REMARK Name = BDB019845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.301 0.198 0.443 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.474 -0.859 -0.049 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.836 -0.674 -0.329 0.00 0.00 -0.016 A ATOM 4 C LIG 1 -2.407 0.590 -0.108 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.654 1.654 0.417 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.293 1.445 0.681 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.657 -1.777 -0.847 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -3.178 -2.793 -0.011 0.00 0.00 +0.065 A ATOM 9 C LIG 1 -3.954 -3.821 -0.582 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -4.211 -3.834 -1.948 0.00 0.00 +0.124 A ATOM 11 F LIG 1 -4.950 -4.820 -2.470 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.713 -2.840 -2.775 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -2.940 -1.817 -2.227 0.00 0.00 +0.012 A BRANCH 8 14 ATOM 14 C LIG 1 -2.919 -2.809 1.479 0.00 0.00 +0.418 C ATOM 15 F LIG 1 -1.605 -3.012 1.777 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -3.592 -3.804 2.127 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -3.284 -1.659 2.106 0.00 0.00 -0.166 F ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 2.427 -0.921 0.033 0.00 0.00 -0.304 N ATOM 19 H LIG 1 1.996 -1.305 -0.793 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 1.749 0.040 0.752 0.00 0.00 +0.245 C ATOM 21 O LIG 1 2.277 0.767 1.586 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 3.865 -1.050 0.139 0.00 0.00 +0.107 C BRANCH 22 29 ATOM 23 C LIG 1 6.627 3.069 -0.737 0.00 0.00 +0.045 C ATOM 24 C LIG 1 5.899 1.875 -1.286 0.00 0.00 -0.032 A ATOM 25 C LIG 1 5.830 1.616 -2.662 0.00 0.00 +0.044 A ATOM 26 CL LIG 1 6.588 2.651 -3.818 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 5.132 0.505 -3.139 0.00 0.00 +0.020 A ATOM 28 C LIG 1 4.497 -0.364 -2.249 0.00 0.00 +0.007 A ATOM 29 C LIG 1 4.560 -0.141 -0.866 0.00 0.00 -0.027 A ATOM 30 C LIG 1 5.256 0.991 -0.403 0.00 0.00 +0.010 A ENDBRANCH 22 29 BRANCH 22 31 ATOM 31 C LIG 1 4.242 -2.497 -0.073 0.00 0.00 +0.014 C ATOM 32 C LIG 1 5.520 -3.051 0.510 0.00 0.00 +0.006 C ATOM 33 C LIG 1 4.195 -3.466 1.086 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 34 ATOM 34 C LIG 1 -2.272 3.017 0.660 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 -3.528 2.930 1.376 0.00 0.00 -0.313 N ATOM 36 C LIG 1 -4.806 3.009 0.807 0.00 0.00 +0.204 A ATOM 37 N LIG 1 -5.154 3.185 -0.417 0.00 0.00 -0.268 NA ATOM 38 H LIG 1 -4.327 3.292 -1.002 0.00 0.00 +0.190 HD ATOM 39 N LIG 1 -5.673 2.821 1.887 0.00 0.00 -0.320 N ATOM 40 C LIG 1 -7.101 2.699 1.739 0.00 0.00 +0.152 C ATOM 41 C LIG 1 -4.947 2.584 3.043 0.00 0.00 +0.106 A ATOM 42 C LIG 1 -3.645 2.658 2.737 0.00 0.00 +0.107 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 8