REMARK Name = BDB052011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.054 1.192 0.765 0.00 0.00 +0.117 A ATOM 2 C LIG 1 -1.985 -0.188 0.848 0.00 0.00 +0.163 A ATOM 3 O LIG 1 -0.654 -0.523 0.879 0.00 0.00 -0.436 OA ATOM 4 C LIG 1 0.006 0.674 0.830 0.00 0.00 +0.235 A ATOM 5 N LIG 1 -0.784 1.729 0.794 0.00 0.00 -0.210 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.523 3.664 0.509 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.450 4.015 1.332 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.315 3.204 1.409 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -3.241 2.018 0.671 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.311 1.677 -0.167 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -5.448 2.492 -0.243 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -7.669 4.253 -0.325 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -6.570 4.543 0.529 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.910 -1.308 0.942 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.623 -2.522 0.298 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -3.505 -3.614 0.374 0.00 0.00 +0.055 A ATOM 17 C LIG 1 -4.682 -3.484 1.124 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -4.975 -2.286 1.775 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -4.093 -1.207 1.685 0.00 0.00 +0.011 A BRANCH 16 20 ATOM 20 C LIG 1 -3.165 -4.915 -0.310 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -2.358 -5.705 0.449 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -4.262 -5.670 -0.600 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -2.515 -4.740 -1.494 0.00 0.00 -0.166 F ENDBRANCH 16 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 1.494 0.619 0.863 0.00 0.00 +0.324 C BRANCH 24 25 ATOM 25 O LIG 1 1.922 0.007 -0.354 0.00 0.00 -0.483 OA BRANCH 25 26 ATOM 26 C LIG 1 3.267 -0.167 -0.522 0.00 0.00 +0.122 A ATOM 27 C LIG 1 3.630 -0.784 -1.720 0.00 0.00 +0.052 A ATOM 28 C LIG 1 4.976 -1.031 -2.033 0.00 0.00 -0.005 A ATOM 29 C LIG 1 5.328 -1.691 -3.338 0.00 0.00 +0.047 C ATOM 30 C LIG 1 5.977 -0.658 -1.121 0.00 0.00 +0.124 A ATOM 31 C LIG 1 5.612 -0.029 0.073 0.00 0.00 +0.049 A ATOM 32 C LIG 1 4.265 0.213 0.372 0.00 0.00 +0.049 A BRANCH 30 33 ATOM 33 O LIG 1 7.261 -0.933 -1.506 0.00 0.00 -0.481 OA BRANCH 33 34 ATOM 34 C LIG 1 8.295 -0.849 -0.537 0.00 0.00 +0.349 C BRANCH 34 35 ATOM 35 C LIG 1 8.888 0.539 -0.353 0.00 0.00 +0.343 C ATOM 36 O LIG 1 8.578 1.572 -0.921 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 9.873 0.550 0.573 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 10.174 1.484 0.580 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11