REMARK Name = BDB010532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.631 0.406 0.434 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.251 0.546 0.578 0.00 0.00 -0.319 N ATOM 3 C LIG 1 -0.081 1.845 0.239 0.00 0.00 +0.115 A ATOM 4 C LIG 1 1.108 2.384 -0.225 0.00 0.00 +0.183 A ATOM 5 N LIG 1 1.243 3.623 -0.720 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 0.100 4.307 -0.720 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.110 3.895 -0.277 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.219 2.645 0.232 0.00 0.00 +0.101 A ATOM 9 N LIG 1 2.135 1.506 -0.105 0.00 0.00 -0.206 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.133 5.687 -1.254 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -0.996 6.416 -1.252 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.901 6.133 -0.916 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.692 7.608 -1.779 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.465 8.539 -1.938 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 0.640 7.609 -2.111 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 1.149 6.320 -1.746 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.530 2.287 0.751 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.607 2.072 -0.123 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -4.866 1.738 0.376 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -6.166 1.452 -0.714 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -5.077 1.626 1.748 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.022 1.857 2.630 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.759 2.190 2.134 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 26 ATOM 24 C LIG 1 4.530 -1.995 0.658 0.00 0.00 -0.041 A ATOM 25 C LIG 1 3.757 -0.881 0.307 0.00 0.00 +0.035 A ATOM 26 C LIG 1 2.451 -0.768 0.783 0.00 0.00 +0.106 A ATOM 27 N LIG 1 1.890 -1.696 1.592 0.00 0.00 -0.252 NA ATOM 28 C LIG 1 2.649 -2.763 1.924 0.00 0.00 +0.112 A ATOM 29 C LIG 1 3.950 -2.955 1.489 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 6.016 -2.268 -1.359 0.00 0.00 +0.012 C ATOM 31 C LIG 1 5.955 -2.168 0.167 0.00 0.00 +0.013 C ATOM 32 C LIG 1 6.865 -1.048 0.677 0.00 0.00 +0.012 C ENDBRANCH 24 31 ENDBRANCH 1 26 BRANCH 2 33 ATOM 33 C LIG 1 -0.673 -0.513 0.958 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 -0.849 -1.621 -0.105 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -1.649 -1.142 -1.336 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -3.127 -1.513 -1.248 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -3.340 -3.035 -1.161 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -3.607 -3.643 -2.539 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -2.163 -3.755 -0.481 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -1.490 -2.860 0.552 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6