REMARK Name = BDB052033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.357 0.121 -0.861 0.00 0.00 +0.117 A ATOM 2 S LIG 1 1.091 1.817 -0.846 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -0.576 1.559 -0.494 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -0.814 0.193 -0.405 0.00 0.00 +0.086 A ATOM 5 N LIG 1 0.287 -0.617 -0.652 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.470 2.715 -0.391 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -2.592 2.817 -1.223 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.465 3.909 -1.126 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.225 4.918 -0.193 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -2.106 4.820 0.639 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -1.235 3.730 0.544 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -3.986 6.032 0.013 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.139 6.204 -0.793 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -4.813 6.287 -2.100 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -6.017 5.195 -0.609 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -5.747 7.358 -0.438 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.105 -0.420 -0.113 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -2.529 -1.520 -0.861 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -3.768 -2.121 -0.602 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -4.623 -1.651 0.408 0.00 0.00 +0.030 A ATOM 21 C LIG 1 -4.165 -0.570 1.173 0.00 0.00 +0.024 A ATOM 22 C LIG 1 -2.926 0.039 0.920 0.00 0.00 +0.012 A BRANCH 20 23 ATOM 23 N LIG 1 -5.851 -2.296 0.630 0.00 0.00 -0.326 N ATOM 24 C LIG 1 -6.758 -2.284 -0.545 0.00 0.00 +0.133 C ATOM 25 C LIG 1 -7.955 -3.216 -0.295 0.00 0.00 +0.178 C ATOM 26 O LIG 1 -8.657 -2.872 0.910 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 -7.768 -2.962 2.036 0.00 0.00 +0.178 C ATOM 28 C LIG 1 -6.576 -2.003 1.885 0.00 0.00 +0.133 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 29 ATOM 29 C LIG 1 2.724 -0.430 -1.143 0.00 0.00 +0.291 C BRANCH 29 30 ATOM 30 O LIG 1 3.563 -0.081 -0.041 0.00 0.00 -0.485 OA BRANCH 30 36 ATOM 31 C LIG 1 7.845 0.119 2.199 0.00 0.00 +0.047 C ATOM 32 C LIG 1 7.028 -0.354 1.029 0.00 0.00 -0.005 A ATOM 33 C LIG 1 7.613 -1.107 -0.002 0.00 0.00 +0.124 A ATOM 34 C LIG 1 6.822 -1.533 -1.073 0.00 0.00 +0.049 A ATOM 35 C LIG 1 5.459 -1.212 -1.127 0.00 0.00 +0.049 A ATOM 36 C LIG 1 4.873 -0.462 -0.111 0.00 0.00 +0.122 A ATOM 37 C LIG 1 5.661 -0.040 0.962 0.00 0.00 +0.052 A BRANCH 33 38 ATOM 38 O LIG 1 8.949 -1.371 0.143 0.00 0.00 -0.481 OA BRANCH 38 39 ATOM 39 C LIG 1 9.602 -2.064 -0.912 0.00 0.00 +0.349 C BRANCH 39 40 ATOM 40 C LIG 1 11.082 -2.235 -0.627 0.00 0.00 +0.343 C ATOM 41 O LIG 1 11.770 -3.179 -0.988 0.00 0.00 -0.247 OA BRANCH 40 42 ATOM 42 O LIG 1 11.646 -1.201 0.028 0.00 0.00 -0.478 OA ATOM 43 H LIG 1 12.586 -1.457 0.128 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