REMARK Name = BDB050410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.680 0.925 -0.771 0.00 0.00 +0.112 A ATOM 2 C LIG 1 -1.907 0.296 -0.931 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -2.351 0.512 -2.274 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -1.438 1.378 -2.869 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.570 1.846 -4.182 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.660 1.382 -4.921 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.571 0.482 -4.379 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -2.871 1.927 -6.541 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -3.423 0.035 -3.059 0.00 0.00 +0.012 A ATOM 10 N LIG 1 -0.477 1.648 -1.928 0.00 0.00 -0.350 N ATOM 11 H LIG 1 0.274 2.312 -2.054 0.00 0.00 +0.166 HD ENDROOT BRANCH 1 16 ATOM 12 C LIG 1 4.325 -0.078 0.385 0.00 0.00 +0.101 C ATOM 13 C LIG 1 3.713 0.547 -0.875 0.00 0.00 +0.033 C ATOM 14 C LIG 1 2.199 0.362 -0.910 0.00 0.00 +0.109 C ATOM 15 N LIG 1 1.541 0.954 0.260 0.00 0.00 -0.296 N ATOM 16 C LIG 1 0.150 1.096 0.407 0.00 0.00 +0.264 C ATOM 17 O LIG 1 -0.346 1.415 1.486 0.00 0.00 -0.268 OA ATOM 18 C LIG 1 2.380 1.180 1.439 0.00 0.00 +0.109 C ATOM 19 C LIG 1 3.427 0.086 1.617 0.00 0.00 +0.033 C BRANCH 12 20 ATOM 20 C LIG 1 4.633 -1.549 0.158 0.00 0.00 +0.310 C ATOM 21 O LIG 1 4.222 -2.214 -0.783 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 5.455 -2.007 1.144 0.00 0.00 -0.465 OA BRANCH 22 24 ATOM 23 C LIG 1 6.720 -3.747 2.180 0.00 0.00 +0.048 C ATOM 24 C LIG 1 5.830 -3.383 1.008 0.00 0.00 +0.229 C ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 12 20 ENDBRANCH 1 16 BRANCH 2 25 ATOM 25 C LIG 1 -2.698 -0.457 0.191 0.00 0.00 +0.079 A ATOM 26 N LIG 1 -4.031 -0.262 0.502 0.00 0.00 -0.325 N ATOM 27 C LIG 1 -4.331 -1.059 1.574 0.00 0.00 +0.200 A ATOM 28 N LIG 1 -3.283 -1.722 1.992 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 -2.252 -1.351 1.153 0.00 0.00 +0.097 A BRANCH 29 30 ATOM 30 C LIG 1 -0.950 -1.978 1.286 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -0.411 -2.153 2.571 0.00 0.00 +0.013 A ATOM 32 C LIG 1 0.790 -2.839 2.750 0.00 0.00 +0.039 A ATOM 33 C LIG 1 1.451 -3.353 1.643 0.00 0.00 +0.123 A ATOM 34 F LIG 1 2.603 -4.014 1.815 0.00 0.00 -0.205 F ATOM 35 C LIG 1 0.939 -3.189 0.360 0.00 0.00 +0.039 A ATOM 36 C LIG 1 -0.267 -2.505 0.181 0.00 0.00 +0.013 A ENDBRANCH 29 30 BRANCH 26 37 ATOM 37 C LIG 1 -4.956 0.745 -0.008 0.00 0.00 +0.158 C BRANCH 37 38 ATOM 38 C LIG 1 -4.426 2.162 0.024 0.00 0.00 -0.028 A ATOM 39 C LIG 1 -4.648 3.010 -1.073 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -4.165 4.321 -1.070 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -3.469 4.799 0.036 0.00 0.00 +0.041 A ATOM 42 CL LIG 1 -2.861 6.409 0.031 0.00 0.00 -0.084 Cl ATOM 43 C LIG 1 -3.260 3.982 1.143 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -3.746 2.672 1.142 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 26 37 ENDBRANCH 2 25 TORSDOF 8