REMARK Name = BDB047883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.187 0.765 -0.067 0.00 0.00 +0.126 A ATOM 2 C LIG 1 -0.847 0.737 -0.554 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -0.450 2.061 -0.545 0.00 0.00 +0.178 A ATOM 4 O LIG 1 -1.477 2.818 -0.063 0.00 0.00 -0.353 OA ATOM 5 N LIG 1 -2.560 2.018 0.227 0.00 0.00 -0.077 NA ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 -4.907 -2.525 0.217 0.00 0.00 -0.035 A ATOM 7 C LIG 1 -4.522 -1.835 1.377 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -3.638 -0.751 1.306 0.00 0.00 +0.051 A ATOM 9 CL LIG 1 -3.191 0.003 2.797 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -3.122 -0.344 0.068 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.506 -1.036 -1.092 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -4.386 -2.119 -1.017 0.00 0.00 +0.005 A BRANCH 6 13 ATOM 13 C LIG 1 -5.834 -3.714 0.307 0.00 0.00 +0.155 C BRANCH 13 15 ATOM 14 O LIG 1 -3.935 -5.151 0.840 0.00 0.00 -0.251 OA ATOM 15 C LIG 1 -5.130 -5.017 0.631 0.00 0.00 +0.309 C BRANCH 15 16 ATOM 16 O LIG 1 -5.986 -6.069 0.677 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 -6.918 -5.843 0.496 0.00 0.00 +0.295 HD ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 13 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 0.761 2.807 -0.868 0.00 0.00 +0.021 A ATOM 19 C LIG 1 1.540 2.495 -1.989 0.00 0.00 +0.011 A ATOM 20 C LIG 1 2.704 3.215 -2.274 0.00 0.00 +0.001 A ATOM 21 C LIG 1 3.104 4.258 -1.443 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.339 4.585 -0.328 0.00 0.00 +0.001 A ATOM 23 C LIG 1 1.175 3.866 -0.044 0.00 0.00 +0.011 A ENDBRANCH 3 18 BRANCH 2 24 ATOM 24 C LIG 1 -0.053 -0.403 -0.962 0.00 0.00 +0.169 C ATOM 25 O LIG 1 0.412 -0.460 -2.099 0.00 0.00 -0.292 OA BRANCH 24 26 ATOM 26 C LIG 1 0.128 -1.574 -0.008 0.00 0.00 +0.083 C BRANCH 26 27 ATOM 27 C LIG 1 0.524 -1.205 1.423 0.00 0.00 +0.049 C BRANCH 27 28 ATOM 28 C LIG 1 1.773 -0.330 1.536 0.00 0.00 +0.229 C BRANCH 28 29 ATOM 29 O LIG 1 2.819 -0.899 0.752 0.00 0.00 -0.490 OA BRANCH 29 30 ATOM 30 C LIG 1 3.793 -0.028 0.339 0.00 0.00 +0.139 A ATOM 31 C LIG 1 4.422 -0.288 -0.888 0.00 0.00 +0.084 A ATOM 32 CL LIG 1 3.971 -1.646 -1.858 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 5.426 0.555 -1.368 0.00 0.00 +0.043 A ATOM 34 C LIG 1 5.813 1.657 -0.611 0.00 0.00 +0.043 A ATOM 35 CL LIG 1 7.037 2.713 -1.201 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 5.217 1.914 0.622 0.00 0.00 +0.023 A ATOM 37 C LIG 1 4.211 1.069 1.100 0.00 0.00 +0.048 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 2 24 TORSDOF 11