REMARK Name = BDB052009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.594 1.365 0.256 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.003 0.046 0.407 0.00 0.00 +0.047 A ATOM 3 S LIG 1 0.374 -0.936 0.741 0.00 0.00 -0.068 S ATOM 4 C LIG 1 1.394 0.441 0.612 0.00 0.00 +0.117 A ATOM 5 N LIG 1 0.775 1.576 0.366 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -3.122 4.703 -0.612 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -3.488 3.795 0.382 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.665 2.700 0.676 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -1.473 2.493 -0.029 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.103 3.417 -1.013 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -1.925 4.508 -1.305 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -5.034 6.078 -0.286 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -3.829 5.809 -0.995 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.317 -0.589 0.284 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -2.874 -1.312 1.348 0.00 0.00 +0.022 A ATOM 16 C LIG 1 -4.142 -1.925 1.241 0.00 0.00 +0.063 A ATOM 17 C LIG 1 -4.868 -1.801 0.037 0.00 0.00 -0.006 A ATOM 18 C LIG 1 -4.302 -1.071 -1.023 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -3.045 -0.475 -0.903 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 C LIG 1 -6.192 -2.406 -0.152 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -7.354 -1.728 0.246 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -8.613 -2.305 0.063 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -8.726 -3.563 -0.525 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.581 -4.246 -0.931 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -6.322 -3.670 -0.747 0.00 0.00 +0.008 A ENDBRANCH 17 20 BRANCH 16 26 ATOM 26 C LIG 1 -4.691 -2.699 2.419 0.00 0.00 +0.418 C ATOM 27 F LIG 1 -5.839 -2.163 2.920 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -3.827 -2.741 3.477 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -4.962 -4.001 2.129 0.00 0.00 -0.166 F ENDBRANCH 16 26 ENDBRANCH 2 14 BRANCH 4 30 ATOM 30 C LIG 1 2.876 0.301 0.793 0.00 0.00 +0.291 C BRANCH 30 31 ATOM 31 O LIG 1 3.388 -0.315 -0.396 0.00 0.00 -0.485 OA BRANCH 31 32 ATOM 32 C LIG 1 4.753 -0.376 -0.361 0.00 0.00 +0.122 A ATOM 33 C LIG 1 5.415 -1.282 0.465 0.00 0.00 +0.052 A ATOM 34 C LIG 1 6.817 -1.347 0.456 0.00 0.00 -0.005 A ATOM 35 C LIG 1 7.525 -2.327 1.352 0.00 0.00 +0.047 C ATOM 36 C LIG 1 7.547 -0.511 -0.412 0.00 0.00 +0.124 A ATOM 37 C LIG 1 6.865 0.377 -1.252 0.00 0.00 +0.049 A ATOM 38 C LIG 1 5.469 0.439 -1.231 0.00 0.00 +0.049 A BRANCH 36 39 ATOM 39 O LIG 1 8.909 -0.646 -0.355 0.00 0.00 -0.481 OA BRANCH 39 40 ATOM 40 C LIG 1 9.683 0.074 -1.306 0.00 0.00 +0.349 C BRANCH 40 41 ATOM 41 C LIG 1 11.160 -0.249 -1.181 0.00 0.00 +0.343 C ATOM 42 O LIG 1 12.078 0.508 -1.466 0.00 0.00 -0.247 OA BRANCH 41 43 ATOM 43 O LIG 1 11.427 -1.508 -0.776 0.00 0.00 -0.478 OA ATOM 44 H LIG 1 12.405 -1.556 -0.757 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 12