REMARK Name = BDB010161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.090 -0.374 0.500 0.00 0.00 +0.205 A ATOM 2 N LIG 1 0.807 0.132 0.635 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.067 -0.776 0.078 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.741 -1.834 -0.293 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.292 -2.977 -0.828 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.042 -2.995 -0.952 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.906 -2.002 -0.630 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.441 -0.845 -0.124 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.055 -1.566 -0.047 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 4.506 -0.099 0.796 0.00 0.00 +0.220 C ATOM 11 N LIG 1 3.209 0.322 0.888 0.00 0.00 -0.256 N ATOM 12 H LIG 1 3.134 1.262 1.247 0.00 0.00 +0.158 HD ATOM 13 O LIG 1 5.377 0.704 1.142 0.00 0.00 -0.275 OA BRANCH 10 14 ATOM 14 C LIG 1 4.837 -1.491 0.278 0.00 0.00 +0.099 C BRANCH 14 16 ATOM 15 C LIG 1 6.798 -2.106 1.766 0.00 0.00 +0.008 C ATOM 16 C LIG 1 6.339 -1.827 0.332 0.00 0.00 -0.008 C ATOM 17 C LIG 1 6.636 -3.043 -0.547 0.00 0.00 +0.008 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 11 BRANCH 6 18 ATOM 18 C LIG 1 -1.631 -4.259 -1.520 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -1.026 -5.260 -1.868 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -2.980 -4.221 -1.632 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -3.207 -5.097 -2.005 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.299 0.209 0.176 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.893 1.090 -0.123 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.713 0.074 -0.203 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -4.166 1.400 -0.830 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -4.566 -0.203 1.048 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -6.032 -0.659 0.789 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.549 -2.113 0.943 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -4.380 -1.565 1.781 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 0.434 1.335 1.368 0.00 0.00 +0.160 C BRANCH 30 31 ATOM 31 C LIG 1 0.146 2.524 0.479 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.876 2.797 -0.686 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.582 3.921 -1.466 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -0.435 4.809 -1.088 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -1.158 4.545 0.083 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.863 3.423 0.861 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -0.769 6.008 -1.942 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -1.199 7.076 -1.214 0.00 0.00 -0.166 F ATOM 39 F LIG 1 0.287 6.457 -2.675 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.761 5.741 -2.836 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 11