REMARK Name = BDB009676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.776 0.408 0.110 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -0.595 -0.166 0.012 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.748 0.686 0.630 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.233 1.803 1.538 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.134 2.637 0.861 0.00 0.00 +0.055 C ATOM 6 C LIG 1 0.310 3.705 1.890 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.043 1.703 0.570 0.00 0.00 +0.223 C ATOM 8 O LIG 1 2.197 2.104 0.736 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.980 -0.552 -1.421 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.809 -1.669 -1.636 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.203 -2.032 -2.926 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.772 -1.283 -4.017 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.257 -1.728 -5.606 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.950 -0.176 -3.828 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.558 0.188 -2.537 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.780 -0.168 1.366 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.443 -0.907 2.513 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.404 -1.686 3.158 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.968 -2.589 4.557 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.709 -1.743 2.678 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.057 -1.014 1.542 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.100 -0.231 0.891 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.944 -0.531 0.167 0.00 0.00 +0.079 C BRANCH 23 25 ATOM 24 C LIG 1 3.468 -0.931 2.194 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.071 -1.094 1.608 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.913 -1.654 -0.891 0.00 0.00 +0.063 C BRANCH 26 27 ATOM 27 C LIG 1 3.191 -2.495 -1.024 0.00 0.00 +0.220 C BRANCH 27 28 ATOM 28 C LIG 1 4.388 -1.708 -1.582 0.00 0.00 +0.415 C ATOM 29 F LIG 1 4.093 -1.081 -2.739 0.00 0.00 -0.168 F ATOM 30 F LIG 1 4.846 -0.790 -0.708 0.00 0.00 -0.168 F ATOM 31 F LIG 1 5.410 -2.566 -1.834 0.00 0.00 -0.168 F ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 O LIG 1 2.861 -3.630 -1.859 0.00 0.00 -0.383 OA ATOM 33 H LIG 1 3.700 -4.056 -2.120 0.00 0.00 +0.210 HD ENDBRANCH 27 32 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -0.623 3.336 -0.420 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 0.450 4.142 -1.105 0.00 0.00 +0.306 C ATOM 36 O LIG 1 0.695 5.321 -0.913 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 1.157 3.418 -1.990 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 1.868 4.026 -2.284 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11