REMARK Name = BDB014311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.324 -1.491 -0.205 0.00 0.00 +0.055 A ATOM 2 N LIG 1 1.073 -0.986 -0.536 0.00 0.00 -0.331 N ATOM 3 C LIG 1 0.078 -1.841 -0.087 0.00 0.00 +0.109 A ATOM 4 C LIG 1 0.727 -2.924 0.495 0.00 0.00 +0.098 A ATOM 5 N LIG 1 0.079 -3.988 1.008 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -1.254 -3.910 0.882 0.00 0.00 +0.241 A ATOM 7 N LIG 1 -1.964 -2.897 0.343 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.320 -1.818 -0.141 0.00 0.00 +0.147 A ATOM 9 C LIG 1 2.126 -2.702 0.444 0.00 0.00 +0.001 A ATOM 10 C LIG 1 3.178 -3.615 0.969 0.00 0.00 +0.048 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 5.783 2.016 0.676 0.00 0.00 +0.044 C ATOM 12 C LIG 1 5.265 0.874 -0.147 0.00 0.00 -0.050 A ATOM 13 C LIG 1 4.064 0.238 0.197 0.00 0.00 +0.013 A ATOM 14 C LIG 1 3.588 -0.844 -0.552 0.00 0.00 -0.001 A ATOM 15 C LIG 1 4.336 -1.311 -1.638 0.00 0.00 +0.010 A ATOM 16 C LIG 1 5.541 -0.695 -1.977 0.00 0.00 +0.001 A ATOM 17 C LIG 1 6.005 0.390 -1.233 0.00 0.00 +0.003 A ENDBRANCH 1 14 BRANCH 6 18 ATOM 18 C LIG 1 -2.068 -5.064 1.407 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -3.285 -5.167 1.400 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.317 -6.062 1.932 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -1.977 -6.724 2.221 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.039 -0.740 -0.657 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.660 0.126 -0.285 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.504 -0.798 -0.557 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -4.064 -1.602 -1.734 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -4.071 0.626 -0.620 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -3.817 1.527 0.623 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.220 2.121 0.392 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.586 0.799 -0.310 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 0.851 0.211 -1.351 0.00 0.00 +0.157 C BRANCH 30 31 ATOM 31 C LIG 1 0.465 1.452 -0.572 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.582 1.571 0.821 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.215 2.753 1.471 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -0.269 3.850 0.746 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -0.386 3.738 -0.645 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.019 2.556 -1.294 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -0.677 5.112 1.465 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -0.920 6.161 0.630 0.00 0.00 -0.166 F ATOM 39 F LIG 1 0.272 5.546 2.342 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.815 4.945 2.196 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9