REMARK Name = BDB050820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.579 0.659 0.841 0.00 0.00 +0.128 A ATOM 2 C LIG 1 -3.491 -0.418 0.859 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -4.548 -0.453 -0.091 0.00 0.00 -0.011 A ATOM 4 C LIG 1 -5.425 -1.562 -0.054 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -5.288 -2.587 0.885 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -4.263 -2.537 1.816 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.678 0.623 -1.016 0.00 0.00 -0.036 A ATOM 8 C LIG 1 -3.775 1.701 -0.968 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -3.374 -1.465 1.800 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -2.739 1.723 -0.043 0.00 0.00 +0.046 A ENDROOT BRANCH 1 11 ATOM 11 O LIG 1 -1.563 0.693 1.768 0.00 0.00 -0.491 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.255 0.663 1.173 0.00 0.00 +0.235 C BRANCH 12 13 ATOM 13 C LIG 1 0.200 -0.775 0.925 0.00 0.00 +0.100 C BRANCH 13 16 ATOM 14 C LIG 1 1.046 -1.547 -2.232 0.00 0.00 +0.088 C ATOM 15 C LIG 1 1.830 -1.145 -1.051 0.00 0.00 +0.126 A ATOM 16 C LIG 1 1.522 -0.828 0.255 0.00 0.00 +0.086 A ATOM 17 N LIG 1 2.677 -0.522 0.936 0.00 0.00 -0.214 NA ATOM 18 C LIG 1 3.635 -0.661 0.038 0.00 0.00 +0.228 A ATOM 19 O LIG 1 3.183 -1.041 -1.201 0.00 0.00 -0.440 OA BRANCH 18 20 ATOM 20 C LIG 1 5.074 -0.465 0.186 0.00 0.00 +0.037 A ATOM 21 C LIG 1 5.602 -0.119 1.436 0.00 0.00 +0.014 A ATOM 22 C LIG 1 6.978 0.075 1.608 0.00 0.00 +0.009 A ATOM 23 C LIG 1 7.870 -0.071 0.535 0.00 0.00 -0.018 A ATOM 24 C LIG 1 7.337 -0.414 -0.717 0.00 0.00 +0.009 A ATOM 25 C LIG 1 5.960 -0.609 -0.890 0.00 0.00 +0.014 A BRANCH 23 26 ATOM 26 C LIG 1 9.317 0.132 0.716 0.00 0.00 -0.018 A ATOM 27 C LIG 1 10.241 -0.851 0.323 0.00 0.00 +0.008 A ATOM 28 C LIG 1 11.614 -0.662 0.503 0.00 0.00 +0.001 A ATOM 29 C LIG 1 12.087 0.513 1.080 0.00 0.00 +0.000 A ATOM 30 C LIG 1 11.190 1.502 1.473 0.00 0.00 +0.001 A ATOM 31 C LIG 1 9.817 1.312 1.292 0.00 0.00 +0.008 A ENDBRANCH 23 26 ENDBRANCH 18 20 ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 7 32 ATOM 32 C LIG 1 -5.799 0.712 -2.045 0.00 0.00 +0.079 C BRANCH 32 33 ATOM 33 C LIG 1 -7.041 1.416 -1.473 0.00 0.00 +0.231 C BRANCH 33 34 ATOM 34 C LIG 1 -7.905 1.970 -2.607 0.00 0.00 +0.334 C ATOM 35 O LIG 1 -7.630 2.029 -3.794 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 -9.082 2.469 -2.163 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 -9.549 2.747 -2.980 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 O LIG 1 -7.806 0.466 -0.721 0.00 0.00 -0.356 OA BRANCH 38 39 ATOM 39 C LIG 1 -8.194 0.960 0.571 0.00 0.00 +0.274 C BRANCH 39 40 ATOM 40 C LIG 1 -9.133 -0.001 1.295 0.00 0.00 +0.413 C ATOM 41 F LIG 1 -8.572 -1.217 1.479 0.00 0.00 -0.168 F ATOM 42 F LIG 1 -9.455 0.485 2.517 0.00 0.00 -0.168 F ATOM 43 F LIG 1 -10.290 -0.173 0.615 0.00 0.00 -0.168 F ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 13