REMARK Name = BDB010800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.163 -0.263 0.003 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -1.394 0.885 -0.197 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.903 2.118 0.180 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.031 3.128 -0.084 0.00 0.00 -0.212 NA ATOM 5 C LIG 1 0.013 2.564 -0.658 0.00 0.00 +0.116 A ATOM 6 N LIG 1 -3.110 2.311 0.732 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -3.788 1.165 0.866 0.00 0.00 +0.203 A ATOM 8 N LIG 1 -0.158 1.190 -0.735 0.00 0.00 -0.323 N ATOM 9 N LIG 1 -3.388 -0.075 0.535 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -5.132 1.297 1.469 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -5.584 2.517 1.804 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.100 3.394 1.695 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.804 2.351 2.329 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.529 3.234 2.756 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.106 1.012 2.309 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.973 0.349 1.735 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 C LIG 1 1.212 3.314 -1.149 0.00 0.00 +0.055 C ATOM 18 C LIG 1 0.851 4.570 -1.943 0.00 0.00 +0.011 C ATOM 19 C LIG 1 2.110 5.433 -1.890 0.00 0.00 +0.001 C ATOM 20 C LIG 1 2.916 4.939 -0.689 0.00 0.00 +0.001 C ATOM 21 C LIG 1 2.047 3.890 -0.007 0.00 0.00 +0.011 C ENDBRANCH 5 17 BRANCH 1 22 ATOM 22 N LIG 1 -1.741 -1.546 -0.320 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -0.751 -1.692 -0.186 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 -2.274 -2.974 1.602 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -2.552 -2.687 0.126 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 -2.221 -3.880 -0.784 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -0.819 -4.554 -0.740 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -1.526 -5.872 -1.122 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -2.806 -5.290 -0.485 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 8 30 ATOM 30 C LIG 1 0.770 0.264 -1.360 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 C LIG 1 2.045 -0.027 -0.543 0.00 0.00 +0.009 C ATOM 32 C LIG 1 2.918 -1.058 -1.268 0.00 0.00 +0.005 C ATOM 33 C LIG 1 4.276 -1.239 -0.581 0.00 0.00 +0.003 C ATOM 34 C LIG 1 4.218 -1.201 0.957 0.00 0.00 -0.014 C ATOM 35 C LIG 1 4.804 0.101 1.511 0.00 0.00 +0.007 C ATOM 36 C LIG 1 2.798 -1.442 1.473 0.00 0.00 +0.003 C ATOM 37 C LIG 1 1.765 -0.464 0.907 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 7