REMARK Name = BDB005748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.318 1.434 0.223 0.00 0.00 +0.199 A ATOM 2 N LIG 1 -0.181 0.236 -0.468 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.258 -0.571 -0.130 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -1.810 0.079 0.966 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -2.859 -0.492 1.685 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.302 -1.718 1.224 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.795 -2.343 0.134 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.786 -1.783 -0.585 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -1.201 1.277 1.185 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.402 -2.441 1.907 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.162 -1.848 2.842 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -5.158 -0.904 3.186 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.068 -2.755 3.239 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.945 -2.566 4.066 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.846 -3.922 2.558 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.742 -3.670 1.684 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.402 -2.482 -1.803 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.369 -1.844 -3.053 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.991 -2.556 -4.188 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.924 -1.780 -5.717 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.660 -3.894 -4.051 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.691 -4.555 -2.872 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.079 -3.840 -1.785 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 N LIG 1 0.417 2.563 -0.002 0.00 0.00 -0.302 N ATOM 25 C LIG 1 0.794 2.961 -1.352 0.00 0.00 +0.132 C BRANCH 24 26 ATOM 26 C LIG 1 0.245 3.670 0.972 0.00 0.00 +0.135 C BRANCH 26 27 ATOM 27 C LIG 1 -0.874 4.669 0.612 0.00 0.00 +0.178 C BRANCH 27 29 ATOM 28 C LIG 1 -3.201 5.051 0.522 0.00 0.00 +0.194 C ATOM 29 O LIG 1 -2.172 4.142 0.882 0.00 0.00 -0.381 OA ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 30 ATOM 30 C LIG 1 0.994 -0.200 -1.206 0.00 0.00 +0.128 C BRANCH 30 31 ATOM 31 C LIG 1 2.308 -0.183 -0.398 0.00 0.00 +0.009 C ATOM 32 C LIG 1 3.497 -0.515 -1.305 0.00 0.00 +0.005 C ATOM 33 C LIG 1 4.831 -0.380 -0.564 0.00 0.00 +0.003 C ATOM 34 C LIG 1 4.798 -0.878 0.893 0.00 0.00 -0.014 C ATOM 35 C LIG 1 4.841 0.287 1.887 0.00 0.00 +0.007 C ATOM 36 C LIG 1 3.595 -1.790 1.150 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.250 -1.144 0.806 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8