REMARK Name = BDB010059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.553 -2.029 -0.251 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.779 -0.981 0.224 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.542 -1.279 -0.036 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.491 -2.511 -0.665 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.567 -3.200 -1.067 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.714 -2.575 -0.769 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.859 -1.372 -0.167 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.772 -0.670 0.202 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.793 -2.940 -0.825 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.711 -2.709 2.457 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.041 -2.418 1.147 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.643 -2.353 1.064 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.009 -2.113 -0.164 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.783 -1.986 -1.322 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.174 -2.064 -1.250 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.800 -2.278 -0.021 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -3.997 -3.271 -1.145 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -5.133 -2.865 -0.954 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -3.807 -4.464 -1.753 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -4.712 -4.790 -1.931 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.884 0.586 0.782 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.214 1.220 0.358 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.182 1.240 0.950 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -4.132 0.534 1.918 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -5.513 0.929 1.413 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -5.355 0.912 -0.100 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -3.960 1.481 -0.350 0.00 0.00 +0.022 C ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 28 ATOM 28 C LIG 1 1.278 0.190 0.936 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 1.285 1.455 0.105 0.00 0.00 -0.028 A ATOM 30 C LIG 1 1.023 2.682 0.737 0.00 0.00 +0.006 A ATOM 31 C LIG 1 1.040 3.878 0.015 0.00 0.00 +0.013 A ATOM 32 C LIG 1 1.329 3.879 -1.356 0.00 0.00 +0.055 A ATOM 33 C LIG 1 1.622 2.660 -1.982 0.00 0.00 +0.013 A ATOM 34 C LIG 1 1.605 1.464 -1.260 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 1.371 5.174 -2.130 0.00 0.00 +0.417 C ATOM 36 F LIG 1 1.100 5.016 -3.455 0.00 0.00 -0.166 F ATOM 37 F LIG 1 2.590 5.776 -2.065 0.00 0.00 -0.166 F ATOM 38 F LIG 1 0.474 6.093 -1.675 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 8