REMARK Name = BDB043750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.014 0.093 -1.819 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.112 -1.052 -1.387 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.833 -1.620 -2.178 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.317 0.029 -1.058 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.665 0.895 -0.255 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.511 -1.131 -0.961 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.910 -2.601 -0.704 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.276 -3.327 0.505 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.772 -2.764 1.848 0.00 0.00 +0.003 C ATOM 10 C LIG 1 1.876 -3.123 3.036 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.114 -4.422 2.815 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.229 -4.367 1.567 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.748 -3.407 0.491 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.401 -0.499 -2.074 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 2.850 0.737 -2.548 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 2.723 1.333 -1.776 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.864 -0.270 -1.718 0.00 0.00 +0.160 C BRANCH 17 18 ATOM 18 P LIG 1 5.146 0.882 -0.388 0.00 0.00 +0.335 P ATOM 19 O LIG 1 4.300 2.117 -0.424 0.00 0.00 -0.258 OA BRANCH 18 20 ATOM 20 O LIG 1 6.736 1.160 -0.436 0.00 0.00 -0.308 OA BRANCH 20 21 ATOM 21 C LIG 1 7.184 2.209 -1.279 0.00 0.00 +0.170 C BRANCH 21 22 ATOM 22 C LIG 1 8.702 2.161 -1.414 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 9.215 1.056 -2.343 0.00 0.00 -0.001 C ATOM 24 C LIG 1 9.021 -0.354 -1.805 0.00 0.00 +0.004 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 BRANCH 18 25 ATOM 25 O LIG 1 4.990 0.016 0.964 0.00 0.00 -0.308 OA BRANCH 25 26 ATOM 26 C LIG 1 5.429 0.631 2.170 0.00 0.00 +0.170 C BRANCH 26 27 ATOM 27 C LIG 1 4.405 0.430 3.281 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 28 C LIG 1 3.101 2.607 3.043 0.00 0.00 +0.004 C ATOM 29 C LIG 1 3.048 1.087 3.009 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 N LIG 1 -1.974 0.809 -0.986 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -1.698 1.730 -0.666 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -3.272 0.378 -0.835 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -3.674 -0.695 -1.288 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -4.196 1.346 -0.071 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 N LIG 1 -5.551 0.814 -0.123 0.00 0.00 -0.269 N ATOM 36 H LIG 1 -5.669 -0.157 -0.389 0.00 0.00 +0.153 HD ATOM 37 C LIG 1 -6.660 1.578 0.013 0.00 0.00 +0.401 C ATOM 38 O LIG 1 -6.654 2.774 0.257 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 -7.752 0.802 -0.167 0.00 0.00 -0.445 OA BRANCH 39 40 ATOM 40 C LIG 1 -9.084 1.373 -0.099 0.00 0.00 +0.107 C ATOM 41 C LIG 1 -9.383 1.927 1.299 0.00 0.00 +0.055 C ATOM 42 C LIG 1 -10.029 0.191 -0.370 0.00 0.00 +0.055 C ATOM 43 C LIG 1 -9.294 2.427 -1.191 0.00 0.00 +0.055 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 44 ATOM 44 C LIG 1 -3.716 1.631 1.363 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C LIG 1 -3.569 0.408 2.243 0.00 0.00 -0.045 A ATOM 46 C LIG 1 -2.321 -0.210 2.403 0.00 0.00 +0.004 A ATOM 47 C LIG 1 -2.192 -1.343 3.207 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -3.305 -1.871 3.857 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -4.550 -1.264 3.708 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -4.681 -0.130 2.906 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 34 44 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 51 ATOM 51 C LIG 1 -0.766 0.796 -3.162 0.00 0.00 +0.088 C BRANCH 51 52 ATOM 52 C LIG 1 -2.002 0.946 -3.978 0.00 0.00 +0.061 A ATOM 53 N LIG 1 -2.778 2.079 -3.865 0.00 0.00 -0.241 NA ATOM 54 C LIG 1 -3.794 1.890 -4.673 0.00 0.00 +0.196 A ATOM 55 N LIG 1 -3.706 0.689 -5.315 0.00 0.00 -0.351 N ATOM 56 H LIG 1 -4.377 0.319 -5.973 0.00 0.00 +0.166 HD ATOM 57 C LIG 1 -2.560 0.075 -4.889 0.00 0.00 +0.107 A ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 25