REMARK Name = BDB051232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.687 1.160 -1.052 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -0.662 0.818 -0.929 0.00 0.00 +0.034 A ATOM 3 C LIG 1 -1.542 1.568 -0.109 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -2.896 1.171 0.016 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -3.413 0.076 -0.682 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.565 -0.629 -1.529 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -1.053 2.794 0.675 0.00 0.00 -0.007 C ATOM 8 C LIG 1 -0.969 2.433 2.174 0.00 0.00 +0.016 C ATOM 9 C LIG 1 -2.004 4.003 0.515 0.00 0.00 +0.016 C ATOM 10 C LIG 1 0.327 3.243 0.158 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -1.219 -0.259 -1.646 0.00 0.00 +0.024 A ATOM 12 C LIG 1 1.244 2.052 -0.034 0.00 0.00 +0.106 C ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 -4.858 -0.291 -0.512 0.00 0.00 +0.117 C ATOM 14 N LIG 1 -5.671 0.591 -0.000 0.00 0.00 -0.084 NA BRANCH 13 15 ATOM 15 C LIG 1 -5.291 -1.648 -0.936 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.100 -1.789 -2.067 0.00 0.00 +0.010 A ATOM 17 C LIG 1 -6.490 -3.063 -2.477 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -6.074 -4.186 -1.757 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.271 -4.038 -0.623 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -4.877 -2.767 -0.208 0.00 0.00 +0.010 A ENDBRANCH 13 15 BRANCH 14 21 ATOM 21 O LIG 1 -6.974 0.085 0.143 0.00 0.00 -0.389 OA BRANCH 21 22 ATOM 22 C LIG 1 -7.817 1.115 0.661 0.00 0.00 +0.298 C BRANCH 22 23 ATOM 23 C LIG 1 -9.229 0.606 0.825 0.00 0.00 -0.008 A ATOM 24 C LIG 1 -9.812 -0.236 -0.135 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -11.130 -0.673 0.009 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -11.885 -0.265 1.107 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.323 0.581 2.061 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -10.004 1.019 1.918 0.00 0.00 +0.007 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 5 13 BRANCH 1 29 ATOM 29 C LIG 1 1.666 0.299 -1.743 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 2.102 -0.915 -0.905 0.00 0.00 +0.248 C BRANCH 30 31 ATOM 31 O LIG 1 2.970 -0.552 0.174 0.00 0.00 -0.490 OA BRANCH 31 35 ATOM 32 C LIG 1 7.077 0.061 -0.269 0.00 0.00 -0.044 A ATOM 33 C LIG 1 6.332 -0.328 -1.389 0.00 0.00 +0.007 A ATOM 34 C LIG 1 4.954 -0.548 -1.289 0.00 0.00 +0.046 A ATOM 35 C LIG 1 4.302 -0.377 -0.070 0.00 0.00 +0.121 A ATOM 36 C LIG 1 5.043 0.019 1.046 0.00 0.00 +0.046 A ATOM 37 C LIG 1 6.418 0.240 0.951 0.00 0.00 +0.007 A BRANCH 32 38 ATOM 38 C LIG 1 8.571 0.258 -0.371 0.00 0.00 +0.078 C BRANCH 38 39 ATOM 39 C LIG 1 9.387 -0.866 0.290 0.00 0.00 +0.230 C BRANCH 39 40 ATOM 40 C LIG 1 9.381 -2.107 -0.626 0.00 0.00 +0.334 C ATOM 41 O LIG 1 10.307 -2.448 -1.348 0.00 0.00 -0.248 OA BRANCH 40 42 ATOM 42 O LIG 1 8.242 -2.840 -0.553 0.00 0.00 -0.479 OA ATOM 43 H LIG 1 7.549 -2.468 0.029 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 BRANCH 39 44 ATOM 44 O LIG 1 10.688 -0.323 0.534 0.00 0.00 -0.365 OA BRANCH 44 46 ATOM 45 C LIG 1 12.838 -0.466 1.556 0.00 0.00 +0.034 C ATOM 46 C LIG 1 11.507 -1.161 1.348 0.00 0.00 +0.157 C ENDBRANCH 44 46 ENDBRANCH 39 44 ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 15