REMARK Name = BDB058827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.288 0.980 0.360 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.807 1.333 -0.898 0.00 0.00 +0.128 A ATOM 3 C LIG 1 1.927 1.721 -1.912 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.544 1.747 -1.685 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.028 1.391 -0.440 0.00 0.00 +0.122 A ATOM 6 C LIG 1 0.904 1.012 0.578 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.621 -0.689 1.656 0.00 0.00 +0.037 C ATOM 8 C LIG 1 3.160 0.565 1.468 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 4.510 -0.859 2.830 0.00 0.00 +0.333 C ATOM 10 O LIG 1 4.628 -0.093 3.770 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 5.228 -1.992 2.778 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 5.755 -1.960 3.603 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 3.336 -1.867 0.756 0.00 0.00 +0.042 C BRANCH 13 15 ATOM 14 C LIG 1 2.238 -3.396 2.496 0.00 0.00 +0.004 C ATOM 15 C LIG 1 2.100 -2.680 1.161 0.00 0.00 +0.001 C ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 4.170 1.285 -1.026 0.00 0.00 -0.487 OA BRANCH 16 17 ATOM 17 C LIG 1 4.711 1.322 -2.345 0.00 0.00 +0.264 C BRANCH 17 18 ATOM 18 C LIG 1 6.183 0.992 -2.290 0.00 0.00 -0.008 A ATOM 19 C LIG 1 6.665 -0.034 -1.470 0.00 0.00 +0.026 A ATOM 20 C LIG 1 8.021 -0.320 -1.484 0.00 0.00 +0.111 A ATOM 21 N LIG 1 8.917 0.328 -2.258 0.00 0.00 -0.263 NA ATOM 22 C LIG 1 8.434 1.309 -3.049 0.00 0.00 +0.111 A ATOM 23 C LIG 1 7.096 1.670 -3.104 0.00 0.00 +0.026 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 24 ATOM 24 O LIG 1 -1.293 1.374 -0.089 0.00 0.00 -0.487 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.239 1.762 -1.081 0.00 0.00 +0.264 C BRANCH 25 26 ATOM 26 C LIG 1 -3.614 1.670 -0.471 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -4.327 0.464 -0.495 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -5.611 0.350 0.089 0.00 0.00 +0.042 A ATOM 29 C LIG 1 -6.180 1.475 0.717 0.00 0.00 +0.075 A ATOM 30 N LIG 1 -7.392 1.449 1.292 0.00 0.00 -0.242 NA ATOM 31 C LIG 1 -8.108 0.292 1.275 0.00 0.00 +0.148 A ATOM 32 C LIG 1 -7.621 -0.869 0.680 0.00 0.00 +0.078 A ATOM 33 C LIG 1 -5.457 2.659 0.747 0.00 0.00 +0.029 A ATOM 34 C LIG 1 -6.364 -0.845 0.082 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -4.189 2.768 0.169 0.00 0.00 +0.009 A BRANCH 31 36 ATOM 36 C LIG 1 -9.483 0.253 1.928 0.00 0.00 +0.434 C ATOM 37 F LIG 1 -9.538 -0.631 2.967 0.00 0.00 -0.164 F ATOM 38 F LIG 1 -10.457 -0.152 1.059 0.00 0.00 -0.164 F ATOM 39 F LIG 1 -9.908 1.446 2.430 0.00 0.00 -0.164 F ENDBRANCH 31 36 BRANCH 34 40 ATOM 40 O LIG 1 -5.785 -1.925 -0.539 0.00 0.00 -0.494 OA ATOM 41 C LIG 1 -6.482 -3.164 -0.504 0.00 0.00 +0.277 C ENDBRANCH 34 40 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 13