REMARK Name = BDB062251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.730 -0.627 1.501 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.987 -1.084 0.637 0.00 0.00 -0.291 N ATOM 3 H LIG 1 -3.273 -1.181 1.609 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.708 -0.698 0.316 0.00 0.00 +0.235 C ATOM 5 O LIG 1 -1.372 -0.467 -0.844 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.052 -1.184 -0.393 0.00 0.00 +0.303 C BRANCH 6 7 ATOM 7 P LIG 1 -4.918 -2.747 -0.142 0.00 0.00 +0.365 P ATOM 8 O LIG 1 -5.310 -3.040 1.277 0.00 0.00 -0.256 OA BRANCH 7 9 ATOM 9 O LIG 1 -6.142 -2.742 -1.190 0.00 0.00 -0.307 OA BRANCH 9 10 ATOM 10 C LIG 1 -7.090 -3.791 -1.070 0.00 0.00 +0.167 C ATOM 11 C LIG 1 -8.034 -3.729 -2.252 0.00 0.00 +0.034 C ENDBRANCH 9 10 ENDBRANCH 7 9 BRANCH 7 12 ATOM 12 O LIG 1 -3.959 -3.884 -0.780 0.00 0.00 -0.307 OA BRANCH 12 14 ATOM 13 C LIG 1 -2.402 -5.669 -0.535 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -2.810 -4.290 -0.057 0.00 0.00 +0.167 C ENDBRANCH 12 14 ENDBRANCH 7 12 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 P LIG 1 -5.029 0.336 -0.338 0.00 0.00 +0.365 P ATOM 16 O LIG 1 -4.253 1.619 -0.414 0.00 0.00 -0.256 OA BRANCH 15 17 ATOM 17 O LIG 1 -5.872 0.201 1.033 0.00 0.00 -0.307 OA BRANCH 17 18 ATOM 18 C LIG 1 -6.723 1.282 1.377 0.00 0.00 +0.167 C ATOM 19 C LIG 1 -7.495 0.909 2.625 0.00 0.00 +0.034 C ENDBRANCH 17 18 ENDBRANCH 15 17 BRANCH 15 20 ATOM 20 O LIG 1 -6.166 0.207 -1.473 0.00 0.00 -0.307 OA BRANCH 20 21 ATOM 21 C LIG 1 -5.780 0.453 -2.815 0.00 0.00 +0.167 C ATOM 22 C LIG 1 -6.967 0.193 -3.719 0.00 0.00 +0.034 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 0.628 -0.729 0.984 0.00 0.00 -0.300 N ATOM 24 H LIG 1 0.788 -0.320 0.069 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 1.670 -1.149 1.762 0.00 0.00 +0.238 C ATOM 26 O LIG 1 1.543 -1.550 2.912 0.00 0.00 -0.271 OA BRANCH 25 27 ATOM 27 C LIG 1 2.978 -1.063 1.070 0.00 0.00 +0.068 C ATOM 28 C LIG 1 4.097 -1.445 1.705 0.00 0.00 +0.013 C BRANCH 28 29 ATOM 29 C LIG 1 5.432 -1.417 1.094 0.00 0.00 -0.025 A ATOM 30 C LIG 1 6.343 -2.429 1.413 0.00 0.00 +0.008 A ATOM 31 C LIG 1 7.632 -2.429 0.866 0.00 0.00 +0.009 A ATOM 32 C LIG 1 8.050 -1.409 -0.003 0.00 0.00 -0.018 A ATOM 33 C LIG 1 7.136 -0.388 -0.302 0.00 0.00 +0.009 A ATOM 34 C LIG 1 5.846 -0.387 0.242 0.00 0.00 +0.008 A BRANCH 32 35 ATOM 35 C LIG 1 9.405 -1.410 -0.580 0.00 0.00 -0.018 A ATOM 36 C LIG 1 10.244 -0.289 -0.461 0.00 0.00 +0.008 A ATOM 37 C LIG 1 11.529 -0.288 -1.010 0.00 0.00 +0.001 A ATOM 38 C LIG 1 11.998 -1.409 -1.689 0.00 0.00 +0.000 A ATOM 39 C LIG 1 11.183 -2.531 -1.819 0.00 0.00 +0.001 A ATOM 40 C LIG 1 9.899 -2.531 -1.269 0.00 0.00 +0.008 A ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 41 ATOM 41 C LIG 1 -0.967 0.613 2.382 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 -0.369 1.897 1.850 0.00 0.00 -0.045 A ATOM 43 C LIG 1 0.855 2.361 2.346 0.00 0.00 +0.004 A ATOM 44 C LIG 1 1.424 3.538 1.851 0.00 0.00 +0.009 A ATOM 45 C LIG 1 0.787 4.285 0.849 0.00 0.00 -0.018 A ATOM 46 C LIG 1 -0.438 3.810 0.358 0.00 0.00 +0.009 A ATOM 47 C LIG 1 -1.010 2.633 0.851 0.00 0.00 +0.004 A BRANCH 45 48 ATOM 48 C LIG 1 1.383 5.527 0.332 0.00 0.00 -0.018 A ATOM 49 C LIG 1 2.694 5.548 -0.174 0.00 0.00 +0.008 A ATOM 50 C LIG 1 3.259 6.729 -0.662 0.00 0.00 +0.001 A ATOM 51 C LIG 1 2.523 7.911 -0.652 0.00 0.00 +0.000 A ATOM 52 C LIG 1 1.222 7.913 -0.154 0.00 0.00 +0.001 A ATOM 53 C LIG 1 0.658 6.731 0.332 0.00 0.00 +0.008 A ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 19