REMARK Name = BDB002939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.878 0.105 1.270 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -3.574 0.131 0.040 0.00 0.00 +0.074 A ATOM 3 C LIG 1 -2.835 0.067 -1.145 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.439 -0.013 -1.119 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.740 -0.025 0.095 0.00 0.00 -0.014 A ATOM 6 C LIG 1 -1.480 0.031 1.289 0.00 0.00 +0.056 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.729 -0.101 0.120 0.00 0.00 -0.014 A ATOM 8 C LIG 1 1.492 0.896 0.750 0.00 0.00 +0.056 A ATOM 9 C LIG 1 2.891 0.826 0.778 0.00 0.00 +0.142 A ATOM 10 C LIG 1 3.562 -0.258 0.169 0.00 0.00 +0.074 A ATOM 11 C LIG 1 2.799 -1.250 -0.453 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.403 -1.174 -0.478 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 O LIG 1 3.710 1.757 1.375 0.00 0.00 -0.493 OA ATOM 14 C LIG 1 3.089 2.887 1.973 0.00 0.00 +0.277 C ENDBRANCH 9 13 BRANCH 10 15 ATOM 15 N LIG 1 4.973 -0.279 0.186 0.00 0.00 -0.311 N ATOM 16 H LIG 1 5.349 0.301 0.945 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 5.956 -0.897 -0.611 0.00 0.00 +0.046 A ATOM 18 C LIG 1 7.242 -1.184 -0.094 0.00 0.00 +0.080 A ATOM 19 C LIG 1 8.194 -1.859 -0.881 0.00 0.00 +0.017 A ATOM 20 C LIG 1 7.886 -2.252 -2.182 0.00 0.00 +0.001 A ATOM 21 C LIG 1 6.631 -1.968 -2.706 0.00 0.00 +0.002 A ATOM 22 C LIG 1 5.680 -1.300 -1.928 0.00 0.00 +0.024 A BRANCH 18 23 ATOM 23 C LIG 1 7.607 -0.750 1.282 0.00 0.00 +0.339 C ATOM 24 O LIG 1 7.003 0.054 1.970 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 8.722 -1.348 1.745 0.00 0.00 -0.477 OA ATOM 26 H LIG 1 8.823 -0.981 2.648 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 18 23 ENDBRANCH 15 17 ENDBRANCH 10 15 ENDBRANCH 5 7 BRANCH 1 28 ATOM 27 C LIG 1 -3.034 0.052 3.654 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -3.675 0.158 2.391 0.00 0.00 -0.493 OA ENDBRANCH 1 28 BRANCH 2 29 ATOM 29 N LIG 1 -4.980 0.248 0.057 0.00 0.00 -0.311 N ATOM 30 H LIG 1 -5.372 -0.057 0.956 0.00 0.00 +0.152 HD BRANCH 29 31 ATOM 31 C LIG 1 -5.939 0.708 -0.867 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -7.278 0.254 -0.817 0.00 0.00 +0.080 A ATOM 33 C LIG 1 -8.210 0.672 -1.785 0.00 0.00 +0.017 A ATOM 34 C LIG 1 -7.830 1.542 -2.804 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.521 2.005 -2.860 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.590 1.591 -1.903 0.00 0.00 +0.024 A BRANCH 32 37 ATOM 37 C LIG 1 -7.718 -0.653 0.277 0.00 0.00 +0.339 C ATOM 38 O LIG 1 -7.116 -0.882 1.312 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 -8.903 -1.243 0.029 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 -9.048 -1.810 0.815 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 29 31 ENDBRANCH 2 29 TORSDOF 11