REMARK Name = BDB007377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.613 -0.618 -1.304 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.137 -0.388 0.144 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.471 -1.095 0.334 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.445 -0.160 0.682 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.755 -0.510 0.935 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.089 -1.858 0.820 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.124 -2.821 0.466 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.714 -2.356 1.113 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.888 1.111 0.740 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.374 1.950 1.014 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.800 -2.442 0.222 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.521 1.089 0.460 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.786 2.070 0.463 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.025 -0.821 1.086 0.00 0.00 +0.069 C ATOM 15 C LIG 1 1.013 -1.523 0.127 0.00 0.00 +0.150 C ATOM 16 N LIG 1 0.842 -0.798 -1.157 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 1.230 -1.348 -1.921 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.362 -1.550 2.372 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.005 -0.823 3.391 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.232 0.489 3.214 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.407 -1.431 4.582 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -2.217 -0.519 5.804 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.158 -2.788 4.793 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.496 -3.524 3.811 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.100 -2.913 2.612 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 2.460 -1.370 0.623 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.944 -0.094 0.464 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.377 0.561 -0.082 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 3.075 -2.285 1.183 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.222 0.366 0.954 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.696 1.629 0.226 0.00 0.00 +0.055 C BRANCH 31 32 ATOM 32 C LIG 1 3.711 2.822 0.298 0.00 0.00 +0.088 C ATOM 33 C LIG 1 4.317 4.011 -0.468 0.00 0.00 +0.044 C BRANCH 32 34 ATOM 34 O LIG 1 2.500 2.449 -0.387 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 1.783 3.079 -0.143 0.00 0.00 +0.210 HD ENDBRANCH 32 34 BRANCH 32 36 ATOM 36 C LIG 1 3.371 3.231 1.743 0.00 0.00 +0.190 C BRANCH 36 37 ATOM 37 O LIG 1 4.534 3.512 2.512 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 4.860 4.403 2.277 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 39 ATOM 39 C LIG 1 -0.919 0.475 -2.350 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -1.767 1.226 -4.587 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -1.545 -0.012 -3.691 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -0.618 -0.993 -4.436 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.916 -0.672 -3.444 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 10