REMARK Name = BDB010722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.267 -0.667 -2.610 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.364 0.058 -1.429 0.00 0.00 -0.319 N ATOM 3 C LIG 1 0.151 1.317 -1.662 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.536 1.277 -2.994 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.068 2.309 -3.663 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.170 3.410 -2.913 0.00 0.00 +0.242 A ATOM 7 N LIG 1 0.829 3.544 -1.611 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 0.328 2.492 -0.934 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.312 0.054 -3.548 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -3.910 -4.101 -2.890 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -2.455 -3.739 -2.907 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -2.054 -2.404 -2.752 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -0.699 -2.053 -2.796 0.00 0.00 +0.018 A ATOM 14 C LIG 1 0.256 -3.043 -3.052 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -0.135 -4.371 -3.223 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -1.484 -4.717 -3.149 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 1.742 4.623 -3.600 0.00 0.00 +0.375 C ATOM 18 O LIG 1 2.098 4.711 -4.764 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 1.853 5.700 -2.786 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 2.227 6.391 -3.370 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 0.014 2.621 0.411 0.00 0.00 -0.324 N ATOM 22 H LIG 1 0.208 1.788 0.946 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 0.412 3.846 1.101 0.00 0.00 +0.072 C ATOM 24 C LIG 1 1.901 3.816 1.450 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -0.411 3.920 2.368 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -1.853 4.360 2.310 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -0.822 5.255 2.939 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 28 ATOM 28 C LIG 1 -0.954 -0.439 -0.197 0.00 0.00 +0.127 C BRANCH 28 29 ATOM 29 C LIG 1 -0.080 -1.456 0.564 0.00 0.00 +0.009 C ATOM 30 C LIG 1 1.208 -0.833 1.123 0.00 0.00 +0.006 C ATOM 31 C LIG 1 2.041 -1.860 1.891 0.00 0.00 +0.012 C ATOM 32 C LIG 1 1.234 -2.510 3.023 0.00 0.00 +0.093 C ATOM 33 C LIG 1 -0.065 -3.119 2.479 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -0.891 -2.096 1.701 0.00 0.00 +0.006 C BRANCH 32 35 ATOM 35 C LIG 1 2.065 -3.560 3.749 0.00 0.00 +0.393 C ATOM 36 F LIG 1 2.434 -4.562 2.924 0.00 0.00 -0.170 F ATOM 37 F LIG 1 1.370 -4.101 4.773 0.00 0.00 -0.170 F ATOM 38 F LIG 1 3.188 -3.013 4.266 0.00 0.00 -0.170 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9