REMARK Name = BDB051992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.810 0.679 -0.891 0.00 0.00 +0.117 A ATOM 2 C LIG 1 -2.011 0.419 0.454 0.00 0.00 +0.163 A ATOM 3 O LIG 1 -0.773 0.275 1.029 0.00 0.00 -0.436 OA ATOM 4 C LIG 1 0.112 0.493 0.006 0.00 0.00 +0.235 A ATOM 5 N LIG 1 -0.458 0.763 -1.152 0.00 0.00 -0.210 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.724 1.280 -3.958 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -3.539 2.018 -3.938 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.587 1.812 -2.933 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -2.812 0.869 -1.924 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.989 0.112 -1.962 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -4.942 0.318 -2.970 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -6.816 0.898 -5.019 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.572 1.586 -4.986 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.139 0.319 1.370 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.231 1.185 1.264 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -5.309 1.085 2.150 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -5.313 0.124 3.165 0.00 0.00 +0.130 A ATOM 18 C LIG 1 -4.227 -0.743 3.280 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.147 -0.641 2.391 0.00 0.00 +0.015 A BRANCH 17 20 ATOM 20 O LIG 1 -6.425 0.142 3.956 0.00 0.00 -0.406 OA BRANCH 20 21 ATOM 21 C LIG 1 -6.452 -0.726 5.075 0.00 0.00 +0.575 C ATOM 22 F LIG 1 -7.599 -0.518 5.756 0.00 0.00 -0.133 F ATOM 23 F LIG 1 -5.418 -0.476 5.906 0.00 0.00 -0.133 F ATOM 24 F LIG 1 -6.423 -2.019 4.690 0.00 0.00 -0.133 F ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 25 ATOM 25 C LIG 1 1.557 0.460 0.373 0.00 0.00 +0.324 C BRANCH 25 26 ATOM 26 O LIG 1 2.270 -0.175 -0.698 0.00 0.00 -0.483 OA BRANCH 26 27 ATOM 27 C LIG 1 3.599 -0.308 -0.406 0.00 0.00 +0.122 A ATOM 28 C LIG 1 4.123 -1.594 -0.357 0.00 0.00 +0.052 A ATOM 29 C LIG 1 5.485 -1.797 -0.087 0.00 0.00 -0.005 A ATOM 30 C LIG 1 6.028 -3.197 -0.012 0.00 0.00 +0.047 C ATOM 31 C LIG 1 6.324 -0.685 0.118 0.00 0.00 +0.124 A ATOM 32 C LIG 1 5.793 0.605 0.024 0.00 0.00 +0.049 A ATOM 33 C LIG 1 4.433 0.795 -0.243 0.00 0.00 +0.049 A BRANCH 31 34 ATOM 34 O LIG 1 7.635 -0.975 0.389 0.00 0.00 -0.481 OA BRANCH 34 35 ATOM 35 C LIG 1 8.500 0.111 0.691 0.00 0.00 +0.349 C BRANCH 35 36 ATOM 36 C LIG 1 9.890 -0.400 1.021 0.00 0.00 +0.343 C ATOM 37 O LIG 1 10.286 -1.553 1.050 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 10.745 0.612 1.301 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 11.594 0.151 1.479 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 12