REMARK Name = BDB059983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.720 -1.460 0.854 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -4.482 -0.223 0.254 0.00 0.00 +0.047 A ATOM 3 C LIG 1 -3.299 0.478 0.524 0.00 0.00 +0.043 A ATOM 4 N LIG 1 -3.077 1.706 -0.150 0.00 0.00 -0.285 N ATOM 5 H LIG 1 -3.912 2.212 -0.420 0.00 0.00 +0.155 HD ATOM 6 C LIG 1 -2.113 1.743 -1.154 0.00 0.00 +0.220 C ATOM 7 C LIG 1 -1.774 3.160 -1.618 0.00 0.00 +0.072 C ATOM 8 C LIG 1 -0.511 3.652 -0.873 0.00 0.00 +0.012 C ATOM 9 C LIG 1 0.790 2.940 -1.290 0.00 0.00 +0.003 C ATOM 10 C LIG 1 1.968 3.151 -0.325 0.00 0.00 +0.029 C ATOM 11 C LIG 1 2.181 2.136 0.836 0.00 0.00 +0.125 C ATOM 12 C LIG 1 0.931 1.837 1.660 0.00 0.00 +0.062 A ATOM 13 N LIG 1 0.766 2.581 2.788 0.00 0.00 -0.258 NA ATOM 14 C LIG 1 -0.360 2.408 3.507 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -1.383 1.559 3.131 0.00 0.00 +0.028 A ATOM 16 C LIG 1 -1.242 0.814 1.954 0.00 0.00 -0.013 A ATOM 17 C LIG 1 -0.044 0.929 1.239 0.00 0.00 +0.033 A ATOM 18 C LIG 1 -1.635 3.210 -3.137 0.00 0.00 +0.017 C ATOM 19 O LIG 1 -1.544 0.751 -1.608 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -2.367 -0.007 1.471 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -2.619 -1.251 2.063 0.00 0.00 +0.012 A ATOM 22 C LIG 1 -3.775 -1.975 1.749 0.00 0.00 +0.024 A ENDROOT BRANCH 11 23 ATOM 23 N LIG 1 3.021 0.956 0.501 0.00 0.00 -0.289 N ATOM 24 C LIG 1 3.858 0.470 1.504 0.00 0.00 +0.240 C ATOM 25 O LIG 1 4.021 0.993 2.604 0.00 0.00 -0.271 OA ATOM 26 C LIG 1 4.633 -0.762 1.198 0.00 0.00 +0.072 C ATOM 27 C LIG 1 4.687 -1.301 -0.034 0.00 0.00 -0.028 C ATOM 28 C LIG 1 3.909 -0.669 -1.159 0.00 0.00 +0.055 C ATOM 29 C LIG 1 2.690 0.081 -0.622 0.00 0.00 +0.113 C BRANCH 27 30 ATOM 30 C LIG 1 5.524 -2.492 -0.320 0.00 0.00 +0.050 A ATOM 31 C LIG 1 5.609 -3.576 0.573 0.00 0.00 +0.152 A ATOM 32 F LIG 1 4.894 -3.560 1.711 0.00 0.00 -0.203 F ATOM 33 C LIG 1 6.407 -4.693 0.297 0.00 0.00 +0.077 A ATOM 34 CL LIG 1 6.499 -6.006 1.413 0.00 0.00 -0.081 Cl ATOM 35 C LIG 1 7.136 -4.757 -0.887 0.00 0.00 +0.026 A ATOM 36 C LIG 1 7.058 -3.702 -1.795 0.00 0.00 +0.040 A ATOM 37 C LIG 1 6.260 -2.592 -1.510 0.00 0.00 +0.134 A ATOM 38 F LIG 1 6.227 -1.605 -2.416 0.00 0.00 -0.205 F ENDBRANCH 27 30 ENDBRANCH 11 23 BRANCH 1 40 ATOM 39 C LIG 1 -6.918 -1.964 -0.214 0.00 0.00 +0.404 C ATOM 40 N LIG 1 -5.862 -2.241 0.605 0.00 0.00 -0.251 N ATOM 41 H LIG 1 -5.938 -3.135 1.068 0.00 0.00 +0.158 HD ATOM 42 O LIG 1 -7.104 -0.966 -0.891 0.00 0.00 -0.226 OA BRANCH 39 44 ATOM 43 C LIG 1 -8.929 -2.868 -0.992 0.00 0.00 +0.282 C ATOM 44 O LIG 1 -7.779 -3.017 -0.161 0.00 0.00 -0.453 OA ENDBRANCH 39 44 ENDBRANCH 1 40 TORSDOF 4