REMARK Name = BDB051991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.147 0.912 -0.624 0.00 0.00 +0.117 A ATOM 2 C LIG 1 -1.997 -0.411 -0.246 0.00 0.00 +0.163 A ATOM 3 O LIG 1 -0.704 -0.769 -0.540 0.00 0.00 -0.436 OA ATOM 4 C LIG 1 -0.152 0.352 -1.095 0.00 0.00 +0.235 A ATOM 5 N LIG 1 -0.980 1.373 -1.196 0.00 0.00 -0.210 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.593 3.401 -0.249 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -5.225 2.562 0.801 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -4.093 1.744 0.688 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -3.323 1.748 -0.482 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.686 2.607 -1.525 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -4.816 3.421 -1.409 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -7.477 4.282 0.902 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -6.670 4.244 -0.268 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.824 -1.469 0.316 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -4.169 -1.607 -0.052 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -4.959 -2.625 0.493 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -4.420 -3.528 1.420 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -3.070 -3.403 1.776 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -2.283 -2.384 1.229 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 C LIG 1 -5.267 -4.640 1.990 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -6.580 -4.300 2.115 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -5.242 -5.759 1.215 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -4.867 -5.035 3.231 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 1.267 0.251 -1.534 0.00 0.00 +0.324 C BRANCH 24 25 ATOM 25 O LIG 1 2.068 0.154 -0.355 0.00 0.00 -0.483 OA BRANCH 25 26 ATOM 26 C LIG 1 3.419 0.045 -0.528 0.00 0.00 +0.122 A ATOM 27 C LIG 1 4.151 -0.057 0.657 0.00 0.00 +0.052 A ATOM 28 C LIG 1 5.550 -0.175 0.641 0.00 0.00 -0.005 A ATOM 29 C LIG 1 6.298 -0.281 1.941 0.00 0.00 +0.047 C ATOM 30 C LIG 1 6.225 -0.192 -0.590 0.00 0.00 +0.124 A ATOM 31 C LIG 1 5.491 -0.089 -1.776 0.00 0.00 +0.049 A ATOM 32 C LIG 1 4.095 0.029 -1.745 0.00 0.00 +0.049 A BRANCH 30 33 ATOM 33 O LIG 1 7.588 -0.310 -0.518 0.00 0.00 -0.481 OA BRANCH 33 34 ATOM 34 C LIG 1 8.309 -0.329 -1.753 0.00 0.00 +0.349 C BRANCH 34 35 ATOM 35 C LIG 1 9.791 -0.466 -1.444 0.00 0.00 +0.343 C ATOM 36 O LIG 1 10.664 -0.517 -2.299 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 10.061 -0.528 -0.117 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 9.220 -0.470 0.388 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