REMARK Name = BDB054728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.622 1.127 0.733 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.388 -0.177 0.750 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.185 -0.765 1.721 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -2.525 -0.240 3.071 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -2.725 -1.990 1.363 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -2.343 -2.351 0.153 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -1.345 -1.196 -0.636 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -2.747 -3.619 -0.491 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -2.189 -4.092 -1.690 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -2.608 -5.305 -2.252 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.600 -6.077 -1.634 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -4.153 -5.620 -0.432 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -3.732 -4.408 0.127 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -4.032 -7.395 -2.230 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -3.257 -8.432 -1.808 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -5.314 -7.732 -1.915 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -3.968 -7.410 -3.591 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 0.763 1.067 1.955 0.00 0.00 -0.116 S BRANCH 18 24 ATOM 19 C LIG 1 4.219 -0.033 -1.876 0.00 0.00 +0.047 C ATOM 20 C LIG 1 3.441 -0.516 -0.682 0.00 0.00 -0.008 A ATOM 21 C LIG 1 3.564 -1.843 -0.232 0.00 0.00 +0.124 A ATOM 22 C LIG 1 2.835 -2.260 0.885 0.00 0.00 +0.047 A ATOM 23 C LIG 1 1.992 -1.366 1.554 0.00 0.00 +0.018 A ATOM 24 C LIG 1 1.859 -0.052 1.108 0.00 0.00 +0.009 A ATOM 25 C LIG 1 2.592 0.372 -0.003 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 4.411 -2.635 -0.962 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 4.724 -3.928 -0.470 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 5.615 -3.964 0.760 0.00 0.00 +0.343 C ATOM 29 O LIG 1 5.444 -4.665 1.746 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 6.689 -3.154 0.675 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 7.149 -3.263 1.533 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 -1.560 2.332 0.983 0.00 0.00 +0.056 C BRANCH 32 33 ATOM 33 C LIG 1 -0.999 3.664 0.478 0.00 0.00 -0.031 A ATOM 34 C LIG 1 -1.041 3.946 -0.932 0.00 0.00 -0.014 A ATOM 35 C LIG 1 -0.491 5.160 -1.400 0.00 0.00 -0.017 A ATOM 36 C LIG 1 -0.502 5.471 -2.771 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -1.056 4.599 -3.704 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -1.610 3.405 -3.273 0.00 0.00 +0.001 A ATOM 39 C LIG 1 0.070 6.066 -0.495 0.00 0.00 +0.017 A ATOM 40 C LIG 1 0.109 5.812 0.880 0.00 0.00 -0.017 A ATOM 41 C LIG 1 0.684 6.768 1.736 0.00 0.00 +0.008 A ATOM 42 C LIG 1 0.748 6.560 3.110 0.00 0.00 +0.001 A ATOM 43 C LIG 1 0.237 5.388 3.643 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -0.338 4.432 2.801 0.00 0.00 +0.009 A ATOM 45 C LIG 1 -1.604 3.086 -1.913 0.00 0.00 +0.009 A ATOM 46 C LIG 1 -0.423 4.607 1.395 0.00 0.00 -0.014 A ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11