REMARK Name = BDB001268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.079 -0.102 2.041 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.466 0.406 0.793 0.00 0.00 +0.136 A ATOM 3 C LIG 1 1.628 -0.052 0.162 0.00 0.00 +0.053 A ATOM 4 C LIG 1 2.456 -0.989 0.791 0.00 0.00 -0.007 A ATOM 5 C LIG 1 2.099 -1.460 2.061 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.922 -1.022 2.678 0.00 0.00 +0.019 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 -1.432 0.369 2.875 0.00 0.00 -0.086 S BRANCH 7 15 ATOM 8 C LIG 1 -4.544 -1.375 -0.054 0.00 0.00 +0.125 A ATOM 9 C LIG 1 -4.581 0.007 0.234 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -5.636 0.868 -0.437 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -5.377 2.366 -0.334 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -5.022 2.731 1.095 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -3.725 2.044 1.500 0.00 0.00 +0.036 C ATOM 14 C LIG 1 -3.668 0.565 1.167 0.00 0.00 -0.027 A ATOM 15 C LIG 1 -2.676 -0.261 1.741 0.00 0.00 +0.016 A ATOM 16 C LIG 1 -2.666 -1.630 1.449 0.00 0.00 +0.019 A ATOM 17 C LIG 1 -3.591 -2.183 0.563 0.00 0.00 +0.047 A BRANCH 8 18 ATOM 18 O LIG 1 -5.491 -1.834 -0.934 0.00 0.00 -0.481 OA BRANCH 18 19 ATOM 19 C LIG 1 -5.430 -3.215 -1.298 0.00 0.00 +0.349 C BRANCH 19 21 ATOM 20 O LIG 1 -6.738 -4.607 -2.788 0.00 0.00 -0.247 OA ATOM 21 C LIG 1 -6.546 -3.511 -2.285 0.00 0.00 +0.343 C BRANCH 21 22 ATOM 22 O LIG 1 -7.324 -2.434 -2.557 0.00 0.00 -0.478 OA ATOM 23 H LIG 1 -6.990 -1.658 -2.057 0.00 0.00 +0.295 HD ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 7 15 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 O LIG 1 -0.293 1.319 0.106 0.00 0.00 -0.478 OA BRANCH 24 25 ATOM 25 C LIG 1 0.068 2.655 0.476 0.00 0.00 +0.317 C BRANCH 25 26 ATOM 26 C LIG 1 -0.420 3.572 -0.565 0.00 0.00 -0.059 C ATOM 27 C LIG 1 -0.828 4.302 -1.428 0.00 0.00 -0.071 C BRANCH 27 28 ATOM 28 C LIG 1 -1.340 5.172 -2.489 0.00 0.00 +0.244 C BRANCH 28 29 ATOM 29 O LIG 1 -1.860 6.368 -1.926 0.00 0.00 -0.383 OA ATOM 30 H LIG 1 -1.149 6.738 -1.371 0.00 0.00 +0.211 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 BRANCH 4 31 ATOM 31 C LIG 1 3.712 -1.484 0.113 0.00 0.00 +0.264 C BRANCH 31 32 ATOM 32 O LIG 1 4.837 -1.062 0.882 0.00 0.00 -0.487 OA BRANCH 32 33 ATOM 33 C LIG 1 6.077 -1.377 0.397 0.00 0.00 +0.121 A ATOM 34 C LIG 1 6.345 -2.086 -0.773 0.00 0.00 +0.046 A ATOM 35 C LIG 1 7.668 -2.308 -1.172 0.00 0.00 +0.016 A ATOM 36 C LIG 1 8.742 -1.833 -0.403 0.00 0.00 +0.055 A ATOM 37 C LIG 1 8.465 -1.135 0.779 0.00 0.00 +0.016 A ATOM 38 C LIG 1 7.142 -0.912 1.173 0.00 0.00 +0.046 A BRANCH 36 39 ATOM 39 C LIG 1 10.158 -2.045 -0.870 0.00 0.00 +0.417 C ATOM 40 F LIG 1 11.087 -1.872 0.111 0.00 0.00 -0.166 F ATOM 41 F LIG 1 10.501 -1.185 -1.869 0.00 0.00 -0.166 F ATOM 42 F LIG 1 10.369 -3.296 -1.368 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 15