REMARK Name = BDB011325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.541 -1.056 -0.437 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.589 -0.687 0.518 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.632 -0.998 -0.005 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.052 -0.851 0.413 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.717 -1.530 -0.750 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.782 -1.940 -1.739 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.970 -2.499 -2.806 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.490 -1.592 -1.218 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.869 -1.641 -1.514 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.098 -1.736 -0.826 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.964 -1.652 0.428 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.508 -1.508 1.559 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.323 -1.788 0.256 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.880 -1.727 1.100 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.922 -2.061 -0.945 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.179 -2.193 -2.048 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.902 -2.543 -3.569 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.746 -2.022 -1.976 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 5.689 -0.582 -0.130 0.00 0.00 +0.218 A ATOM 20 N LIG 1 4.981 0.467 -0.562 0.00 0.00 -0.179 NA ATOM 21 C LIG 1 3.645 0.306 -0.657 0.00 0.00 +0.228 A ATOM 22 C LIG 1 2.983 -0.861 -0.323 0.00 0.00 +0.078 A ATOM 23 C LIG 1 3.816 -1.883 0.075 0.00 0.00 +0.129 A ATOM 24 N LIG 1 5.156 -1.768 0.186 0.00 0.00 -0.222 NA BRANCH 19 26 ATOM 25 C LIG 1 7.718 0.335 -0.977 0.00 0.00 +0.128 C ATOM 26 N LIG 1 7.067 -0.492 0.014 0.00 0.00 -0.316 N ATOM 27 H LIG 1 7.400 -1.449 0.066 0.00 0.00 +0.149 HD ENDBRANCH 19 26 BRANCH 21 28 ATOM 28 O LIG 1 2.878 1.364 -1.119 0.00 0.00 -0.479 OA ATOM 29 C LIG 1 3.639 2.527 -1.425 0.00 0.00 +0.279 C ENDBRANCH 21 28 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 -2.453 0.613 0.555 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -2.391 1.508 -0.529 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -2.744 2.851 -0.371 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.166 3.323 0.874 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.232 2.446 1.960 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.877 1.104 1.801 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -3.530 4.700 1.037 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -3.825 5.814 1.172 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.785 -0.099 1.844 0.00 0.00 +0.081 C ATOM 39 C LIG 1 1.174 1.376 1.790 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.721 -0.904 2.747 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7