REMARK Name = BDB056658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.255 1.106 0.606 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.751 0.045 0.316 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.226 0.064 -1.173 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.358 1.465 -1.788 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.168 2.642 -0.826 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.400 2.889 0.064 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.045 2.400 0.083 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.748 3.358 0.413 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.358 -1.391 0.692 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.580 -2.130 -0.052 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.869 -3.460 0.269 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.222 -4.069 1.339 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.590 -5.699 1.744 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.719 -3.365 2.083 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.014 -2.039 1.755 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.491 -0.764 -1.408 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.439 -1.879 -2.263 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.574 -2.660 -2.482 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.484 -4.026 -3.524 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.779 -2.343 -1.861 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.847 -1.238 -1.015 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.712 -0.454 -0.790 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.133 1.081 1.818 0.00 0.00 +0.095 C ATOM 24 C LIG 1 0.301 1.032 3.107 0.00 0.00 +0.030 C BRANCH 23 25 ATOM 25 C LIG 1 2.278 0.066 1.856 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 S LIG 1 3.514 0.382 0.604 0.00 0.00 -0.027 S ATOM 27 O LIG 1 2.971 0.029 -0.694 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 4.054 1.706 0.850 0.00 0.00 -0.174 OA BRANCH 26 30 ATOM 29 C LIG 1 4.376 -2.235 0.880 0.00 0.00 +0.031 C ATOM 30 C LIG 1 4.834 -0.786 0.987 0.00 0.00 +0.124 C ATOM 31 C LIG 1 6.028 -0.538 0.067 0.00 0.00 +0.031 C ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 -0.883 3.936 -1.642 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 -1.951 4.285 -2.640 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -2.048 3.853 -3.776 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -2.868 5.141 -2.153 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -3.478 5.290 -2.906 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9