REMARK Name = BDB037705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.514 -2.277 -0.400 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.207 -1.167 0.102 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.617 0.057 0.359 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.657 0.926 0.788 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.824 0.260 0.810 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.846 0.296 0.152 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.544 -1.057 0.418 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.534 -1.004 0.425 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.896 -2.196 -0.413 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.608 -3.021 -0.999 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.616 -1.977 0.512 0.00 0.00 +0.114 C ATOM 12 C LIG 1 -4.314 -1.964 1.878 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -5.373 -3.062 1.938 0.00 0.00 +0.162 C ATOM 14 O LIG 1 -5.857 -3.436 0.646 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 -6.011 -2.319 -0.222 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -4.639 -1.787 -0.618 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 6 17 ATOM 17 C LIG 1 1.097 0.795 -1.280 0.00 0.00 -0.001 C ATOM 18 C LIG 1 0.541 2.203 -1.658 0.00 0.00 +0.004 C ATOM 19 C LIG 1 1.780 2.372 -2.556 0.00 0.00 +0.001 C ATOM 20 C LIG 1 2.499 1.389 -1.613 0.00 0.00 +0.004 C ENDBRANCH 6 17 BRANCH 7 21 ATOM 21 N LIG 1 2.984 -1.063 0.178 0.00 0.00 -0.299 N ATOM 22 H LIG 1 3.302 -1.604 -0.618 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 3.869 -0.453 1.033 0.00 0.00 +0.245 C ATOM 24 O LIG 1 3.513 0.203 2.005 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C LIG 1 5.316 -0.592 0.713 0.00 0.00 +0.037 A ATOM 26 C LIG 1 6.187 0.419 1.141 0.00 0.00 +0.025 A ATOM 27 C LIG 1 7.562 0.346 0.867 0.00 0.00 +0.056 A ATOM 28 C LIG 1 8.056 -0.770 0.175 0.00 0.00 +0.012 A ATOM 29 C LIG 1 7.194 -1.787 -0.240 0.00 0.00 +0.001 A ATOM 30 C LIG 1 5.827 -1.702 0.029 0.00 0.00 +0.013 A BRANCH 27 31 ATOM 31 C LIG 1 8.495 1.431 1.347 0.00 0.00 +0.417 C ATOM 32 F LIG 1 7.931 2.671 1.321 0.00 0.00 -0.166 F ATOM 33 F LIG 1 9.631 1.527 0.599 0.00 0.00 -0.166 F ATOM 34 F LIG 1 8.908 1.231 2.628 0.00 0.00 -0.166 F ENDBRANCH 27 31 ENDBRANCH 23 25 ENDBRANCH 7 21 BRANCH 4 35 ATOM 35 C LIG 1 -1.518 2.336 1.214 0.00 0.00 +0.268 C ATOM 36 N LIG 1 -2.591 3.225 1.022 0.00 0.00 -0.280 N ATOM 37 O LIG 1 -0.470 2.730 1.728 0.00 0.00 -0.268 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.811 2.909 0.323 0.00 0.00 +0.078 C ATOM 39 C LIG 1 -4.490 3.860 -0.634 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -3.807 2.638 -1.161 0.00 0.00 +0.024 C ENDBRANCH 36 38 BRANCH 36 41 ATOM 41 C LIG 1 -2.430 4.575 1.554 0.00 0.00 +0.227 C BRANCH 41 42 ATOM 42 C LIG 1 -1.695 5.460 0.632 0.00 0.00 +0.082 C ATOM 43 N LIG 1 -1.150 6.172 -0.107 0.00 0.00 -0.195 NA ENDBRANCH 41 42 ENDBRANCH 36 41 ENDBRANCH 4 35 BRANCH 1 45 ATOM 44 C LIG 1 -1.077 -4.677 -0.173 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -1.102 -3.439 -1.058 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 10