MODEL 1 REMARK VINA RESULT: -4.9 0.000 0.000 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 8.625 -16.464 7.140 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 3.532 -15.490 6.680 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 8.253 -11.692 9.029 0.00 0.00 0.164 C ATOM 4 C UNL d 1 6.300 -10.053 9.041 0.00 0.00 0.127 C ATOM 5 C UNL d 1 7.458 -10.665 9.837 0.00 0.00 0.083 C ATOM 6 C UNL d 1 5.280 -11.168 8.797 0.00 0.00 0.088 C ATOM 7 C UNL d 1 7.330 -12.608 8.216 0.00 0.00 0.014 A ATOM 8 C UNL d 1 5.928 -12.408 8.191 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 7.853 -13.776 7.614 0.00 0.00 0.090 A ATOM 10 C UNL d 1 5.102 -13.408 7.649 0.00 0.00 0.088 A ATOM 11 C UNL d 1 7.016 -14.796 7.109 0.00 0.00 0.066 A ATOM 12 C UNL d 1 5.638 -14.596 7.116 0.00 0.00 0.066 A ATOM 13 C UNL d 1 7.538 -16.125 6.694 0.00 0.00 0.200 C ATOM 14 C UNL d 1 4.746 -15.638 6.594 0.00 0.00 0.197 C ATOM 15 C UNL d 1 6.703 -17.089 5.925 0.00 0.00 0.062 A ATOM 16 C UNL d 1 5.315 -16.840 5.940 0.00 0.00 0.032 A ATOM 17 C UNL d 1 7.157 -18.257 5.270 0.00 0.00 0.083 A ATOM 18 C UNL d 1 4.394 -17.729 5.356 0.00 0.00 0.017 A ATOM 19 C UNL d 1 6.205 -19.127 4.691 0.00 0.00 0.038 A ATOM 20 C UNL d 1 4.840 -18.881 4.736 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 9.299 -11.114 8.205 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 10.021 -10.014 8.812 0.00 0.00 0.263 C ATOM 23 O UNL d 1 10.345 -8.976 7.873 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 11.439 -9.244 6.987 0.00 0.00 0.151 C ATOM 25 C UNL d 1 12.718 -9.602 7.770 0.00 0.00 0.179 C ATOM 26 C UNL d 1 11.647 -8.007 6.113 0.00 0.00 0.042 C ATOM 27 C UNL d 1 12.402 -10.803 8.681 0.00 0.00 0.253 C ATOM 28 C UNL d 1 11.256 -10.427 9.621 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 13.176 -8.502 8.576 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 13.939 -8.098 8.123 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 13.558 -11.221 9.482 0.00 0.00 0.085 N ATOM 32 H UNL d 1 13.231 -11.740 10.299 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 14.088 -11.912 8.941 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 5.697 -8.925 9.899 0.00 0.00 0.184 C ATOM 35 O UNL d 1 6.392 -8.007 10.355 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 4.208 -8.961 10.216 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 3.498 -8.096 9.331 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 2.701 -7.802 9.816 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 6.722 -9.518 7.787 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 6.224 -9.924 7.052 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 9.215 -13.901 7.519 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 9.509 -14.596 8.136 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 3.747 -13.190 7.713 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 3.550 -12.660 8.520 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 8.393 -18.785 5.035 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 9.322 -18.258 4.112 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -4.5 3.358 9.462 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 8.863 -10.768 7.918 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 13.787 -12.306 8.626 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 8.329 -15.834 8.649 0.00 0.00 0.164 C ATOM 4 C UNL d 1 10.072 -17.688 8.796 0.00 0.00 0.127 C ATOM 5 C UNL d 1 8.778 -17.104 9.374 0.00 0.00 0.083 C ATOM 6 C UNL d 1 11.194 -16.695 9.107 0.00 0.00 0.088 C ATOM 7 C UNL d 1 9.511 -14.902 8.355 0.00 0.00 0.014 A ATOM 8 C UNL d 1 10.842 -15.281 8.661 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 9.272 -13.575 7.930 0.00 0.00 0.090 A ATOM 10 C UNL d 1 11.859 -14.312 8.614 0.00 0.00 0.088 A ATOM 11 C UNL d 1 10.289 -12.595 7.926 0.00 0.00 0.066 A ATOM 12 C UNL d 1 11.587 -12.978 8.255 0.00 0.00 0.066 A ATOM 13 C UNL d 1 10.006 -11.152 7.713 0.00 0.00 0.200 C ATOM 14 C UNL d 1 12.664 -11.981 8.255 0.00 0.00 0.197 C ATOM 15 C UNL d 1 11.096 -10.171 7.448 0.00 0.00 0.062 A ATOM 16 C UNL d 1 12.398 -10.603 7.776 0.00 0.00 0.032 A ATOM 17 C UNL d 1 10.937 -8.842 6.992 0.00 0.00 0.083 A ATOM 18 C UNL d 1 13.509 -9.745 7.689 0.00 0.00 0.017 A ATOM 19 C UNL d 1 12.076 -8.008 6.913 0.00 0.00 0.038 A ATOM 20 C UNL d 1 13.347 -8.441 7.264 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 7.532 -16.081 7.462 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 6.898 -17.383 7.408 0.00 0.00 0.263 C ATOM 23 O UNL d 1 7.422 -18.214 6.361 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 6.979 -17.912 5.032 0.00 0.00 0.151 C ATOM 25 C UNL d 1 5.441 -17.931 4.937 0.00 0.00 0.179 C ATOM 26 C UNL d 1 7.611 -18.934 4.085 0.00 0.00 0.042 C ATOM 27 C UNL d 1 4.884 -16.937 5.975 0.00 0.00 0.253 C ATOM 28 C UNL d 1 5.365 -17.349 7.366 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 4.906 -19.240 5.200 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 5.608 -19.769 5.623 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 3.417 -16.885 5.973 0.00 0.00 0.085 N ATOM 32 H UNL d 1 3.108 -16.150 6.610 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 3.111 -16.564 5.049 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 10.317 -19.041 9.491 0.00 0.00 0.184 C ATOM 35 O UNL d 1 11.337 -19.258 10.160 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 9.285 -20.149 9.323 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 9.086 -20.424 7.938 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 9.573 -21.251 7.750 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 9.998 -17.889 7.385 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 9.174 -18.353 7.144 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 8.009 -13.250 7.505 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 7.721 -13.911 6.848 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 13.117 -14.720 8.986 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 13.781 -14.222 8.454 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 9.865 -8.115 6.566 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 8.646 -8.007 7.270 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -4.3 1.470 2.069 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 8.493 -16.383 6.346 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 3.706 -14.900 7.755 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 9.310 -11.632 8.145 0.00 0.00 0.164 C ATOM 4 C UNL d 1 7.668 -9.808 8.836 0.00 0.00 0.127 C ATOM 5 C UNL d 1 8.970 -10.546 9.168 0.00 0.00 0.083 C ATOM 6 C UNL d 1 6.525 -10.811 9.003 0.00 0.00 0.088 C ATOM 7 C UNL d 1 8.068 -12.437 7.743 0.00 0.00 0.014 A ATOM 8 C UNL d 1 6.781 -12.098 8.227 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 8.217 -13.641 7.015 0.00 0.00 0.090 A ATOM 10 C UNL d 1 5.719 -13.001 8.043 0.00 0.00 0.088 A ATOM 11 C UNL d 1 7.157 -14.563 6.871 0.00 0.00 0.066 A ATOM 12 C UNL d 1 5.904 -14.227 7.376 0.00 0.00 0.066 A ATOM 13 C UNL d 1 7.357 -15.930 6.321 0.00 0.00 0.200 C ATOM 14 C UNL d 1 4.784 -15.166 7.236 0.00 0.00 0.197 C ATOM 15 C UNL d 1 6.208 -16.792 5.928 0.00 0.00 0.062 A ATOM 16 C UNL d 1 4.953 -16.407 6.443 0.00 0.00 0.032 A ATOM 17 C UNL d 1 6.274 -17.988 5.175 0.00 0.00 0.083 A ATOM 18 C UNL d 1 3.800 -17.189 6.253 0.00 0.00 0.017 A ATOM 19 C UNL d 1 5.095 -18.749 5.000 0.00 0.00 0.038 A ATOM 20 C UNL d 1 3.872 -18.368 5.535 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 10.035 -11.146 6.986 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 11.458 -11.418 6.994 0.00 0.00 0.263 C ATOM 23 O UNL d 1 11.789 -12.627 7.696 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 11.765 -12.554 9.127 0.00 0.00 0.151 C ATOM 25 C UNL d 1 12.683 -11.429 9.646 0.00 0.00 0.179 C ATOM 26 C UNL d 1 12.190 -13.918 9.672 0.00 0.00 0.042 C ATOM 27 C UNL d 1 12.239 -10.108 8.989 0.00 0.00 0.253 C ATOM 28 C UNL d 1 12.331 -10.251 7.469 