REMARK Name = BDB052072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.413 1.166 -0.743 0.00 0.00 +0.235 A ATOM 2 O LIG 1 -1.137 0.568 0.252 0.00 0.00 -0.436 OA ATOM 3 C LIG 1 -2.423 0.529 -0.228 0.00 0.00 +0.163 A ATOM 4 C LIG 1 -2.401 1.090 -1.493 0.00 0.00 +0.119 A ATOM 5 N LIG 1 -1.128 1.526 -1.792 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.410 -0.025 0.686 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -4.682 0.549 0.812 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -5.632 0.011 1.691 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -5.322 -1.108 2.463 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -4.052 -1.677 2.348 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -3.103 -1.141 1.472 0.00 0.00 +0.015 A BRANCH 9 12 ATOM 12 O LIG 1 -6.144 -1.735 3.354 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -7.455 -1.223 3.519 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -8.106 -1.982 4.429 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -7.428 0.048 3.975 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -8.146 -1.272 2.360 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -3.504 1.242 -2.416 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.610 2.392 -3.192 0.00 0.00 +0.120 A ATOM 19 N LIG 1 -4.610 2.629 -4.077 0.00 0.00 -0.263 NA ATOM 20 C LIG 1 -5.538 1.659 -4.215 0.00 0.00 +0.111 A ATOM 21 C LIG 1 -5.513 0.467 -3.510 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.477 0.256 -2.600 0.00 0.00 +0.013 A ENDBRANCH 4 17 BRANCH 1 23 ATOM 23 C LIG 1 1.041 1.355 -0.490 0.00 0.00 +0.324 C BRANCH 23 24 ATOM 24 O LIG 1 1.641 0.060 -0.482 0.00 0.00 -0.483 OA BRANCH 24 30 ATOM 25 C LIG 1 5.405 -2.925 0.077 0.00 0.00 +0.047 C ATOM 26 C LIG 1 4.875 -1.518 0.038 0.00 0.00 -0.005 A ATOM 27 C LIG 1 5.730 -0.421 0.233 0.00 0.00 +0.124 A ATOM 28 C LIG 1 5.204 0.873 0.190 0.00 0.00 +0.049 A ATOM 29 C LIG 1 3.838 1.082 -0.047 0.00 0.00 +0.049 A ATOM 30 C LIG 1 2.985 -0.002 -0.242 0.00 0.00 +0.122 A ATOM 31 C LIG 1 3.510 -1.295 -0.200 0.00 0.00 +0.052 A BRANCH 27 32 ATOM 32 O LIG 1 7.044 -0.729 0.459 0.00 0.00 -0.481 OA BRANCH 32 33 ATOM 33 C LIG 1 7.961 0.341 0.618 0.00 0.00 +0.349 C BRANCH 33 34 ATOM 34 C LIG 1 9.378 -0.181 0.836 0.00 0.00 +0.343 C ATOM 35 O LIG 1 9.710 -1.355 0.883 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 10.286 0.820 0.983 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 9.916 1.720 0.927 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 24 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11