REMARK Name = BDB031044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.035 -1.620 -0.640 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -1.304 -1.532 -0.555 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 -2.008 -2.616 -0.133 0.00 0.00 +0.111 A ATOM 4 C LIG 1 -1.367 -3.787 0.219 0.00 0.00 +0.167 A ATOM 5 F LIG 1 -2.011 -4.872 0.666 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -0.001 -3.789 0.110 0.00 0.00 +0.155 A ATOM 7 N LIG 1 0.716 -2.729 -0.314 0.00 0.00 -0.220 NA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -3.476 -2.430 -0.076 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -4.016 -1.158 0.214 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -5.411 -0.984 0.265 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -6.293 -2.034 0.030 0.00 0.00 +0.080 A ATOM 12 N LIG 1 -7.634 -1.711 0.115 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -7.790 -0.440 0.404 0.00 0.00 +0.159 A ATOM 14 C LIG 1 -5.762 -3.301 -0.268 0.00 0.00 +0.029 A ATOM 15 S LIG 1 -6.319 0.435 0.599 0.00 0.00 -0.052 S ATOM 16 C LIG 1 -4.372 -3.483 -0.320 0.00 0.00 +0.012 A BRANCH 13 17 ATOM 17 N LIG 1 -9.031 0.084 0.546 0.00 0.00 -0.321 N ATOM 18 H LIG 1 -9.770 -0.555 0.269 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 -9.319 1.500 0.377 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -10.770 1.700 -0.067 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -11.598 1.581 1.209 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -10.652 1.917 2.360 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -9.299 2.225 1.722 0.00 0.00 +0.022 C ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 N LIG 1 0.675 -0.479 -1.085 0.00 0.00 -0.268 N ATOM 25 H LIG 1 0.030 0.267 -1.293 0.00 0.00 +0.156 HD BRANCH 24 29 ATOM 26 C LIG 1 4.551 0.793 -1.832 0.00 0.00 +0.055 A ATOM 27 C LIG 1 3.424 1.569 -2.031 0.00 0.00 +0.126 A ATOM 28 N LIG 1 2.162 1.141 -1.771 0.00 0.00 -0.239 NA ATOM 29 C LIG 1 1.989 -0.125 -1.323 0.00 0.00 +0.125 A ATOM 30 C LIG 1 3.078 -0.973 -1.135 0.00 0.00 +0.044 A ATOM 31 C LIG 1 4.372 -0.515 -1.397 0.00 0.00 +0.018 A BRANCH 26 36 ATOM 32 N LIG 1 9.204 1.167 0.587 0.00 0.00 -0.300 NA ATOM 33 C LIG 1 7.917 0.528 0.939 0.00 0.00 +0.103 C ATOM 34 C LIG 1 6.726 1.150 0.189 0.00 0.00 +0.123 C ATOM 35 N LIG 1 6.931 1.159 -1.265 0.00 0.00 -0.295 N ATOM 36 C LIG 1 5.877 1.343 -2.163 0.00 0.00 +0.248 C ATOM 37 O LIG 1 5.998 1.919 -3.242 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 8.230 1.701 -1.668 0.00 0.00 +0.123 C ATOM 39 C LIG 1 9.400 1.084 -0.878 0.00 0.00 +0.103 C BRANCH 32 41 ATOM 40 C LIG 1 11.619 1.290 1.212 0.00 0.00 +0.020 C ATOM 41 C LIG 1 10.303 0.530 1.329 0.00 0.00 +0.081 C ENDBRANCH 32 41 ENDBRANCH 26 36 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 7