REMARK Name = BDB055268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.044 -0.886 -1.529 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.391 -1.048 -0.783 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.191 0.072 -0.801 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.902 0.856 -1.375 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.713 -2.089 -0.214 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.514 0.188 -0.174 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 3.546 -0.130 1.339 0.00 0.00 +0.062 C BRANCH 7 8 ATOM 8 C LIG 1 2.668 0.771 2.162 0.00 0.00 -0.021 A ATOM 9 C LIG 1 2.819 2.183 2.360 0.00 0.00 +0.003 A ATOM 10 C LIG 1 1.770 2.607 3.177 0.00 0.00 +0.047 A ATOM 11 C LIG 1 1.580 3.945 3.542 0.00 0.00 +0.026 A ATOM 12 C LIG 1 2.505 4.880 3.069 0.00 0.00 +0.002 A ATOM 13 C LIG 1 3.580 4.488 2.274 0.00 0.00 +0.001 A ATOM 14 N LIG 1 1.055 1.487 3.523 0.00 0.00 -0.360 N ATOM 15 H LIG 1 0.255 1.494 4.141 0.00 0.00 +0.165 HD ATOM 16 C LIG 1 3.752 3.146 1.917 0.00 0.00 +0.010 A ATOM 17 C LIG 1 1.567 0.382 2.899 0.00 0.00 +0.087 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 4.681 -0.468 -0.977 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 5.853 0.308 -0.672 0.00 0.00 -0.387 OA ATOM 20 H LIG 1 6.383 0.381 -1.490 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 4.956 -1.977 -0.723 0.00 0.00 +0.145 C BRANCH 21 22 ATOM 22 O LIG 1 3.955 -2.761 -1.360 0.00 0.00 -0.389 OA ATOM 23 H LIG 1 3.163 -2.755 -0.779 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 6.324 -2.416 -1.291 0.00 0.00 +0.037 C BRANCH 24 25 ATOM 25 C LIG 1 6.760 -3.876 -1.032 0.00 0.00 -0.015 C ATOM 26 C LIG 1 6.833 -4.204 0.460 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.915 -4.916 -1.765 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 6 18 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 -0.662 0.181 -0.809 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -0.108 0.830 -0.259 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -2.024 0.134 -0.594 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -2.748 -0.728 -1.089 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.572 1.244 0.327 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 N LIG 1 -4.006 1.365 0.141 0.00 0.00 -0.270 N ATOM 34 H LIG 1 -4.556 0.518 0.225 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 -4.516 2.222 -0.788 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -3.897 3.130 -1.319 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -5.799 1.878 -1.030 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -6.584 2.589 -2.022 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -6.804 4.049 -1.615 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -5.955 2.479 -3.416 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -7.941 1.869 -2.034 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -2.192 1.056 1.804 0.00 0.00 +0.035 C BRANCH 42 43 ATOM 43 C LIG 1 -2.977 0.011 2.633 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -2.697 -1.438 2.207 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -3.388 -2.457 3.113 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -3.043 -2.244 4.581 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -3.352 -0.817 5.014 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -2.634 0.196 4.127 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 0.233 -0.576 -3.043 0.00 0.00 +0.015 C ATOM 50 C LIG 1 1.075 -1.678 -3.705 0.00 0.00 +0.010 C BRANCH 49 52 ATOM 51 C LIG 1 -1.013 -0.063 -5.245 0.00 0.00 +0.004 C ATOM 52 C LIG 1 -1.124 -0.413 -3.766 0.00 0.00 +0.002 C ENDBRANCH 49 52 ENDBRANCH 1 49 TORSDOF 19