REMARK Name = BDB052008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.742 -0.522 -0.483 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.938 0.279 0.636 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.468 0.364 1.530 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.314 -0.610 0.351 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.452 -1.013 -0.640 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.683 -1.451 -3.446 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -3.390 -1.072 -3.811 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.432 -0.775 -2.837 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.759 -0.843 -1.479 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.051 -1.243 -1.115 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.009 -1.540 -2.093 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -6.851 -2.099 -4.175 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.521 -1.710 -4.495 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.103 1.035 1.100 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.698 1.993 0.268 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -4.824 2.705 0.693 0.00 0.00 +0.015 A ATOM 17 C LIG 1 -5.379 2.465 1.952 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -4.778 1.526 2.794 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -3.652 0.812 2.369 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 S LIG 1 -6.805 3.398 2.467 0.00 0.00 -0.016 S BRANCH 20 21 ATOM 21 C LIG 1 -8.005 2.067 2.582 0.00 0.00 +0.448 C ATOM 22 F LIG 1 -9.242 2.554 2.843 0.00 0.00 -0.160 F ATOM 23 F LIG 1 -7.702 1.198 3.575 0.00 0.00 -0.160 F ATOM 24 F LIG 1 -8.089 1.359 1.430 0.00 0.00 -0.160 F ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 25 ATOM 25 C LIG 1 1.761 -0.973 0.505 0.00 0.00 +0.291 C BRANCH 25 26 ATOM 26 O LIG 1 2.523 0.219 0.305 0.00 0.00 -0.485 OA BRANCH 26 27 ATOM 27 C LIG 1 3.881 0.118 0.421 0.00 0.00 +0.122 A ATOM 28 C LIG 1 4.604 -1.049 0.665 0.00 0.00 +0.052 A ATOM 29 C LIG 1 6.008 -1.014 0.762 0.00 0.00 -0.005 A ATOM 30 C LIG 1 6.764 -2.289 1.025 0.00 0.00 +0.047 C ATOM 31 C LIG 1 6.689 0.207 0.608 0.00 0.00 +0.124 A ATOM 32 C LIG 1 5.960 1.371 0.361 0.00 0.00 +0.049 A ATOM 33 C LIG 1 4.566 1.322 0.268 0.00 0.00 +0.049 A BRANCH 31 34 ATOM 34 O LIG 1 8.054 0.145 0.716 0.00 0.00 -0.481 OA BRANCH 34 35 ATOM 35 C LIG 1 8.777 1.370 0.567 0.00 0.00 +0.349 C BRANCH 35 36 ATOM 36 C LIG 1 10.260 1.076 0.725 0.00 0.00 +0.343 C ATOM 37 O LIG 1 11.136 1.926 0.657 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 10.527 -0.234 0.952 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 9.684 -0.738 0.968 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 12