REMARK Name = BDB044645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.079 -1.238 1.413 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.883 0.402 1.062 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.376 -0.377 0.625 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.706 0.134 1.723 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.177 0.940 2.490 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.632 1.633 1.293 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -3.420 2.057 0.037 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -2.579 2.768 -1.056 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -1.440 1.931 -1.650 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.935 0.718 -2.440 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.221 0.988 -3.223 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.435 2.473 -3.483 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.501 3.286 -2.186 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.528 1.490 2.543 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 P LIG 1 -4.909 0.346 2.297 0.00 0.00 +0.362 P ATOM 16 O LIG 1 -4.509 -0.922 1.593 0.00 0.00 -0.256 OA BRANCH 15 17 ATOM 17 O LIG 1 -6.103 1.122 1.538 0.00 0.00 -0.309 OA ATOM 18 C LIG 1 -6.710 2.257 2.120 0.00 0.00 +0.204 C ENDBRANCH 15 17 BRANCH 15 20 ATOM 19 C LIG 1 -6.449 -0.970 3.898 0.00 0.00 +0.204 C ATOM 20 O LIG 1 -5.507 0.077 3.775 0.00 0.00 -0.309 OA ENDBRANCH 15 20 ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 O LIG 1 -3.993 2.776 2.993 0.00 0.00 -0.378 OA ATOM 22 H LIG 1 -3.210 3.260 3.313 0.00 0.00 +0.211 HD ENDBRANCH 14 21 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 1.327 -0.954 1.124 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.848 -0.523 1.879 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 1.728 -0.669 -0.166 0.00 0.00 +0.234 C ATOM 26 O LIG 1 1.004 -0.839 -1.146 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.131 -0.044 -0.275 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 3.678 -0.406 -1.574 0.00 0.00 -0.269 N ATOM 29 H LIG 1 3.159 -0.133 -2.399 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 4.372 -1.565 -1.736 0.00 0.00 +0.401 C ATOM 31 O LIG 1 4.789 -2.262 -0.826 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 4.495 -1.815 -3.059 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 5.173 -3.009 -3.526 0.00 0.00 +0.107 C ATOM 34 C LIG 1 6.647 -3.014 -3.107 0.00 0.00 +0.055 C ATOM 35 C LIG 1 4.443 -4.277 -3.071 0.00 0.00 +0.055 C ATOM 36 C LIG 1 5.099 -2.925 -5.059 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 2.986 1.476 -0.106 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 4.312 2.178 0.064 0.00 0.00 -0.045 A ATOM 39 C LIG 1 4.891 2.301 1.335 0.00 0.00 +0.004 A ATOM 40 C LIG 1 6.123 2.938 1.491 0.00 0.00 +0.000 A ATOM 41 C LIG 1 6.788 3.454 0.381 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.223 3.334 -0.887 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.991 2.698 -1.046 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 -0.187 -2.170 2.626 0.00 0.00 +0.034 C BRANCH 44 45 ATOM 45 C LIG 1 -1.620 -2.612 2.978 0.00 0.00 -0.015 C ATOM 46 C LIG 1 -2.250 -3.466 1.876 0.00 0.00 +0.007 C ATOM 47 C LIG 1 -1.612 -3.398 4.292 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 18