REMARK Name = BDB019856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.447 -0.463 0.619 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -0.747 0.445 -0.353 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -1.667 0.079 -1.270 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -2.273 -1.177 -1.268 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -1.950 -2.099 -0.265 0.00 0.00 -0.023 A ATOM 6 C LIG 1 -1.018 -1.725 0.705 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.969 1.096 -2.286 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.211 1.774 -2.345 0.00 0.00 +0.067 A ATOM 9 C LIG 1 -3.426 2.730 -3.357 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -2.427 3.019 -4.277 0.00 0.00 +0.124 A ATOM 11 F LIG 1 -2.653 3.930 -5.232 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -1.199 2.379 -4.220 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -0.971 1.425 -3.228 0.00 0.00 +0.013 A BRANCH 8 14 ATOM 14 C LIG 1 -4.311 1.500 -1.346 0.00 0.00 +0.418 C ATOM 15 F LIG 1 -5.359 2.368 -1.449 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -4.855 0.260 -1.504 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -3.903 1.575 -0.052 0.00 0.00 -0.166 F ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 1.033 1.256 1.444 0.00 0.00 -0.306 N ATOM 19 H LIG 1 0.692 1.735 0.617 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 0.587 -0.036 1.617 0.00 0.00 +0.263 C ATOM 21 O LIG 1 0.993 -0.799 2.485 0.00 0.00 -0.269 OA BRANCH 18 22 ATOM 22 C LIG 1 2.162 1.792 2.159 0.00 0.00 +0.140 C BRANCH 22 27 ATOM 23 C LIG 1 5.327 0.509 0.463 0.00 0.00 +0.124 A ATOM 24 C LIG 1 5.686 1.608 -0.323 0.00 0.00 +0.091 A ATOM 25 C LIG 1 4.907 2.769 -0.306 0.00 0.00 +0.124 A ATOM 26 C LIG 1 3.770 2.826 0.505 0.00 0.00 +0.051 A ATOM 27 C LIG 1 3.403 1.739 1.308 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.186 0.579 1.268 0.00 0.00 +0.051 A BRANCH 23 30 ATOM 29 C LIG 1 7.211 -0.790 -0.197 0.00 0.00 +0.277 C ATOM 30 O LIG 1 5.991 -0.686 0.525 0.00 0.00 -0.495 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 5.139 3.905 -1.034 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 6.299 3.920 -1.857 0.00 0.00 +0.277 C ENDBRANCH 25 31 ENDBRANCH 22 27 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 33 ATOM 33 C LIG 1 -2.627 -3.449 -0.213 0.00 0.00 +0.160 C BRANCH 33 34 ATOM 34 N LIG 1 -3.672 -3.468 0.786 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -3.562 -4.014 2.072 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -2.581 -4.627 2.630 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -1.795 -4.699 1.988 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -4.797 -3.739 2.667 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -5.067 -3.974 4.063 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -5.590 -3.008 1.798 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -4.915 -2.852 0.651 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9