REMARK Name = BDB010881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.500 0.160 -0.402 0.00 0.00 -0.318 N ATOM 2 C LIG 1 -1.185 1.306 -0.044 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -2.194 0.849 0.790 0.00 0.00 +0.183 A ATOM 4 N LIG 1 -3.093 1.635 1.400 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -2.921 2.928 1.126 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -1.985 3.485 0.324 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -2.171 -0.504 0.906 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.096 2.672 -0.293 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -1.158 -0.922 0.168 0.00 0.00 +0.180 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.858 3.886 1.755 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.724 5.197 1.496 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.040 5.634 0.902 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.686 5.830 2.180 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.883 7.034 2.191 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.418 4.893 2.868 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.837 3.620 2.558 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.141 3.327 -1.173 0.00 0.00 +0.004 A ATOM 18 C LIG 1 0.955 4.025 -0.643 0.00 0.00 +0.030 A ATOM 19 C LIG 1 1.861 4.665 -1.489 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 3.214 5.489 -0.820 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 1.681 4.638 -2.870 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.584 3.969 -3.410 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.324 3.324 -2.567 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 C LIG 1 -0.841 -2.345 0.038 0.00 0.00 +0.201 C ATOM 25 O LIG 1 0.084 -2.765 -0.658 0.00 0.00 -0.289 OA BRANCH 24 26 ATOM 26 C LIG 1 -1.739 -3.317 0.813 0.00 0.00 +0.063 C ATOM 27 C LIG 1 -1.022 -4.649 1.065 0.00 0.00 +0.011 C ATOM 28 C LIG 1 -1.875 -5.605 1.901 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -3.374 -5.482 1.626 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -3.656 -4.929 0.236 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -3.064 -3.529 0.059 0.00 0.00 +0.011 C ENDBRANCH 24 26 ENDBRANCH 9 24 BRANCH 1 32 ATOM 32 C LIG 1 0.689 0.099 -1.237 0.00 0.00 +0.127 C BRANCH 32 37 ATOM 33 C LIG 1 5.817 -1.054 0.509 0.00 0.00 +0.007 C ATOM 34 C LIG 1 4.707 -0.971 -0.539 0.00 0.00 -0.014 C ATOM 35 C LIG 1 4.499 0.490 -0.976 0.00 0.00 +0.003 C ATOM 36 C LIG 1 3.107 0.697 -1.559 0.00 0.00 +0.005 C ATOM 37 C LIG 1 2.003 0.449 -0.509 0.00 0.00 +0.009 C ATOM 38 C LIG 1 2.435 -0.600 0.537 0.00 0.00 +0.005 C ATOM 39 C LIG 1 3.407 -1.625 -0.037 0.00 0.00 +0.003 C ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 6