MODEL 1 REMARK VINA RESULT: -4.2 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 -1.349 -14.955 4.541 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -5.605 -14.841 7.538 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -1.526 -19.763 6.368 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -2.996 -20.807 8.170 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -2.365 -20.973 6.783 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -4.032 -19.685 8.064 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -2.220 -18.444 6.727 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -3.443 -18.425 7.441 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -1.733 -17.226 6.197 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -4.169 -17.224 7.528 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -2.486 -16.032 6.250 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -3.699 -16.036 6.933 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -2.100 -14.811 5.495 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -4.500 -14.809 7.007 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -2.741 -13.492 5.760 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -3.957 -13.538 6.472 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -2.295 -12.234 5.294 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -4.732 -12.384 6.693 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -3.096 -11.094 5.536 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -4.304 -11.160 6.218 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -0.158 -19.799 6.850 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 0.843 -20.059 5.835 0.00 0.00 0.263 C ATOM 23 O UNL d 1 0.477 -19.542 4.546 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -0.500 -20.294 3.817 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -0.059 -21.760 3.638 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -0.710 -19.605 2.468 0.00 0.00 0.042 C ATOM 27 C UNL d 1 0.208 -22.354 5.035 0.00 0.00 0.253 C ATOM 28 C UNL d 1 1.287 -21.524 5.731 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 1.136 -21.865 2.843 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 1.884 -22.020 3.449 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 0.646 -23.753 4.977 0.00 0.00 0.085 N ATOM 32 H UNL d 1 0.363 -24.229 5.835 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 0.113 -24.224 4.239 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 -3.662 -22.147 8.537 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -3.014 -23.094 9.002 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -5.155 -22.316 8.289 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -5.379 -22.803 6.967 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -5.211 -23.766 6.998 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 -2.036 -20.468 9.170 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -1.259 -21.055 9.117 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -0.486 -17.222 5.626 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 0.004 -16.445 5.952 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -5.379 -17.280 8.174 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -5.964 -17.915 7.697 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -1.184 -11.819 4.620 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 0.110 -11.752 5.181 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -3.9 1.241 1.421 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 -1.807 -14.901 5.739 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -5.845 -15.968 8.846 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -1.515 -20.019 6.186 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -2.781 -21.633 7.700 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -2.235 -21.364 6.293 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -3.899 -20.619 7.953 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -2.275 -18.911 6.925 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -3.445 -19.191 7.673 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -1.913 -17.558 6.726 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -4.247 -18.126 8.118 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -2.745 -16.493 7.139 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -3.905 -16.786 7.850 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -2.499 -15.085 6.730 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -4.785 -15.699 8.293 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -3.213 -13.947 7.375 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -4.371 -14.288 8.103 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -2.891 -12.575 7.251 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -5.210 -13.309 8.667 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -3.753 -11.618 7.833 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -4.904 -11.969 8.525 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -0.118 -20.064 6.576 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 0.827 -20.042 5.477 0.00 0.00 0.263 C ATOM 23 O UNL d 1 0.507 -19.051 4.488 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -0.568 -19.371 3.597 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -0.315 -20.708 2.872 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -0.711 -18.216 2.604 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -0.103 -21.798 3.941 0.00 0.00 0.253 C ATOM 28 C UNL d 1 1.082 -21.406 4.824 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 0.844 -20.645 2.023 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 1.494 -20.057 2.450 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 0.156 -23.118 3.353 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -0.422 -23.233 2.519 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 1.117 -23.125 2.997 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 -3.322 -23.076 7.716 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -3.194 -23.812 8.704 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -4.008 -23.615 6.468 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -5.414 -23.393 6.548 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -5.667 -22.931 5.724 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 -1.781 -21.493 8.709 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -0.899 -21.717 8.356 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -0.712 -17.292 6.121 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -0.283 -18.137 5.893 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -5.404 -18.460 8.779 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -5.299 -18.232 9.733 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -1.861 -11.899 6.666 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -1.866 -11.439 5.332 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -3.6 3.046 9.080 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 -2.922 -19.722 6.490 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 1.218 -19.387 3.351 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -1.894 -14.680 6.575 0.00 0.00 0.164 C ATOM 4 C UNL d 1 0.089 -13.369 5.655 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -1.433 -13.428 5.827 0.00 0.00 0.083 C ATOM 6 C UNL d 1 0.481 -14.504 4.707 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -1.140 -15.929 6.105 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -0.090 -15.844 5.157 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -1.600 -17.212 6.484 0.00 0.00 0.090 A ATOM 10 C UNL d 1 0.399 -17.022 4.567 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -1.134 -18.389 5.857 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -0.120 -18.286 4.908 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -1.773 -19.714 6.072 0.00 0.00 0.200 C ATOM 14 C UNL d 1 0.384 -19.494 4.244 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -1.124 -20.978 5.624 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -0.089 -20.829 4.678 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -1.504 -22.292 5.985 0.00 0.00 0.083 A ATOM 18 C UNL d 1 0.535 -21.939 4.079 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -0.855 -23.384 5.367 0.00 0.00 0.038 A ATOM 20 C UNL d 1 0.146 -23.221 4.419 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -1.868 -14.549 8.020 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -3.167 -14.571 8.661 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -4.184 -15.165 7.838 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -4.691 -14.351 6.774 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -5.226 -13.006 7.304 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -5.785 -15.145 6.059 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -4.090 -12.309 8.077 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -3.632 -13.219 9.217 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -6.353 -13.187 8.179 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -7.163 -13.129 7.639 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -4.500 -11.015 8.634 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -4.926 -11.165 9.550 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -3.654 -10.473 8.836 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 0.431 -11.994 5.049 0.00 0.00 0.184 C ATOM 35 O UNL d 1 1.033 -11.885 3.972 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 0.042 -10.738 5.816 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 0.689 -10.721 7.087 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 1.642 -10.592 6.908 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 0.785 -13.526 6.891 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 1.355 -12.754 7.068 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -2.519 -17.296 7.498 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -2.043 -17.411 8.341 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 1.370 -16.874 3.607 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 0.959 -16.488 2.798 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -2.415 -22.799 6.865 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -3.569 -23.519 6.489 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -3.3 2.976 8.919 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 -4.150 -19.693 6.589 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 0.817 -20.366 5.184 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -2.239 -14.935 7.028 0.00 0.00 0.164 C ATOM 4 C UNL d 1 0.161 -14.086 6.894 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -1.301 -13.850 6.497 0.00 0.00 0.083 C ATOM 6 C UNL d 1 0.632 -15.343 6.159 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -1.631 -16.334 6.871 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -0.317 -16.516 6.373 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -2.442 -17.478 7.059 0.00 0.00 0.090 A ATOM 10 C UNL d 1 0.106 -17.806 6.008 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -2.027 -18.765 6.650 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -0.742 -18.922 6.138 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -2.951 -19.929 6.621 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -0.284 -20.249 5.710 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -2.451 -21.321 6.446 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -1.137 -21.438 5.945 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -3.188 -22.511 6.647 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -0.575 -22.686 5.619 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -2.592 -23.748 6.313 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -1.307 -23.844 5.797 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -2.707 -14.702 8.382 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -4.119 -14.398 8.499 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -4.895 -14.936 7.417 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -4.817 -14.233 6.171 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -5.196 -12.749 6.341 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -5.745 -14.936 5.179 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -4.270 -12.139 7.412 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -4.440 -12.914 8.718 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -6.565 -12.590 6.753 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -7.051 -12.176 6.016 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -4.554 -10.720 7.658 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -5.511 -10.625 8.003 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -3.972 -10.410 8.442 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 0.964 -12.848 6.451 0.00 0.00 0.184 C ATOM 35 O UNL d 1 1.365 -12.003 7.263 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 1.243 -12.647 4.968 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 0.371 -11.650 4.437 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -0.281 -11.455 5.139 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 0.322 -14.274 8.300 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 0.396 -15.223 8.516 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -3.660 -17.314 7.667 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -4.360 -17.423 6.997 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 1.365 -17.912 5.469 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 1.487 -18.829 5.128 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -4.435 -22.774 7.134 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -4.742 -22.915 8.504 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -2.5 3.299 8.498 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 -0.808 -20.134 4.115 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 1.370 -20.010 8.842 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -0.643 -15.087 5.107 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -0.059 -13.829 7.246 0.00 0.00 0.127 C ATOM 5 C UNL d 1 0.100 -13.901 5.723 0.00 0.00 0.083 C ATOM 6 C UNL d 1 0.670 -15.039 7.835 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -0.468 -16.360 5.944 0.00 0.00 0.014 A ATOM 8 C UNL d 1 0.232 -16.342 7.177 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -0.855 -17.611 5.411 0.00 0.00 0.090 A ATOM 10 C UNL d 1 0.588 -17.560 7.781 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -0.458 -18.832 6.001 0.00 0.00 0.066 A ATOM 12 C UNL d 1 0.252 -18.797 7.198 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -0.652 -20.144 5.328 0.00 0.00 0.200 C ATOM 14 C UNL d 1 0.674 -20.050 7.834 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -0.476 -21.431 6.057 0.00 0.00 0.062 A ATOM 16 C UNL d 1 0.231 -21.350 7.275 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -0.867 -22.712 5.605 0.00 0.00 0.083 A ATOM 18 C UNL d 1 0.573 -22.497 8.013 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -0.510 -23.844 6.373 0.00 0.00 0.038 A ATOM 20 C UNL d 1 0.208 -23.750 7.557 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -2.040 -14.824 4.817 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -2.984 -15.450 5.721 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -3.869 -16.365 5.056 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -4.936 -15.777 4.302 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -5.787 -14.835 5.178 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -5.780 -16.913 3.721 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -4.852 -13.773 5.787 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -3.768 -14.474 6.606 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -6.450 -15.547 6.238 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -5.843 -15.578 7.001 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -5.566 -12.825 6.652 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -5.375 -11.874 6.334 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -6.571 -12.947 6.496 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 0.583 -12.509 7.715 0.00 0.00 0.184 C ATOM 35 O UNL d 1 1.366 -11.872 6.998 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 0.265 -11.995 9.112 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -1.125 -11.693 9.217 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -1.197 -10.718 9.181 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 -1.427 -13.859 7.655 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -1.924 -14.530 7.150 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -1.648 -17.620 4.292 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -1.909 -16.703 4.088 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 1.323 -17.482 8.939 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 2.281 -17.461 8.705 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -1.570 -23.155 4.523 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -0.983 -23.663 3.345 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -2.2 3.137 8.347 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 -2.430 -20.652 5.841 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 1.370 -19.532 9.217 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -2.478 -15.506 5.868 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -1.264 -13.837 7.364 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -1.696 -14.193 5.938 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -0.230 -14.880 7.797 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -1.848 -16.586 6.756 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -0.735 -16.303 7.585 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -2.265 -17.932 6.628 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -0.036 -17.366 8.182 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -1.533 -18.999 7.196 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -0.426 -18.705 7.987 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -1.819 -20.422 6.875 0.00 0.00 0.200 C ATOM 14 C UNL d 1 0.349 -19.794 8.591 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -1.229 -21.537 7.667 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -0.122 -21.194 8.471 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -1.614 -22.897 7.620 0.00 0.00 0.083 A ATOM 18 C UNL d 1 0.607 -22.163 9.183 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -0.861 -23.844 8.350 0.00 0.00 0.038 A ATOM 20 C UNL d 1 0.241 -23.494 9.117 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -3.899 -15.363 6.122 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -4.660 -14.776 5.037 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -5.790 -15.577 4.654 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -5.504 -16.738 3.865 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -4.722 -16.368 2.589 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -6.834 -17.414 3.529 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -3.441 -15.623 3.012 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -3.829 -14.379 3.812 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -5.494 -15.526 1.715 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -6.360 -15.953 1.579 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -2.623 -15.216 1.863 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -2.165 -14.328 2.076 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -1.850 -15.882 1.771 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 -0.647 -12.426 7.321 0.00 0.00 0.184 C ATOM 35 O UNL d 1 0.252 -12.080 8.100 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -1.182 -11.423 6.308 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -0.211 -11.191 5.289 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 0.482 -10.631 5.693 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 -2.355 -13.847 8.285 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -2.204 -14.500 8.994 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -3.421 -18.188 5.937 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -3.301 -17.905 5.011 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 1.074 -17.036 8.921 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 1.500 -17.866 9.240 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -2.624 -23.568 6.995 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -3.941 -23.670 7.494 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -1.9 3.180 8.111 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 -1.640 -20.595 6.596 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -6.161 -19.808 9.053 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -1.664 -15.487 7.224 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -3.503 -13.918 8.034 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -2.015 -14.280 8.096 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -4.275 -15.061 8.697 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -2.716 -16.597 7.346 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -3.891 -16.418 8.117 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -2.443 -17.884 6.828 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -4.696 -17.532 8.409 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -3.232 -19.008 7.161 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -4.369 -18.819 7.941 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -2.825 -20.397 6.822 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -5.209 -19.969 8.298 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -3.773 -21.540 6.937 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -4.922 -21.302 7.719 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -3.586 -22.842 6.418 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -5.846 -22.323 8.011 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -4.535 -23.843 6.728 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -5.648 -23.599 7.520 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -1.390 -15.157 5.838 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -0.168 -14.411 5.615 0.00 0.00 0.263 C ATOM 23 O UNL d 1 0.671 -14.358 6.780 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 0.268 -13.446 7.808 0.00 0.00 0.151 C ATOM 25 C UNL d 1 0.117 -12.013 7.258 0.00 0.00 0.179 C ATOM 26 C UNL d 1 1.312 -13.508 8.925 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -0.887 -12.053 6.090 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -0.369 -13.013 5.019 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 1.370 -11.487 6.788 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 1.658 -12.033 6.033 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -1.098 -10.732 5.485 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -0.780 -10.754 4.515 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -2.107 -10.570 5.417 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 -3.688 -12.598 8.807 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -2.725 -11.904 9.157 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -5.098 -12.156 9.174 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -5.934 -12.179 8.019 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -5.334 -12.216 7.247 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 -3.969 -13.750 6.695 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -3.328 -14.116 6.057 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -1.380 -18.025 5.972 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -0.774 -18.697 6.334 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -5.786 -17.310 9.216 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -5.472 -17.163 10.139 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -2.637 -23.409 5.618 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -1.362 -23.819 6.063 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -1.7 2.376 4.635 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 -2.081 -14.340 7.505 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -4.621 -15.411 3.089 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 0.724 -18.181 5.537 0.00 0.00 0.164 C ATOM 4 C UNL d 1 0.284 -19.715 3.550 0.00 0.00 0.127 C ATOM 5 C UNL d 1 1.314 -18.869 4.305 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -0.742 -18.751 2.950 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -0.664 -17.597 5.247 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -1.300 -17.793 3.997 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -1.258 -16.705 6.170 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -2.444 -17.038 3.683 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -2.382 -15.918 5.834 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -2.980 -16.103 4.590 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -2.870 -14.811 6.698 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -4.151 -15.302 4.216 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -4.194 -14.167 6.473 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -4.776 -14.396 5.209 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -4.865 -13.294 7.360 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -5.966 -13.759 4.813 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -6.061 -12.674 6.932 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -6.607 -12.889 5.674 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 0.721 -19.005 6.731 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -0.079 -20.210 6.643 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -1.384 -20.055 7.224 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -1.446 -20.083 8.655 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -0.820 -21.374 9.217 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -2.914 -19.951 9.062 0.00 0.00 0.042 C ATOM 27 C UNL d 1 0.627 -21.471 8.697 0.00 0.00 0.253 C ATOM 28 C UNL d 1 0.608 -21.476 7.168 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -1.550 -22.544 8.807 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -1.007 -23.325 9.025 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 1.315 -22.678 9.170 0.00 0.00 0.085 N ATOM 32 H UNL d 1 2.181 -22.408 9.639 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 0.747 -23.099 9.911 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 1.037 -20.483 2.446 0.00 0.00 0.184 C ATOM 35 O UNL d 1 1.356 -19.946 1.377 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 1.370 -21.951 2.672 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 0.170 -22.714 2.778 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 0.173 -23.336 2.023 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 -0.387 -20.647 4.399 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -0.267 -21.559 4.074 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -0.718 -16.621 7.428 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -1.153 -15.892 7.907 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -2.979 -17.221 2.431 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -2.410 -16.757 1.773 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -4.621 -12.879 8.637 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -4.237 -11.566 8.987 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -1.5 3.364 9.036 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 -2.717 -20.222 5.867 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 1.370 -19.899 9.074 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -2.262 -15.141 6.544 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -0.804 -13.799 8.147 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -1.354 -13.923 6.722 0.00 0.00 0.083 C ATOM 6 C UNL d 1 0.147 -14.977 8.369 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -1.688 -16.381 7.241 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -0.505 -16.309 8.017 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -2.241 -17.655 6.976 0.00 0.00 0.090 A ATOM 10 C UNL d 1 0.122 -17.499 8.424 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -1.584 -18.849 7.350 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -0.408 -18.761 8.090 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -2.026 -20.186 6.875 0.00 0.00 0.200 C ATOM 14 C UNL d 1 0.293 -19.985 8.496 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -1.501 -21.444 7.476 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -0.319 -21.309 8.235 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -2.018 -22.746 7.286 0.00 0.00 0.083 A ATOM 18 C UNL d 1 0.354 -22.425 8.765 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -1.318 -23.844 7.835 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -0.143 -23.698 8.558 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -3.645 -14.907 6.916 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -4.489 -14.398 5.853 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -4.065 -13.112 5.374 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -4.385 -11.991 6.205 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -5.898 -11.921 6.493 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -3.893 -10.728 5.497 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -6.326 -13.258 7.131 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -5.989 -14.398 6.170 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -6.661 -11.703 5.293 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -6.552 -10.768 5.037 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -7.760 -13.300 7.438 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -7.890 -13.674 8.379 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -8.101 -12.336 7.500 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 -0.056 -12.455 8.236 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -0.542 -11.473 8.814 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 1.306 -12.327 7.567 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 1.145 -11.972 6.195 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 0.705 -12.733 5.765 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 -1.834 -13.833 9.135 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -2.352 -13.007 9.123 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -3.456 -17.714 6.343 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -4.153 -17.478 6.982 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 1.301 -17.369 9.116 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 1.761 -16.554 8.808 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -3.124 -23.236 6.656 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -3.136 -23.724 5.331 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL