REMARK Name = BDB037636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.982 1.714 0.871 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.778 0.896 0.055 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.319 -0.230 -0.598 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -2.478 -0.892 -1.061 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -3.588 -0.209 -0.730 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 0.129 -0.573 -0.682 0.00 0.00 +0.102 C ATOM 7 C LIG 1 0.956 0.700 -0.400 0.00 0.00 +0.173 C ATOM 8 N LIG 1 -3.135 0.981 -0.242 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.408 1.500 0.811 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.188 1.949 1.659 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.328 -1.769 0.236 0.00 0.00 +0.051 A ATOM 12 N LIG 1 0.345 -2.982 -0.386 0.00 0.00 -0.256 NA ATOM 13 C LIG 1 0.540 -4.089 0.372 0.00 0.00 +0.149 A ATOM 14 C LIG 1 0.700 -4.053 1.741 0.00 0.00 +0.141 A ATOM 15 F LIG 1 0.883 -5.179 2.441 0.00 0.00 -0.204 F ATOM 16 C LIG 1 0.664 -2.828 2.381 0.00 0.00 +0.041 A ATOM 17 C LIG 1 0.476 -1.670 1.623 0.00 0.00 +0.027 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.003 2.107 -0.272 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.391 1.905 -0.254 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.260 2.997 -0.315 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.750 4.290 -0.415 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.372 4.495 -0.466 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.497 3.408 -0.403 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.388 0.466 -0.209 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.761 0.655 0.715 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.193 0.058 -1.245 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.755 -0.175 -2.366 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.640 -0.118 -0.946 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.296 0.617 0.051 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.666 0.415 0.301 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.371 -0.518 -0.476 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.723 -1.239 -1.479 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.363 -1.038 -1.715 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.369 1.224 1.364 0.00 0.00 +0.417 C ATOM 35 F LIG 1 6.612 1.382 2.486 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.541 0.671 1.781 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.675 2.481 0.940 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.597 1.531 3.270 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.495 2.432 2.045 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.589 -2.193 -1.822 0.00 0.00 +0.128 C ATOM 41 C LIG 1 -3.122 -3.319 -0.938 0.00 0.00 +0.035 C BRANCH 40 42 ATOM 42 N LIG 1 -3.537 -1.952 -2.947 0.00 0.00 -0.274 N ATOM 43 H LIG 1 -4.304 -1.340 -2.637 0.00 0.00 +0.158 HD BRANCH 42 44 ATOM 44 C LIG 1 -3.705 -2.784 -3.975 0.00 0.00 +0.167 C ATOM 45 N LIG 1 -3.861 -3.514 -4.858 0.00 0.00 -0.174 NA ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 4 40 TORSDOF 9