REMARK Name = BDB037524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.243 2.562 -0.386 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.973 1.440 -0.801 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.626 0.138 -0.506 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.747 -0.653 -0.866 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.726 0.129 -1.359 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.661 -0.201 0.181 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.667 0.923 -0.201 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.162 1.360 -1.511 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.057 2.320 0.102 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.714 3.176 0.706 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.877 -2.118 -0.726 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.140 -2.670 -0.531 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.312 -4.085 -0.323 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.777 -4.371 -0.155 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.512 -3.066 -0.296 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.018 -4.963 -1.312 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.420 -1.961 -0.299 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.876 -2.835 -0.763 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.418 -1.242 0.993 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.420 -0.682 2.011 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.739 2.270 -2.441 0.00 0.00 +0.067 A ATOM 22 C LIG 1 -1.956 3.233 -3.092 0.00 0.00 +0.028 A ATOM 23 C LIG 1 -2.538 4.093 -4.026 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -3.895 3.988 -4.327 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.673 3.014 -3.703 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.098 2.149 -2.771 0.00 0.00 +0.028 A ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.966 0.824 0.461 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.126 1.462 1.232 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.894 -0.120 0.102 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.691 -0.957 -0.770 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.180 -0.114 0.852 0.00 0.00 +0.037 A ATOM 32 C LIG 1 5.891 -1.318 0.957 0.00 0.00 +0.025 A ATOM 33 C LIG 1 7.108 -1.375 1.655 0.00 0.00 +0.056 A ATOM 34 C LIG 1 7.614 -0.199 2.229 0.00 0.00 +0.012 A ATOM 35 C LIG 1 6.917 1.005 2.114 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.704 1.051 1.425 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 7.872 -2.672 1.749 0.00 0.00 +0.417 C ATOM 38 F LIG 1 8.642 -2.902 0.650 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.721 -2.717 2.815 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.063 -3.760 1.877 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 0.490 -0.312 1.691 0.00 0.00 -0.001 C ATOM 42 C LIG 1 -0.003 -1.593 2.321 0.00 0.00 +0.004 C ATOM 43 C LIG 1 1.423 -1.165 2.516 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -1.400 3.831 1.402 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.861 3.842 -0.024 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8