REMARK Name = BDB000319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.188 1.273 2.545 0.00 0.00 +0.142 C ATOM 2 C LIG 1 -2.646 -0.146 2.233 0.00 0.00 +0.079 C ATOM 3 C LIG 1 -3.670 -1.024 1.469 0.00 0.00 +0.142 C ATOM 4 C LIG 1 -5.069 -0.916 2.106 0.00 0.00 +0.113 C ATOM 5 N LIG 1 -5.547 0.461 2.232 0.00 0.00 -0.311 NA ATOM 6 H LIG 1 -5.607 0.888 1.308 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -4.631 1.218 3.083 0.00 0.00 +0.113 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.318 -0.033 1.477 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -1.243 0.461 0.166 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.012 0.560 -0.486 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.167 0.180 0.155 0.00 0.00 +0.121 A ATOM 12 C LIG 1 1.103 -0.301 1.460 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.128 -0.407 2.114 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 2.301 0.328 -0.596 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 3.535 -0.025 0.028 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 4.678 0.175 -0.961 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 4.815 1.630 -1.403 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 5.864 1.811 -2.358 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 7.183 1.727 -1.805 0.00 0.00 +0.198 C BRANCH 19 20 ATOM 20 C LIG 1 7.834 0.389 -2.084 0.00 0.00 +0.020 A ATOM 21 C LIG 1 8.770 -0.163 -1.188 0.00 0.00 +0.125 A ATOM 22 C LIG 1 9.377 -1.387 -1.489 0.00 0.00 +0.046 A ATOM 23 C LIG 1 9.069 -2.058 -2.676 0.00 0.00 +0.004 A ATOM 24 C LIG 1 8.158 -1.511 -3.571 0.00 0.00 +0.001 A ATOM 25 C LIG 1 7.550 -0.292 -3.281 0.00 0.00 +0.009 A BRANCH 21 26 ATOM 26 O LIG 1 9.018 0.568 -0.054 0.00 0.00 -0.495 OA ATOM 27 C LIG 1 9.949 0.037 0.881 0.00 0.00 +0.277 C ENDBRANCH 21 26 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 3 28 ATOM 28 O LIG 1 -3.295 -2.412 1.557 0.00 0.00 -0.370 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.714 -2.950 0.371 0.00 0.00 +0.195 C BRANCH 29 30 ATOM 30 C LIG 1 -3.750 -3.169 -0.703 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -4.914 -3.896 -0.423 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -5.902 -4.089 -1.398 0.00 0.00 -0.014 A ATOM 33 C LIG 1 -5.723 -3.550 -2.695 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -6.748 -3.757 -3.645 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -7.907 -4.469 -3.327 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.067 -4.996 -2.051 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -4.531 -2.837 -2.986 0.00 0.00 +0.128 A ATOM 38 C LIG 1 -7.071 -4.806 -1.093 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -3.563 -2.651 -1.991 0.00 0.00 +0.052 A BRANCH 37 40 ATOM 40 O LIG 1 -4.417 -2.344 -4.265 0.00 0.00 -0.494 OA ATOM 41 C LIG 1 -3.146 -1.834 -4.660 0.00 0.00 +0.277 C ENDBRANCH 37 40 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 3 28 BRANCH 1 42 ATOM 42 O LIG 1 -2.358 1.860 3.563 0.00 0.00 -0.372 OA BRANCH 42 43 ATOM 43 C LIG 1 -2.244 3.286 3.477 0.00 0.00 +0.193 C BRANCH 43 44 ATOM 44 C LIG 1 -1.000 3.684 2.665 0.00 0.00 +0.166 C BRANCH 44 45 ATOM 45 O LIG 1 0.189 3.398 3.421 0.00 0.00 -0.387 OA ATOM 46 H LIG 1 0.167 4.003 4.188 0.00 0.00 +0.210 HD ENDBRANCH 44 45 BRANCH 44 47 ATOM 47 C LIG 1 -1.000 5.177 2.323 0.00 0.00 +0.193 C BRANCH 47 49 ATOM 48 C LIG 1 -1.057 7.335 3.277 0.00 0.00 +0.194 C ATOM 49 O LIG 1 -1.090 5.936 3.536 0.00 0.00 -0.380 OA ENDBRANCH 47 49 ENDBRANCH 44 47 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 19