REMARK Name = BDB054718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.059 -0.310 0.334 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.409 -0.042 0.081 0.00 0.00 +0.026 A ATOM 3 C LIG 1 2.339 0.529 0.937 0.00 0.00 +0.050 A ATOM 4 C LIG 1 2.116 0.974 2.340 0.00 0.00 +0.066 C ATOM 5 N LIG 1 3.598 0.712 0.394 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 3.655 0.259 -0.843 0.00 0.00 +0.109 A ATOM 7 S LIG 1 2.175 -0.409 -1.414 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 4.877 0.298 -1.673 0.00 0.00 +0.007 A ATOM 9 C LIG 1 6.112 0.522 -1.043 0.00 0.00 +0.011 A ATOM 10 C LIG 1 7.303 0.577 -1.774 0.00 0.00 +0.013 A ATOM 11 C LIG 1 7.292 0.409 -3.164 0.00 0.00 +0.055 A ATOM 12 C LIG 1 6.062 0.199 -3.804 0.00 0.00 +0.013 A ATOM 13 C LIG 1 4.871 0.142 -3.068 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 8.573 0.496 -3.959 0.00 0.00 +0.417 C ATOM 15 F LIG 1 8.875 1.775 -4.313 0.00 0.00 -0.166 F ATOM 16 F LIG 1 8.532 -0.215 -5.121 0.00 0.00 -0.166 F ATOM 17 F LIG 1 9.658 0.030 -3.278 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 -0.358 -2.131 0.413 0.00 0.00 -0.116 S BRANCH 18 24 ATOM 19 C LIG 1 -5.397 -3.561 0.058 0.00 0.00 +0.047 C ATOM 20 C LIG 1 -4.331 -2.874 0.868 0.00 0.00 -0.008 A ATOM 21 C LIG 1 -4.632 -2.265 2.096 0.00 0.00 +0.124 A ATOM 22 C LIG 1 -3.612 -1.652 2.829 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -2.306 -1.613 2.330 0.00 0.00 +0.018 A ATOM 24 C LIG 1 -2.005 -2.177 1.091 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -3.017 -2.821 0.374 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 -5.941 -2.342 2.494 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 -6.333 -1.519 3.597 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 -7.849 -1.563 3.714 0.00 0.00 +0.343 C ATOM 29 O LIG 1 -8.492 -0.904 4.518 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 -8.432 -2.415 2.833 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 -7.734 -2.839 2.284 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 -0.990 0.372 -0.699 0.00 0.00 +0.061 C BRANCH 32 33 ATOM 33 C LIG 1 -0.787 1.867 -0.827 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -0.431 2.444 -2.052 0.00 0.00 +0.167 A ATOM 35 F LIG 1 -0.291 1.665 -3.135 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -0.235 3.818 -2.174 0.00 0.00 +0.197 A ATOM 37 F LIG 1 0.107 4.342 -3.359 0.00 0.00 -0.199 F ATOM 38 C LIG 1 -0.400 4.643 -1.070 0.00 0.00 +0.199 A ATOM 39 F LIG 1 -0.212 5.964 -1.185 0.00 0.00 -0.199 F ATOM 40 C LIG 1 -0.764 4.095 0.151 0.00 0.00 +0.197 A ATOM 41 F LIG 1 -0.925 4.885 1.222 0.00 0.00 -0.199 F ATOM 42 C LIG 1 -0.959 2.720 0.268 0.00 0.00 +0.167 A ATOM 43 F LIG 1 -1.316 2.207 1.455 0.00 0.00 -0.202 F ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11