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 14.064 -11.677 9.326 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 14.205 -11.417 8.396 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 13.060 -8.967 9.411 0.00 0.00 0.085 N ATOM 32 H UNL d 1 13.922 -8.953 8.863 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 12.574 -8.107 9.139 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 7.534 -8.640 9.833 0.00 0.00 0.184 C ATOM 35 O UNL d 1 8.524 -8.109 10.355 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 6.141 -8.150 10.204 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 5.335 -8.036 9.033 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 4.439 -7.789 9.340 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 7.655 -9.295 7.504 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 8.531 -8.945 7.259 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 9.431 -13.898 6.433 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 9.655 -14.836 6.579 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 4.510 -12.650 8.592 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 4.507 -12.908 9.544 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 7.280 -18.632 4.517 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 7.180 -19.129 3.200 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -4.2 3.506 9.225 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 8.925 -10.869 7.844 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 13.868 -12.141 8.866 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 8.579 -15.917 8.778 0.00 0.00 0.164 C ATOM 4 C UNL d 1 10.394 -17.679 9.098 0.00 0.00 0.127 C ATOM 5 C UNL d 1 9.047 -17.132 9.583 0.00 0.00 0.083 C ATOM 6 C UNL d 1 11.453 -16.623 9.418 0.00 0.00 0.088 C ATOM 7 C UNL d 1 9.733 -14.945 8.502 0.00 0.00 0.014 A ATOM 8 C UNL d 1 11.061 -15.247 8.891 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 9.457 -13.650 8.005 0.00 0.00 0.090 A ATOM 10 C UNL d 1 12.035 -14.234 8.851 0.00 0.00 0.088 A ATOM 11 C UNL d 1 10.429 -12.625 8.006 0.00 0.00 0.066 A ATOM 12 C UNL d 1 11.723 -12.931 8.417 0.00 0.00 0.066 A ATOM 13 C UNL d 1 10.093 -11.207 7.714 0.00 0.00 0.200 C ATOM 14 C UNL d 1 12.753 -11.886 8.425 0.00 0.00 0.197 C ATOM 15 C UNL d 1 11.150 -10.188 7.459 0.00 0.00 0.062 A ATOM 16 C UNL d 1 12.451 -10.545 7.871 0.00 0.00 0.032 A ATOM 17 C UNL d 1 10.956 -8.890 6.935 0.00 0.00 0.083 A ATOM 18 C UNL d 1 13.526 -9.640 7.801 0.00 0.00 0.017 A ATOM 19 C UNL d 1 12.058 -8.007 6.875 0.00 0.00 0.038 A ATOM 20 C UNL d 1 13.328 -8.364 7.308 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 7.857 -16.253 7.566 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 8.469 -17.286 6.753 0.00 0.00 0.263 C ATOM 23 O UNL d 1 9.164 -16.757 5.613 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 8.347 -16.335 4.514 0.00 0.00 0.151 C ATOM 25 C UNL d 1 7.427 -17.474 4.031 0.00 0.00 0.179 C ATOM 26 C UNL d 1 9.276 -15.856 3.398 0.00 0.00 0.042 C ATOM 27 C UNL d 1 6.586 -17.951 5.231 0.00 0.00 0.253 C ATOM 28 C UNL d 1 7.524 -18.422 6.342 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 8.179 -18.583 3.509 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 8.030 -19.348 4.097 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 5.676 -19.048 4.878 0.00 0.00 0.085 N ATOM 32 H UNL d 1 6.191 -19.754 4.351 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 5.404 -19.526 5.743 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 10.662 -18.988 9.866 0.00 0.00 0.184 C ATOM 35 O UNL d 1 11.775 -19.250 10.343 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 9.532 -19.997 10.013 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 9.161 -20.506 8.733 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 8.241 -20.826 8.821 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 10.403 -17.945 7.695 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 9.697 -17.445 7.244 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 