REMARK Name = BDB022517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.479 1.195 0.381 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.158 -0.036 -0.235 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.828 -0.450 -0.341 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.223 0.344 0.156 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -0.110 1.564 0.767 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.440 1.983 0.884 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.743 4.891 2.183 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.759 3.490 1.773 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.575 3.337 0.313 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.165 2.874 -0.117 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.845 1.560 0.489 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.377 1.372 1.867 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.753 2.714 2.534 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.628 -0.092 0.035 0.00 0.00 +0.017 A ATOM 15 C LIG 1 2.524 -0.027 1.114 0.00 0.00 +0.131 A ATOM 16 F LIG 1 2.117 0.436 2.307 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.851 -0.442 0.996 0.00 0.00 +0.044 A ATOM 18 C LIG 1 4.331 -0.947 -0.218 0.00 0.00 -0.031 A ATOM 19 C LIG 1 3.456 -1.012 -1.308 0.00 0.00 +0.005 A ATOM 20 C LIG 1 2.126 -0.593 -1.181 0.00 0.00 +0.011 A BRANCH 18 21 ATOM 21 C LIG 1 5.769 -1.390 -0.345 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.665 -0.235 -0.325 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 6.373 0.416 -1.053 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.058 -0.608 -0.535 0.00 0.00 +0.054 C ATOM 25 C LIG 1 8.688 -1.391 0.616 0.00 0.00 +0.019 C ATOM 26 C LIG 1 10.191 -1.217 0.408 0.00 0.00 +0.002 C ATOM 27 C LIG 1 10.361 0.057 -0.422 0.00 0.00 +0.002 C ATOM 28 C LIG 1 8.958 0.625 -0.604 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 4 14 BRANCH 2 29 ATOM 29 N LIG 1 -3.259 -0.781 -0.708 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -4.141 -0.312 -0.504 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -3.253 -1.965 -1.398 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -2.285 -2.600 -1.794 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.629 -2.441 -1.714 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -5.563 -2.945 -0.713 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -6.785 -3.359 -1.105 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -7.181 -3.305 -2.535 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -8.293 -3.665 -2.898 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -6.227 -2.832 -3.400 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -6.490 -2.811 -4.379 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -4.978 -2.414 -3.010 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -5.121 -3.025 0.715 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -6.016 -3.691 1.493 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.937 -3.664 0.861 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.989 -1.791 1.265 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 8