REMARK Name = BDB052814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.597 -0.781 -0.158 0.00 0.00 +0.219 A ATOM 2 N LIG 1 -0.546 -1.127 -1.014 0.00 0.00 -0.280 N ATOM 3 C LIG 1 0.617 -0.482 -0.584 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.300 0.238 0.568 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.315 0.965 1.226 0.00 0.00 +0.014 A ATOM 6 C LIG 1 2.615 0.987 0.708 0.00 0.00 +0.046 A ATOM 7 C LIG 1 2.914 0.312 -0.469 0.00 0.00 +0.123 A ATOM 8 C LIG 1 1.917 -0.416 -1.131 0.00 0.00 +0.072 A ATOM 9 C LIG 1 -1.097 0.093 0.799 0.00 0.00 +0.106 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.840 0.728 1.877 0.00 0.00 +0.252 C ATOM 11 N LIG 1 -2.731 1.734 1.517 0.00 0.00 -0.295 N ATOM 12 C LIG 1 -2.810 2.343 0.185 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -3.314 3.797 0.239 0.00 0.00 +0.100 C ATOM 14 N LIG 1 -4.595 3.991 0.935 0.00 0.00 -0.313 NA ATOM 15 H LIG 1 -5.365 3.954 0.268 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 -4.830 2.979 1.981 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -3.556 2.343 2.559 0.00 0.00 +0.123 C ATOM 18 O LIG 1 -1.649 0.402 3.046 0.00 0.00 -0.270 OA ENDBRANCH 9 10 BRANCH 2 19 ATOM 19 C LIG 1 -0.645 -2.029 -2.121 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -1.790 -2.036 -2.930 0.00 0.00 +0.026 A ATOM 21 C LIG 1 -1.886 -2.923 -4.006 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.847 -3.811 -4.276 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.289 -3.818 -3.469 0.00 0.00 +0.002 A ATOM 24 C LIG 1 0.391 -2.932 -2.393 0.00 0.00 +0.026 A ENDBRANCH 2 19 BRANCH 1 25 ATOM 25 O LIG 1 -2.805 -1.339 -0.334 0.00 0.00 -0.438 OA BRANCH 25 28 ATOM 26 C LIG 1 -2.123 -3.221 1.836 0.00 0.00 +0.047 C ATOM 27 C LIG 1 -3.393 -2.422 1.770 0.00 0.00 -0.008 A ATOM 28 C LIG 1 -3.667 -1.531 0.719 0.00 0.00 +0.136 A ATOM 29 C LIG 1 -4.884 -0.851 0.660 0.00 0.00 +0.085 A ATOM 30 C LIG 1 -5.798 -0.998 1.693 0.00 0.00 +0.127 A ATOM 31 F LIG 1 -6.952 -0.319 1.653 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -5.529 -1.829 2.773 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -4.330 -2.542 2.810 0.00 0.00 +0.010 A ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 7 34 ATOM 34 O LIG 1 4.135 0.282 -1.089 0.00 0.00 -0.491 OA BRANCH 34 35 ATOM 35 C LIG 1 5.206 0.990 -0.455 0.00 0.00 +0.244 C BRANCH 35 36 ATOM 36 C LIG 1 6.465 0.821 -1.323 0.00 0.00 +0.124 C BRANCH 36 37 ATOM 37 N LIG 1 7.635 1.583 -0.847 0.00 0.00 -0.305 NA ATOM 38 C LIG 1 8.159 1.048 0.412 0.00 0.00 +0.104 C ATOM 39 C LIG 1 8.689 1.564 -1.866 0.00 0.00 +0.104 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 7 34 TORSDOF 8