REMARK Name = BDB054709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.245 0.298 -0.426 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.229 0.282 -0.772 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -1.952 0.873 -1.799 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.447 1.712 -2.919 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -3.319 0.638 -1.754 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -3.646 -0.124 -0.730 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -2.313 -0.586 0.248 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -5.032 -0.531 -0.420 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -5.359 -1.523 0.518 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -6.693 -1.871 0.768 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -7.739 -1.233 0.089 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -7.423 -0.252 -0.858 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -6.090 0.092 -1.105 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -9.175 -1.626 0.340 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -9.598 -2.605 -0.507 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -9.386 -2.103 1.598 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -10.048 -0.592 0.185 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 1.211 -0.466 -1.806 0.00 0.00 -0.116 S BRANCH 18 24 ATOM 19 C LIG 1 6.370 0.390 -1.198 0.00 0.00 +0.047 C ATOM 20 C LIG 1 5.142 -0.349 -0.752 0.00 0.00 -0.008 A ATOM 21 C LIG 1 5.197 -1.295 0.278 0.00 0.00 +0.124 A ATOM 22 C LIG 1 4.048 -1.963 0.703 0.00 0.00 +0.047 A ATOM 23 C LIG 1 2.830 -1.720 0.068 0.00 0.00 +0.018 A ATOM 24 C LIG 1 2.755 -0.796 -0.977 0.00 0.00 +0.009 A ATOM 25 C LIG 1 3.913 -0.126 -1.391 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 6.378 -1.523 0.932 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 6.989 -2.721 0.451 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 8.288 -2.960 1.189 0.00 0.00 +0.343 C ATOM 29 O LIG 1 9.387 -3.116 0.680 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 8.141 -3.036 2.528 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 9.051 -3.172 2.865 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 0.770 1.712 -0.102 0.00 0.00 +0.060 C BRANCH 32 33 ATOM 33 C LIG 1 0.090 2.349 1.085 0.00 0.00 +0.024 A ATOM 34 C LIG 1 0.282 1.851 2.375 0.00 0.00 +0.129 A ATOM 35 F LIG 1 1.089 0.797 2.566 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -0.351 2.418 3.479 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -1.200 3.510 3.304 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -1.404 4.024 2.024 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -0.761 3.444 0.932 0.00 0.00 +0.129 A ATOM 40 F LIG 1 -0.973 3.961 -0.286 0.00 0.00 -0.205 F ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11