REMARK Name = BDB052027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.993 1.097 -0.933 0.00 0.00 +0.117 A ATOM 2 S LIG 1 0.508 2.676 -0.464 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -1.111 2.125 -0.256 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.167 0.765 -0.536 0.00 0.00 +0.086 A ATOM 5 N LIG 1 0.029 0.201 -0.961 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.147 3.089 0.120 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -3.268 3.279 -0.698 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.275 4.185 -0.341 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -4.175 4.916 0.841 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -3.057 4.731 1.659 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.051 3.827 1.305 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -5.075 5.826 1.315 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.240 6.065 0.545 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -5.926 6.563 -0.671 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -7.004 6.978 1.187 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -6.970 4.938 0.398 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.359 -0.073 -0.446 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -2.609 -1.015 -1.458 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -3.732 -1.844 -1.398 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -4.603 -1.748 -0.309 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -4.373 -0.809 0.700 0.00 0.00 +0.014 A ATOM 22 C LIG 1 -3.245 0.014 0.638 0.00 0.00 +0.011 A BRANCH 20 23 ATOM 23 C LIG 1 -5.810 -2.599 -0.233 0.00 0.00 +0.246 C ATOM 24 N LIG 1 -5.662 -3.985 -0.276 0.00 0.00 -0.304 N ATOM 25 C LIG 1 -6.866 -4.796 -0.312 0.00 0.00 +0.132 C ATOM 26 C LIG 1 -4.424 -4.691 0.025 0.00 0.00 +0.132 C ATOM 27 O LIG 1 -6.896 -2.031 -0.149 0.00 0.00 -0.270 OA ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 28 ATOM 28 C LIG 1 2.423 0.824 -1.295 0.00 0.00 +0.291 C BRANCH 28 29 ATOM 29 O LIG 1 3.108 0.529 -0.072 0.00 0.00 -0.485 OA BRANCH 29 35 ATOM 30 C LIG 1 6.153 -2.953 1.413 0.00 0.00 +0.047 C ATOM 31 C LIG 1 5.861 -1.787 0.514 0.00 0.00 -0.005 A ATOM 32 C LIG 1 6.807 -1.318 -0.406 0.00 0.00 +0.124 A ATOM 33 C LIG 1 6.513 -0.253 -1.260 0.00 0.00 +0.049 A ATOM 34 C LIG 1 5.276 0.387 -1.177 0.00 0.00 +0.049 A ATOM 35 C LIG 1 4.332 -0.054 -0.250 0.00 0.00 +0.122 A ATOM 36 C LIG 1 4.630 -1.121 0.602 0.00 0.00 +0.052 A BRANCH 32 37 ATOM 37 O LIG 1 8.023 -1.938 -0.519 0.00 0.00 -0.481 OA BRANCH 37 38 ATOM 38 C LIG 1 9.003 -1.302 0.297 0.00 0.00 +0.349 C BRANCH 38 39 ATOM 39 C LIG 1 9.918 -0.332 -0.447 0.00 0.00 +0.343 C ATOM 40 O LIG 1 9.847 -0.046 -1.632 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 10.866 0.215 0.360 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 10.836 -0.088 1.288 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 29 35 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 12