REMARK Name = BDB030997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.217 -0.669 -0.444 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -4.191 0.622 0.151 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -2.950 1.049 0.681 0.00 0.00 +0.052 A ATOM 4 C LIG 1 -1.805 0.252 0.691 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.762 0.996 1.326 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -1.277 2.238 1.634 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -1.878 -1.036 0.131 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -2.591 2.253 1.251 0.00 0.00 -0.360 N ATOM 9 H LIG 1 -3.218 3.039 1.356 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -3.079 -1.477 -0.436 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 0.619 0.610 1.567 0.00 0.00 +0.090 A ATOM 12 C LIG 1 1.186 0.587 2.821 0.00 0.00 +0.099 A ATOM 13 C LIG 1 2.509 0.213 2.838 0.00 0.00 +0.129 A ATOM 14 N LIG 1 3.213 -0.124 1.740 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 2.566 -0.102 0.571 0.00 0.00 +0.216 A ATOM 16 N LIG 1 1.290 0.263 0.445 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 0.472 0.931 4.075 0.00 0.00 +0.421 C ATOM 18 F LIG 1 0.258 2.269 4.214 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.170 0.569 5.192 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.741 0.332 4.208 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 3.201 -0.464 -0.606 0.00 0.00 -0.309 N ATOM 22 H LIG 1 2.609 -0.104 -1.349 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 4.622 -0.135 -0.702 0.00 0.00 +0.087 C ATOM 24 C LIG 1 4.981 0.200 -2.176 0.00 0.00 +0.106 C ATOM 25 N LIG 1 6.413 0.414 -2.446 0.00 0.00 -0.304 NA ATOM 26 C LIG 1 6.890 1.689 -1.916 0.00 0.00 +0.104 C ATOM 27 C LIG 1 7.209 -0.722 -1.964 0.00 0.00 +0.084 C ATOM 28 C LIG 1 6.950 -1.093 -0.502 0.00 0.00 +0.017 C ATOM 29 C LIG 1 5.466 -1.331 -0.237 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 -5.719 -2.261 -1.670 0.00 0.00 +0.404 C ATOM 31 N LIG 1 -5.422 -1.082 -1.050 0.00 0.00 -0.251 N ATOM 32 H LIG 1 -6.193 -0.432 -1.048 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 -5.003 -3.236 -1.831 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 -7.462 -3.362 -2.779 0.00 0.00 +0.282 C ATOM 35 O LIG 1 -7.008 -2.187 -2.105 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 -5.353 1.588 0.214 0.00 0.00 +0.023 C ATOM 37 C LIG 1 -6.660 1.172 0.857 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -5.795 2.184 1.535 0.00 0.00 +0.009 C ENDBRANCH 2 36 TORSDOF 7