +0.007 C ATOM 19 C LIG 1 8.637 -2.756 -0.634 0.00 0.00 +0.007 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 9 12 ENDBRANCH 7 8 ENDBRANCH 4 6 BRANCH 1 20 ATOM 20 O LIG 1 -3.858 3.205 -1.397 0.00 0.00 -0.473 OA BRANCH 20 21 ATOM 21 C LIG 1 -5.133 3.176 -0.750 0.00 0.00 +0.259 C BRANCH 21 22 ATOM 22 C LIG 1 -6.107 4.018 -1.574 0.00 0.00 +0.200 C BRANCH 22 24 ATOM 23 C LIG 1 -7.654 4.703 0.098 0.00 0.00 +0.194 C ATOM 24 O LIG 1 -7.450 3.956 -1.093 0.00 0.00 -0.380 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 BRANCH 3 25 ATOM 25 C LIG 1 -1.860 0.587 1.971 0.00 0.00 +0.180 C BRANCH 25 26 ATOM 26 C LIG 1 -2.604 -0.730 1.964 0.00 0.00 -0.008 A ATOM 27 C LIG 1 -3.931 -0.853 2.408 0.00 0.00 +0.046 A ATOM 28 CL LIG 1 -4.816 0.480 3.061 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 -4.591 -2.087 2.354 0.00 0.00 +0.032 A ATOM 30 C LIG 1 -3.941 -3.229 1.866 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -2.619 -3.110 1.420 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -1.960 -1.879 1.471 0.00 0.00 +0.007 A BRANCH 30 33 ATOM 33 C LIG 1 -4.667 -4.549 1.788 0.00 0.00 +0.417 C ATOM 34 F LIG 1 -3.834 -5.621 1.907 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -5.607 -4.700 2.761 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -5.319 -4.711 0.605 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 13