REMARK Name = BDB032107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.871 -3.293 2.107 0.00 0.00 +0.035 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -3.719 -1.709 -0.846 0.00 0.00 -0.018 A ATOM 3 C LIG 1 -3.171 -1.922 0.430 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.480 -3.104 0.740 0.00 0.00 -0.047 A ATOM 5 C LIG 1 -2.353 -4.092 -0.244 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -2.893 -3.897 -1.514 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.567 -2.712 -1.814 0.00 0.00 +0.008 A BRANCH 2 12 ATOM 8 C LIG 1 -6.309 1.042 -0.829 0.00 0.00 +0.125 A ATOM 9 C LIG 1 -5.777 1.953 -1.750 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -4.550 1.657 -2.358 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -3.883 0.465 -2.062 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -4.424 -0.461 -1.156 0.00 0.00 -0.014 A ATOM 13 C LIG 1 -5.652 -0.161 -0.550 0.00 0.00 +0.054 A BRANCH 8 14 ATOM 14 O LIG 1 -7.529 1.322 -0.269 0.00 0.00 -0.492 OA BRANCH 14 16 ATOM 15 C LIG 1 -8.475 0.493 1.777 0.00 0.00 +0.048 C ATOM 16 C LIG 1 -7.464 1.442 1.160 0.00 0.00 +0.225 C ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 9 17 ATOM 17 C LIG 1 -6.504 3.235 -2.076 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 -6.556 4.219 -0.923 0.00 0.00 +0.309 C ATOM 19 O LIG 1 -5.761 4.276 0.004 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -7.579 5.106 -1.035 0.00 0.00 -0.480 OA ATOM 21 H LIG 1 -8.158 4.950 -1.806 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 9 17 ENDBRANCH 2 12 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 -0.339 -3.308 2.108 0.00 0.00 +0.012 C BRANCH 22 23 ATOM 23 C LIG 1 0.274 -2.006 1.590 0.00 0.00 +0.077 C BRANCH 23 24 ATOM 24 C LIG 1 1.759 -2.010 1.815 0.00 0.00 +0.134 A ATOM 25 N LIG 1 2.322 -1.576 2.959 0.00 0.00 -0.280 N ATOM 26 C LIG 1 3.680 -1.714 2.783 0.00 0.00 +0.347 A ATOM 27 O LIG 1 4.563 -1.373 3.555 0.00 0.00 -0.245 OA ATOM 28 N LIG 1 3.828 -2.306 1.531 0.00 0.00 -0.209 N ATOM 29 N LIG 1 2.599 -2.466 0.930 0.00 0.00 -0.153 NA BRANCH 25 30 ATOM 30 C LIG 1 1.722 -0.924 4.106 0.00 0.00 +0.125 C ATOM 31 C LIG 1 1.643 0.583 3.916 0.00 0.00 +0.027 C ENDBRANCH 25 30 BRANCH 28 32 ATOM 32 C LIG 1 5.077 -2.519 0.845 0.00 0.00 +0.184 C BRANCH 32 33 ATOM 33 C LIG 1 5.490 -1.320 0.027 0.00 0.00 -0.026 A ATOM 34 C LIG 1 5.013 -1.148 -1.274 0.00 0.00 +0.006 A ATOM 35 C LIG 1 5.382 -0.026 -2.024 0.00 0.00 +0.004 A ATOM 36 C LIG 1 6.235 0.964 -1.500 0.00 0.00 -0.042 A ATOM 37 C LIG 1 6.693 0.785 -0.185 0.00 0.00 +0.004 A ATOM 38 C LIG 1 6.322 -0.336 0.569 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 6.613 2.187 -2.353 0.00 0.00 -0.013 C ATOM 40 C LIG 1 7.598 3.154 -1.658 0.00 0.00 +0.015 C ATOM 41 C LIG 1 7.282 1.725 -3.667 0.00 0.00 +0.015 C ATOM 42 C LIG 1 5.339 2.991 -2.689 0.00 0.00 +0.015 C ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 14