REMARK Name = BDB050819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.462 -0.529 1.030 0.00 0.00 -0.036 A ATOM 2 C LIG 1 2.870 -0.921 -0.202 0.00 0.00 -0.011 A ATOM 3 C LIG 1 1.677 -0.274 -0.629 0.00 0.00 +0.024 A ATOM 4 C LIG 1 1.095 -0.666 -1.857 0.00 0.00 +0.012 A ATOM 5 C LIG 1 1.651 -1.664 -2.654 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.811 -2.298 -2.241 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.094 0.741 0.173 0.00 0.00 +0.128 A ATOM 8 C LIG 1 1.699 1.117 1.371 0.00 0.00 +0.046 A ATOM 9 C LIG 1 3.409 -1.931 -1.034 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.868 0.490 1.792 0.00 0.00 +0.008 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 4.750 -1.134 1.575 0.00 0.00 +0.079 C BRANCH 11 12 ATOM 12 C LIG 1 5.996 -0.392 1.064 0.00 0.00 +0.230 C BRANCH 12 13 ATOM 13 C LIG 1 7.124 -0.562 2.084 0.00 0.00 +0.334 C ATOM 14 O LIG 1 8.173 -1.170 1.947 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 6.881 0.092 3.243 0.00 0.00 -0.479 OA ATOM 16 H LIG 1 7.685 -0.088 3.776 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 O LIG 1 6.366 -0.950 -0.202 0.00 0.00 -0.365 OA BRANCH 17 19 ATOM 18 C LIG 1 8.053 0.663 -0.928 0.00 0.00 +0.034 C ATOM 19 C LIG 1 6.706 0.016 -1.194 0.00 0.00 +0.157 C ENDBRANCH 17 19 ENDBRANCH 12 17 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 7 20 ATOM 20 O LIG 1 -0.065 1.296 -0.311 0.00 0.00 -0.491 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.815 2.215 0.488 0.00 0.00 +0.235 C BRANCH 21 22 ATOM 22 C LIG 1 -1.667 1.504 1.541 0.00 0.00 +0.100 C BRANCH 22 23 ATOM 23 C LIG 1 -2.805 0.758 0.940 0.00 0.00 +0.086 A ATOM 24 C LIG 1 -2.871 -0.546 0.497 0.00 0.00 +0.126 A ATOM 25 C LIG 1 -1.929 -1.676 0.423 0.00 0.00 +0.088 C ATOM 26 O LIG 1 -4.134 -0.763 0.024 0.00 0.00 -0.440 OA ATOM 27 C LIG 1 -4.779 0.432 0.207 0.00 0.00 +0.228 A ATOM 28 N LIG 1 -4.026 1.369 0.754 0.00 0.00 -0.214 NA BRANCH 27 29 ATOM 29 C LIG 1 -6.175 0.502 -0.215 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -6.835 -0.596 -0.786 0.00 0.00 +0.014 A ATOM 31 C LIG 1 -8.174 -0.501 -1.183 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -8.883 0.698 -1.023 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -8.229 1.795 -0.444 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -6.890 1.697 -0.049 0.00 0.00 +0.014 A BRANCH 32 35 ATOM 35 C LIG 1 -10.333 0.794 -1.429 0.00 0.00 +0.417 C ATOM 36 F LIG 1 -11.177 0.442 -0.420 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -10.648 -0.013 -2.480 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -10.702 2.051 -1.804 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 7 20 TORSDOF 12