REMARK Name = BDB039225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.299 -4.289 0.611 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.143 -2.933 0.838 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.866 -2.338 0.461 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.647 -0.936 0.972 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.642 -0.242 1.698 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.406 1.054 2.176 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.198 1.715 1.931 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.225 1.027 1.195 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.054 1.352 0.769 0.00 0.00 -0.323 N ATOM 10 C LIG 1 -0.551 0.268 0.067 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.339 -0.705 0.033 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.948 -0.928 2.014 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.434 -0.263 0.723 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.270 -2.025 1.003 0.00 0.00 +0.116 C ATOM 15 O LIG 1 3.392 -5.034 0.257 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.907 0.159 -0.576 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.778 -0.848 0.187 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -4.143 -1.027 -0.475 0.00 0.00 +0.018 C ATOM 19 C LIG 1 -4.065 -1.416 -1.970 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -3.575 -2.866 -2.127 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -3.141 -0.427 -2.715 0.00 0.00 +0.018 C ATOM 22 C LIG 1 -1.775 -0.247 -2.051 0.00 0.00 +0.012 C BRANCH 19 23 ATOM 23 C LIG 1 -5.470 -1.343 -2.566 0.00 0.00 +0.311 C ATOM 24 O LIG 1 -6.519 -1.229 -1.953 0.00 0.00 -0.250 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.490 -1.449 -3.909 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.444 -1.412 -4.134 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 10 16 BRANCH 1 28 ATOM 27 C LIG 1 5.772 -6.110 0.608 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.576 -4.712 0.824 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 -0.689 2.650 1.013 0.00 0.00 +0.107 C ATOM 30 C LIG 1 -1.976 2.531 1.836 0.00 0.00 +0.033 C BRANCH 29 31 ATOM 31 C LIG 1 -0.829 3.449 -0.288 0.00 0.00 +0.168 C BRANCH 31 32 ATOM 32 N LIG 1 -0.999 4.871 -0.050 0.00 0.00 -0.268 N ATOM 33 N LIG 1 -2.232 5.367 0.165 0.00 0.00 -0.178 NA ATOM 34 C LIG 1 -2.015 6.677 0.333 0.00 0.00 +0.154 A ATOM 35 C LIG 1 -0.653 7.008 0.226 0.00 0.00 +0.078 A ATOM 36 CL LIG 1 0.027 8.548 0.377 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -0.017 5.818 -0.024 0.00 0.00 +0.128 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 9 29 TORSDOF 7