REMARK Name = BDB048882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.649 -1.633 0.494 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.776 -0.746 0.747 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.581 0.018 1.383 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 2.687 -0.466 -0.256 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.707 -1.067 -1.330 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.649 0.700 0.074 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 4.802 0.590 -0.805 0.00 0.00 -0.303 N ATOM 8 H LIG 1 4.636 0.569 -1.812 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 5.948 -0.081 -0.434 0.00 0.00 +0.231 C ATOM 10 O LIG 1 6.191 -0.406 0.725 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 6.872 -0.416 -1.626 0.00 0.00 +0.144 C BRANCH 11 12 ATOM 12 N LIG 1 6.609 0.532 -2.751 0.00 0.00 -0.320 NA ATOM 13 H LIG 1 7.010 1.436 -2.501 0.00 0.00 +0.119 HD ATOM 14 H LIG 1 7.181 0.196 -3.535 0.00 0.00 +0.119 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 8.335 -0.425 -1.150 0.00 0.00 +0.084 C BRANCH 15 16 ATOM 16 C LIG 1 9.332 -0.677 -2.233 0.00 0.00 +0.061 A ATOM 17 N LIG 1 9.036 -1.482 -3.309 0.00 0.00 -0.241 NA ATOM 18 C LIG 1 10.115 -1.484 -4.058 0.00 0.00 +0.196 A ATOM 19 N LIG 1 11.102 -0.715 -3.514 0.00 0.00 -0.351 N ATOM 20 H LIG 1 12.021 -0.565 -3.906 0.00 0.00 +0.166 HD ATOM 21 C LIG 1 10.616 -0.185 -2.351 0.00 0.00 +0.107 A ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 2.925 2.042 -0.126 0.00 0.00 +0.034 C BRANCH 22 23 ATOM 23 C LIG 1 3.518 3.252 0.626 0.00 0.00 -0.015 C ATOM 24 C LIG 1 4.970 3.548 0.255 0.00 0.00 +0.007 C ATOM 25 C LIG 1 3.373 3.114 2.143 0.00 0.00 +0.007 C ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 26 N LIG 1 -1.552 -1.491 -0.607 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -1.581 -2.493 -0.453 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -0.558 -0.783 0.037 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -0.625 0.430 0.238 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -2.836 -0.865 -0.927 0.00 0.00 +0.161 C BRANCH 30 33 ATOM 31 N LIG 1 -4.773 -0.237 0.464 0.00 0.00 -0.301 N ATOM 32 H LIG 1 -4.968 0.423 -0.280 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -3.792 -1.177 0.247 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -3.686 -2.199 0.926 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -5.868 -0.482 1.408 0.00 0.00 +0.186 C BRANCH 35 36 ATOM 36 C LIG 1 -7.033 -1.174 0.688 0.00 0.00 +0.328 C ATOM 37 O LIG 1 -7.134 -1.299 -0.527 0.00 0.00 -0.249 OA BRANCH 36 39 ATOM 38 C LIG 1 -9.051 -2.321 1.009 0.00 0.00 +0.280 C ATOM 39 O LIG 1 -7.947 -1.628 1.595 0.00 0.00 -0.467 OA ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 C LIG 1 -6.321 0.808 2.110 0.00 0.00 +0.069 C BRANCH 40 41 ATOM 41 C LIG 1 -6.720 1.931 1.177 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -5.778 2.896 0.790 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -6.133 3.923 -0.085 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.434 3.997 -0.579 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -8.378 3.045 -0.201 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -8.025 2.017 0.675 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 31 35 ENDBRANCH 30 33 BRANCH 30 47 ATOM 47 C LIG 1 -3.349 -1.356 -2.299 0.00 0.00 +0.012 C ATOM 48 C LIG 1 -3.877 -2.793 -2.281 0.00 0.00 +0.009 C ATOM 49 C LIG 1 -4.405 -0.418 -2.890 0.00 0.00 +0.009 C ENDBRANCH 30 47 ENDBRANCH 26 30 ENDBRANCH 1 28 BRANCH 1 50 ATOM 50 C LIG 1 0.332 -2.569 1.673 0.00 0.00 +0.034 C BRANCH 50 51 ATOM 51 C LIG 1 0.191 -2.010 3.107 0.00 0.00 -0.015 C ATOM 52 C LIG 1 1.530 -1.657 3.759 0.00 0.00 +0.007 C ATOM 53 C LIG 1 -0.795 -0.854 3.239 0.00 0.00 +0.007 C ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 20