REMARK Name = BDB050919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.072 -1.542 -1.672 0.00 0.00 +0.121 C ATOM 2 C LIG 1 0.925 -0.988 -0.560 0.00 0.00 -0.021 A ATOM 3 C LIG 1 2.217 -0.722 -1.031 0.00 0.00 -0.042 A ATOM 4 C LIG 1 3.210 -0.262 -0.181 0.00 0.00 +0.012 A ATOM 5 C LIG 1 2.898 -0.037 1.171 0.00 0.00 -0.017 A ATOM 6 C LIG 1 1.595 -0.323 1.637 0.00 0.00 +0.009 A ATOM 7 C LIG 1 2.345 -1.070 -2.484 0.00 0.00 +0.038 C ATOM 8 C LIG 1 0.608 -0.811 0.777 0.00 0.00 +0.006 A ATOM 9 C LIG 1 0.874 -1.133 -2.924 0.00 0.00 +0.034 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -1.847 0.171 -1.687 0.00 0.00 +0.112 A ATOM 11 N LIG 1 -1.311 -1.106 -1.662 0.00 0.00 -0.305 N ATOM 12 C LIG 1 -2.364 -1.992 -1.653 0.00 0.00 +0.161 A ATOM 13 C LIG 1 -3.504 -1.206 -1.677 0.00 0.00 +0.111 A ATOM 14 C LIG 1 -4.755 -1.841 -1.672 0.00 0.00 -0.020 A ATOM 15 C LIG 1 -4.728 -3.246 -1.640 0.00 0.00 +0.028 A ATOM 16 C LIG 1 -3.509 -3.933 -1.622 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -3.519 -5.436 -1.587 0.00 0.00 +0.065 C ATOM 18 C LIG 1 -6.059 -1.107 -1.689 0.00 0.00 +0.046 C ATOM 19 N LIG 1 -2.292 -3.337 -1.629 0.00 0.00 -0.233 NA ATOM 20 N LIG 1 -3.169 0.121 -1.708 0.00 0.00 -0.230 NA BRANCH 10 21 ATOM 21 C LIG 1 -1.066 1.450 -1.721 0.00 0.00 +0.074 C BRANCH 21 22 ATOM 22 C LIG 1 -1.687 2.553 -0.856 0.00 0.00 +0.007 C BRANCH 22 24 ATOM 23 C LIG 1 -2.193 3.388 1.469 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -1.636 2.240 0.642 0.00 0.00 -0.003 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 10 21 ENDBRANCH 1 11 BRANCH 5 25 ATOM 25 C LIG 1 3.918 0.480 2.095 0.00 0.00 -0.007 A ATOM 26 C LIG 1 3.978 1.828 2.527 0.00 0.00 +0.028 A ATOM 27 C LIG 1 4.974 2.191 3.458 0.00 0.00 +0.012 A ATOM 28 C LIG 1 5.900 1.265 3.940 0.00 0.00 +0.001 A ATOM 29 C LIG 1 5.849 -0.051 3.505 0.00 0.00 +0.001 A ATOM 30 C LIG 1 4.867 -0.439 2.595 0.00 0.00 +0.009 A BRANCH 26 31 ATOM 31 C LIG 1 3.076 2.896 2.073 0.00 0.00 +0.180 A ATOM 32 N LIG 1 2.332 2.909 0.923 0.00 0.00 -0.239 N ATOM 33 H LIG 1 2.233 2.207 0.204 0.00 0.00 +0.192 HD ATOM 34 N LIG 1 1.668 4.065 0.799 0.00 0.00 -0.046 NA ATOM 35 N LIG 1 1.994 4.762 1.875 0.00 0.00 -0.023 NA ATOM 36 N LIG 1 2.868 4.059 2.667 0.00 0.00 -0.108 NA ENDBRANCH 26 31 ENDBRANCH 5 25 TORSDOF 6