REMARK Name = BDB027347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.811 -0.076 -0.360 0.00 0.00 +0.072 A ATOM 2 N LIG 1 2.428 -1.235 0.200 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 1.097 -1.488 0.268 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.074 -0.645 -0.192 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.504 0.574 -0.757 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.886 0.844 -0.843 0.00 0.00 +0.035 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 7.057 0.639 -0.440 0.00 0.00 +0.121 A ATOM 8 C LIG 1 6.542 -0.534 -0.989 0.00 0.00 +0.058 A ATOM 9 C LIG 1 5.150 -0.791 -0.996 0.00 0.00 +0.067 A ATOM 10 C LIG 1 4.263 0.148 -0.419 0.00 0.00 +0.012 A ATOM 11 C LIG 1 4.806 1.325 0.131 0.00 0.00 +0.014 A ATOM 12 C LIG 1 6.181 1.567 0.116 0.00 0.00 +0.046 A BRANCH 9 13 ATOM 13 C LIG 1 4.655 -2.073 -1.632 0.00 0.00 +0.418 C ATOM 14 F LIG 1 4.382 -3.062 -0.738 0.00 0.00 -0.166 F ATOM 15 F LIG 1 5.582 -2.615 -2.482 0.00 0.00 -0.166 F ATOM 16 F LIG 1 3.543 -1.913 -2.405 0.00 0.00 -0.166 F ENDBRANCH 9 13 BRANCH 7 18 ATOM 17 C LIG 1 9.322 0.046 -0.866 0.00 0.00 +0.277 C ATOM 18 O LIG 1 8.375 0.995 -0.388 0.00 0.00 -0.495 OA ENDBRANCH 7 18 ENDBRANCH 1 10 BRANCH 4 19 ATOM 19 N LIG 1 -1.296 -0.982 -0.110 0.00 0.00 -0.327 N ATOM 20 C LIG 1 -1.682 -1.895 0.988 0.00 0.00 +0.129 C ATOM 21 C LIG 1 -3.229 -2.024 1.096 0.00 0.00 +0.064 C ATOM 22 C LIG 1 -3.835 -2.419 -0.288 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -2.781 -2.542 -1.386 0.00 0.00 +0.021 C ATOM 24 C LIG 1 -1.879 -1.310 -1.434 0.00 0.00 +0.105 C BRANCH 21 25 ATOM 25 N LIG 1 -3.542 -3.115 2.054 0.00 0.00 -0.321 NA ATOM 26 H LIG 1 -3.432 -4.026 1.613 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -4.538 -3.035 2.290 0.00 0.00 +0.119 HD ENDBRANCH 21 25 BRANCH 21 28 ATOM 28 C LIG 1 -3.905 -0.702 1.584 0.00 0.00 +0.202 C BRANCH 28 29 ATOM 29 C LIG 1 -3.324 -0.065 2.855 0.00 0.00 +0.371 C ATOM 30 F LIG 1 -3.418 -0.898 3.920 0.00 0.00 -0.206 F ATOM 31 F LIG 1 -4.097 1.018 3.172 0.00 0.00 -0.206 F ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 O LIG 1 -5.327 -0.958 1.762 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 -5.676 -0.187 2.251 0.00 0.00 +0.210 HD ENDBRANCH 28 32 ENDBRANCH 21 28 ENDBRANCH 4 19 BRANCH 5 34 ATOM 34 C LIG 1 -0.444 1.636 -1.266 0.00 0.00 +0.161 C BRANCH 34 35 ATOM 35 N LIG 1 -1.334 2.159 -0.246 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -2.647 2.498 -0.438 0.00 0.00 +0.166 A ATOM 37 C LIG 1 -3.068 2.994 0.786 0.00 0.00 +0.147 A ATOM 38 C LIG 1 -4.410 3.400 0.874 0.00 0.00 +0.147 A ATOM 39 N LIG 1 -5.193 3.275 -0.221 0.00 0.00 -0.219 NA ATOM 40 C LIG 1 -4.642 2.790 -1.354 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -2.042 2.956 1.709 0.00 0.00 -0.231 NA ATOM 42 N LIG 1 -3.377 2.371 -1.558 0.00 0.00 -0.216 NA ATOM 43 C LIG 1 -1.008 2.483 1.045 0.00 0.00 +0.202 A BRANCH 38 44 ATOM 44 N LIG 1 -4.981 3.886 2.043 0.00 0.00 -0.341 N ATOM 45 H LIG 1 -4.488 3.578 2.876 0.00 0.00 +0.144 HD ATOM 46 H LIG 1 -5.987 3.778 2.044 0.00 0.00 +0.144 HD ENDBRANCH 38 44 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11