REMARK Name = BDB009927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.879 0.794 -0.628 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.730 0.015 -0.586 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.051 0.354 -1.674 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.639 1.404 -2.260 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.206 2.090 -3.325 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.982 1.661 -3.753 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.739 0.640 -3.256 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.275 -0.059 -2.202 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.816 1.652 -1.625 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 4.849 -0.460 1.356 0.00 0.00 -0.044 A ATOM 11 C LIG 1 3.808 -0.395 0.415 0.00 0.00 +0.015 A ATOM 12 C LIG 1 2.978 0.732 0.334 0.00 0.00 +0.018 A ATOM 13 C LIG 1 3.218 1.822 1.176 0.00 0.00 +0.011 A ATOM 14 C LIG 1 4.248 1.772 2.113 0.00 0.00 +0.001 A ATOM 15 C LIG 1 5.054 0.637 2.206 0.00 0.00 +0.004 A BRANCH 10 17 ATOM 16 C LIG 1 5.623 -2.386 2.785 0.00 0.00 +0.012 C ATOM 17 C LIG 1 5.730 -1.695 1.424 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.187 -1.367 1.090 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -1.572 2.346 -4.960 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -1.100 3.295 -5.560 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -2.742 1.747 -5.322 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -2.924 1.007 -4.700 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -1.970 -1.137 -1.688 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.366 -1.952 -1.630 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.332 -1.507 -2.095 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -3.393 -1.996 -3.537 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.374 -0.444 -1.730 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.848 0.663 -2.718 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.239 0.546 -2.062 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.862 -0.904 -1.699 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.395 -0.917 0.482 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -0.151 -0.217 1.703 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.616 -0.131 2.874 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.119 0.521 4.005 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.156 1.103 3.990 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -1.929 1.004 2.825 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -1.431 0.352 1.694 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.708 1.788 5.216 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -2.456 2.887 4.919 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.518 0.970 5.943 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.742 2.217 6.076 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10