REMARK Name = BDB052028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.746 0.059 0.163 0.00 0.00 +0.086 A ATOM 2 C LIG 1 0.600 1.440 0.224 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -1.065 1.818 0.459 0.00 0.00 -0.068 S ATOM 4 C LIG 1 -1.450 0.145 0.473 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.424 -0.668 0.342 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 4.421 -2.068 -0.366 0.00 0.00 +0.121 A ATOM 7 C LIG 1 3.495 -2.473 0.593 0.00 0.00 +0.046 A ATOM 8 C LIG 1 2.294 -1.770 0.753 0.00 0.00 +0.013 A ATOM 9 C LIG 1 2.007 -0.648 -0.035 0.00 0.00 +0.002 A ATOM 10 C LIG 1 2.931 -0.257 -1.008 0.00 0.00 +0.013 A ATOM 11 C LIG 1 4.130 -0.959 -1.164 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 O LIG 1 5.630 -2.649 -0.626 0.00 0.00 -0.492 OA BRANCH 12 13 ATOM 13 C LIG 1 6.002 -3.826 0.086 0.00 0.00 +0.229 C BRANCH 13 14 ATOM 14 C LIG 1 6.649 -3.514 1.438 0.00 0.00 +0.041 C BRANCH 14 16 ATOM 15 C LIG 1 8.085 -1.494 0.772 0.00 0.00 +0.004 C ATOM 16 C LIG 1 8.052 -2.903 1.343 0.00 0.00 -0.000 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 2 17 ATOM 17 C LIG 1 1.578 2.529 0.172 0.00 0.00 -0.009 A ATOM 18 C LIG 1 2.642 2.567 1.080 0.00 0.00 +0.012 A ATOM 19 C LIG 1 3.584 3.598 1.025 0.00 0.00 +0.046 A ATOM 20 C LIG 1 3.483 4.610 0.066 0.00 0.00 +0.130 A ATOM 21 C LIG 1 2.425 4.578 -0.842 0.00 0.00 +0.046 A ATOM 22 C LIG 1 1.480 3.545 -0.788 0.00 0.00 +0.012 A BRANCH 20 23 ATOM 23 O LIG 1 4.472 5.549 0.130 0.00 0.00 -0.406 OA BRANCH 23 24 ATOM 24 C LIG 1 4.443 6.605 -0.813 0.00 0.00 +0.575 C ATOM 25 F LIG 1 3.315 7.338 -0.691 0.00 0.00 -0.133 F ATOM 26 F LIG 1 4.541 6.136 -2.075 0.00 0.00 -0.133 F ATOM 27 F LIG 1 5.498 7.419 -0.586 0.00 0.00 -0.133 F ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 2 17 BRANCH 4 28 ATOM 28 C LIG 1 -2.869 -0.303 0.666 0.00 0.00 +0.291 C BRANCH 28 29 ATOM 29 O LIG 1 -3.594 0.054 -0.512 0.00 0.00 -0.485 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.922 -0.265 -0.548 0.00 0.00 +0.122 A ATOM 31 C LIG 1 -5.584 0.133 -1.711 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -6.952 -0.123 -1.893 0.00 0.00 -0.005 A ATOM 33 C LIG 1 -7.631 0.322 -3.159 0.00 0.00 +0.047 C ATOM 34 C LIG 1 -7.662 -0.804 -0.892 0.00 0.00 +0.124 A ATOM 35 C LIG 1 -7.002 -1.190 0.279 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -5.637 -0.926 0.448 0.00 0.00 +0.049 A BRANCH 34 37 ATOM 37 O LIG 1 -8.999 -0.996 -1.129 0.00 0.00 -0.481 OA BRANCH 37 38 ATOM 38 C LIG 1 -9.649 -2.054 -0.425 0.00 0.00 +0.349 C BRANCH 38 39 ATOM 39 C LIG 1 -10.311 -1.560 0.851 0.00 0.00 +0.343 C ATOM 40 O LIG 1 -10.752 -2.296 1.722 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 -10.386 -0.209 0.928 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 -9.960 0.201 0.143 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 15