REMARK Name = BDB010055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.730 -1.836 -0.699 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.589 -1.159 -0.294 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.494 -1.750 -0.907 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.057 -2.796 -1.627 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -0.662 -3.669 -2.352 0.00 0.00 -0.214 NA ATOM 6 C LIG 1 -1.971 -3.423 -2.296 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -2.599 -2.435 -1.631 0.00 0.00 -0.219 NA ATOM 8 C LIG 1 -1.873 -1.549 -0.915 0.00 0.00 +0.148 A ATOM 9 N LIG 1 1.413 -2.840 -1.493 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.771 -3.156 1.917 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.067 -2.185 1.016 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.767 -2.450 0.566 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.089 -1.535 -0.251 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.734 -0.356 -0.637 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.022 -0.076 -0.180 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.681 -0.981 0.652 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 8 17 ATOM 17 N LIG 1 -2.479 -0.481 -0.241 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -2.006 0.366 -0.567 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 -3.937 -0.342 -0.405 0.00 0.00 +0.085 C BRANCH 19 20 ATOM 20 C LIG 1 -4.628 -1.400 0.441 0.00 0.00 +0.010 C ATOM 21 C LIG 1 -4.287 -1.567 1.907 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -5.668 -1.132 1.513 0.00 0.00 +0.006 C ENDBRANCH 19 20 BRANCH 19 23 ATOM 23 C LIG 1 -4.376 1.084 -0.030 0.00 0.00 +0.143 C BRANCH 23 24 ATOM 24 C LIG 1 -3.824 2.114 -0.981 0.00 0.00 +0.306 C ATOM 25 O LIG 1 -2.820 1.966 -1.662 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 O LIG 1 -4.519 3.273 -0.972 0.00 0.00 -0.481 OA ATOM 27 H LIG 1 -5.279 3.289 -0.360 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 2 28 ATOM 28 C LIG 1 0.540 -0.146 0.752 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 0.869 1.251 0.277 0.00 0.00 -0.028 A ATOM 30 C LIG 1 1.582 2.106 1.133 0.00 0.00 +0.006 A ATOM 31 C LIG 1 1.878 3.418 0.754 0.00 0.00 +0.013 A ATOM 32 C LIG 1 1.461 3.913 -0.488 0.00 0.00 +0.055 A ATOM 33 C LIG 1 0.731 3.071 -1.335 0.00 0.00 +0.013 A ATOM 34 C LIG 1 0.441 1.756 -0.959 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 1.754 5.340 -0.882 0.00 0.00 +0.417 C ATOM 36 F LIG 1 1.789 5.532 -2.230 0.00 0.00 -0.166 F ATOM 37 F LIG 1 2.956 5.781 -0.415 0.00 0.00 -0.166 F ATOM 38 F LIG 1 0.826 6.212 -0.401 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 10