REMARK Name = BDB059111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.579 -0.354 1.272 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.149 -0.263 1.096 0.00 0.00 +0.032 A ATOM 3 C LIG 1 0.342 -0.439 2.245 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.059 -0.373 2.152 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.745 -0.136 0.942 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -3.277 -0.083 0.926 0.00 0.00 +0.017 C ATOM 7 C LIG 1 -3.729 1.093 1.829 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -3.814 -1.422 1.501 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -3.894 0.119 -0.469 0.00 0.00 -0.020 A ATOM 10 C LIG 1 -5.305 0.132 -0.614 0.00 0.00 +0.052 A ATOM 11 C LIG 1 -5.910 0.295 -1.858 0.00 0.00 +0.139 A ATOM 12 C LIG 1 -5.126 0.449 -2.996 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -3.730 0.450 -2.880 0.00 0.00 +0.150 A ATOM 14 CL LIG 1 -5.857 0.642 -4.554 0.00 0.00 -0.076 Cl ATOM 15 C LIG 1 -3.108 0.297 -1.621 0.00 0.00 +0.069 A ATOM 16 C LIG 1 -1.629 0.341 -1.496 0.00 0.00 +0.201 C ATOM 17 O LIG 1 -0.906 0.629 -2.446 0.00 0.00 -0.286 OA ATOM 18 C LIG 1 -0.971 0.056 -0.200 0.00 0.00 +0.068 A ATOM 19 C LIG 1 0.920 -0.680 3.500 0.00 0.00 +0.054 A ATOM 20 C LIG 1 2.294 -0.750 3.647 0.00 0.00 +0.118 A ATOM 21 C LIG 1 0.448 -0.007 -0.123 0.00 0.00 +0.136 A ATOM 22 C LIG 1 3.123 -0.592 2.553 0.00 0.00 +0.054 A ENDROOT BRANCH 1 24 ATOM 23 C LIG 1 4.184 1.038 -0.050 0.00 0.00 +0.132 A ATOM 24 C LIG 1 3.550 -0.210 0.162 0.00 0.00 +0.029 A ATOM 25 C LIG 1 3.880 -1.299 -0.691 0.00 0.00 -0.017 A ATOM 26 C LIG 1 3.220 -2.647 -0.532 0.00 0.00 +0.046 C ATOM 27 C LIG 1 4.799 -1.086 -1.739 0.00 0.00 +0.086 A ATOM 28 CL LIG 1 5.209 -2.350 -2.857 0.00 0.00 -0.079 Cl ATOM 29 C LIG 1 5.416 0.161 -1.908 0.00 0.00 +0.139 A ATOM 30 C LIG 1 5.126 1.218 -1.062 0.00 0.00 +0.093 A BRANCH 23 32 ATOM 31 C LIG 1 3.153 3.089 0.151 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.923 2.081 0.808 0.00 0.00 -0.494 OA ENDBRANCH 23 32 BRANCH 29 33 ATOM 33 O LIG 1 6.329 0.391 -2.903 0.00 0.00 -0.505 OA ATOM 34 H LIG 1 6.398 -0.434 -3.420 0.00 0.00 +0.292 HD ENDBRANCH 29 33 ENDBRANCH 1 24 BRANCH 13 35 ATOM 35 O LIG 1 -2.977 0.588 -4.020 0.00 0.00 -0.504 OA ATOM 36 H LIG 1 -3.579 0.698 -4.779 0.00 0.00 +0.292 HD ENDBRANCH 13 35 BRANCH 11 37 ATOM 37 O LIG 1 -7.273 0.300 -1.958 0.00 0.00 -0.505 OA ATOM 38 H LIG 1 -7.676 0.183 -1.083 0.00 0.00 +0.292 HD ENDBRANCH 11 37 BRANCH 20 39 ATOM 39 O LIG 1 2.792 -0.977 4.895 0.00 0.00 -0.507 OA ATOM 40 H LIG 1 3.763 -0.942 4.850 0.00 0.00 +0.292 HD ENDBRANCH 20 39 BRANCH 21 41 ATOM 41 O LIG 1 1.207 0.188 -1.259 0.00 0.00 -0.505 OA ATOM 42 H LIG 1 0.607 0.408 -2.008 0.00 0.00 +0.292 HD ENDBRANCH 21 41 TORSDOF 7