REMARK Name = BDB016645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.962 -0.400 1.183 0.00 0.00 +0.061 A ATOM 2 C LIG 1 4.779 -0.848 1.816 0.00 0.00 +0.045 A ATOM 3 C LIG 1 3.671 -0.881 0.957 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.796 -0.494 -0.430 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.563 -0.655 -1.002 0.00 0.00 +0.221 A ATOM 6 O LIG 1 2.095 -0.452 -2.232 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.966 -1.272 -2.558 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -0.182 -1.171 -1.536 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -0.969 0.077 -1.588 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -1.588 0.244 -0.255 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -2.155 1.623 -0.001 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.497 1.508 0.370 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -4.279 2.599 0.678 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.674 3.854 0.601 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -2.326 3.993 0.222 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -4.595 5.260 0.973 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.886 0.177 0.363 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -4.811 -0.171 0.572 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -1.554 2.869 -0.086 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.413 -0.118 0.680 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -2.840 -0.660 -0.016 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.924 -1.871 -0.139 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.326 -1.252 -0.072 0.00 0.00 +0.141 C ATOM 24 N LIG 1 1.765 -1.075 0.026 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.944 -0.066 -1.086 0.00 0.00 +0.016 A ATOM 26 N LIG 1 2.397 -1.230 1.209 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 6.045 -0.038 -0.207 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 -0.739 -0.320 2.154 0.00 0.00 -0.002 A ATOM 29 C LIG 1 -1.132 -1.546 2.707 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.256 -2.623 1.920 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.422 -1.669 4.070 0.00 0.00 +0.078 A ATOM 32 CL LIG 1 -1.916 -3.186 4.723 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.326 -0.567 4.915 0.00 0.00 +0.043 A ATOM 34 C LIG 1 -0.941 0.658 4.383 0.00 0.00 +0.043 A ATOM 35 CL LIG 1 -0.827 2.035 5.408 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -0.650 0.786 3.023 0.00 0.00 +0.027 A ENDBRANCH 20 28 BRANCH 1 38 ATOM 37 O LIG 1 7.517 -1.227 2.778 0.00 0.00 -0.245 OA ATOM 38 C LIG 1 7.181 -0.337 2.019 0.00 0.00 +0.337 C BRANCH 38 39 ATOM 39 O LIG 1 7.851 0.826 1.874 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 7.377 1.507 1.360 0.00 0.00 +0.295 HD ENDBRANCH 38 39 ENDBRANCH 1 38 BRANCH 9 41 ATOM 41 C LIG 1 -1.762 0.327 -2.785 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.711 -0.748 -3.219 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.217 -0.752 -4.642 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -2.303 -1.845 -4.171 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 9 41 TORSDOF 5