REMARK Name = BDB030719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.057 -0.708 -0.170 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.981 0.692 0.022 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.754 1.304 0.292 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.584 0.530 0.376 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.656 -0.857 0.191 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.885 -1.468 -0.078 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.992 -4.404 -0.674 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.634 -3.950 -0.959 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.884 -3.640 0.278 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.826 -2.145 0.665 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.323 -1.286 -0.440 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.396 -1.912 -1.783 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.657 -2.796 -1.887 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.657 1.165 0.651 0.00 0.00 -0.219 N ATOM 15 N LIG 1 0.757 2.499 0.841 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.023 2.801 1.090 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.762 1.649 1.043 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.909 0.597 0.765 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.204 1.633 1.276 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.837 0.436 0.971 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.342 -0.211 0.375 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.819 2.607 1.698 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.286 0.351 1.000 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 6.749 -1.097 1.067 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 8.246 -1.277 1.361 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 9.243 -0.844 0.382 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.622 0.575 0.473 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.769 0.902 -0.500 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.421 0.559 -1.849 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.117 -0.840 -1.937 0.00 0.00 +0.175 C ATOM 31 C LIG 1 8.948 -1.212 -1.010 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -4.210 1.381 -0.071 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.982 0.741 -0.253 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -4.431 2.733 -0.004 0.00 0.00 +0.249 C ATOM 35 O LIG 1 -3.606 3.630 0.097 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.854 3.122 -0.134 0.00 0.00 +0.049 A ATOM 37 C LIG 1 -6.832 2.729 0.795 0.00 0.00 +0.068 A ATOM 38 C LIG 1 -8.163 3.135 0.577 0.00 0.00 +0.033 A ATOM 39 C LIG 1 -8.493 3.932 -0.521 0.00 0.00 +0.042 A ATOM 40 CL LIG 1 -10.126 4.415 -0.762 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -7.511 4.341 -1.418 0.00 0.00 +0.021 A ATOM 42 C LIG 1 -6.189 3.940 -1.223 0.00 0.00 +0.015 A BRANCH 37 43 ATOM 43 C LIG 1 -6.491 1.895 2.001 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -7.481 1.891 2.939 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -6.302 0.586 1.676 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.373 2.299 2.655 0.00 0.00 -0.166 F ENDBRANCH 37 43 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 10