REMARK Name = BDB051135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.193 0.400 -0.573 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.440 0.572 0.200 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.421 0.107 -1.776 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.180 -0.339 -2.748 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.526 -0.091 -0.207 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.526 -1.645 -0.107 0.00 0.00 +0.137 C BRANCH 6 7 ATOM 7 O LIG 1 -0.509 -2.047 0.830 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 0.345 -2.031 0.341 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -2.853 -2.271 0.360 0.00 0.00 +0.064 C BRANCH 9 10 ATOM 10 C LIG 1 -3.353 -1.767 1.729 0.00 0.00 +0.120 C BRANCH 10 12 ATOM 11 C LIG 1 -5.105 -1.914 3.560 0.00 0.00 +0.010 C ATOM 12 C LIG 1 -4.667 -2.445 2.188 0.00 0.00 +0.011 C ATOM 13 C LIG 1 -5.810 -2.258 1.189 0.00 0.00 +0.010 C ENDBRANCH 10 12 BRANCH 10 14 ATOM 14 O LIG 1 -2.364 -2.001 2.735 0.00 0.00 -0.391 OA ATOM 15 H LIG 1 -1.498 -2.119 2.286 0.00 0.00 +0.210 HD ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -2.645 0.454 -1.121 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 -2.665 1.990 -1.298 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -3.006 2.747 0.004 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -4.482 3.121 0.090 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -4.906 4.033 -1.062 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.114 3.795 -2.347 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.632 2.354 -2.446 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 3 23 ATOM 23 C LIG 1 1.903 0.538 -1.835 0.00 0.00 +0.165 C BRANCH 23 24 ATOM 24 N LIG 1 2.586 0.500 -0.523 0.00 0.00 -0.297 N ATOM 25 H LIG 1 3.383 1.127 -0.493 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.814 -0.744 0.057 0.00 0.00 +0.280 C ATOM 27 O LIG 1 2.068 -1.693 -0.173 0.00 0.00 -0.267 OA BRANCH 26 28 ATOM 28 C LIG 1 4.020 -0.822 0.856 0.00 0.00 +0.195 A ATOM 29 N LIG 1 4.468 0.123 1.747 0.00 0.00 -0.334 N ATOM 30 H LIG 1 3.982 0.970 2.004 0.00 0.00 +0.168 HD ATOM 31 C LIG 1 5.673 -0.292 2.249 0.00 0.00 +0.067 A ATOM 32 C LIG 1 5.902 -1.513 1.625 0.00 0.00 +0.090 A ATOM 33 C LIG 1 7.071 -2.227 1.923 0.00 0.00 +0.030 A ATOM 34 C LIG 1 7.974 -1.680 2.843 0.00 0.00 +0.002 A ATOM 35 C LIG 1 7.718 -0.450 3.454 0.00 0.00 +0.002 A ATOM 36 C LIG 1 6.555 0.275 3.171 0.00 0.00 +0.028 A ATOM 37 N LIG 1 4.879 -1.823 0.764 0.00 0.00 -0.224 NA ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 38 ATOM 38 C LIG 1 2.655 -0.253 -2.932 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 C LIG 1 4.114 0.072 -2.953 0.00 0.00 +0.038 A ATOM 40 N LIG 1 5.079 -0.760 -2.433 0.00 0.00 -0.348 N ATOM 41 H LIG 1 4.937 -1.661 -1.988 0.00 0.00 +0.166 HD ATOM 42 C LIG 1 6.277 -0.113 -2.543 0.00 0.00 +0.196 A ATOM 43 N LIG 1 6.142 1.055 -3.127 0.00 0.00 -0.244 NA ATOM 44 C LIG 1 4.808 1.169 -3.414 0.00 0.00 +0.133 A ENDBRANCH 38 39 ENDBRANCH 23 38 ENDBRANCH 3 23 TORSDOF 14