REMARK Name = BDB010279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.179 -0.161 1.282 0.00 0.00 +0.202 A ATOM 2 N LIG 1 -0.965 -0.102 0.626 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.106 -0.971 1.264 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.876 -1.516 2.278 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.446 -2.456 3.132 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 0.815 -2.834 2.884 0.00 0.00 +0.242 A ATOM 7 N LIG 1 1.641 -2.355 1.924 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.210 -1.385 1.095 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -2.132 -0.988 2.300 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.365 -3.906 3.788 0.00 0.00 +0.375 C ATOM 11 O LIG 1 0.778 -4.474 4.695 0.00 0.00 -0.242 OA BRANCH 10 12 ATOM 12 O LIG 1 2.652 -4.231 3.520 0.00 0.00 -0.475 OA ATOM 13 H LIG 1 2.857 -4.926 4.177 0.00 0.00 +0.296 HD ENDBRANCH 10 12 ENDBRANCH 6 10 BRANCH 8 14 ATOM 14 N LIG 1 2.055 -0.851 0.131 0.00 0.00 -0.324 N ATOM 15 H LIG 1 1.919 0.148 0.027 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 3.472 -1.224 0.168 0.00 0.00 +0.072 C ATOM 17 C LIG 1 4.204 -0.421 1.246 0.00 0.00 +0.028 C BRANCH 16 18 ATOM 18 C LIG 1 4.089 -0.901 -1.197 0.00 0.00 +0.009 C ATOM 19 C LIG 1 5.499 -1.484 -1.495 0.00 0.00 +0.005 C ATOM 20 C LIG 1 5.029 -1.686 -2.950 0.00 0.00 +0.001 C ATOM 21 C LIG 1 3.590 -1.752 -2.399 0.00 0.00 +0.005 C ENDBRANCH 16 18 ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 1 22 ATOM 22 N LIG 1 -3.269 0.558 0.866 0.00 0.00 -0.290 N BRANCH 22 23 ATOM 23 C LIG 1 -4.399 -0.338 0.430 0.00 0.00 +0.104 C ATOM 24 C LIG 1 -5.650 0.438 -0.015 0.00 0.00 +0.033 C BRANCH 23 25 ATOM 25 C LIG 1 -3.945 -1.261 -0.708 0.00 0.00 -0.025 A ATOM 26 C LIG 1 -3.728 -0.784 -2.010 0.00 0.00 +0.043 A ATOM 27 C LIG 1 -3.278 -1.646 -3.005 0.00 0.00 +0.124 A ATOM 28 F LIG 1 -3.064 -1.169 -4.239 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -3.032 -2.986 -2.738 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -3.237 -3.475 -1.450 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -3.688 -2.619 -0.442 0.00 0.00 +0.005 A ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C LIG 1 -3.673 1.530 1.912 0.00 0.00 +0.135 C BRANCH 32 34 ATOM 33 C LIG 1 -3.659 3.349 0.099 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -3.909 2.905 1.339 0.00 0.00 -0.016 C ENDBRANCH 32 34 ENDBRANCH 22 32 ENDBRANCH 1 22 BRANCH 2 35 ATOM 35 C LIG 1 -0.709 0.630 -0.606 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 0.182 1.841 -0.430 0.00 0.00 -0.028 A ATOM 37 C LIG 1 0.096 2.682 0.687 0.00 0.00 +0.006 A ATOM 38 C LIG 1 0.926 3.800 0.805 0.00 0.00 +0.013 A ATOM 39 C LIG 1 1.847 4.116 -0.204 0.00 0.00 +0.055 A ATOM 40 C LIG 1 1.924 3.286 -1.330 0.00 0.00 +0.013 A ATOM 41 C LIG 1 1.092 2.170 -1.448 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 2.761 5.309 -0.067 0.00 0.00 +0.417 C ATOM 43 F LIG 1 3.055 5.894 -1.262 0.00 0.00 -0.166 F ATOM 44 F LIG 1 3.958 4.980 0.493 0.00 0.00 -0.166 F ATOM 45 F LIG 1 2.241 6.298 0.712 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 13