REMARK Name = BDB062688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.260 -0.316 1.060 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.523 -0.637 -0.292 0.00 0.00 +0.035 C ATOM 3 C LIG 1 0.588 -0.169 -1.341 0.00 0.00 +0.061 C ATOM 4 C LIG 1 1.558 0.761 -0.567 0.00 0.00 +0.149 C ATOM 5 N LIG 1 1.002 0.934 0.801 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.342 1.714 0.779 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.826 -2.157 -0.462 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -1.282 -2.675 -1.691 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -1.474 -1.868 -2.742 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -1.560 -4.027 -1.888 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -1.388 -4.916 -0.841 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -1.729 -6.586 -1.062 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -0.940 -4.455 0.391 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.662 -3.094 0.576 0.00 0.00 +0.008 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 0.205 0.471 -2.670 0.00 0.00 -0.005 A ATOM 16 C LIG 1 0.467 -0.210 -3.872 0.00 0.00 +0.145 A ATOM 17 F LIG 1 1.024 -1.431 -3.827 0.00 0.00 -0.204 F ATOM 18 C LIG 1 0.149 0.351 -5.110 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 0.457 -0.509 -6.571 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 -0.422 1.619 -5.175 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -0.668 2.324 -3.998 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.350 1.759 -2.759 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 2.995 0.176 -0.504 0.00 0.00 +0.235 C ATOM 24 N LIG 1 3.563 0.339 0.747 0.00 0.00 -0.284 N ATOM 25 H LIG 1 2.922 0.757 1.418 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 3.539 -0.307 -1.491 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 4.835 -0.048 1.193 0.00 0.00 +0.033 A ATOM 28 C LIG 1 5.779 -0.691 0.388 0.00 0.00 +0.024 A ATOM 29 C LIG 1 7.029 -1.046 0.907 0.00 0.00 +0.017 A ATOM 30 C LIG 1 7.346 -0.741 2.231 0.00 0.00 +0.059 A ATOM 31 C LIG 1 6.404 -0.114 3.052 0.00 0.00 +0.017 A ATOM 32 C LIG 1 5.154 0.231 2.529 0.00 0.00 +0.024 A BRANCH 30 33 ATOM 33 C LIG 1 8.678 -1.119 2.752 0.00 0.00 +0.337 C ATOM 34 O LIG 1 9.198 -2.200 2.545 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 9.262 -0.120 3.447 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 8.803 0.738 3.379 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 37 ATOM 37 C LIG 1 -0.592 -0.164 2.349 0.00 0.00 +0.025 C BRANCH 37 39 ATOM 38 C LIG 1 0.893 1.248 3.905 0.00 0.00 +0.010 C ATOM 39 C LIG 1 0.148 -0.085 3.721 0.00 0.00 -0.036 C ATOM 40 C LIG 1 1.137 -1.246 3.910 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -0.922 -0.178 4.832 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 BRANCH 2 42 ATOM 42 C LIG 1 -1.871 0.184 -0.295 0.00 0.00 +0.095 C BRANCH 42 43 ATOM 43 N LIG 1 -2.787 0.015 -1.423 0.00 0.00 -0.312 NA ATOM 44 H LIG 1 -2.275 -0.145 -2.292 0.00 0.00 +0.122 HD BRANCH 43 45 ATOM 45 C LIG 1 -3.752 1.106 -1.595 0.00 0.00 +0.054 C ATOM 46 C LIG 1 -4.748 1.221 -0.436 0.00 0.00 +0.021 C ATOM 47 C LIG 1 -5.711 2.404 -0.616 0.00 0.00 +0.033 C ATOM 48 C LIG 1 -5.950 2.792 -2.077 0.00 0.00 +0.115 C ATOM 49 C LIG 1 -5.858 1.587 -3.003 0.00 0.00 +0.033 C ATOM 50 C LIG 1 -4.500 0.878 -2.924 0.00 0.00 +0.021 C BRANCH 48 51 ATOM 51 O LIG 1 -4.972 3.758 -2.464 0.00 0.00 -0.392 OA ATOM 52 H LIG 1 -5.202 4.055 -3.362 0.00 0.00 +0.210 HD ENDBRANCH 48 51 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 12