REMARK Name = BDB048597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.972 -3.853 -0.506 0.00 0.00 +0.109 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.218 -2.968 -0.225 0.00 0.00 -0.037 A ATOM 3 C LIG 1 0.126 -1.921 0.701 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.224 -1.092 0.941 0.00 0.00 +0.046 A ATOM 5 C LIG 1 2.429 -1.289 0.265 0.00 0.00 +0.121 A ATOM 6 C LIG 1 2.529 -2.329 -0.659 0.00 0.00 +0.046 A ATOM 7 C LIG 1 1.430 -3.161 -0.903 0.00 0.00 +0.008 A BRANCH 5 8 ATOM 8 O LIG 1 3.418 -0.405 0.595 0.00 0.00 -0.487 OA BRANCH 8 9 ATOM 9 C LIG 1 4.670 -0.551 -0.071 0.00 0.00 +0.264 C BRANCH 9 10 ATOM 10 C LIG 1 5.613 0.503 0.458 0.00 0.00 -0.010 A ATOM 11 C LIG 1 6.090 0.424 1.773 0.00 0.00 +0.007 A ATOM 12 C LIG 1 6.961 1.395 2.273 0.00 0.00 +0.013 A ATOM 13 C LIG 1 7.364 2.471 1.469 0.00 0.00 +0.055 A ATOM 14 C LIG 1 6.888 2.547 0.152 0.00 0.00 +0.013 A ATOM 15 C LIG 1 6.016 1.575 -0.347 0.00 0.00 +0.007 A BRANCH 13 16 ATOM 16 C LIG 1 8.320 3.510 2.000 0.00 0.00 +0.417 C ATOM 17 F LIG 1 8.143 4.739 1.439 0.00 0.00 -0.166 F ATOM 18 F LIG 1 8.215 3.699 3.345 0.00 0.00 -0.166 F ATOM 19 F LIG 1 9.622 3.180 1.771 0.00 0.00 -0.166 F ENDBRANCH 13 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 S LIG 1 -1.824 -3.418 -2.060 0.00 0.00 -0.117 S BRANCH 20 30 ATOM 21 C LIG 1 -1.838 1.796 -2.381 0.00 0.00 +0.047 C ATOM 22 C LIG 1 -2.493 0.579 -1.795 0.00 0.00 -0.007 A ATOM 23 C LIG 1 -3.598 0.660 -0.935 0.00 0.00 +0.131 A ATOM 24 C LIG 1 -4.157 -0.491 -0.348 0.00 0.00 +0.037 A ATOM 25 C LIG 1 -5.291 -0.372 0.637 0.00 0.00 +0.046 C ATOM 26 C LIG 1 -5.957 -1.716 0.879 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -4.879 -2.764 1.058 0.00 0.00 +0.229 C ATOM 28 O LIG 1 -4.102 -2.916 -0.129 0.00 0.00 -0.490 OA ATOM 29 C LIG 1 -3.613 -1.747 -0.663 0.00 0.00 +0.140 A ATOM 30 C LIG 1 -2.550 -1.851 -1.578 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -2.004 -0.689 -2.138 0.00 0.00 +0.025 A BRANCH 23 32 ATOM 32 O LIG 1 -4.109 1.887 -0.591 0.00 0.00 -0.480 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.051 2.330 -1.571 0.00 0.00 +0.349 C BRANCH 33 34 ATOM 34 C LIG 1 -5.893 3.462 -1.018 0.00 0.00 +0.343 C ATOM 35 O LIG 1 -6.200 4.483 -1.615 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 -6.363 3.238 0.226 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 -6.871 4.049 0.440 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 20 30 ENDBRANCH 1 20 TORSDOF 11