REMARK Name = BDB062653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.596 -0.700 -0.209 0.00 0.00 +0.035 C ATOM 2 C LIG 1 -0.075 -0.636 0.175 0.00 0.00 +0.061 C ATOM 3 C LIG 1 0.597 0.161 -0.970 0.00 0.00 +0.149 C ATOM 4 N LIG 1 -0.500 0.830 -1.732 0.00 0.00 -0.301 NA ATOM 5 H LIG 1 -0.230 1.815 -1.837 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -1.705 0.732 -0.885 0.00 0.00 +0.067 C ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.655 -1.905 0.584 0.00 0.00 -0.005 A ATOM 8 C LIG 1 0.940 -2.131 1.942 0.00 0.00 +0.145 A ATOM 9 F LIG 1 0.548 -1.225 2.852 0.00 0.00 -0.204 F ATOM 10 C LIG 1 1.629 -3.270 2.363 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 1.982 -3.516 4.030 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 2.051 -4.213 1.430 0.00 0.00 +0.023 A ATOM 13 C LIG 1 1.784 -4.007 0.078 0.00 0.00 +0.002 A ATOM 14 C LIG 1 1.096 -2.863 -0.340 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 1 15 ATOM 15 C LIG 1 -2.457 -0.854 1.080 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.553 -2.089 1.754 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -1.904 -3.169 1.302 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -3.301 -2.257 2.918 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -3.983 -1.177 3.453 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -4.912 -1.369 4.886 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -3.913 0.062 2.831 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.156 0.221 1.662 0.00 0.00 +0.008 A ENDBRANCH 1 15 BRANCH 3 23 ATOM 23 C LIG 1 1.569 1.230 -0.411 0.00 0.00 +0.235 C ATOM 24 N LIG 1 2.669 0.681 0.215 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.759 -0.332 0.233 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 1.333 2.430 -0.545 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.717 1.338 0.894 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.685 0.515 1.510 0.00 0.00 +0.142 A ATOM 29 C LIG 1 5.751 1.093 2.203 0.00 0.00 +0.062 A ATOM 30 C LIG 1 5.858 2.487 2.293 0.00 0.00 +0.062 A ATOM 31 C LIG 1 4.895 3.300 1.686 0.00 0.00 +0.017 A ATOM 32 C LIG 1 3.828 2.726 0.989 0.00 0.00 +0.028 A BRANCH 28 33 ATOM 33 O LIG 1 4.483 -0.840 1.363 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 5.336 -1.703 2.107 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 30 35 ATOM 35 C LIG 1 7.007 3.054 3.039 0.00 0.00 +0.337 C ATOM 36 O LIG 1 7.884 2.411 3.586 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.004 4.398 3.065 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.803 4.628 3.583 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 24 27 ENDBRANCH 3 23 BRANCH 1 39 ATOM 39 C LIG 1 -1.979 -1.836 -1.242 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 N LIG 1 -1.226 -1.862 -2.503 0.00 0.00 -0.315 NA ATOM 41 H LIG 1 -1.120 -0.906 -2.861 0.00 0.00 +0.122 HD BRANCH 40 43 ATOM 42 C LIG 1 -2.985 -2.110 -4.248 0.00 0.00 +0.020 C ATOM 43 C LIG 1 -1.809 -2.739 -3.513 0.00 0.00 +0.077 C ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 1 39 BRANCH 6 44 ATOM 44 C LIG 1 -3.001 0.984 -1.691 0.00 0.00 +0.025 C BRANCH 44 45 ATOM 45 C LIG 1 -3.370 2.448 -2.079 0.00 0.00 -0.036 C ATOM 46 C LIG 1 -3.573 3.325 -0.833 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -2.324 3.105 -2.991 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -4.707 2.398 -2.852 0.00 0.00 +0.010 C ENDBRANCH 44 45 ENDBRANCH 6 44 TORSDOF 12