REMARK Name = BDB022491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.181 1.067 -1.427 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.374 0.014 -0.958 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.969 0.225 -0.635 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -1.548 1.506 -0.781 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -0.748 2.557 -1.240 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.596 2.337 -1.559 0.00 0.00 +0.010 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.808 -0.051 -1.161 0.00 0.00 +0.121 A ATOM 8 C LIG 1 3.455 0.170 -0.866 0.00 0.00 +0.057 A ATOM 9 C LIG 1 2.602 0.845 -1.759 0.00 0.00 +0.021 A ATOM 10 C LIG 1 3.163 1.293 -2.963 0.00 0.00 +0.131 A ATOM 11 F LIG 1 2.409 1.939 -3.866 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.506 1.080 -3.269 0.00 0.00 +0.042 A ATOM 13 C LIG 1 5.331 0.407 -2.368 0.00 0.00 +0.048 A BRANCH 7 14 ATOM 14 O LIG 1 5.498 -0.718 -0.187 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 6.869 -1.021 -0.443 0.00 0.00 +0.232 C BRANCH 15 17 ATOM 16 C LIG 1 6.739 -3.129 0.954 0.00 0.00 +0.010 C ATOM 17 C LIG 1 7.462 -1.797 0.744 0.00 0.00 +0.020 C ATOM 18 C LIG 1 7.416 -0.969 2.029 0.00 0.00 +0.010 C ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 N LIG 1 -2.913 1.675 -0.430 0.00 0.00 -0.326 N ATOM 20 C LIG 1 -3.089 2.451 0.827 0.00 0.00 +0.120 C ATOM 21 C LIG 1 -3.753 3.826 0.589 0.00 0.00 +0.103 C ATOM 22 N LIG 1 -5.038 3.793 -0.144 0.00 0.00 -0.302 NA ATOM 23 C LIG 1 -6.184 3.836 0.760 0.00 0.00 +0.105 C ATOM 24 C LIG 1 -5.125 2.615 -1.039 0.00 0.00 +0.103 C ATOM 25 C LIG 1 -3.749 2.148 -1.561 0.00 0.00 +0.120 C ENDBRANCH 4 19 BRANCH 3 26 ATOM 26 N LIG 1 -1.837 -0.778 -0.154 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -2.770 -0.408 0.020 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -1.566 -2.102 0.073 0.00 0.00 +0.250 C ATOM 29 O LIG 1 -0.517 -2.701 -0.122 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -2.757 -2.844 0.575 0.00 0.00 +0.065 A ATOM 31 C LIG 1 -3.327 -2.660 1.905 0.00 0.00 +0.073 A ATOM 32 C LIG 1 -4.402 -3.392 2.264 0.00 0.00 +0.083 A ATOM 33 C LIG 1 -5.003 -4.370 1.323 0.00 0.00 +0.249 A ATOM 34 O LIG 1 -5.988 -5.025 1.635 0.00 0.00 -0.268 OA ATOM 35 N LIG 1 -4.383 -4.482 0.104 0.00 0.00 -0.328 N ATOM 36 H LIG 1 -4.779 -5.163 -0.533 0.00 0.00 +0.168 HD ATOM 37 C LIG 1 -3.284 -3.747 -0.267 0.00 0.00 +0.099 A BRANCH 31 38 ATOM 38 C LIG 1 -2.680 -1.691 2.844 0.00 0.00 +0.418 C ATOM 39 F LIG 1 -1.347 -1.888 2.966 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.197 -1.770 4.099 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.869 -0.409 2.441 0.00 0.00 -0.166 F ENDBRANCH 31 38 ENDBRANCH 28 30 ENDBRANCH 3 26 TORSDOF 8