REMARK Name = BDB052084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.850 0.829 0.113 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.792 -0.384 -0.565 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.144 -0.754 -0.916 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.354 0.693 -0.134 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.624 1.448 0.324 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.396 2.826 1.436 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.367 3.535 0.818 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.211 2.868 0.392 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.070 1.486 0.571 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.097 0.785 1.211 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.255 1.450 1.629 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -6.702 4.764 1.857 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -6.574 3.349 1.894 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.839 -1.297 -1.032 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.856 -0.834 -1.877 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -4.870 -1.694 -2.310 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -4.891 -3.035 -1.902 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -3.868 -3.500 -1.063 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -2.856 -2.639 -0.629 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -5.973 -3.971 -2.382 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -6.281 -4.940 -1.474 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -5.622 -4.624 -3.523 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -7.147 -3.336 -2.659 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 1.810 1.052 -0.051 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.475 0.003 0.659 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 3.842 0.036 0.612 0.00 0.00 +0.121 A ATOM 27 C LIG 1 4.471 -1.202 0.738 0.00 0.00 +0.049 A ATOM 28 C LIG 1 5.871 -1.318 0.708 0.00 0.00 -0.043 A ATOM 29 C LIG 1 6.485 -2.687 0.827 0.00 0.00 +0.044 C ATOM 30 C LIG 1 6.654 -0.153 0.592 0.00 0.00 -0.034 A ATOM 31 C LIG 1 6.010 1.088 0.473 0.00 0.00 +0.008 A ATOM 32 C LIG 1 4.615 1.185 0.487 0.00 0.00 +0.046 A BRANCH 30 33 ATOM 33 C LIG 1 8.168 -0.191 0.575 0.00 0.00 +0.155 C BRANCH 33 34 ATOM 34 C LIG 1 8.764 -0.425 -0.790 0.00 0.00 +0.309 C ATOM 35 O LIG 1 8.192 -0.526 -1.861 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 10.111 -0.512 -0.737 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 10.371 -0.663 -1.669 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 10