8.205 -13.404 7.503 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 7.761 -12.751 8.075 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 13.289 -14.566 9.303 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 13.830 -14.872 8.538 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 9.875 -8.233 6.423 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 8.673 -8.007 7.128 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -3.8 2.574 5.641 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 7.529 -16.057 4.831 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 9.995 -18.821 8.489 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 10.615 -12.534 6.964 0.00 0.00 0.164 C ATOM 4 C UNL d 1 12.074 -12.644 9.051 0.00 0.00 0.127 C ATOM 5 C UNL d 1 11.967 -12.190 7.591 0.00 0.00 0.083 C ATOM 6 C UNL d 1 12.071 -14.175 9.051 0.00 0.00 0.088 C ATOM 7 C UNL d 1 10.155 -13.946 7.350 0.00 0.00 0.014 A ATOM 8 C UNL d 1 10.898 -14.740 8.258 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 9.069 -14.542 6.669 0.00 0.00 0.090 A ATOM 10 C UNL d 1 10.587 -16.105 8.389 0.00 0.00 0.088 A ATOM 11 C UNL d 1 8.788 -15.923 6.772 0.00 0.00 0.066 A ATOM 12 C UNL d 1 9.545 -16.696 7.649 0.00 0.00 0.066 A ATOM 13 C UNL d 1 7.809 -16.606 5.887 0.00 0.00 0.200 C ATOM 14 C UNL d 1 9.271 -18.132 7.778 0.00 0.00 0.197 C ATOM 15 C UNL d 1 7.327 -17.987 6.171 0.00 0.00 0.062 A ATOM 16 C UNL d 1 8.110 -18.730 7.079 0.00 0.00 0.032 A ATOM 17 C UNL d 1 6.232 -18.638 5.557 0.00 0.00 0.083 A ATOM 18 C UNL d 1 7.844 -20.084 7.354 0.00 0.00 0.017 A ATOM 19 C UNL d 1 5.991 -19.998 5.858 0.00 0.00 0.038 A ATOM 20 C UNL d 1 6.785 -20.723 6.736 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 9.580 -11.547 7.209 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 9.135 -11.454 8.585 0.00 0.00 0.263 C ATOM 23 O UNL d 1 8.061 -12.360 8.884 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 6.764 -11.983 8.408 0.00 0.00 0.151 C ATOM 25 C UNL d 1 6.366 -10.583 8.915 0.00 0.00 0.179 C ATOM 26 C UNL d 1 5.768 -13.048 8.870 0.00 0.00 0.042 C ATOM 27 C UNL d 1 7.458 -9.587 8.477 0.00 0.00 0.253 C ATOM 28 C UNL d 1 8.801 -10.033 9.056 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 6.242 -10.549 10.348 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 5.375 -10.155 10.562 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 7.179 -8.216 8.921 0.00 0.00 0.085 N ATOM 32 H UNL d 1 6.438 -8.236 9.623 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 7.999 -7.872 9.429 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 13.399 -12.090 9.610 0.00 0.00 0.184 C ATOM 35 O UNL d 1 13.434 -11.088 10.337 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 14.701 -12.781 9.229 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 15.354 -12.056 8.189 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 15.345 -12.636 7.402 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 10.990 -12.172 9.852 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 11.164 -12.332 10.798 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 8.270 -13.738 5.897 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 8.819 -13.324 5.206 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 11.383 -16.841 9.233 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 11.116 -16.653 10.163 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 5.268 -18.234 4.680 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 3.985 -17.784 5.059 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -3.7 3.415 8.489 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 6.481 -13.042 9.733 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 9.292 -8.705 10.355 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 11.299 -14.850 9.685 0.00 0.00 0.164 C ATOM 4 C UNL d 1 13.535 -13.628 9.609 0.00 0.00 0.127 C ATOM 5 C UNL d 1 12.727 -14.775 10.226 0.00 0.00 0.083 C ATOM 6 C UNL d 1 12.909 -12.320 10.098 0.00 0.00 0.088 C