REMARK Name = BDB005472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.118 -0.691 0.402 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.139 0.312 0.323 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.051 -0.332 0.463 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.503 -0.048 0.515 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.000 -1.409 0.899 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.972 -2.388 0.921 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.057 -3.590 1.120 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.238 -1.642 0.684 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.568 -1.876 0.658 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.385 -1.729 0.948 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.332 -0.931 1.626 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.968 0.217 2.526 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.701 -1.253 1.527 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.128 -2.372 0.817 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.188 -3.188 0.202 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.708 -4.578 -0.670 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.831 -2.877 0.270 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 4.205 0.006 -0.827 0.00 0.00 +0.149 A ATOM 19 C LIG 1 3.569 -0.489 0.319 0.00 0.00 +0.062 A ATOM 20 C LIG 1 4.342 -0.866 1.425 0.00 0.00 +0.039 A ATOM 21 C LIG 1 5.722 -0.702 1.385 0.00 0.00 +0.056 A ATOM 22 N LIG 1 6.351 -0.196 0.299 0.00 0.00 -0.255 NA ATOM 23 C LIG 1 5.587 0.137 -0.771 0.00 0.00 +0.157 A BRANCH 18 25 ATOM 24 C LIG 1 4.086 0.566 -3.136 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.422 0.331 -1.899 0.00 0.00 -0.493 OA ENDBRANCH 18 25 BRANCH 21 26 ATOM 26 C LIG 1 6.578 -1.083 2.567 0.00 0.00 +0.173 C BRANCH 26 27 ATOM 27 C LIG 1 6.420 -0.144 3.683 0.00 0.00 +0.069 C ATOM 28 N LIG 1 6.283 0.584 4.577 0.00 0.00 -0.196 NA ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -2.077 0.427 -0.811 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.836 1.607 -0.865 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.385 2.052 -2.072 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.186 1.321 -3.247 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.436 0.144 -3.209 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -1.888 -0.299 -2.002 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -3.746 1.781 -4.484 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.196 2.162 -5.483 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.385 1.749 0.242 0.00 0.00 +0.083 C ATOM 38 C LIG 1 0.922 2.359 -1.079 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.801 2.506 1.437 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 8