REMARK Name = BDB042822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -7.217 -2.374 1.387 0.00 0.00 -0.266 OA ATOM 2 C LIG 1 -6.104 -1.912 1.166 0.00 0.00 +0.273 A ATOM 3 C LIG 1 -5.028 -2.749 0.620 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -3.792 -2.164 0.359 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -2.735 -2.907 -0.168 0.00 0.00 +0.040 A ATOM 6 N LIG 1 -1.468 -2.351 -0.370 0.00 0.00 -0.339 N ATOM 7 H LIG 1 -0.908 -2.896 -1.027 0.00 0.00 +0.146 HD ATOM 8 C LIG 1 -1.438 -0.898 -0.651 0.00 0.00 +0.087 C ATOM 9 C LIG 1 -2.219 -0.119 0.452 0.00 0.00 +0.092 C ATOM 10 C LIG 1 -2.929 -4.280 -0.359 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -4.170 -4.862 -0.100 0.00 0.00 +0.126 A ATOM 12 F LIG 1 -4.336 -6.173 -0.313 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.612 -0.740 0.678 0.00 0.00 +0.080 A ATOM 14 N LIG 1 -4.567 -0.018 1.192 0.00 0.00 -0.175 NA ATOM 15 C LIG 1 -5.230 -4.108 0.381 0.00 0.00 +0.052 A ATOM 16 N LIG 1 -5.780 -0.599 1.406 0.00 0.00 -0.242 N ATOM 17 H LIG 1 -6.501 -0.004 1.802 0.00 0.00 +0.192 HD ENDROOT BRANCH 9 18 ATOM 18 C LIG 1 -2.346 1.379 0.171 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -1.866 2.365 1.053 0.00 0.00 +0.045 A ATOM 20 CL LIG 1 -1.046 1.980 2.525 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -2.018 3.724 0.755 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.655 4.124 -0.417 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -3.151 3.166 -1.294 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.003 1.809 -1.003 0.00 0.00 +0.006 A ENDBRANCH 9 18 BRANCH 8 25 ATOM 25 C LIG 1 0.064 -0.532 -0.869 0.00 0.00 +0.013 C ATOM 26 C LIG 1 0.326 0.833 -1.510 0.00 0.00 +0.021 C ATOM 27 C LIG 1 1.805 0.975 -1.903 0.00 0.00 +0.085 C ATOM 28 N LIG 1 2.741 0.286 -0.992 0.00 0.00 -0.299 NA ATOM 29 C LIG 1 2.202 0.197 0.359 0.00 0.00 +0.085 C ATOM 30 C LIG 1 0.954 -0.701 0.379 0.00 0.00 +0.021 C BRANCH 28 31 ATOM 31 C LIG 1 4.120 0.785 -1.165 0.00 0.00 +0.057 C ATOM 32 C LIG 1 5.161 -0.339 -0.973 0.00 0.00 +0.024 C ATOM 33 C LIG 1 5.621 -0.562 0.463 0.00 0.00 +0.077 C ATOM 34 C LIG 1 6.033 0.740 1.122 0.00 0.00 +0.249 C ATOM 35 F LIG 1 6.359 0.507 2.418 0.00 0.00 -0.206 F ATOM 36 F LIG 1 7.160 1.202 0.519 0.00 0.00 -0.206 F ATOM 37 C LIG 1 4.965 1.815 1.056 0.00 0.00 +0.077 C ATOM 38 C LIG 1 4.495 2.058 -0.377 0.00 0.00 +0.024 C ENDBRANCH 28 31 ENDBRANCH 8 25 TORSDOF 3