REMARK Name = BDB044386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.210 0.312 -1.627 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.211 -0.209 -1.643 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.215 0.456 -2.423 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.012 -0.394 -0.995 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.909 -1.076 0.031 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.486 -0.634 -1.067 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.002 0.428 -0.046 0.00 0.00 +0.160 C BRANCH 7 8 ATOM 8 O LIG 1 -2.945 0.837 0.837 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 -2.524 0.006 1.143 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -5.154 -0.083 0.836 0.00 0.00 +0.193 C BRANCH 10 11 ATOM 11 O LIG 1 -4.724 -1.244 1.553 0.00 0.00 -0.377 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.769 -1.816 2.339 0.00 0.00 +0.163 C BRANCH 12 14 ATOM 13 C LIG 1 -4.439 -1.572 4.482 0.00 0.00 +0.009 C ATOM 14 C LIG 1 -5.166 -2.556 3.550 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -4.205 -3.667 3.111 0.00 0.00 +0.009 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -4.515 -0.886 -2.183 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 -4.369 -2.250 -2.894 0.00 0.00 -0.015 C ATOM 18 C LIG 1 -5.549 -2.445 -3.857 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -3.052 -2.406 -3.661 0.00 0.00 +0.007 C ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 1.335 0.049 -0.712 0.00 0.00 -0.302 N ATOM 21 H LIG 1 1.278 -0.834 -0.215 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 2.016 1.082 -0.101 0.00 0.00 +0.234 C ATOM 23 O LIG 1 1.895 2.263 -0.438 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 2.911 0.645 1.078 0.00 0.00 +0.166 C BRANCH 24 25 ATOM 25 N LIG 1 3.899 1.699 1.300 0.00 0.00 -0.269 N ATOM 26 H LIG 1 3.550 2.630 1.489 0.00 0.00 +0.153 HD ATOM 27 C LIG 1 5.073 1.698 0.608 0.00 0.00 +0.401 C ATOM 28 O LIG 1 5.519 0.741 -0.010 0.00 0.00 -0.226 OA BRANCH 27 29 ATOM 29 O LIG 1 5.634 2.922 0.702 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 6.862 3.229 -0.010 0.00 0.00 +0.107 C ATOM 31 C LIG 1 8.035 2.372 0.486 0.00 0.00 +0.055 C ATOM 32 C LIG 1 6.662 3.112 -1.530 0.00 0.00 +0.055 C ATOM 33 C LIG 1 7.156 4.706 0.320 0.00 0.00 +0.055 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 2.018 0.422 2.313 0.00 0.00 +0.067 C BRANCH 34 35 ATOM 35 C LIG 1 2.659 -0.116 3.579 0.00 0.00 -0.045 A ATOM 36 C LIG 1 1.886 -0.126 4.756 0.00 0.00 +0.004 A ATOM 37 C LIG 1 2.407 -0.613 5.956 0.00 0.00 +0.000 A ATOM 38 C LIG 1 3.706 -1.110 5.997 0.00 0.00 +0.000 A ATOM 39 C LIG 1 4.479 -1.122 4.838 0.00 0.00 +0.000 A ATOM 40 C LIG 1 3.960 -0.631 3.636 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 22 24 ENDBRANCH 1 20 BRANCH 1 41 ATOM 41 C LIG 1 0.511 -0.230 -3.029 0.00 0.00 +0.088 C BRANCH 41 42 ATOM 42 C LIG 1 -0.193 0.505 -4.125 0.00 0.00 +0.061 A ATOM 43 N LIG 1 -1.446 1.061 -3.940 0.00 0.00 -0.241 NA ATOM 44 C LIG 1 -1.751 1.628 -5.085 0.00 0.00 +0.196 A ATOM 45 N LIG 1 -0.757 1.456 -6.011 0.00 0.00 -0.351 N ATOM 46 H LIG 1 -0.753 1.815 -6.954 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 0.241 0.734 -5.416 0.00 0.00 +0.107 A ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 19