REMARK Name = BDB026079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.869 -0.478 0.328 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.713 0.927 0.212 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.539 1.486 -0.067 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.667 0.666 -0.222 0.00 0.00 +0.020 A ATOM 5 C LIG 1 1.503 -0.719 -0.103 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.550 -1.548 -0.243 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.259 -1.287 0.167 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -2.334 -3.732 -1.208 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.438 -2.755 -0.784 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.105 -3.297 0.429 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.561 -3.300 0.262 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.713 -2.587 1.676 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.828 -3.542 2.869 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.270 -2.015 1.629 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.159 -1.001 0.565 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.911 -1.296 -0.679 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.979 1.241 -0.515 0.00 0.00 -0.008 A ATOM 18 C LIG 1 3.974 0.717 -1.403 0.00 0.00 +0.021 A ATOM 19 C LIG 1 5.135 1.468 -1.432 0.00 0.00 +0.004 A ATOM 20 S LIG 1 4.987 2.860 -0.441 0.00 0.00 -0.100 S ATOM 21 C LIG 1 3.422 2.408 0.077 0.00 0.00 +0.054 A BRANCH 19 22 ATOM 22 C LIG 1 6.388 1.230 -2.235 0.00 0.00 +0.127 C BRANCH 22 23 ATOM 23 N LIG 1 7.329 0.249 -1.684 0.00 0.00 -0.293 NA ATOM 24 C LIG 1 6.842 -1.137 -1.626 0.00 0.00 +0.113 C ATOM 25 C LIG 1 6.652 -1.654 -0.190 0.00 0.00 +0.175 C ATOM 26 O LIG 1 7.856 -1.599 0.589 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.719 -0.512 0.219 0.00 0.00 +0.175 C ATOM 28 C LIG 1 7.967 0.663 -0.425 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.883 1.690 0.416 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.687 1.103 0.627 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.018 3.055 0.422 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -1.149 3.901 0.268 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.420 3.476 0.695 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -4.479 3.434 -0.305 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -5.720 3.835 0.037 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -6.010 4.314 1.412 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -7.136 4.664 1.736 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.941 4.331 2.274 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -5.134 4.676 3.208 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.674 3.930 1.933 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -4.145 2.970 -1.688 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.112 3.654 -2.235 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -5.194 3.103 -2.543 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.813 1.654 -1.703 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7