REMARK Name = BDB056092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.344 -0.583 0.327 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.274 0.929 0.615 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.601 1.650 0.537 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.859 2.275 1.758 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.996 3.018 1.991 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.904 3.129 0.938 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.666 2.507 -0.300 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.347 4.043 1.160 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.829 2.019 2.650 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -1.782 2.345 3.604 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.504 1.757 -0.508 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -0.851 1.214 2.081 0.00 0.00 +0.230 C ATOM 13 O LIG 1 0.148 0.807 2.653 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.233 1.401 -0.422 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.703 0.174 -0.599 0.00 0.00 +0.150 C ATOM 16 N LIG 1 0.072 -0.961 0.136 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.515 -1.013 1.060 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.443 2.736 -0.145 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.080 3.903 -0.728 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.157 3.811 -1.526 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.492 5.155 -0.493 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -0.168 6.572 -1.215 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.603 5.267 0.337 0.00 0.00 +0.023 A ATOM 24 C LIG 1 2.134 4.124 0.933 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.558 2.871 0.696 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 0.862 -0.241 -2.081 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.901 -1.077 -2.413 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.881 -1.325 -3.396 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 0.098 0.123 -2.976 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.900 -1.658 -1.510 0.00 0.00 +0.078 C ATOM 31 C LIG 1 4.117 -0.749 -1.226 0.00 0.00 +0.057 C ATOM 32 C LIG 1 5.016 -2.007 -1.355 0.00 0.00 +0.067 C ATOM 33 C LIG 1 6.321 -1.776 -2.100 0.00 0.00 +0.041 C ATOM 34 C LIG 1 3.878 -2.638 -2.202 0.00 0.00 +0.057 C BRANCH 32 35 ATOM 35 O LIG 1 5.292 -2.676 -0.104 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 5.669 -3.539 -0.348 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 37 ATOM 37 C LIG 1 -2.047 -1.432 1.409 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -1.160 -3.749 0.726 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -2.402 -2.905 1.049 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -3.375 -2.964 -0.142 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.102 -3.531 2.274 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6