REMARK Name = BDB022602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.350 -0.748 0.655 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.768 0.233 -0.181 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.384 0.278 -0.359 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -0.544 -0.651 0.280 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -1.133 -1.629 1.100 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -2.518 -1.677 1.287 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -7.479 0.451 1.538 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -6.710 -0.587 2.366 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -7.233 -1.935 2.013 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -7.734 -2.621 3.206 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -6.231 -2.756 1.279 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -6.913 -3.922 0.551 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -5.423 -1.935 0.230 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -4.757 -0.746 0.815 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -5.177 -0.418 2.192 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 0.914 -0.609 0.086 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.663 0.542 0.374 0.00 0.00 +0.167 A ATOM 18 F LIG 1 1.054 1.635 0.861 0.00 0.00 -0.202 F ATOM 19 C LIG 1 3.045 0.581 0.186 0.00 0.00 +0.171 A ATOM 20 F LIG 1 3.700 1.713 0.493 0.00 0.00 -0.202 F ATOM 21 C LIG 1 3.727 -0.533 -0.298 0.00 0.00 +0.075 A ATOM 22 C LIG 1 2.994 -1.693 -0.589 0.00 0.00 +0.017 A ATOM 23 C LIG 1 1.606 -1.729 -0.400 0.00 0.00 +0.012 A BRANCH 21 24 ATOM 24 C LIG 1 5.202 -0.556 -0.517 0.00 0.00 +0.247 C ATOM 25 N LIG 1 5.891 0.623 -0.329 0.00 0.00 -0.306 N ATOM 26 H LIG 1 5.371 1.420 0.024 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 5.735 -1.609 -0.852 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 7.366 0.786 -0.436 0.00 0.00 +0.030 C ATOM 29 C LIG 1 7.625 2.304 -0.308 0.00 0.00 +0.031 C ATOM 30 C LIG 1 7.829 0.346 -1.831 0.00 0.00 +0.031 C BRANCH 28 31 ATOM 31 C LIG 1 8.028 0.007 0.745 0.00 0.00 +0.031 C BRANCH 31 32 ATOM 32 C LIG 1 9.559 -0.283 0.837 0.00 0.00 -0.036 C ATOM 33 C LIG 1 9.831 -0.820 2.265 0.00 0.00 +0.010 C ATOM 34 C LIG 1 9.999 -1.383 -0.147 0.00 0.00 +0.010 C ATOM 35 C LIG 1 10.437 0.958 0.636 0.00 0.00 +0.010 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 21 24 ENDBRANCH 4 16 BRANCH 2 36 ATOM 36 N LIG 1 -3.680 1.116 -0.794 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -4.641 0.897 -0.535 0.00 0.00 +0.155 HD ATOM 38 C LIG 1 -3.416 2.161 -1.641 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -2.326 2.564 -2.023 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.657 2.869 -2.066 0.00 0.00 +0.065 A ATOM 41 C LIG 1 -5.660 2.293 -2.954 0.00 0.00 +0.073 A ATOM 42 C LIG 1 -6.747 3.022 -3.277 0.00 0.00 +0.083 A ATOM 43 C LIG 1 -6.927 4.395 -2.740 0.00 0.00 +0.249 A ATOM 44 O LIG 1 -7.917 5.058 -3.016 0.00 0.00 -0.268 OA ATOM 45 N LIG 1 -5.918 4.854 -1.931 0.00 0.00 -0.328 N ATOM 46 H LIG 1 -6.030 5.798 -1.578 0.00 0.00 +0.168 HD ATOM 47 C LIG 1 -4.806 4.120 -1.601 0.00 0.00 +0.099 A BRANCH 41 48 ATOM 48 C LIG 1 -5.433 0.922 -3.511 0.00 0.00 +0.418 C ATOM 49 F LIG 1 -6.343 0.600 -4.468 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -5.543 -0.029 -2.550 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -4.213 0.785 -4.081 0.00 0.00 -0.166 F ENDBRANCH 41 48 ENDBRANCH 38 40 ENDBRANCH 2 36 TORSDOF 9