REMARK Name = BDB056567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.051 0.617 0.555 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.792 1.635 -0.322 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.967 0.790 -0.849 0.00 0.00 +0.099 C ATOM 4 C LIG 1 -2.657 1.341 -2.073 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -4.008 1.533 -1.811 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -4.882 2.020 -2.750 0.00 0.00 +0.063 A ATOM 7 C LIG 1 -4.315 2.298 -3.980 0.00 0.00 +0.131 A ATOM 8 N LIG 1 -3.005 2.125 -4.293 0.00 0.00 -0.243 NA ATOM 9 CL LIG 1 -5.277 2.902 -5.267 0.00 0.00 -0.062 Cl ATOM 10 N LIG 1 -4.292 1.162 -0.507 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.196 1.212 -0.058 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.188 1.656 -3.324 0.00 0.00 +0.119 A ATOM 13 C LIG 1 -3.154 0.715 0.156 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.129 0.343 1.317 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.300 -0.588 -1.099 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -0.162 -0.693 -0.157 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.690 -0.845 -0.706 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -1.157 2.968 0.308 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.150 4.123 -0.492 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.819 4.012 -1.789 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.483 5.374 0.028 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.478 6.772 -0.976 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.832 5.497 1.370 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.847 4.365 2.183 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.513 3.111 1.658 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.097 -0.109 1.382 0.00 0.00 -0.281 N ATOM 27 H LIG 1 1.558 -0.966 1.504 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.435 0.953 0.791 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.924 2.034 0.487 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 3.884 -1.445 2.277 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.446 -0.198 1.778 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.338 0.875 1.713 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.664 0.715 2.124 0.00 0.00 +0.017 A ATOM 34 C LIG 1 6.102 -0.528 2.590 0.00 0.00 +0.062 A ATOM 35 C LIG 1 5.211 -1.604 2.682 0.00 0.00 +0.062 A BRANCH 30 37 ATOM 36 C LIG 1 3.296 -3.673 2.907 0.00 0.00 +0.277 C ATOM 37 O LIG 1 2.928 -2.434 2.311 0.00 0.00 -0.493 OA ENDBRANCH 30 37 BRANCH 34 38 ATOM 38 C LIG 1 7.500 -0.740 3.032 0.00 0.00 +0.337 C ATOM 39 O LIG 1 7.792 -1.443 3.983 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.409 -0.123 2.249 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 8.051 0.267 1.429 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 34 38 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 42 ATOM 42 C LIG 1 -2.242 -1.808 -1.014 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 C LIG 1 -1.727 -3.174 -1.561 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -1.341 -3.070 -3.046 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -0.530 -3.716 -0.764 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -2.883 -4.191 -1.433 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 8