REMARK Name = BDB057139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.596 2.298 1.044 0.00 0.00 +0.087 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.483 1.131 0.643 0.00 0.00 -0.016 A ATOM 3 C LIG 1 -1.306 0.398 -0.524 0.00 0.00 +0.116 A ATOM 4 N LIG 1 -2.072 -0.658 -0.890 0.00 0.00 -0.255 NA ATOM 5 C LIG 1 -3.080 -1.039 -0.067 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -3.337 -0.357 1.119 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -2.535 0.728 1.474 0.00 0.00 +0.008 A BRANCH 5 8 ATOM 8 C LIG 1 -3.870 -2.205 -0.518 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -4.470 -3.101 0.385 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -5.216 -4.199 -0.062 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.377 -4.444 -1.432 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -4.786 -3.561 -2.343 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -4.042 -2.466 -1.890 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 C LIG 1 -6.197 -5.615 -1.913 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -6.136 -6.689 -1.076 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -7.519 -5.308 -2.029 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -5.812 -6.077 -3.135 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 0.564 1.825 2.417 0.00 0.00 -0.117 S BRANCH 18 24 ATOM 19 C LIG 1 1.807 -2.894 0.398 0.00 0.00 +0.047 C ATOM 20 C LIG 1 2.230 -1.480 0.688 0.00 0.00 -0.008 A ATOM 21 C LIG 1 3.502 -1.013 0.319 0.00 0.00 +0.124 A ATOM 22 C LIG 1 3.875 0.297 0.631 0.00 0.00 +0.047 A ATOM 23 C LIG 1 2.972 1.154 1.268 0.00 0.00 +0.018 A ATOM 24 C LIG 1 1.690 0.716 1.598 0.00 0.00 +0.009 A ATOM 25 C LIG 1 1.337 -0.610 1.336 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 4.328 -1.929 -0.280 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 5.357 -1.423 -1.131 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 6.684 -1.302 -0.398 0.00 0.00 +0.343 C ATOM 29 O LIG 1 7.662 -0.724 -0.848 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 6.688 -1.917 0.809 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 5.806 -2.305 0.999 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 0.097 3.028 -0.134 0.00 0.00 +0.054 C BRANCH 32 33 ATOM 33 C LIG 1 0.747 4.354 0.201 0.00 0.00 -0.046 A ATOM 34 C LIG 1 0.005 5.407 0.754 0.00 0.00 +0.004 A ATOM 35 C LIG 1 0.614 6.629 1.045 0.00 0.00 +0.000 A ATOM 36 C LIG 1 1.968 6.817 0.776 0.00 0.00 +0.000 A ATOM 37 C LIG 1 2.712 5.786 0.209 0.00 0.00 +0.000 A ATOM 38 C LIG 1 2.105 4.564 -0.083 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11