REMARK Name = BDB042722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -7.374 2.014 -1.074 0.00 0.00 -0.266 OA ATOM 2 C LIG 1 -6.256 1.613 -0.772 0.00 0.00 +0.273 A ATOM 3 C LIG 1 -5.051 2.180 -1.392 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -3.809 1.698 -0.995 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -2.620 2.221 -1.516 0.00 0.00 +0.040 A ATOM 6 N LIG 1 -1.364 1.702 -1.162 0.00 0.00 -0.339 N ATOM 7 H LIG 1 -0.609 2.351 -1.370 0.00 0.00 +0.146 HD ATOM 8 C LIG 1 -1.304 1.099 0.181 0.00 0.00 +0.087 C ATOM 9 C LIG 1 -2.413 0.019 0.356 0.00 0.00 +0.093 C ATOM 10 C LIG 1 -2.717 3.189 -2.521 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -3.966 3.666 -2.921 0.00 0.00 +0.126 A ATOM 12 F LIG 1 -4.032 4.611 -3.867 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.773 0.602 -0.018 0.00 0.00 +0.080 A ATOM 14 N LIG 1 -4.843 0.107 0.534 0.00 0.00 -0.175 NA ATOM 15 C LIG 1 -5.139 3.180 -2.359 0.00 0.00 +0.052 A ATOM 16 N LIG 1 -6.049 0.628 0.166 0.00 0.00 -0.242 N ATOM 17 H LIG 1 -6.871 0.212 0.593 0.00 0.00 +0.192 HD ENDROOT BRANCH 9 18 ATOM 18 C LIG 1 -2.181 -1.337 -0.306 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -2.211 -1.528 -1.695 0.00 0.00 +0.130 A ATOM 20 F LIG 1 -2.493 -0.514 -2.522 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -1.984 -2.775 -2.269 0.00 0.00 +0.077 A ATOM 22 C LIG 1 -1.733 -3.862 -1.448 0.00 0.00 +0.126 A ATOM 23 F LIG 1 -1.519 -5.067 -1.990 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -1.715 -3.721 -0.067 0.00 0.00 +0.039 A ATOM 25 C LIG 1 -1.944 -2.466 0.502 0.00 0.00 +0.010 A ENDBRANCH 9 18 BRANCH 8 26 ATOM 26 C LIG 1 0.139 0.602 0.482 0.00 0.00 +0.013 C ATOM 27 C LIG 1 1.201 1.706 0.249 0.00 0.00 +0.021 C ATOM 28 C LIG 1 2.457 1.559 1.121 0.00 0.00 +0.085 C ATOM 29 N LIG 1 2.770 0.145 1.333 0.00 0.00 -0.299 NA ATOM 30 C LIG 1 1.713 -0.496 2.134 0.00 0.00 +0.085 C ATOM 31 C LIG 1 0.310 0.095 1.920 0.00 0.00 +0.021 C BRANCH 29 32 ATOM 32 C LIG 1 4.134 -0.102 1.841 0.00 0.00 +0.057 C ATOM 33 C LIG 1 5.199 0.298 0.799 0.00 0.00 +0.024 C ATOM 34 C LIG 1 5.058 -0.470 -0.521 0.00 0.00 +0.077 C ATOM 35 C LIG 1 4.479 -1.870 -0.354 0.00 0.00 +0.249 C ATOM 36 F LIG 1 5.005 -2.678 -1.316 0.00 0.00 -0.206 F ATOM 37 F LIG 1 3.142 -1.857 -0.589 0.00 0.00 -0.206 F ATOM 38 C LIG 1 4.744 -2.492 1.006 0.00 0.00 +0.077 C ATOM 39 C LIG 1 4.430 -1.581 2.200 0.00 0.00 +0.024 C ENDBRANCH 29 32 ENDBRANCH 8 26 TORSDOF 3