REMARK Name = BDB052034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.696 0.314 -0.666 0.00 0.00 +0.117 A ATOM 2 S LIG 1 1.443 1.788 0.179 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -0.239 1.434 0.309 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -0.493 0.213 -0.304 0.00 0.00 +0.086 A ATOM 5 N LIG 1 0.610 -0.398 -0.885 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.124 2.408 0.951 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -0.913 2.816 2.273 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -1.775 3.736 2.877 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -2.863 4.264 2.176 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -3.081 3.861 0.860 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.216 2.941 0.253 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -3.617 5.150 2.891 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.747 5.722 2.256 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -4.387 6.435 1.168 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -5.638 4.773 1.899 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -5.353 6.560 3.125 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -1.802 -0.424 -0.402 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -2.206 -0.984 -1.614 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -3.462 -1.594 -1.734 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -4.357 -1.678 -0.653 0.00 0.00 +0.030 A ATOM 21 C LIG 1 -3.920 -1.131 0.562 0.00 0.00 +0.024 A ATOM 22 C LIG 1 -2.664 -0.517 0.692 0.00 0.00 +0.012 A BRANCH 20 23 ATOM 23 N LIG 1 -5.600 -2.297 -0.812 0.00 0.00 -0.330 N ATOM 24 C LIG 1 -6.353 -1.918 -2.021 0.00 0.00 +0.105 C ATOM 25 C LIG 1 -7.842 -2.239 -1.889 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -8.444 -1.623 -0.626 0.00 0.00 +0.003 C ATOM 27 C LIG 1 -7.531 -1.755 0.596 0.00 0.00 +0.019 C ATOM 28 C LIG 1 -6.387 -2.732 0.347 0.00 0.00 +0.105 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 29 ATOM 29 C LIG 1 3.067 -0.063 -1.144 0.00 0.00 +0.291 C BRANCH 29 30 ATOM 30 O LIG 1 3.897 -0.228 0.007 0.00 0.00 -0.485 OA BRANCH 30 36 ATOM 31 C LIG 1 7.803 -1.303 -2.892 0.00 0.00 +0.047 C ATOM 32 C LIG 1 7.188 -1.020 -1.548 0.00 0.00 -0.005 A ATOM 33 C LIG 1 7.980 -1.007 -0.388 0.00 0.00 +0.124 A ATOM 34 C LIG 1 7.382 -0.772 0.851 0.00 0.00 +0.049 A ATOM 35 C LIG 1 6.011 -0.516 0.931 0.00 0.00 +0.049 A ATOM 36 C LIG 1 5.219 -0.497 -0.216 0.00 0.00 +0.122 A ATOM 37 C LIG 1 5.809 -0.757 -1.454 0.00 0.00 +0.052 A BRANCH 33 38 ATOM 38 O LIG 1 9.310 -1.281 -0.559 0.00 0.00 -0.481 OA BRANCH 38 39 ATOM 39 C LIG 1 10.216 -0.685 0.361 0.00 0.00 +0.349 C BRANCH 39 40 ATOM 40 C LIG 1 10.600 -1.578 1.529 0.00 0.00 +0.343 C ATOM 41 O LIG 1 10.195 -2.699 1.785 0.00 0.00 -0.247 OA BRANCH 40 42 ATOM 42 O LIG 1 11.501 -0.986 2.343 0.00 0.00 -0.478 OA ATOM 43 H LIG 1 11.675 -1.662 3.033 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 12