REMARK Name = BDB045489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.579 -0.051 0.705 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -2.224 1.045 1.288 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -3.588 1.065 1.158 0.00 0.00 -0.267 N ATOM 4 H LIG 1 -4.008 0.366 0.569 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -1.584 1.920 1.868 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.504 2.006 1.677 0.00 0.00 +0.070 A ATOM 7 C LIG 1 -5.853 1.838 1.325 0.00 0.00 +0.147 A ATOM 8 F LIG 1 -6.201 0.816 0.525 0.00 0.00 -0.203 F ATOM 9 C LIG 1 -6.843 2.700 1.778 0.00 0.00 +0.078 A ATOM 10 C LIG 1 -6.479 3.752 2.603 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -7.419 4.595 3.051 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.153 3.946 2.974 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -4.162 3.071 2.512 0.00 0.00 +0.029 A ENDBRANCH 3 6 BRANCH 1 14 ATOM 14 C LIG 1 -2.181 -1.152 -0.095 0.00 0.00 +0.078 C ATOM 15 C LIG 1 -2.814 -0.643 -1.414 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -4.192 -1.210 -1.759 0.00 0.00 +0.002 C ATOM 17 C LIG 1 -4.222 -2.699 -2.099 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -3.254 -3.595 -1.335 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -3.301 -3.468 0.185 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -3.062 -2.071 0.772 0.00 0.00 +0.022 C ENDBRANCH 1 14 BRANCH 1 21 ATOM 21 C LIG 1 -0.113 -0.073 0.828 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 0.567 0.675 -0.323 0.00 0.00 +0.054 C BRANCH 22 26 ATOM 23 C LIG 1 4.876 0.471 0.003 0.00 0.00 +0.122 A ATOM 24 C LIG 1 4.145 1.389 0.762 0.00 0.00 +0.046 A ATOM 25 C LIG 1 2.755 1.467 0.649 0.00 0.00 +0.007 A ATOM 26 C LIG 1 2.070 0.615 -0.222 0.00 0.00 -0.046 A ATOM 27 C LIG 1 2.801 -0.319 -0.965 0.00 0.00 +0.007 A ATOM 28 C LIG 1 4.194 -0.391 -0.851 0.00 0.00 +0.046 A BRANCH 23 29 ATOM 29 O LIG 1 6.221 0.507 0.221 0.00 0.00 -0.475 OA BRANCH 29 31 ATOM 30 C LIG 1 8.523 0.484 -0.174 0.00 0.00 +0.067 C ATOM 31 C LIG 1 7.164 0.049 -0.758 0.00 0.00 +0.200 C ATOM 32 C LIG 1 6.962 0.785 -2.095 0.00 0.00 +0.067 C BRANCH 31 33 ATOM 33 C LIG 1 7.248 -1.491 -0.922 0.00 0.00 +0.348 C ATOM 34 O LIG 1 6.675 -2.303 -0.209 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 8.051 -1.914 -1.931 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 8.519 -1.217 -2.426 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 23 29 ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 9