REMARK Name = BDB044788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.902 -0.627 1.216 0.00 0.00 +0.038 C ATOM 2 C LIG 1 -1.512 0.753 0.778 0.00 0.00 +0.101 C ATOM 3 C LIG 1 -2.718 0.788 -0.141 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.762 1.477 0.485 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.986 1.703 -0.111 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.151 1.234 -1.411 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.107 0.574 -2.079 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.652 1.485 -2.217 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.371 1.896 1.744 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.940 2.419 2.393 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.878 0.356 -1.447 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.068 1.515 2.023 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.480 1.754 3.067 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.297 1.514 0.183 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.895 1.010 1.017 0.00 0.00 +0.150 C ATOM 16 N LIG 1 0.435 -0.197 1.786 0.00 0.00 -0.298 NA ATOM 17 H LIG 1 0.270 0.137 2.745 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.420 3.026 0.035 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.800 3.567 -1.206 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.044 2.738 -2.234 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.930 4.945 -1.393 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.407 5.584 -2.919 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.677 5.817 -0.337 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.301 5.304 0.903 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.175 3.922 1.088 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 2.097 0.646 0.117 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.804 -0.445 0.578 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.304 -0.972 1.291 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.398 1.292 -0.881 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.868 -1.110 -0.158 0.00 0.00 +0.073 C ATOM 31 C LIG 1 5.075 -0.203 -0.412 0.00 0.00 +0.025 C ATOM 32 C LIG 1 6.248 -0.963 -1.045 0.00 0.00 +0.033 C ATOM 33 C LIG 1 5.816 -2.147 -1.915 0.00 0.00 +0.115 C ATOM 34 C LIG 1 4.433 -1.938 -2.523 0.00 0.00 +0.033 C ATOM 35 C LIG 1 3.349 -1.758 -1.455 0.00 0.00 +0.025 C BRANCH 33 36 ATOM 36 O LIG 1 5.793 -3.321 -1.104 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 5.599 -4.075 -1.685 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -1.625 -1.390 2.375 0.00 0.00 +0.023 C BRANCH 38 40 ATOM 39 C LIG 1 -3.638 -2.466 3.444 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -3.120 -1.702 2.230 0.00 0.00 -0.002 C ENDBRANCH 38 40 ENDBRANCH 1 38 BRANCH 1 41 ATOM 41 C LIG 1 -0.488 -1.602 0.056 0.00 0.00 +0.023 C BRANCH 41 42 ATOM 42 C LIG 1 -1.505 -2.629 -0.445 0.00 0.00 -0.002 C ATOM 43 C LIG 1 -0.994 -3.341 -1.695 0.00 0.00 +0.004 C ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 8