REMARK Name = BDB038772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.636 0.540 -0.196 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.837 -0.327 -0.678 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.856 1.699 -0.915 0.00 0.00 +0.230 C ATOM 4 O LIG 1 0.433 2.806 -0.592 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.720 1.493 -2.186 0.00 0.00 +0.138 C BRANCH 5 6 ATOM 6 N LIG 1 1.724 2.735 -2.989 0.00 0.00 -0.320 NA ATOM 7 H LIG 1 0.747 2.962 -3.192 0.00 0.00 +0.119 HD ATOM 8 H LIG 1 1.999 3.495 -2.359 0.00 0.00 +0.119 HD ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C LIG 1 3.147 1.085 -1.799 0.00 0.00 +0.029 C BRANCH 9 10 ATOM 10 C LIG 1 4.034 0.775 -3.011 0.00 0.00 +0.023 C BRANCH 10 11 ATOM 11 C LIG 1 5.443 0.323 -2.617 0.00 0.00 +0.115 C BRANCH 11 12 ATOM 12 N LIG 1 5.452 -1.059 -2.150 0.00 0.00 -0.356 N ATOM 13 H LIG 1 5.158 -1.699 -2.878 0.00 0.00 +0.162 HD BRANCH 12 14 ATOM 14 C LIG 1 5.131 -1.462 -0.897 0.00 0.00 +0.191 C ATOM 15 N LIG 1 4.505 -2.561 -0.668 0.00 0.00 -0.269 NA ATOM 16 H LIG 1 4.331 -3.049 -1.547 0.00 0.00 +0.190 HD BRANCH 14 17 ATOM 17 N LIG 1 5.512 -0.624 0.096 0.00 0.00 -0.348 N ATOM 18 H LIG 1 6.382 -0.148 -0.120 0.00 0.00 +0.163 HD BRANCH 17 19 ATOM 19 C LIG 1 5.460 -1.072 1.499 0.00 0.00 +0.228 C BRANCH 19 20 ATOM 20 C LIG 1 6.616 -1.988 1.913 0.00 0.00 +0.407 C ATOM 21 F LIG 1 6.588 -2.202 3.252 0.00 0.00 -0.169 F ATOM 22 F LIG 1 7.807 -1.398 1.635 0.00 0.00 -0.169 F ATOM 23 F LIG 1 6.606 -3.193 1.312 0.00 0.00 -0.169 F ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 -0.319 0.438 0.916 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -1.738 0.295 0.299 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -2.626 -0.437 1.053 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -2.372 -0.791 1.972 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -2.058 0.754 -0.797 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -4.025 -0.606 0.657 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 C LIG 1 -4.796 -0.955 1.942 0.00 0.00 +0.231 C ATOM 31 O LIG 1 -4.237 -1.340 2.969 0.00 0.00 -0.274 OA ATOM 32 N LIG 1 -6.152 -0.818 1.901 0.00 0.00 -0.328 N ATOM 33 H LIG 1 -6.682 -1.082 2.721 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -6.659 -0.620 1.047 0.00 0.00 +0.145 HD ENDBRANCH 29 30 BRANCH 29 35 ATOM 35 C LIG 1 -4.172 -1.710 -0.403 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -5.498 -1.682 -1.127 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -6.443 -2.698 -0.930 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -7.675 -2.652 -1.585 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.970 -1.596 -2.445 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.033 -0.587 -2.655 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.801 -0.630 -2.002 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 42 ATOM 42 C LIG 1 -0.182 1.533 2.014 0.00 0.00 +0.015 C ATOM 43 C LIG 1 -1.146 1.298 3.186 0.00 0.00 +0.010 C BRANCH 42 45 ATOM 44 C LIG 1 1.556 2.761 3.471 0.00 0.00 +0.004 C ATOM 45 C LIG 1 1.279 1.596 2.529 0.00 0.00 +0.002 C ENDBRANCH 42 45 ENDBRANCH 24 42 ENDBRANCH 1 24 TORSDOF 18