REMARK Name = BDB025774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.389 -0.534 0.495 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.637 0.595 0.082 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.758 0.527 -0.017 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.457 -0.652 0.300 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.693 -1.753 0.715 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.296 -2.908 1.039 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.698 -1.704 0.812 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.810 -3.237 -0.692 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.504 -1.863 -0.706 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.518 -1.663 0.358 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.376 -2.812 0.596 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.020 -0.922 1.544 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.699 -1.256 2.879 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.476 -0.990 1.721 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.795 -0.440 0.534 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.450 -0.720 -0.769 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.922 -0.717 0.203 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.762 0.304 0.602 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.112 0.273 0.520 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.684 -0.829 0.013 0.00 0.00 +0.218 A ATOM 21 N LIG 1 4.960 -1.881 -0.401 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.614 -1.802 -0.297 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.061 -0.899 -0.058 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.837 0.344 -0.018 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.735 0.444 -1.262 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.650 -0.654 -1.410 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.161 -1.884 -0.850 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.629 -1.994 -0.848 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.386 1.765 -0.171 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.377 1.618 -0.002 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.942 2.987 -0.622 0.00 0.00 +0.248 C ATOM 32 O LIG 1 0.201 3.267 -0.963 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.987 4.044 -0.725 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -1.838 5.031 -1.707 0.00 0.00 +0.051 A ATOM 35 C LIG 1 -2.795 6.035 -1.825 0.00 0.00 +0.127 A ATOM 36 F LIG 1 -2.653 6.971 -2.772 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -3.894 6.082 -0.979 0.00 0.00 +0.076 A ATOM 38 C LIG 1 -4.024 5.109 0.002 0.00 0.00 +0.127 A ATOM 39 F LIG 1 -5.073 5.151 0.834 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -3.084 4.092 0.144 0.00 0.00 +0.051 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5