REMARK Name = BDB010142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.544 -0.340 -0.234 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.230 -0.802 -0.257 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.097 -1.994 0.362 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.402 -2.318 0.176 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.931 -1.335 -0.518 0.00 0.00 +0.203 A ATOM 6 N LIG 1 -0.768 -2.756 1.050 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.997 -2.209 1.077 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.984 -0.339 -0.728 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.414 -1.073 0.482 0.00 0.00 -0.205 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -1.954 0.793 -0.921 0.00 0.00 -0.324 N ATOM 11 H LIG 1 -1.599 0.771 -1.871 0.00 0.00 +0.148 HD BRANCH 10 13 ATOM 12 C LIG 1 -3.802 1.659 0.509 0.00 0.00 +0.028 C ATOM 13 C LIG 1 -3.355 1.250 -0.892 0.00 0.00 +0.072 C BRANCH 13 14 ATOM 14 C LIG 1 -4.319 0.312 -1.629 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -5.092 -0.845 -0.928 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -6.260 -0.550 -1.890 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -5.720 0.890 -1.988 0.00 0.00 +0.005 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 5 18 ATOM 18 N LIG 1 3.196 -1.224 -0.995 0.00 0.00 -0.285 N ATOM 19 H LIG 1 3.423 -0.526 -1.689 0.00 0.00 +0.155 HD BRANCH 18 20 ATOM 20 C LIG 1 4.299 -2.071 -0.738 0.00 0.00 +0.034 A ATOM 21 C LIG 1 4.304 -3.084 0.228 0.00 0.00 +0.023 A ATOM 22 C LIG 1 5.433 -3.886 0.434 0.00 0.00 +0.002 A ATOM 23 C LIG 1 6.582 -3.686 -0.324 0.00 0.00 +0.000 A ATOM 24 C LIG 1 6.603 -2.685 -1.288 0.00 0.00 +0.002 A ATOM 25 C LIG 1 5.473 -1.886 -1.491 0.00 0.00 +0.023 A ENDBRANCH 18 20 ENDBRANCH 5 18 BRANCH 7 26 ATOM 26 C LIG 1 -3.013 -3.001 1.856 0.00 0.00 +0.375 C ATOM 27 O LIG 1 -4.187 -2.710 2.008 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 -2.450 -4.123 2.389 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 -1.495 -4.170 2.147 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 7 26 BRANCH 8 30 ATOM 30 C LIG 1 1.252 1.003 -1.222 0.00 0.00 +0.160 C BRANCH 30 31 ATOM 31 C LIG 1 1.544 1.968 -0.096 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.559 2.859 0.351 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.820 3.744 1.400 0.00 0.00 +0.013 A ATOM 34 C LIG 1 2.075 3.764 2.023 0.00 0.00 +0.055 A ATOM 35 C LIG 1 3.057 2.865 1.585 0.00 0.00 +0.013 A ATOM 36 C LIG 1 2.796 1.980 0.536 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 2.348 4.703 3.172 0.00 0.00 +0.417 C ATOM 38 F LIG 1 1.648 5.869 3.086 0.00 0.00 -0.166 F ATOM 39 F LIG 1 2.025 4.160 4.377 0.00 0.00 -0.166 F ATOM 40 F LIG 1 3.659 5.066 3.264 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 10