REMARK Name = BDB000216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.692 -0.976 1.682 0.00 0.00 -0.254 N ATOM 2 H LIG 1 -3.196 -1.442 2.426 0.00 0.00 +0.158 HD ATOM 3 C LIG 1 -1.342 -0.962 1.926 0.00 0.00 +0.309 C ATOM 4 N LIG 1 -0.533 -0.711 0.853 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -0.959 -0.970 -0.020 0.00 0.00 +0.156 HD ATOM 6 O LIG 1 -0.967 -1.234 3.064 0.00 0.00 -0.252 OA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.865 -0.475 0.839 0.00 0.00 +0.043 A ATOM 8 C LIG 1 1.576 -0.496 -0.407 0.00 0.00 +0.007 A ATOM 9 C LIG 1 2.974 -0.229 -0.401 0.00 0.00 +0.026 A ATOM 10 C LIG 1 3.695 -0.269 -1.615 0.00 0.00 +0.012 A ATOM 11 C LIG 1 3.075 -0.549 -2.829 0.00 0.00 +0.001 A ATOM 12 C LIG 1 1.714 -0.799 -2.856 0.00 0.00 +0.001 A ATOM 13 C LIG 1 3.610 0.069 0.820 0.00 0.00 +0.128 A ATOM 14 C LIG 1 2.913 0.069 2.023 0.00 0.00 +0.048 A ATOM 15 C LIG 1 0.979 -0.775 -1.667 0.00 0.00 +0.010 A ATOM 16 C LIG 1 1.547 -0.186 2.028 0.00 0.00 +0.027 A BRANCH 13 17 ATOM 17 O LIG 1 4.962 0.313 0.883 0.00 0.00 -0.490 OA BRANCH 17 18 ATOM 18 C LIG 1 5.225 1.720 0.785 0.00 0.00 +0.244 C BRANCH 18 19 ATOM 19 C LIG 1 6.641 2.040 1.304 0.00 0.00 +0.125 C BRANCH 19 20 ATOM 20 N LIG 1 7.802 1.448 0.629 0.00 0.00 -0.295 NA ATOM 21 C LIG 1 7.920 1.779 -0.796 0.00 0.00 +0.112 C ATOM 22 C LIG 1 9.019 0.932 -1.454 0.00 0.00 +0.175 C ATOM 23 O LIG 1 8.719 -0.470 -1.454 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 7.861 -0.867 -0.375 0.00 0.00 +0.175 C ATOM 25 C LIG 1 7.998 0.010 0.880 0.00 0.00 +0.112 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 4 7 BRANCH 1 27 ATOM 26 N LIG 1 -4.778 -0.609 0.425 0.00 0.00 -0.218 N ATOM 27 C LIG 1 -3.400 -0.435 0.615 0.00 0.00 +0.130 A ATOM 28 C LIG 1 -3.000 0.354 -0.446 0.00 0.00 +0.069 A ATOM 29 C LIG 1 -4.091 0.387 -1.345 0.00 0.00 +0.071 A ATOM 30 N LIG 1 -5.131 -0.289 -0.848 0.00 0.00 -0.169 NA BRANCH 26 35 ATOM 31 C LIG 1 -8.904 -2.355 4.016 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -7.812 -1.923 3.083 0.00 0.00 -0.050 A ATOM 33 C LIG 1 -6.641 -1.346 3.586 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -5.632 -0.907 2.722 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -5.780 -1.050 1.337 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -6.975 -1.583 0.831 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -7.980 -2.020 1.699 0.00 0.00 +0.005 A ENDBRANCH 26 35 BRANCH 29 38 ATOM 38 C LIG 1 -4.191 1.044 -2.713 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -4.637 0.013 -3.772 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -2.838 1.629 -3.168 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -5.219 2.192 -2.668 0.00 0.00 +0.017 C ENDBRANCH 29 38 ENDBRANCH 1 27 TORSDOF 8