REMARK Name = BDB052024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.475 0.812 0.350 0.00 0.00 +0.117 A ATOM 2 S LIG 1 -0.369 1.914 -0.662 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -1.830 1.034 -0.410 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.569 -0.046 0.423 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -0.262 -0.140 0.881 0.00 0.00 -0.240 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -2.551 -1.037 0.847 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -2.616 -1.405 2.197 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -3.541 -2.359 2.622 0.00 0.00 +0.163 A ATOM 9 O LIG 1 -3.533 -2.675 3.957 0.00 0.00 -0.485 OA ATOM 10 C LIG 1 -4.248 -3.890 4.206 0.00 0.00 +0.270 C ATOM 11 C LIG 1 -5.580 -3.887 3.473 0.00 0.00 +0.270 C ATOM 12 O LIG 1 -5.377 -3.859 2.056 0.00 0.00 -0.485 OA ATOM 13 C LIG 1 -4.423 -2.939 1.705 0.00 0.00 +0.162 A ATOM 14 C LIG 1 -4.347 -2.601 0.356 0.00 0.00 +0.050 A ATOM 15 C LIG 1 -3.411 -1.656 -0.073 0.00 0.00 +0.014 A ENDBRANCH 4 6 BRANCH 3 16 ATOM 16 C LIG 1 -3.073 1.520 -1.016 0.00 0.00 -0.009 A ATOM 17 C LIG 1 -3.183 1.704 -2.399 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -4.382 2.152 -2.961 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -5.494 2.421 -2.157 0.00 0.00 +0.130 A ATOM 20 C LIG 1 -5.391 2.241 -0.778 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -4.189 1.795 -0.214 0.00 0.00 +0.012 A BRANCH 19 22 ATOM 22 O LIG 1 -6.596 2.846 -2.842 0.00 0.00 -0.406 OA BRANCH 22 23 ATOM 23 C LIG 1 -7.775 3.105 -2.100 0.00 0.00 +0.575 C ATOM 24 F LIG 1 -8.200 1.999 -1.453 0.00 0.00 -0.133 F ATOM 25 F LIG 1 -8.749 3.490 -2.954 0.00 0.00 -0.133 F ATOM 26 F LIG 1 -7.581 4.102 -1.209 0.00 0.00 -0.133 F ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 3 16 BRANCH 1 27 ATOM 27 C LIG 1 1.944 0.990 0.600 0.00 0.00 +0.291 C BRANCH 27 28 ATOM 28 O LIG 1 2.623 0.621 -0.602 0.00 0.00 -0.485 OA BRANCH 28 34 ATOM 29 C LIG 1 7.034 1.562 1.512 0.00 0.00 +0.047 C ATOM 30 C LIG 1 6.191 1.110 0.349 0.00 0.00 -0.005 A ATOM 31 C LIG 1 6.794 0.686 -0.849 0.00 0.00 +0.124 A ATOM 32 C LIG 1 5.987 0.273 -1.910 0.00 0.00 +0.049 A ATOM 33 C LIG 1 4.595 0.269 -1.776 0.00 0.00 +0.049 A ATOM 34 C LIG 1 3.988 0.678 -0.590 0.00 0.00 +0.122 A ATOM 35 C LIG 1 4.788 1.098 0.472 0.00 0.00 +0.052 A BRANCH 31 36 ATOM 36 O LIG 1 8.163 0.728 -0.868 0.00 0.00 -0.481 OA BRANCH 36 37 ATOM 37 C LIG 1 8.843 0.130 -1.959 0.00 0.00 +0.349 C BRANCH 37 38 ATOM 38 C LIG 1 8.781 -1.387 -2.020 0.00 0.00 +0.343 C ATOM 39 O LIG 1 8.510 -2.051 -3.010 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 9.093 -1.991 -0.856 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 8.982 -2.947 -1.038 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11