REMARK Name = BDB038545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -7.887 -0.294 0.882 0.00 0.00 +0.000 N ATOM 2 C LIG 1 -6.938 0.502 1.591 0.00 0.00 +0.000 C ATOM 3 O LIG 1 -7.230 1.485 2.323 0.00 0.00 +0.000 OA ATOM 4 C LIG 1 -5.604 0.041 1.300 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -4.379 0.536 1.730 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.204 -0.065 1.240 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -3.293 -1.143 0.329 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -4.552 -1.651 -0.077 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -5.704 -1.020 0.427 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -7.150 -1.302 0.106 0.00 0.00 +0.000 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -11.213 1.052 1.755 0.00 0.00 +0.000 A ATOM 12 N LIG 1 -9.875 0.813 1.714 0.00 0.00 +0.000 NA ATOM 13 C LIG 1 -9.314 -0.105 0.881 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -10.140 -0.849 0.027 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -11.521 -0.627 0.033 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -12.062 0.334 0.898 0.00 0.00 +0.000 A BRANCH 15 17 ATOM 17 C LIG 1 -12.404 -1.393 -0.874 0.00 0.00 +0.000 A ATOM 18 N LIG 1 -12.462 -2.744 -0.944 0.00 0.00 +0.000 N ATOM 19 C LIG 1 -11.593 -3.703 -0.267 0.00 0.00 +0.000 C ATOM 20 N LIG 1 -13.461 -3.111 -1.734 0.00 0.00 +0.000 NA ATOM 21 C LIG 1 -14.071 -1.993 -2.174 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -13.424 -0.883 -1.664 0.00 0.00 +0.000 A BRANCH 22 23 ATOM 23 C LIG 1 -13.815 0.520 -1.895 0.00 0.00 +0.000 A ATOM 24 N LIG 1 -12.979 1.549 -2.147 0.00 0.00 +0.000 N ATOM 25 C LIG 1 -11.529 1.562 -2.303 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -13.805 2.603 -2.276 0.00 0.00 +0.000 A ATOM 27 N LIG 1 -15.091 2.232 -2.129 0.00 0.00 +0.000 NA ATOM 28 N LIG 1 -15.098 0.928 -1.900 0.00 0.00 +0.000 NA ENDBRANCH 22 23 ENDBRANCH 15 17 BRANCH 11 29 ATOM 29 N LIG 1 -11.709 2.049 2.665 0.00 0.00 +0.000 N ATOM 30 H LIG 1 -11.006 2.629 3.178 0.00 0.00 +0.000 HD BRANCH 29 32 ATOM 31 C LIG 1 -13.763 1.203 3.729 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -13.123 2.326 2.918 0.00 0.00 +0.000 C ENDBRANCH 29 32 ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 -4.660 -2.791 -1.066 0.00 0.00 +0.000 C ATOM 34 F LIG 1 -5.496 -3.772 -0.567 0.00 0.00 +0.000 F ATOM 35 F LIG 1 -3.423 -3.363 -1.319 0.00 0.00 +0.000 F ATOM 36 F LIG 1 -5.180 -2.315 -2.258 0.00 0.00 +0.000 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 -1.863 0.499 1.633 0.00 0.00 +0.000 C BRANCH 37 38 ATOM 38 N LIG 1 -1.552 1.674 0.804 0.00 0.00 +0.000 NA ATOM 39 H LIG 1 -2.337 2.359 0.909 0.00 0.00 +0.000 HD BRANCH 38 40 ATOM 40 C LIG 1 -0.331 2.350 1.263 0.00 0.00 +0.000 C BRANCH 40 41 ATOM 41 C LIG 1 0.924 1.703 0.679 0.00 0.00 +0.000 C BRANCH 41 42 ATOM 42 O LIG 1 0.820 1.655 -0.732 0.00 0.00 +0.000 OA BRANCH 42 43 ATOM 43 C LIG 1 2.080 1.403 -1.329 0.00 0.00 +0.000 C BRANCH 43 44 ATOM 44 C LIG 1 2.185 -0.051 -1.812 0.00 0.00 +0.000 C BRANCH 44 45 ATOM 45 O LIG 1 1.910 -0.984 -0.782 0.00 0.00 +0.000 OA BRANCH 45 46 ATOM 46 C LIG 1 3.046 -1.217 0.031 0.00 0.00 +0.000 C BRANCH 46 47 ATOM 47 C LIG 1 3.922 -2.338 -0.543 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 O LIG 1 4.852 -2.788 0.435 0.00 0.00 +0.000 OA BRANCH 48 49 ATOM 49 C LIG 1 6.159 -2.269 0.238 0.00 0.00 +0.000 C BRANCH 49 50 ATOM 50 C LIG 1 6.418 -1.102 1.196 0.00 0.00 +0.000 C BRANCH 50 51 ATOM 51 N LIG 1 7.787 -0.612 1.060 0.00 0.00 +0.000 N ATOM 52 H LIG 1 8.453 -0.784 1.851 0.00 0.00 +0.000 HD ATOM 53 C LIG 1 8.185 0.254 -0.016 0.00 0.00 +0.000 C ATOM 54 O LIG 1 7.427 0.420 -1.012 0.00 0.00 +0.000 OA BRANCH 53 55 ATOM 55 C LIG 1 9.483 1.004 0.053 0.00 0.00 +0.000 C BRANCH 55 56 ATOM 56 C LIG 1 10.420 0.610 -1.094 0.00 0.00 +0.000 C BRANCH 56 57 ATOM 57 C LIG 1 11.689 1.420 -1.042 0.00 0.00 +0.000 A ATOM 58 N LIG 1 12.927 0.934 -0.796 0.00 0.00 +0.000 N ATOM 59 B LIG 1 13.383 -0.518 -0.513 0.00 0.00 +0.000 B ATOM 60 N LIG 1 14.913 -0.512 -0.276 0.00 0.00 +1.000 N ATOM 61 C LIG 1 15.711 0.665 -0.322 0.00 0.00 +0.000 C ATOM 62 C LIG 1 15.214 1.878 -0.585 0.00 0.00 +0.000 C ATOM 63 C LIG 1 17.091 0.299 -0.039 0.00 0.00 +0.000 C ATOM 64 C LIG 1 18.273 1.213 0.048 0.00 0.00 +0.000 C ATOM 65 C LIG 1 17.096 -1.016 0.161 0.00 0.00 +0.000 C ATOM 66 C LIG 1 15.713 -1.497 0.002 0.00 0.00 +0.000 C ATOM 67 C LIG 1 15.284 -2.921 0.181 0.00 0.00 +0.000 C ATOM 68 F LIG 1 13.070 -1.360 -1.659 0.00 0.00 +0.000 F ATOM 69 F LIG 1 12.706 -1.022 0.673 0.00 0.00 +0.000 F ATOM 70 C LIG 1 13.767 1.993 -0.832 0.00 0.00 +0.000 A ATOM 71 C LIG 1 13.079 3.155 -1.108 0.00 0.00 +0.000 A ATOM 72 C LIG 1 11.753 2.791 -1.244 0.00 0.00 +0.000 A ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 53 55 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 23