REMARK Name = BDB037817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.703 -2.168 -0.173 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.613 -1.140 -0.444 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.297 0.195 -0.637 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.522 0.809 -1.041 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -3.478 -0.121 -1.184 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 0.072 0.711 -0.344 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.118 -0.421 -0.416 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.005 -1.193 -0.499 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.640 -1.821 0.041 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.475 -2.656 0.417 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.418 1.817 -1.336 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.886 3.049 -0.842 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.246 4.077 -1.714 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.157 3.874 -3.085 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.504 4.861 -3.922 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.720 2.661 -3.602 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.359 1.631 -2.732 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.933 -2.024 0.189 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.585 -2.648 1.395 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.525 -3.427 2.074 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.815 -3.571 1.565 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.176 -2.924 0.384 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.243 -2.141 -0.298 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.426 -0.118 0.192 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.183 -0.698 -0.150 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.537 0.272 1.510 0.00 0.00 +0.245 C ATOM 27 O LIG 1 1.577 0.547 2.219 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.916 0.314 2.069 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.035 0.554 1.260 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.325 0.592 1.819 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.473 0.407 3.202 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.359 0.182 4.011 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.083 0.139 3.447 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.526 0.873 0.948 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.681 0.346 1.438 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.752 2.205 0.795 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.391 0.368 -0.311 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.472 -4.195 -1.579 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.994 -3.602 -0.274 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.835 2.268 -1.302 0.00 0.00 +0.128 C ATOM 41 C LIG 1 -4.244 2.539 -1.834 0.00 0.00 +0.035 C BRANCH 40 42 ATOM 42 N LIG 1 -2.622 3.058 -0.053 0.00 0.00 -0.274 N ATOM 43 H LIG 1 -1.702 3.505 -0.027 0.00 0.00 +0.158 HD BRANCH 42 44 ATOM 44 C LIG 1 -3.279 2.852 1.093 0.00 0.00 +0.167 C ATOM 45 N LIG 1 -3.825 2.690 2.099 0.00 0.00 -0.174 NA ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 4 40 TORSDOF 9