ATOM 7 C UNL d 1 10.665 -13.458 9.570 0.00 0.00 0.014 A ATOM 8 C UNL d 1 11.405 -12.285 9.857 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 9.275 -13.336 9.340 0.00 0.00 0.090 A ATOM 10 C UNL d 1 10.726 -11.060 9.986 0.00 0.00 0.088 A ATOM 11 C UNL d 1 8.592 -12.111 9.513 0.00 0.00 0.066 A ATOM 12 C UNL d 1 9.330 -10.972 9.821 0.00 0.00 0.066 A ATOM 13 C UNL d 1 7.109 -12.017 9.509 0.00 0.00 0.200 C ATOM 14 C UNL d 1 8.647 -9.686 10.003 0.00 0.00 0.197 C ATOM 15 C UNL d 1 6.408 -10.705 9.427 0.00 0.00 0.062 A ATOM 16 C UNL d 1 7.195 -9.574 9.727 0.00 0.00 0.032 A ATOM 17 C UNL d 1 5.032 -10.502 9.168 0.00 0.00 0.083 A ATOM 18 C UNL d 1 6.642 -8.283 9.803 0.00 0.00 0.017 A ATOM 19 C UNL d 1 4.509 -9.191 9.250 0.00 0.00 0.038 A ATOM 20 C UNL d 1 5.293 -8.091 9.571 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 11.173 -15.602 8.450 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 11.444 -17.020 8.565 0.00 0.00 0.263 C ATOM 23 O UNL d 1 11.516 -17.678 7.291 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 10.265 -17.940 6.643 0.00 0.00 0.151 C ATOM 25 C UNL d 1 9.324 -18.755 7.553 0.00 0.00 0.179 C ATOM 26 C UNL d 1 10.560 -18.681 5.338 0.00 0.00 0.042 C ATOM 27 C UNL d 1 9.144 -17.980 8.872 0.00 0.00 0.253 C ATOM 28 C UNL d 1 10.513 -17.776 9.521 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 9.856 -20.061 7.839 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 10.674 -19.942 8.357 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 8.266 -18.679 9.819 0.00 0.00 0.085 N ATOM 32 H UNL d 1 7.293 -18.499 9.569 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 8.381 -19.687 9.676 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 14.988 -13.770 10.102 0.00 0.00 0.184 C ATOM 35 O UNL d 1 15.492 -14.875 10.343 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 15.812 -12.509 10.325 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 16.487 -12.147 9.122 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 16.590 -12.972 8.607 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 13.517 -13.654 8.181 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 13.350 -12.763 7.821 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 8.587 -14.449 8.929 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 7.633 -14.291 9.054 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 11.485 -9.968 10.332 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 10.939 -9.367 10.890 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 4.007 -11.333 8.823 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 3.419 -12.276 9.692 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -3.7 2.782 8.001 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 9.051 -11.636 7.603 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 3.952 -12.579 8.060 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 8.578 -16.213 5.298 0.00 0.00 0.164 C ATOM 4 C UNL d 1 6.601 -17.817 5.171 0.00 0.00 0.127 C ATOM 5 C UNL d 1 7.755 -17.151 4.413 0.00 0.00 0.083 C ATOM 6 C UNL d 1 5.602 -16.715 5.532 0.00 0.00 0.088 C ATOM 7 C UNL d 1 7.682 -15.361 6.206 0.00 0.00 0.014 A ATOM 8 C UNL d 1 6.277 -15.544 6.236 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 8.231 -14.260 6.902 0.00 0.00 0.090 A ATOM 10 C UNL d 1 5.475 -14.586 6.880 0.00 0.00 0.088 A ATOM 11 C UNL d 1 7.418 -13.278 7.511 0.00 0.00 0.066 A ATOM 12 C UNL d 1 6.037 -13.458 7.509 0.00 0.00 0.066 A ATOM 13 C UNL d 1 7.966 -12.000 8.035 0.00 0.00 0.200 C ATOM 14 C UNL d 1 5.169 -12.456 8.138 0.00 0.00 0.197 C ATOM 15 C UNL d 1 7.158 -11.098 8.902 0.00 0.00 0.062 A ATOM 16 C UNL d 1 5.766 -11.326 8.888 0.00 0.00 0.032 A ATOM 17 C UNL d 1 7.640 -10.000 9.652 0.00 0.00 0.083 A ATOM 18 C UNL d 1 4.868 -10.481 9.565 0.00 0.00 0.017 A ATOM 19 C UNL d 1 6.710 -9.173 10.324 0.00 0.00 0.038 A ATOM 20 C UNL d 1 5.341 -9.396 10.280 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 9.627 -16.877 6.049 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 9.529 -16.745 7.488 0.00 0.00 0.263 C ATOM 23 O UNL d 1 10.761 -16.322 8.094 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 11.778 -17.322 8.225 0.00 0.00 0.151 C ATOM 25 C UNL d 1 11.259 -18.550 9.000 0.00 0.00 0.179 C ATOM 26 C UNL d 1 12.976 -16.682 8.929 0.00 0.00 0.042 C ATOM 27 C UNL d 1 10.010 -19.082 8.271 0.00 0.00 0.253 C ATOM 28 C UNL d 1 8.959 -17.974 8.207 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 10.911 -18.217 10.355 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 9.994 -18.513 10.508 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 9.428 -20.254 8.937 0.00 0.00 0.085 N ATOM 32 H UNL d 1 8.560 -19.979 9.399 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 9.130 -20.916 8.214 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 5.967 -18.855 4.225 0.00 0.00 0.184 C ATOM 35 O UNL d 1 4.821 -19.290 4.404 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 6.789 -19.379 3.055 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 6.047 -19.254 1.843 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 6.479 -18.542 1.329 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 7.034 -18.469 6.365 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 7.246 -19.405 6.190 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 9.597 -14.163 6.985 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 9.979 -15.054 6.893 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 4.116 -14.779 6.820 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 3.666 -13.937 7.065 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 8.887 -9.513 9.913 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 9.542 -8.541 9.126 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -3.6 1.743 2.136 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 7.518 -17.632 8.759 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 3.706 -15.782 5.734 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 7.420 -12.653 10.053 0.00 0.00 0.164 C ATOM 4 C UNL d 1 6.168 -10.688 9.019 0.00 0.00 0.127 C ATOM 5 C UNL d 1 6.602 -11.386 10.313 0.00 0.00 0.083 C ATOM 6 C UNL d 1 5.166 -11.611 8.321 0.00 0.00 0.088 C ATOM 7 C UNL d 1 6.826 -13.485 8.910 0.00 0.00 0.014 A ATOM 8 C UNL d 1 5.710 -13.027 8.167 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 7.280 -14.806 8.694 0.00 0.00 0.090 A ATOM 10 C UNL d 1 5.045 -13.919 7.308 0.00 0.00 0.088 A ATOM 11 C UNL d 1 6.582 -15.711 7.862 0.00 0.00 0.066 A ATOM 12 C UNL d 1 5.472 -15.252 7.159 0.00 0.00 0.066 A ATOM 13 C UNL d 1 6.906 -17.161 7.811 0.00 0.00 0.200 C ATOM 14 C UNL d 1 4.731 -16.170 6.285 0.00 0.00 0.197 C ATOM 15 C UNL d 1 6.353 -18.050 6.752 0.00 0.00 0.062 A ATOM 16 C UNL d 1 5.241 -17.541 6.049 0.00 0.00 0.032 A ATOM 17 C UNL d 1 6.776 -19.366 6.454 0.00 0.00 0.083 A ATOM 18 C UNL d 1 4.544 -18.313 5.103 0.00 0.00 0.017 A ATOM 19 C UNL d 1 6.054 -20.114 5.496 0.00 0.00 0.038 A ATOM 20 C UNL d 1 4.947 -19.607 4.830 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 8.838 -12.412 9.863 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 9.168 -11.526 8.764 0.00 0.00 0.263 C ATOM 23 O UNL d 1 9.280 -12.215 7.509 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 10.483 -12.964 7.304 0.00 0.00 0.151 C ATOM 25 C UNL d 1 11.732 -12.078 7.478 0.00 0.00 0.179 C ATOM 26 C UNL d 1 10.422 -13.573 5.902 0.00 0.00 0.042 C ATOM 27 C UNL d 1 11.675 -11.442 8.881 0.00 0.00 0.253 C ATOM 28 C UNL d 1 10.387 -10.629 9.008 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 11.790 -11.036 6.488 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 11.685 -11.451 5.612 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 12.822 -10.566 9.148 0.00 0.00 0.085 N ATOM 32 H UNL d 1 13.606 -10.853 8.561 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 12.588 -9.625 8.815 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 5.511 -9.351 9.415 0.00 0.00 0.184 C ATOM 35 O UNL d 1 