REMARK Name = BDB010512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.149 2.090 -0.145 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.216 0.769 -0.400 0.00 0.00 -0.318 N ATOM 3 C LIG 1 1.523 0.596 0.029 0.00 0.00 +0.128 A ATOM 4 C LIG 1 1.887 1.840 0.509 0.00 0.00 +0.184 A ATOM 5 N LIG 1 3.093 2.142 1.008 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 3.936 1.105 0.970 0.00 0.00 +0.242 A ATOM 7 N LIG 1 3.672 -0.143 0.523 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 2.449 -0.449 0.050 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.865 2.728 0.421 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -5.169 4.585 -1.375 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -3.847 3.983 -1.002 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -2.873 4.695 -0.287 0.00 0.00 -0.044 A ATOM 13 C LIG 1 -3.102 6.105 0.185 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -1.659 4.058 0.001 0.00 0.00 +0.035 A ATOM 15 C LIG 1 -1.436 2.751 -0.430 0.00 0.00 +0.106 A ATOM 16 N LIG 1 -2.359 2.062 -1.131 0.00 0.00 -0.252 NA ATOM 17 C LIG 1 -3.529 2.689 -1.402 0.00 0.00 +0.115 A ENDBRANCH 1 15 BRANCH 6 18 ATOM 18 C LIG 1 5.332 1.323 1.495 0.00 0.00 +0.375 C ATOM 19 O LIG 1 6.230 0.498 1.546 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 5.549 2.580 1.946 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 6.478 2.565 2.253 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 2.163 -1.730 -0.389 0.00 0.00 -0.324 N ATOM 23 H LIG 1 1.229 -2.018 -0.131 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 3.131 -2.833 -0.285 0.00 0.00 +0.072 C ATOM 25 C LIG 1 3.414 -3.201 1.173 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 4.433 -2.595 -1.067 0.00 0.00 +0.009 C ATOM 27 C LIG 1 4.288 -2.299 -2.588 0.00 0.00 +0.005 C ATOM 28 C LIG 1 4.523 -3.798 -2.852 0.00 0.00 +0.001 C ATOM 29 C LIG 1 5.227 -3.866 -1.484 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 -0.580 -0.250 -1.059 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 C LIG 1 -1.427 -1.188 -0.157 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -2.940 -1.127 -0.473 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -3.769 -0.545 0.669 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -3.595 -1.320 1.985 0.00 0.00 -0.014 C ATOM 35 C LIG 1 -4.645 -2.424 2.129 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -2.182 -1.905 2.140 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -1.150 -1.097 1.357 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8