REMARK Name = BDB005471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.023 -0.638 0.669 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.222 -0.064 -0.329 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.031 -0.542 -0.105 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.387 -0.507 -0.692 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.088 -1.440 0.248 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.225 -1.989 1.231 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.448 -2.837 2.078 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.051 -1.365 0.973 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.300 -1.400 1.487 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.452 -1.809 0.070 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.349 -1.988 1.146 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.015 -1.705 2.588 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.670 -2.408 0.883 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.123 -2.597 -0.420 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.255 -2.369 -1.476 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.802 -2.581 -3.095 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.937 -1.978 -1.239 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 4.412 -0.868 -0.081 0.00 0.00 +0.149 A ATOM 19 C LIG 1 3.462 -0.420 0.846 0.00 0.00 +0.062 A ATOM 20 C LIG 1 3.889 0.203 2.025 0.00 0.00 +0.039 A ATOM 21 C LIG 1 5.248 0.407 2.237 0.00 0.00 +0.056 A ATOM 22 N LIG 1 6.180 0.009 1.339 0.00 0.00 -0.255 NA ATOM 23 C LIG 1 5.746 -0.617 0.216 0.00 0.00 +0.157 A BRANCH 18 25 ATOM 24 C LIG 1 4.915 -2.212 -1.976 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.955 -1.495 -1.208 0.00 0.00 -0.493 OA ENDBRANCH 18 25 BRANCH 21 26 ATOM 26 C LIG 1 5.741 1.084 3.491 0.00 0.00 +0.173 C BRANCH 26 27 ATOM 27 C LIG 1 5.418 2.516 3.505 0.00 0.00 +0.069 C ATOM 28 N LIG 1 5.145 3.645 3.531 0.00 0.00 -0.196 NA ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -2.037 0.865 -0.707 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.167 1.631 0.466 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.789 2.883 0.438 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.296 3.387 -0.762 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.180 2.632 -1.933 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.558 1.381 -1.905 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -3.935 4.670 -0.792 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.450 5.709 -0.823 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.672 0.864 -1.363 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.244 0.444 -2.768 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.281 2.308 -1.053 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 8