REMARK Name = BDB054713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.575 -0.782 0.304 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.812 -0.116 -0.255 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -1.964 0.563 -1.454 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.922 0.802 -2.488 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -3.234 1.062 -1.685 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -4.046 0.788 -0.683 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -3.314 -0.119 0.582 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -5.466 1.199 -0.642 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -6.290 1.038 0.483 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -7.630 1.450 0.464 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -8.184 2.032 -0.684 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -7.367 2.207 -1.807 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -6.030 1.795 -1.783 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -9.620 2.496 -0.704 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -9.734 3.837 -0.496 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -10.392 1.903 0.248 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -10.240 2.247 -1.892 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 -0.001 0.082 1.834 0.00 0.00 -0.116 S BRANCH 18 24 ATOM 19 C LIG 1 -0.061 5.048 0.074 0.00 0.00 +0.047 C ATOM 20 C LIG 1 0.722 3.780 0.283 0.00 0.00 -0.008 A ATOM 21 C LIG 1 2.067 3.687 -0.121 0.00 0.00 +0.124 A ATOM 22 C LIG 1 2.768 2.499 0.100 0.00 0.00 +0.047 A ATOM 23 C LIG 1 2.138 1.404 0.700 0.00 0.00 +0.018 A ATOM 24 C LIG 1 0.801 1.486 1.088 0.00 0.00 +0.009 A ATOM 25 C LIG 1 0.101 2.676 0.891 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 2.583 4.814 -0.703 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 3.892 4.766 -1.250 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 5.017 4.949 -0.242 0.00 0.00 +0.343 C ATOM 29 O LIG 1 4.928 5.167 0.955 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 6.235 4.848 -0.819 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 6.856 4.999 -0.075 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 -0.801 -2.288 0.562 0.00 0.00 +0.055 C BRANCH 32 33 ATOM 33 C LIG 1 0.486 -3.075 0.692 0.00 0.00 -0.046 A ATOM 34 C LIG 1 1.205 -3.450 -0.449 0.00 0.00 +0.004 A ATOM 35 C LIG 1 2.405 -4.159 -0.330 0.00 0.00 +0.009 A ATOM 36 C LIG 1 2.920 -4.508 0.928 0.00 0.00 -0.018 A ATOM 37 C LIG 1 2.189 -4.128 2.065 0.00 0.00 +0.009 A ATOM 38 C LIG 1 0.988 -3.421 1.950 0.00 0.00 +0.004 A BRANCH 36 39 ATOM 39 C LIG 1 4.186 -5.250 1.052 0.00 0.00 -0.018 A ATOM 40 C LIG 1 4.392 -6.454 0.358 0.00 0.00 +0.008 A ATOM 41 C LIG 1 5.594 -7.158 0.474 0.00 0.00 +0.001 A ATOM 42 C LIG 1 6.612 -6.668 1.288 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.429 -5.477 1.985 0.00 0.00 +0.001 A ATOM 44 C LIG 1 5.227 -4.775 1.868 0.00 0.00 +0.008 A ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 12