REMARK Name = BDB052063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.706 -1.005 0.192 0.00 0.00 +0.088 A ATOM 2 C LIG 1 -2.035 0.188 -0.441 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.627 0.833 -1.197 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.291 -0.508 -0.645 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.385 -1.408 0.038 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.355 -3.413 2.396 0.00 0.00 +0.214 A ATOM 7 N LIG 1 -4.425 -2.076 2.567 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -3.553 -1.326 1.846 0.00 0.00 +0.124 A ATOM 9 C LIG 1 -2.624 -1.844 0.947 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -2.576 -3.234 0.813 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -3.455 -4.032 1.543 0.00 0.00 +0.068 A BRANCH 6 13 ATOM 12 C LIG 1 -6.094 -3.539 3.953 0.00 0.00 +0.279 C ATOM 13 O LIG 1 -5.208 -4.245 3.092 0.00 0.00 -0.480 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.309 0.895 -0.592 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -4.406 0.257 -1.185 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -5.635 0.916 -1.319 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -5.783 2.225 -0.863 0.00 0.00 +0.130 A ATOM 18 C LIG 1 -4.690 2.864 -0.270 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.463 2.208 -0.134 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -6.915 2.986 -0.927 0.00 0.00 -0.406 OA BRANCH 20 21 ATOM 21 C LIG 1 -8.066 2.411 -1.521 0.00 0.00 +0.575 C ATOM 22 F LIG 1 -8.472 1.318 -0.841 0.00 0.00 -0.133 F ATOM 23 F LIG 1 -7.836 2.082 -2.810 0.00 0.00 -0.133 F ATOM 24 F LIG 1 -9.066 3.319 -1.493 0.00 0.00 -0.133 F ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 25 ATOM 25 C LIG 1 1.750 -0.615 -0.978 0.00 0.00 +0.291 C BRANCH 25 26 ATOM 26 O LIG 1 2.432 0.389 -0.224 0.00 0.00 -0.485 OA BRANCH 26 27 ATOM 27 C LIG 1 3.788 0.470 -0.377 0.00 0.00 +0.122 A ATOM 28 C LIG 1 4.397 1.483 0.366 0.00 0.00 +0.052 A ATOM 29 C LIG 1 5.784 1.691 0.312 0.00 0.00 -0.005 A ATOM 30 C LIG 1 6.404 2.794 1.126 0.00 0.00 +0.047 C ATOM 31 C LIG 1 6.572 0.856 -0.494 0.00 0.00 +0.124 A ATOM 32 C LIG 1 5.961 -0.149 -1.249 0.00 0.00 +0.049 A ATOM 33 C LIG 1 4.575 -0.344 -1.187 0.00 0.00 +0.049 A BRANCH 31 34 ATOM 34 O LIG 1 7.915 1.137 -0.516 0.00 0.00 -0.481 OA BRANCH 34 35 ATOM 35 C LIG 1 8.803 0.091 -0.910 0.00 0.00 +0.349 C BRANCH 35 36 ATOM 36 C LIG 1 9.121 0.151 -2.396 0.00 0.00 +0.343 C ATOM 37 O LIG 1 9.682 -0.742 -3.013 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 8.738 1.313 -2.979 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 8.288 1.892 -2.325 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