REMARK Name = BDB010250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.026 -2.053 -0.041 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -0.009 -1.175 0.250 0.00 0.00 -0.318 N ATOM 3 C LIG 1 -1.155 -1.657 -0.349 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.746 -2.822 -0.974 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.559 -3.642 -1.652 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.831 -3.222 -1.646 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -3.320 -2.099 -1.071 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.489 -1.266 -0.417 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.587 -3.041 -0.801 0.00 0.00 -0.211 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.229 -3.217 0.253 0.00 0.00 +0.032 C ATOM 11 C LIG 1 2.459 -1.900 0.457 0.00 0.00 +0.120 C BRANCH 11 12 ATOM 12 N LIG 1 3.069 -0.699 -0.155 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 3.571 -0.919 -1.509 0.00 0.00 +0.105 C BRANCH 12 14 ATOM 14 C LIG 1 3.970 0.059 0.738 0.00 0.00 +0.057 C ATOM 15 C LIG 1 4.226 1.501 0.229 0.00 0.00 +0.019 C ATOM 16 C LIG 1 5.638 1.700 -0.311 0.00 0.00 +0.002 C ATOM 17 C LIG 1 6.698 1.405 0.750 0.00 0.00 +0.000 C ATOM 18 C LIG 1 6.286 0.313 1.735 0.00 0.00 +0.002 C ATOM 19 C LIG 1 5.280 -0.659 1.124 0.00 0.00 +0.019 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 6 20 ATOM 20 C LIG 1 -3.846 -4.077 -2.358 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -5.045 -3.863 -2.454 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -3.315 -5.181 -2.933 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -4.082 -5.627 -3.347 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.958 -0.084 0.149 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -2.323 0.676 -0.073 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -4.367 0.276 -0.068 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -4.450 1.801 -0.210 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -5.206 -0.153 1.139 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -5.518 -1.668 1.316 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -6.890 -1.244 1.878 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -6.747 0.042 1.038 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 0.069 -0.021 1.139 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -0.002 1.321 0.442 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.450 1.529 -0.867 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.373 2.792 -1.460 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.147 3.883 -0.752 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.589 3.683 0.563 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.510 2.420 1.154 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -0.244 5.251 -1.381 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -1.535 5.632 -1.592 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.309 6.224 -0.604 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.375 5.343 -2.590 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11