REMARK Name = BDB004643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.201 -2.866 0.242 0.00 0.00 +0.066 A ATOM 2 C LIG 1 1.597 -2.753 0.082 0.00 0.00 +0.088 A ATOM 3 C LIG 1 2.064 -1.810 -0.850 0.00 0.00 +0.044 A ATOM 4 C LIG 1 3.463 -1.714 -1.010 0.00 0.00 +0.130 A ATOM 5 N LIG 1 4.314 -2.470 -0.301 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 3.777 -3.325 0.565 0.00 0.00 +0.223 A ATOM 7 C LIG 1 1.145 -1.006 -1.568 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -0.230 -1.130 -1.401 0.00 0.00 +0.122 A ATOM 9 N LIG 1 2.470 -3.511 0.783 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.698 -2.064 -0.493 0.00 0.00 +0.060 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 0.365 -4.540 2.037 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -0.052 -5.233 2.640 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 1.377 -4.471 1.973 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 -0.436 -3.835 1.189 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -1.651 -4.003 1.213 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 N LIG 1 3.986 -0.799 -1.949 0.00 0.00 -0.324 N ATOM 17 H LIG 1 3.609 -1.034 -2.863 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 5.438 -0.663 -1.996 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 5.941 0.270 -0.917 0.00 0.00 -0.030 A ATOM 20 C LIG 1 5.533 1.611 -0.886 0.00 0.00 +0.006 A ATOM 21 C LIG 1 6.003 2.475 0.105 0.00 0.00 +0.013 A ATOM 22 C LIG 1 6.885 2.014 1.093 0.00 0.00 +0.055 A ATOM 23 C LIG 1 7.297 0.674 1.059 0.00 0.00 +0.013 A ATOM 24 C LIG 1 6.827 -0.190 0.066 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 7.408 2.950 2.153 0.00 0.00 +0.417 C ATOM 26 F LIG 1 7.678 2.325 3.334 0.00 0.00 -0.166 F ATOM 27 F LIG 1 8.569 3.557 1.780 0.00 0.00 -0.166 F ATOM 28 F LIG 1 6.542 3.957 2.457 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 4 16 BRANCH 8 29 ATOM 29 O LIG 1 -0.978 -0.287 -2.169 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.403 -0.372 -2.103 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 C LIG 1 -2.948 0.503 -0.976 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 -4.477 0.447 -0.928 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 N LIG 1 -5.027 1.198 0.197 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 -6.461 0.984 0.479 0.00 0.00 +0.082 C ATOM 35 C LIG 1 -6.922 2.279 1.173 0.00 0.00 +0.022 C ATOM 36 C LIG 1 -5.676 3.142 1.270 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -4.816 2.644 0.126 0.00 0.00 +0.085 C BRANCH 34 38 ATOM 38 C LIG 1 -7.389 0.633 -0.705 0.00 0.00 +0.174 C BRANCH 38 39 ATOM 39 O LIG 1 -8.738 0.466 -0.273 0.00 0.00 -0.393 OA ATOM 40 H LIG 1 -8.747 -0.260 0.376 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 12