REMARK Name = BDB028944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.566 -4.214 0.413 0.00 0.00 +0.153 C ATOM 2 N LIG 1 2.851 -3.033 0.847 0.00 0.00 -0.302 N ATOM 3 C LIG 1 3.459 -1.790 0.638 0.00 0.00 +0.263 A ATOM 4 O LIG 1 4.564 -1.650 0.119 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 2.655 -0.679 1.109 0.00 0.00 +0.091 A ATOM 6 C LIG 1 2.819 0.736 1.106 0.00 0.00 +0.017 A ATOM 7 C LIG 1 1.684 1.261 1.703 0.00 0.00 +0.097 A ATOM 8 N LIG 1 0.854 0.223 2.049 0.00 0.00 -0.322 N ATOM 9 C LIG 1 1.436 -0.961 1.687 0.00 0.00 +0.149 A ATOM 10 N LIG 1 0.864 -2.173 1.875 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.606 -3.154 1.450 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.915 1.557 0.619 0.00 0.00 +0.022 A ATOM 13 C LIG 1 3.692 2.684 -0.182 0.00 0.00 +0.153 A ATOM 14 F LIG 1 2.438 3.038 -0.509 0.00 0.00 -0.203 F ATOM 15 C LIG 1 4.763 3.438 -0.668 0.00 0.00 +0.119 A ATOM 16 CL LIG 1 4.462 4.818 -1.665 0.00 0.00 -0.077 Cl ATOM 17 C LIG 1 6.079 3.068 -0.369 0.00 0.00 +0.150 A ATOM 18 C LIG 1 6.314 1.949 0.434 0.00 0.00 +0.080 A ATOM 19 C LIG 1 5.233 1.210 0.938 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 7.688 1.513 0.782 0.00 0.00 +0.245 C ATOM 21 O LIG 1 8.550 2.286 1.170 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 7.930 0.170 0.662 0.00 0.00 -0.325 N ATOM 23 H LIG 1 7.289 -0.458 0.193 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 8.887 -0.132 0.791 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 7.131 3.771 -0.893 0.00 0.00 -0.504 OA ATOM 26 H LIG 1 6.783 4.548 -1.367 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 -0.424 0.353 2.724 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 -1.585 0.343 1.750 0.00 0.00 +0.237 C ATOM 29 N LIG 1 -1.838 -0.901 1.193 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -1.142 -1.629 1.372 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -2.222 1.371 1.533 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 -2.879 -1.252 0.293 0.00 0.00 +0.057 A ATOM 33 C LIG 1 -2.889 -2.530 -0.268 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 -1.685 -3.711 0.086 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -3.914 -2.855 -1.138 0.00 0.00 +0.134 A ATOM 36 N LIG 1 -4.911 -2.010 -1.486 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 -4.910 -0.767 -0.958 0.00 0.00 +0.123 A ATOM 38 C LIG 1 -3.915 -0.379 -0.053 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 -5.949 0.124 -1.283 0.00 0.00 -0.311 N ATOM 40 C LIG 1 -7.003 -0.485 -2.126 0.00 0.00 +0.134 C ATOM 41 C LIG 1 -8.139 0.524 -2.349 0.00 0.00 +0.178 C ATOM 42 O LIG 1 -7.654 1.738 -2.947 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -6.670 2.345 -2.095 0.00 0.00 +0.178 C ATOM 44 C LIG 1 -5.474 1.409 -1.847 0.00 0.00 +0.134 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 7