REMARK Name = BDB049326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.013 3.015 0.526 0.00 0.00 +0.011 C ATOM 2 C LIG 1 -3.493 3.156 0.316 0.00 0.00 -0.035 C ATOM 3 C LIG 1 -2.767 2.157 1.252 0.00 0.00 +0.008 C ATOM 4 C LIG 1 -1.413 1.725 0.685 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.545 0.943 -0.663 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -1.434 -0.621 -0.544 0.00 0.00 +0.101 C ATOM 7 C LIG 1 -2.296 -1.303 0.507 0.00 0.00 -0.009 A ATOM 8 C LIG 1 -3.240 -2.119 -0.121 0.00 0.00 +0.039 A ATOM 9 C LIG 1 -4.168 -2.873 0.565 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.127 -2.816 1.956 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.169 -2.034 2.618 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.254 -3.735 2.877 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.060 -2.091 -1.491 0.00 0.00 -0.284 N ATOM 14 H LIG 1 -3.574 -2.639 -2.166 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.239 -1.278 1.892 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -1.977 -1.302 -1.849 0.00 0.00 +0.230 C ATOM 17 O LIG 1 -1.556 -1.201 -2.990 0.00 0.00 -0.274 OA ATOM 18 C LIG 1 0.085 -0.835 -0.372 0.00 0.00 +0.069 C ATOM 19 C LIG 1 0.704 0.269 -1.254 0.00 0.00 +0.150 C ATOM 20 N LIG 1 -0.355 1.286 -1.486 0.00 0.00 -0.298 NA ATOM 21 H LIG 1 0.016 2.215 -1.260 0.00 0.00 +0.123 HD ATOM 22 C LIG 1 -2.820 1.414 -1.416 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -3.135 2.889 -1.168 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -3.096 4.602 0.670 0.00 0.00 +0.011 C ENDROOT BRANCH 18 25 ATOM 25 C LIG 1 0.620 -2.245 -0.571 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.854 -3.056 0.553 0.00 0.00 +0.145 A ATOM 27 F LIG 1 0.620 -2.556 1.777 0.00 0.00 -0.204 F ATOM 28 C LIG 1 1.340 -4.358 0.426 0.00 0.00 +0.076 A ATOM 29 CL LIG 1 1.626 -5.327 1.820 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 1.605 -4.880 -0.836 0.00 0.00 +0.023 A ATOM 31 C LIG 1 1.380 -4.096 -1.966 0.00 0.00 +0.002 A ATOM 32 C LIG 1 0.893 -2.791 -1.835 0.00 0.00 +0.007 A ENDBRANCH 18 25 BRANCH 19 33 ATOM 33 C LIG 1 1.925 0.916 -0.560 0.00 0.00 +0.235 C ATOM 34 N LIG 1 3.018 0.065 -0.495 0.00 0.00 -0.284 N ATOM 35 H LIG 1 2.926 -0.829 -0.963 0.00 0.00 +0.155 HD ATOM 36 O LIG 1 1.876 2.067 -0.132 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 4.261 0.307 0.124 0.00 0.00 +0.033 A ATOM 38 C LIG 1 4.568 1.472 0.832 0.00 0.00 +0.024 A ATOM 39 C LIG 1 5.825 1.631 1.426 0.00 0.00 +0.017 A ATOM 40 C LIG 1 6.789 0.629 1.304 0.00 0.00 +0.059 A ATOM 41 C LIG 1 6.487 -0.549 0.615 0.00 0.00 +0.017 A ATOM 42 C LIG 1 5.228 -0.704 0.027 0.00 0.00 +0.024 A BRANCH 40 43 ATOM 43 C LIG 1 8.107 0.827 1.946 0.00 0.00 +0.337 C ATOM 44 O LIG 1 8.245 1.307 3.057 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 O LIG 1 9.134 0.456 1.153 0.00 0.00 -0.477 OA ATOM 46 H LIG 1 8.884 0.263 0.231 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 34 37 ENDBRANCH 19 33 TORSDOF 5