REMARK Name = BDB054719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.596 2.402 -0.787 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.339 1.082 -0.787 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.123 0.526 -1.790 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -2.482 1.148 -3.092 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -2.556 -0.768 -1.546 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -2.098 -1.205 -0.389 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -1.289 -0.011 0.542 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -2.268 -2.583 0.104 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.388 -3.174 1.025 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -1.565 -4.498 1.443 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -2.628 -5.267 0.952 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -3.502 -4.689 0.021 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -3.321 -3.365 -0.396 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -2.793 -6.702 1.386 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -4.054 -7.183 1.200 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -1.966 -7.544 0.708 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -2.515 -6.891 2.707 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 1.012 2.287 -1.732 0.00 0.00 -0.116 S BRANCH 18 24 ATOM 19 C LIG 1 3.295 -0.927 1.790 0.00 0.00 +0.047 C ATOM 20 C LIG 1 2.651 -0.759 0.441 0.00 0.00 -0.008 A ATOM 21 C LIG 1 2.390 -1.875 -0.375 0.00 0.00 +0.124 A ATOM 22 C LIG 1 1.817 -1.688 -1.634 0.00 0.00 +0.047 A ATOM 23 C LIG 1 1.446 -0.409 -2.057 0.00 0.00 +0.018 A ATOM 24 C LIG 1 1.635 0.696 -1.224 0.00 0.00 +0.009 A ATOM 25 C LIG 1 2.273 0.523 0.005 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 2.729 -3.092 0.154 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 2.279 -4.250 -0.539 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 2.523 -5.491 0.294 0.00 0.00 +0.343 C ATOM 29 O LIG 1 3.012 -6.537 -0.104 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 2.087 -5.390 1.568 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 2.324 -6.255 1.964 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 -0.414 3.037 0.609 0.00 0.00 +0.055 C BRANCH 32 33 ATOM 33 C LIG 1 -0.037 4.504 0.578 0.00 0.00 -0.046 A ATOM 34 C LIG 1 -1.011 5.480 0.331 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -0.665 6.833 0.292 0.00 0.00 +0.012 A ATOM 36 C LIG 1 0.663 7.236 0.493 0.00 0.00 +0.055 A ATOM 37 C LIG 1 1.634 6.257 0.750 0.00 0.00 +0.012 A ATOM 38 C LIG 1 1.288 4.905 0.790 0.00 0.00 +0.004 A BRANCH 36 39 ATOM 39 C LIG 1 1.033 8.698 0.472 0.00 0.00 +0.417 C ATOM 40 F LIG 1 0.929 9.276 1.700 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.243 9.438 -0.357 0.00 0.00 -0.166 F ATOM 42 F LIG 1 2.313 8.922 0.061 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 12