4.632 -9.287 10.286 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 5.937 -8.082 8.691 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 5.663 -8.200 7.296 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 4.723 -7.955 7.180 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 7.264 -10.432 8.141 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 7.760 -11.253 7.959 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 8.439 -15.202 9.311 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 8.564 -16.157 9.160 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 3.930 -13.439 6.665 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 3.621 -14.117 6.020 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 7.801 -20.148 6.899 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 7.683 -21.104 7.931 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -3.5 2.887 8.057 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 11.283 -12.507 6.282 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 7.901 -9.833 9.199 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 7.569 -15.974 7.100 0.00 0.00 0.164 C ATOM 4 C UNL d 1 5.539 -15.908 8.640 0.00 0.00 0.127 C ATOM 5 C UNL d 1 6.078 -16.279 7.254 0.00 0.00 0.083 C ATOM 6 C UNL d 1 5.595 -14.383 8.753 0.00 0.00 0.088 C ATOM 7 C UNL d 1 7.934 -14.616 7.711 0.00 0.00 0.014 A ATOM 8 C UNL d 1 6.974 -13.837 8.403 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 9.198 -14.041 7.442 0.00 0.00 0.090 A ATOM 10 C UNL d 1 7.276 -12.502 8.722 0.00 0.00 0.088 A ATOM 11 C UNL d 1 9.480 -12.686 7.728 0.00 0.00 0.066 A ATOM 12 C UNL d 1 8.516 -11.926 8.384 0.00 0.00 0.066 A ATOM 13 C UNL d 1 10.708 -12.007 7.239 0.00 0.00 0.200 C ATOM 14 C UNL d 1 8.784 -10.518 8.696 0.00 0.00 0.197 C ATOM 15 C UNL d 1 11.125 -10.674 7.757 0.00 0.00 0.062 A ATOM 16 C UNL d 1 10.125 -9.944 8.434 0.00 0.00 0.032 A ATOM 17 C UNL d 1 12.378 -10.050 7.560 0.00 0.00 0.083 A ATOM 18 C UNL d 1 10.339 -8.626 8.876 0.00 0.00 0.017 A ATOM 19 C UNL d 1 12.560 -8.725 8.019 0.00 0.00 0.038 A ATOM 20 C UNL d 1 11.558 -8.011 8.661 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 8.442 -17.030 7.577 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 9.028 -17.857 6.541 0.00 0.00 0.263 C ATOM 23 O UNL d 1 9.440 -17.101 5.392 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 8.396 -16.679 4.506 0.00 0.00 0.151 C ATOM 25 C UNL d 1 7.558 -17.877 4.017 0.00 0.00 0.179 C ATOM 26 C UNL d 1 9.046 -15.939 3.336 0.00 0.00 0.042 C ATOM 27 C UNL d 1 7.007 -18.612 5.255 0.00 0.00 0.253 C ATOM 28 C UNL d 1 8.178 -19.065 6.128 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 8.342 -18.793 3.232 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 8.919 -18.266 2.649 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 6.197 -19.783 4.899 0.00 0.00 0.085 N ATOM 32 H UNL d 1 5.899 -19.700 3.926 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 6.806 -20.607 4.907 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 4.088 -16.420 8.722 0.00 0.00 0.184 C ATOM 35 O UNL d 1 3.444 -16.394 9.780 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 3.444 -17.002 7.471 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 3.417 -18.426 7.553 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 3.941 -18.665 8.343 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 6.305 -16.486 9.697 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 7.141 -16.855 9.357 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 10.169 -14.840 6.896 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 10.462 -15.481 7.570 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 6.283 -11.775 9.333 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 5.899 -12.314 10.063 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 13.552 -10.453 6.994 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 14.512 -11.261 7.641 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL