MODEL 1 REMARK VINA RESULT: -5.8 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 44.589 68.404 53.537 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 40.066 69.846 55.674 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 43.001 64.048 55.770 0.00 0.00 0.164 C ATOM 4 C UNL d 1 41.063 63.606 57.366 0.00 0.00 0.127 C ATOM 5 C UNL d 1 41.846 63.117 56.142 0.00 0.00 0.083 C ATOM 6 C UNL d 1 40.351 64.898 56.961 0.00 0.00 0.088 C ATOM 7 C UNL d 1 42.590 65.523 55.862 0.00 0.00 0.014 A ATOM 8 C UNL d 1 41.310 65.903 56.334 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 43.427 66.521 55.312 0.00 0.00 0.090 A ATOM 10 C UNL d 1 40.884 67.232 56.166 0.00 0.00 0.088 A ATOM 11 C UNL d 1 42.978 67.845 55.107 0.00 0.00 0.066 A ATOM 12 C UNL d 1 41.707 68.196 55.552 0.00 0.00 0.066 A ATOM 13 C UNL d 1 43.754 68.838 54.318 0.00 0.00 0.200 C ATOM 14 C UNL d 1 41.217 69.566 55.355 0.00 0.00 0.197 C ATOM 15 C UNL d 1 43.409 70.287 54.327 0.00 0.00 0.062 A ATOM 16 C UNL d 1 42.120 70.603 54.805 0.00 0.00 0.032 A ATOM 17 C UNL d 1 44.206 71.343 53.829 0.00 0.00 0.083 A ATOM 18 C UNL d 1 41.615 71.916 54.764 0.00 0.00 0.017 A ATOM 19 C UNL d 1 43.669 72.650 53.805 0.00 0.00 0.038 A ATOM 20 C UNL d 1 42.388 72.941 54.256 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 44.230 63.786 56.496 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 44.404 62.415 56.933 0.00 0.00 0.263 C ATOM 23 O UNL d 1 44.495 62.294 58.361 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 45.746 62.671 58.949 0.00 0.00 0.151 C ATOM 25 C UNL d 1 46.917 61.887 58.324 0.00 0.00 0.179 C ATOM 26 C UNL d 1 45.649 62.423 60.455 0.00 0.00 0.042 C ATOM 27 C UNL d 1 46.895 62.126 56.802 0.00 0.00 0.253 C ATOM 28 C UNL d 1 45.549 61.663 56.244 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 46.814 60.476 58.583 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 46.779 60.353 59.551 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 47.971 61.412 56.105 0.00 0.00 0.085 N ATOM 32 H UNL d 1 48.870 61.819 56.369 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 48.010 60.456 56.473 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 40.051 62.504 57.736 0.00 0.00 0.184 C ATOM 35 O UNL d 1 39.032 62.299 57.063 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 40.303 61.667 58.982 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 41.625 61.131 58.953 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 41.635 60.393 59.595 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 41.908 63.866 58.487 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 42.731 64.307 58.205 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 44.713 66.178 54.982 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 44.729 65.883 54.053 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 39.608 67.528 56.581 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 39.651 67.901 57.493 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 45.475 71.412 53.332 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 45.814 71.192 51.980 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -5.8 2.692 3.440 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 43.226 69.406 55.737 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 39.163 68.771 52.545 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 42.248 64.375 56.205 0.00 0.00 0.164 C ATOM 4 C UNL d 1 40.300 62.971 55.349 0.00 0.00 0.127 C ATOM 5 C UNL d 1 41.817 63.062 55.550 0.00 0.00 0.083 C ATOM 6 C UNL d 1 39.918 64.022 54.305 0.00 0.00 0.088 C ATOM 7 C UNL d 1 41.492 65.574 55.619 0.00 0.00 0.014 A ATOM 8 C UNL d 1 40.465 65.400 54.658 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 41.930 66.888 55.904 0.00 0.00 0.090 A ATOM 10 C UNL d 1 39.978 66.521 53.965 0.00 0.00 0.088 A ATOM 11 C UNL d 1 41.467 68.006 55.174 0.00 0.00 0.066 A ATOM 12 C UNL d 1 40.476 67.814 54.214 0.00 0.00 0.066 A ATOM 13 C UNL d 1 42.087 69.351 55.296 0.00 0.00 0.200 C ATOM 14 C UNL d 1 39.974 68.959 53.445 0.00 0.00 0.197 C ATOM 15 C UNL d 1 41.436 70.567 54.733 0.00 0.00 0.062 A ATOM 16 C UNL d 1 40.423 70.331 53.780 0.00 0.00 0.032 A ATOM 17 C UNL d 1 41.794 71.910 54.997 0.00 0.00 0.083 A ATOM 18 C UNL d 1 39.802 71.381 53.080 0.00 0.00 0.017 A ATOM 19 C UNL d 1 41.147 72.941 54.278 0.00 0.00 0.038 A ATOM 20 C UNL d 1 40.170 72.690 53.324 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 42.191 64.360 57.655 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 42.456 63.073 58.266 0.00 0.00 0.263 C ATOM 23 O UNL d 1 41.262 62.417 58.722 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 40.695 62.912 59.941 0.00 0.00 0.151 C ATOM 25 C UNL d 1 41.725 62.888 61.088 0.00 0.00 0.179 C ATOM 26 C UNL d 1 39.472 62.055 60.270 0.00 0.00 0.042 C ATOM 27 C UNL d 1 42.954 63.705 60.645 0.00 0.00 0.253 C ATOM 28 C UNL d 1 43.525 63.093 59.365 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 42.137 61.547 61.406 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 41.578 60.934 60.894 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 44.006 63.738 61.668 0.00 0.00 0.085 N ATOM 32 H UNL d 1 43.607 64.069 62.548 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 44.287 62.773 61.867 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 39.986 61.548 54.849 0.00 0.00 0.184 C ATOM 35 O UNL d 1 40.272 61.180 53.701 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 39.276 60.581 55.787 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 40.032 60.421 56.986 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 40.713 59.746 56.793 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 39.574 63.218 56.554 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 38.640 63.420 56.359 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 42.824 67.064 56.928 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 42.633 67.913 57.367 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 39.030 66.284 52.999 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 39.212 66.871 52.228 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 42.679 72.498 55.852 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 43.968 72.941 55.485 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -5.7 2.213 5.101 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 41.073 67.597 57.100 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 44.386 68.616 53.217 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 44.149 63.472 57.182 0.00 0.00 0.164 C ATOM 4 C UNL d 1 45.956 62.711 55.554 0.00 0.00 0.127 C ATOM 5 C UNL d 1 45.553 62.887 57.022 0.00 0.00 0.083 C ATOM 6 C UNL d 1 46.094 64.111 54.952 0.00 0.00 0.088 C ATOM 7 C UNL d 1 43.896 64.614 56.189 0.00 0.00 0.014 A ATOM 8 C UNL d 1 44.857 64.964 55.208 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 42.766 65.449 56.351 0.00 0.00 0.090 A ATOM 10 C UNL d 1 44.700 66.164 54.493 0.00 0.00 0.088 A ATOM 11 C UNL d 1 42.636 66.674 55.659 0.00 0.00 0.066 A ATOM 12 C UNL d 1 43.603 67.017 54.718 0.00 0.00 0.066 A ATOM 13 C UNL d 1 41.583 67.670 55.991 0.00 0.00 0.200 C ATOM 14 C UNL d 1 43.489 68.282 53.983 0.00 0.00 0.197 C ATOM 15 C UNL d 1 41.288 68.825 55.098 0.00 0.00 0.062 A ATOM 16 C UNL d 1 42.283 69.127 54.145 0.00 0.00 0.032 A ATOM 17 C UNL d 1 40.166 69.682 55.176 0.00 0.00 0.083 A ATOM 18 C UNL d 1 42.195 70.258 53.313 0.00 0.00 0.017 A ATOM 19 C UNL d 1 40.108 70.807 54.323 0.00 0.00 0.038 A ATOM 20 C UNL d 1 41.107 71.106 53.407 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 43.087 62.484 57.146 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 43.022 61.611 58.300 0.00 0.00 0.263 C ATOM 23 O UNL d 1 41.677 61.247 58.648 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 40.906 62.247 59.323 0.00 0.00 0.151 C ATOM 25 C UNL d 1 41.617 62.734 60.602 0.00 0.00 0.179 C ATOM 26 C UNL d 1 39.535 61.646 59.641 0.00 0.00 0.042 C ATOM 27 C UNL d 1 43.015 63.247 60.206 0.00 0.00 0.253 C ATOM 28 C UNL d 1 43.788 62.115 59.529 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 41.756 61.679 61.570 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 42.673 61.699 61.903 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 43.784 63.729 61.359 0.00 0.00 0.085 N ATOM 32 H UNL d 1 43.923 64.736 61.272 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 43.202 63.626 62.196 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 47.302 61.961 55.533 0.00 0.00 0.184 C ATOM 35 O UNL d 1 47.581 61.093 56.371 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 48.327 62.323 54.466 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 49.399 63.062 55.049 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 50.198 62.505 54.955 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 44.991 61.970 54.806 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 44.592 62.525 54.110 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 41.773 65.036 57.202 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 41.394 64.205 56.860 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 45.696 66.485 53.603 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 46.320 67.112 54.039 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 39.030 69.679 55.931 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 37.743 69.981 55.436 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -5.4 2.125 2.726 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 43.348 68.784 56.132 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 39.012 67.830 53.413 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 42.248 63.945 57.496 0.00 0.00 0.164 C ATOM 4 C UNL d 1 40.190 62.513 57.037 0.00 0.00 0.127 C ATOM 5 C UNL d 1 41.721 62.565 57.101 0.00 0.00 0.083 C ATOM 6 C UNL d 1 39.756 63.398 55.867 0.00 0.00 0.088 C ATOM 7 C UNL d 1 41.485 65.067 56.781 0.00 0.00 0.014 A ATOM 8 C UNL d 1 40.376 64.788 55.945 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 41.988 66.389 56.811 0.00 0.00 0.090 A ATOM 10 C UNL d 1 39.869 65.804 55.117 0.00 0.00 0.088 A ATOM 11 C UNL d 1 41.502 67.394 55.945 0.00 0.00 0.066 A ATOM 12 C UNL d 1 40.429 67.096 55.110 0.00 0.00 0.066 A ATOM 13 C UNL d 1 42.174 68.711 55.796 0.00 0.00 0.200 C ATOM 14 C UNL d 1 39.902 68.123 54.204 0.00 0.00 0.197 C ATOM 15 C UNL d 1 41.519 69.850 55.093 0.00 0.00 0.062 A ATOM 16 C UNL d 1 40.423 69.509 54.273 0.00 0.00 0.032 A ATOM 17 C UNL d 1 41.942 71.199 55.103 0.00 0.00 0.083 A ATOM 18 C UNL d 1 39.779 70.460 53.460 0.00 0.00 0.017 A ATOM 19 C UNL d 1 41.271 72.130 54.277 0.00 0.00 0.038 A ATOM 20 C UNL d 1 40.210 71.774 53.456 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 42.312 64.167 58.929 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 43.649 64.327 59.466 0.00 0.00 0.263 C ATOM 23 O UNL d 1 44.645 64.475 58.442 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 45.032 63.278 57.757 0.00 0.00 0.151 C ATOM 25 C UNL d 1 45.516 62.199 58.746 0.00 0.00 0.179 C ATOM 26 C UNL d 1 46.125 63.646 56.753 0.00 0.00 0.042 C ATOM 27 C UNL d 1 44.390 61.946 59.768 0.00 0.00 0.253 C ATOM 28 C UNL d 1 44.063 63.257 60.483 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 46.705 62.609 59.444 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 46.440 62.910 60.333 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 44.755 60.935 60.767 0.00 0.00 0.085 N ATOM 32 H UNL d 1 44.094 60.980 61.545 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 44.597 60.010 60.356 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 39.789 61.044 56.803 0.00 0.00 0.184 C ATOM 35 O UNL d 1 40.068 60.448 55.754 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 38.999 60.319 57.885 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 39.762 60.257 59.088 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 39.440 60.986 59.655 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 39.577 62.985 58.237 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 38.691 63.350 58.052 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 42.971 66.686 57.720 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 42.807 66.177 58.535 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 38.837 65.458 54.279 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 38.754 66.147 53.578 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 42.914 71.876 55.779 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 43.807 72.793 55.184 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -5.0 1.562 2.045 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 43.530 68.391 54.884 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 38.366 68.856 55.348 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 42.162 63.722 56.562 0.00 0.00 0.164 C ATOM 4 C UNL d 1 39.927 62.853 57.428 0.00 0.00 0.127 C ATOM 5 C UNL d 1 41.151 62.574 56.549 0.00 0.00 0.083 C ATOM 6 C UNL d 1 39.155 64.002 56.776 0.00 0.00 0.088 C ATOM 7 C UNL d 1 41.467 65.087 56.476 0.00 0.00 0.014 A ATOM 8 C UNL d 1 40.054 65.197 56.482 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 42.230 66.248 56.213 0.00 0.00 0.090 A ATOM 10 C UNL d 1 39.461 66.427 56.148 0.00 0.00 0.088 A ATOM 11 C UNL d 1 41.628 67.470 55.837 0.00 0.00 0.066 A ATOM 12 C UNL d 1 40.238 67.554 55.822 0.00 0.00 0.066 A ATOM 13 C UNL d 1 42.415 68.624 55.329 0.00 0.00 0.200 C ATOM 14 C UNL d 1 39.588 68.812 55.439 0.00 0.00 0.197 C ATOM 15 C UNL d 1 41.814 69.980 55.187 0.00 0.00 0.062 A ATOM 16 C UNL d 1 40.405 70.025 55.198 0.00 0.00 0.032 A ATOM 17 C UNL d 1 42.512 71.188 54.958 0.00 0.00 0.083 A ATOM 18 C UNL d 1 39.698 71.218 54.958 0.00 0.00 0.017 A ATOM 19 C UNL d 1 41.771 72.369 54.724 0.00 0.00 0.038 A ATOM 20 C UNL d 1 40.383 72.393 54.713 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 43.104 63.668 57.664 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 44.490 63.492 57.278 0.00 0.00 0.263 C ATOM 23 O UNL d 1 44.749 62.198 56.710 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 44.838 61.108 57.635 0.00 0.00 0.151 C ATOM 25 C UNL d 1 45.900 61.379 58.719 0.00 0.00 0.179 C ATOM 26 C UNL d 1 45.162 59.843 56.838 0.00 0.00 0.042 C ATOM 27 C UNL d 1 45.544 62.706 59.417 0.00 0.00 0.253 C ATOM 28 C UNL d 1 45.509 63.823 58.375 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 47.221 61.477 58.159 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 47.142 61.899 57.282 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 46.505 63.063 60.468 0.00 0.00 0.085 N ATOM 32 H UNL d 1 46.193 62.667 61.355 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 47.386 62.579 60.271 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 39.083 61.564 57.465 0.00 0.00 0.184 C ATOM 35 O UNL d 1 38.429 61.182 56.484 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 39.031 60.759 58.755 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 40.332 60.273 59.081 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 40.322 59.313 58.890 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 40.283 63.222 58.760 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 39.686 62.801 59.407 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 43.593 66.169 56.342 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 43.874 65.260 56.130 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 38.088 66.457 56.106 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 37.785 65.951 55.315 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 43.835 71.517 54.914 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 44.569 71.708 53.723 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -4.9 2.403 5.231 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 40.641 68.149 56.506 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 44.452 69.619 53.278 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 43.673 63.992 56.434 0.00 0.00 0.164 C ATOM 4 C UNL d 1 45.684 63.422 54.975 0.00 0.00 0.127 C ATOM 5 C UNL d 1 45.085 63.405 56.385 0.00 0.00 0.083 C ATOM 6 C UNL d 1 45.903 64.888 54.594 0.00 0.00 0.088 C ATOM 7 C UNL d 1 43.558 65.261 55.582 0.00 0.00 0.014 A ATOM 8 C UNL d 1 44.644 65.723 54.796 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 42.418 66.089 55.703 0.00 0.00 0.090 A ATOM 10 C UNL d 1 44.587 67.011 54.237 0.00 0.00 0.088 A ATOM 11 C UNL d 1 42.384 67.399 55.175 0.00 0.00 0.066 A ATOM 12 C UNL d 1 43.470 67.847 54.428 0.00 0.00 0.066 A ATOM 13 C UNL d 1 41.297 68.361 55.496 0.00 0.00 0.200 C ATOM 14 C UNL d 1 43.459 69.202 53.864 0.00 0.00 0.197 C ATOM 15 C UNL d 1 41.127 69.632 54.737 0.00 0.00 0.062 A ATOM 16 C UNL d 1 42.242 70.041 53.977 0.00 0.00 0.032 A ATOM 17 C UNL d 1 40.006 70.492 54.781 0.00 0.00 0.083 A ATOM 18 C UNL d 1 42.269 71.276 53.303 0.00 0.00 0.017 A ATOM 19 C UNL d 1 40.065 71.724 54.090 0.00 0.00 0.038 A ATOM 20 C UNL d 1 41.180 72.124 53.366 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 42.625 63.038 56.121 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 42.587 61.866 56.973 0.00 0.00 0.263 C ATOM 23 O UNL d 1 41.702 60.848 56.480 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 40.302 61.076 56.681 0.00 0.00 0.151 C ATOM 25 C UNL d 1 39.982 61.311 58.171 0.00 0.00 0.179 C ATOM 26 C UNL d 1 39.547 59.865 56.132 0.00 0.00 0.042 C ATOM 27 C UNL d 1 40.840 62.493 58.664 0.00 0.00 0.253 C ATOM 28 C UNL d 1 42.317 62.158 58.454 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 40.271 60.150 58.969 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 40.087 59.361 58.425 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 40.617 62.796 60.083 0.00 0.00 0.085 N ATOM 32 H UNL d 1 41.091 63.669 60.317 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 39.622 63.007 60.211 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 47.019 62.656 55.032 0.00 0.00 0.184 C ATOM 35 O UNL d 1 47.132 61.582 55.640 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 48.239 63.255 54.345 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 49.136 63.786 55.318 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 49.309 64.712 55.055 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 44.828 62.808 54.010 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 45.349 62.309 53.354 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 41.318 65.584 56.349 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 41.489 65.593 57.309 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 45.695 67.430 53.542 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 45.523 68.335 53.189 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 38.778 70.410 55.369 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 37.739 69.562 54.929 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -4.9 2.351 4.851 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 40.476 68.647 56.109 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 44.218 69.472 52.584 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 43.523 64.554 56.775 0.00 0.00 0.164 C ATOM 4 C UNL d 1 45.507 63.716 55.412 0.00 0.00 0.127 C ATOM 5 C UNL d 1 44.936 63.969 56.811 0.00 0.00 0.083 C ATOM 6 C UNL d 1 45.713 65.081 54.753 0.00 0.00 0.088 C ATOM 7 C UNL d 1 43.387 65.637 55.697 0.00 0.00 0.014 A ATOM 8 C UNL d 1 44.455 65.939 54.817 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 42.246 66.472 55.681 0.00 0.00 0.090 A ATOM 10 C UNL d 1 44.382 67.096 54.022 0.00 0.00 0.088 A ATOM 11 C UNL d 1 42.196 67.656 54.912 0.00 0.00 0.066 A ATOM 12 C UNL d 1 43.265 67.953 54.071 0.00 0.00 0.066 A ATOM 13 C UNL d 1 41.112 68.662 55.064 0.00 0.00 0.200 C ATOM 14 C UNL d 1 43.238 69.175 53.259 0.00 0.00 0.197 C ATOM 15 C UNL d 1 40.922 69.764 54.079 0.00 0.00 0.062 A ATOM 16 C UNL d 1 42.021 70.019 53.233 0.00 0.00 0.032 A ATOM 17 C UNL d 1 39.798 70.616 53.979 0.00 0.00 0.083 A ATOM 18 C UNL d 1 42.029 71.102 52.334 0.00 0.00 0.017 A ATOM 19 C UNL d 1 39.839 71.693 53.064 0.00 0.00 0.038 A ATOM 20 C UNL d 1 40.938 71.947 52.255 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 42.473 63.558 56.671 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 41.580 63.486 57.810 0.00 0.00 0.263 C ATOM 23 O UNL d 1 42.201 63.916 59.032 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 43.102 62.986 59.643 0.00 0.00 0.151 C ATOM 25 C UNL d 1 42.417 61.630 59.904 0.00 0.00 0.179 C ATOM 26 C UNL d 1 43.611 63.613 60.943 0.00 0.00 0.042 C ATOM 27 C UNL d 1 41.865 61.108 58.563 0.00 0.00 0.253 C ATOM 28 C UNL d 1 40.883 62.133 57.995 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 41.337 61.750 60.846 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 41.546 61.184 61.613 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 41.180 59.817 58.702 0.00 0.00 0.085 N ATOM 32 H UNL d 1 40.427 59.762 58.014 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 41.832 59.078 58.422 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 46.847 62.975 55.588 0.00 0.00 0.184 C ATOM 35 O UNL d 1 47.024 62.150 56.495 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 47.991 63.292 54.635 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 49.066 63.901 55.348 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 49.584 63.170 55.741 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 44.636 62.928 54.600 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 44.090 62.336 55.152 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 41.161 66.100 56.433 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 40.797 66.893 56.868 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 45.474 67.375 53.237 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 45.165 67.806 52.406 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 38.583 70.648 54.597 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 37.600 69.642 54.473 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -4.7 1.627 2.051 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 45.056 66.433 53.793 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 40.301 68.326 54.746 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 43.119 62.934 57.031 0.00 0.00 0.164 C ATOM 4 C UNL d 1 40.974 62.947 58.408 0.00 0.00 0.127 C ATOM 5 C UNL d 1 41.911 62.128 57.514 0.00 0.00 0.083 C ATOM 6 C UNL d 1 40.341 64.029 57.530 0.00 0.00 0.088 C ATOM 7 C UNL d 1 42.718 64.352 56.605 0.00 0.00 0.014 A ATOM 8 C UNL d 1 41.390 64.820 56.758 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 43.636 65.156 55.890 0.00 0.00 0.090 A ATOM 10 C UNL d 1 41.009 66.018 56.130 0.00 0.00 0.088 A ATOM 11 C UNL d 1 43.236 66.337 55.226 0.00 0.00 0.066 A ATOM 12 C UNL d 1 41.921 66.770 55.364 0.00 0.00 0.066 A ATOM 13 C UNL d 1 44.126 67.061 54.280 0.00 0.00 0.200 C ATOM 14 C UNL d 1 41.480 67.996 54.688 0.00 0.00 0.197 C ATOM 15 C UNL d 1 43.803 68.431 53.793 0.00 0.00 0.062 A ATOM 16 C UNL d 1 42.465 68.840 53.970 0.00 0.00 0.032 A ATOM 17 C UNL d 1 44.675 69.305 53.104 0.00 0.00 0.083 A ATOM 18 C UNL d 1 41.987 70.059 53.457 0.00 0.00 0.017 A ATOM 19 C UNL d 1 44.162 70.524 52.603 0.00 0.00 0.038 A ATOM 20 C UNL d 1 42.836 70.901 52.764 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 44.232 62.946 57.961 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 45.011 61.725 58.002 0.00 0.00 0.263 C ATOM 23 O UNL d 1 44.470 60.751 58.909 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 44.707 60.984 60.302 0.00 0.00 0.151 C ATOM 25 C UNL d 1 46.213 61.131 60.598 0.00 0.00 0.179 C ATOM 26 C UNL d 1 44.096 59.818 61.082 0.00 0.00 0.042 C ATOM 27 C UNL d 1 46.764 62.269 59.716 0.00 0.00 0.253 C ATOM 28 C UNL d 1 46.511 61.929 58.247 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 46.934 59.919 60.312 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 47.769 60.166 59.872 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 48.202 62.487 59.915 0.00 0.00 0.085 N ATOM 32 H UNL d 1 48.500 63.286 59.354 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 48.348 62.790 60.883 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 39.906 61.983 58.962 0.00 0.00 0.184 C ATOM 35 O UNL d 1 39.987 60.758 58.804 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 38.706 62.563 59.697 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 38.928 62.521 61.105 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 38.057 62.668 61.525 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 41.659 63.567 59.497 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 41.367 63.192 60.348 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 44.951 64.767 55.860 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 45.017 63.864 56.221 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 39.692 66.389 56.257 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 39.655 67.324 56.568 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 46.000 69.256 52.787 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 46.674 70.234 52.024 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -4.7 1.856 2.322 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 43.996 67.684 53.043 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 39.241 68.392 55.042 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 43.671 63.855 56.466 0.00 0.00 0.164 C ATOM 4 C UNL d 1 41.926 63.368 58.259 0.00 0.00 0.127 C ATOM 5 C UNL d 1 42.819 62.789 57.156 0.00 0.00 0.083 C ATOM 6 C UNL d 1 40.884 64.257 57.577 0.00 0.00 0.088 C ATOM 7 C UNL d 1 42.866 65.131 56.192 0.00 0.00 0.014 A ATOM 8 C UNL d 1 41.528 65.269 56.637 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 43.395 66.125 55.336 0.00 0.00 0.090 A ATOM 10 C UNL d 1 40.750 66.335 56.152 0.00 0.00 0.088 A ATOM 11 C UNL d 1 42.596 67.170 54.818 0.00 0.00 0.066 A ATOM 12 C UNL d 1 41.275 67.276 55.245 0.00 0.00 0.066 A ATOM 13 C UNL d 1 43.069 68.076 53.739 0.00 0.00 0.200 C ATOM 14 C UNL d 1 40.425 68.353 54.726 0.00 0.00 0.197 C ATOM 15 C UNL d 1 42.335 69.323 53.387 0.00 0.00 0.062 A ATOM 16 C UNL d 1 41.007 69.401 53.855 0.00 0.00 0.032 A ATOM 17 C UNL d 1 42.809 70.374 52.568 0.00 0.00 0.083 A ATOM 18 C UNL d 1 40.157 70.465 53.503 0.00 0.00 0.017 A ATOM 19 C UNL d 1 41.929 71.430 52.236 0.00 0.00 0.038 A ATOM 20 C UNL d 1 40.617 71.479 52.684 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 44.921 64.144 57.145 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 45.939 63.121 57.016 0.00 0.00 0.263 C ATOM 23 O UNL d 1 47.211 63.650 56.608 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 47.338 63.992 55.223 0.00 0.00 0.151 C ATOM 25 C UNL d 1 47.004 62.791 54.316 0.00 0.00 0.179 C ATOM 26 C UNL d 1 48.768 64.485 54.993 0.00 0.00 0.042 C ATOM 27 C UNL d 1 45.584 62.307 54.667 0.00 0.00 0.253 C ATOM 28 C UNL d 1 45.539 61.923 56.146 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 47.933 61.708 54.502 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 47.559 60.918 54.067 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 45.169 61.152 53.861 0.00 0.00 0.085 N ATOM 32 H UNL d 1 45.749 60.348 54.105 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 44.226 60.881 54.156 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 41.259 62.182 58.982 0.00 0.00 0.184 C ATOM 35 O UNL d 1 40.946 61.143 58.384 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 40.950 62.308 60.468 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 42.127 62.059 61.234 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 42.526 62.933 61.417 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 42.660 64.145 59.206 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 42.132 64.297 60.012 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 44.727 66.062 55.017 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 44.885 66.607 54.224 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 39.441 66.380 56.565 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 39.102 67.297 56.441 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 44.011 70.641 51.980 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 45.141 71.135 52.667 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL