MODEL 1 REMARK VINA RESULT: -2.9 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_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 112.309 86.530 53.015 0.00 0.00 0.017 A ATOM 2 C UNL d 1 112.388 87.846 50.396 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 111.640 88.428 51.458 0.00 0.00 0.025 A ATOM 4 C UNL d 1 112.436 88.466 49.088 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 113.096 86.020 51.967 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 111.558 87.696 52.698 0.00 0.00 0.089 A ATOM 7 C UNL d 1 113.077 86.649 50.701 0.00 0.00 0.020 A ATOM 8 C UNL d 1 111.005 89.685 51.219 0.00 0.00 0.051 A ATOM 9 C UNL d 1 111.739 89.671 48.905 0.00 0.00 0.107 A ATOM 10 C UNL d 1 111.053 90.280 49.953 0.00 0.00 0.113 A ATOM 11 C UNL d 1 113.950 84.773 52.022 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 112.257 85.890 54.378 0.00 0.00 0.017 A ATOM 13 C UNL d 1 113.006 86.362 55.471 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 112.895 85.733 56.730 0.00 0.00 0.020 A ATOM 15 C UNL d 1 113.919 87.564 55.466 0.00 0.00 0.049 C ATOM 16 C UNL d 1 112.138 84.571 56.993 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 111.422 84.026 55.889 0.00 0.00 0.025 A ATOM 18 C UNL d 1 112.084 83.955 58.301 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 111.440 84.760 54.648 0.00 0.00 0.089 A ATOM 20 C UNL d 1 110.716 82.800 56.097 0.00 0.00 0.051 A ATOM 21 C UNL d 1 110.661 82.213 57.358 0.00 0.00 0.113 A ATOM 22 C UNL d 1 111.315 82.789 58.444 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 110.537 84.340 53.689 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 110.397 85.040 53.029 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 110.127 82.045 54.960 0.00 0.00 0.273 C ATOM 26 O UNL d 1 110.453 80.906 54.647 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 110.014 81.023 57.575 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 110.715 80.388 57.825 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 111.157 82.084 59.612 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 111.391 82.628 60.376 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 112.870 84.533 59.487 0.00 0.00 0.014 C ATOM 32 C UNL d 1 114.333 84.077 59.540 0.00 0.00 0.015 C ATOM 33 C UNL d 1 112.696 86.050 59.610 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 110.628 88.163 53.610 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 111.016 88.865 54.159 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 110.395 90.470 52.317 0.00 0.00 0.273 C ATOM 37 O UNL d 1 109.380 91.147 52.204 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 113.253 87.850 47.944 0.00 0.00 0.014 C ATOM 39 C UNL d 1 112.715 86.498 47.459 0.00 0.00 0.015 C ATOM 40 C UNL d 1 113.504 88.850 46.811 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 110.486 91.503 49.706 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 110.023 91.402 48.851 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 111.693 90.392 47.735 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 111.160 91.190 47.843 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -2.6 2.144 9.107 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 111.547 84.633 54.506 0.00 0.00 0.017 A ATOM 2 C UNL d 1 110.942 82.714 56.639 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 110.481 82.469 55.316 0.00 0.00 0.025 A ATOM 4 C UNL d 1 110.649 81.792 57.716 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 112.049 84.809 55.809 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 110.726 83.487 54.323 0.00 0.00 0.089 A ATOM 7 C UNL d 1 111.701 83.893 56.828 0.00 0.00 0.020 A ATOM 8 C UNL d 1 109.790 81.245 55.063 0.00 0.00 0.051 A ATOM 9 C UNL d 1 109.913 80.635 57.410 0.00 0.00 0.107 A ATOM 10 C UNL d 1 109.508 80.357 56.108 0.00 0.00 0.113 A ATOM 11 C UNL d 1 112.905 85.963 56.283 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 111.851 85.589 53.382 0.00 0.00 0.017 A ATOM 13 C UNL d 1 111.834 86.986 53.544 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 112.153 87.828 52.456 0.00 0.00 0.020 A ATOM 15 C UNL d 1 111.556 87.726 54.830 0.00 0.00 0.049 C ATOM 16 C UNL d 1 112.415 87.391 51.140 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 112.371 85.984 50.926 0.00 0.00 0.025 A ATOM 18 C UNL d 1 112.710 88.305 50.058 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 112.180 85.135 52.077 0.00 0.00 0.089 A ATOM 20 C UNL d 1 112.545 85.510 49.588 0.00 0.00 0.051 A ATOM 21 C UNL d 1 112.834 86.392 48.551 0.00 0.00 0.113 A ATOM 22 C UNL d 1 112.936 87.762 48.784 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 112.397 83.785 51.870 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 111.932 83.262 52.545 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 112.299 84.088 49.233 0.00 0.00 0.273 C ATOM 26 O UNL d 1 111.185 83.590 49.118 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 112.976 85.965 47.255 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 113.831 85.492 47.230 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 113.228 88.486 47.654 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 114.173 88.687 47.611 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 112.740 89.824 50.285 0.00 0.00 0.014 C ATOM 32 C UNL d 1 111.349 90.461 50.389 0.00 0.00 0.015 C ATOM 33 C UNL d 1 113.682 90.219 51.427 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 110.052 83.330 53.124 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 110.303 84.031 52.500 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 109.469 80.801 53.687 0.00 0.00 0.273 C ATOM 37 O UNL d 1 110.287 80.345 52.897 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 111.157 82.045 59.143 0.00 0.00 0.014 C ATOM 39 C UNL d 1 112.608 81.607 59.368 0.00 0.00 0.015 C ATOM 40 C UNL d 1 110.869 83.475 59.612 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 108.881 79.157 55.888 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 109.519 78.627 55.371 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 109.562 79.656 58.309 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 108.673 79.325 58.128 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -2.5 2.157 3.492 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 111.857 85.574 53.396 0.00 0.00 0.017 A ATOM 2 C UNL d 1 112.441 87.377 51.160 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 112.388 85.972 50.940 0.00 0.00 0.025 A ATOM 4 C UNL d 1 112.739 88.292 50.078 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 111.845 86.971 53.564 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 112.188 85.123 52.089 0.00 0.00 0.089 A ATOM 7 C UNL d 1 112.178 87.814 52.479 0.00 0.00 0.020 A ATOM 8 C UNL d 1 112.557 85.497 49.604 0.00 0.00 0.051 A ATOM 9 C UNL d 1 112.953 87.753 48.799 0.00 0.00 0.107 A ATOM 10 C UNL d 1 112.846 86.385 48.561 0.00 0.00 0.113 A ATOM 11 C UNL d 1 111.571 87.709 54.856 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 111.545 84.619 54.518 0.00 0.00 0.017 A ATOM 13 C UNL d 1 112.027 84.796 55.828 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 111.678 83.877 56.841 0.00 0.00 0.020 A ATOM 15 C UNL d 1 112.871 85.950 56.311 0.00 0.00 0.049 C ATOM 16 C UNL d 1 110.931 82.696 56.645 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 110.486 82.450 55.314 0.00 0.00 0.025 A ATOM 18 C UNL d 1 110.627 81.777 57.720 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 110.735 83.467 54.323 0.00 0.00 0.089 A ATOM 20 C UNL d 1 109.802 81.220 55.061 0.00 0.00 0.051 A ATOM 21 C UNL d 1 109.507 80.341 56.098 0.00 0.00 0.113 A ATOM 22 C UNL d 1 109.893 80.623 57.407 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 110.073 83.309 53.120 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 109.122 83.185 53.273 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 109.497 80.776 53.675 0.00 0.00 0.273 C ATOM 26 O UNL d 1 109.745 79.658 53.240 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 108.878 79.142 55.875 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 109.153 78.563 56.613 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 109.521 79.653 58.305 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 109.386 78.806 57.859 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 111.121 82.035 59.151 0.00 0.00 0.014 C ATOM 32 C UNL d 1 112.564 81.577 59.399 0.00 0.00 0.015 C ATOM 33 C UNL d 1 110.846 83.471 59.607 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 112.391 83.771 51.877 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 113.137 83.631 51.270 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 112.300 84.083 49.243 0.00 0.00 0.273 C ATOM 37 O UNL d 1 111.185 83.594 49.109 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 112.783 89.810 50.306 0.00 0.00 0.014 C ATOM 39 C UNL d 1 111.398 90.462 50.393 0.00 0.00 0.015 C ATOM 40 C UNL d 1 113.712 90.192 51.463 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 112.975 85.961 47.264 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 112.405 86.560 46.742 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 113.234 88.480 47.666 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 114.122 88.857 47.711 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -2.1 0.060 9.376 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 112.288 85.905 54.390 0.00 0.00 0.017 A ATOM 2 C UNL d 1 112.168 84.575 57.001 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 111.432 84.046 55.904 0.00 0.00 0.025 A ATOM 4 C UNL d 1 112.119 83.949 58.305 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 113.059 86.359 55.476 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 111.452 84.788 54.666 0.00 0.00 0.089 A ATOM 7 C UNL d 1 112.943 85.728 56.736 0.00 0.00 0.020 A ATOM 8 C UNL d 1 110.709 82.831 56.105 0.00 0.00 0.051 A ATOM 9 C UNL d 1 111.340 82.789 58.450 0.00 0.00 0.107 A ATOM 10 C UNL d 1 110.664 82.230 57.368 0.00 0.00 0.113 A ATOM 11 C UNL d 1 113.991 87.551 55.467 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 112.338 86.552 53.031 0.00 0.00 0.017 A ATOM 13 C UNL d 1 113.121 86.051 51.976 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 113.105 86.690 50.717 0.00 0.00 0.020 A ATOM 15 C UNL d 1 113.978 84.809 52.021 0.00 0.00 0.049 C ATOM 16 C UNL d 1 112.417 87.887 50.422 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 111.669 88.459 51.490 0.00 0.00 0.025 A ATOM 18 C UNL d 1 112.460 88.510 49.118 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 111.588 87.719 52.726 0.00 0.00 0.089 A ATOM 20 C UNL d 1 111.031 89.717 51.253 0.00 0.00 0.051 A ATOM 21 C UNL d 1 111.070 90.311 49.996 0.00 0.00 0.113 A ATOM 22 C UNL d 1 111.753 89.710 48.941 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 110.656 88.176 53.639 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 111.097 88.660 54.357 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 110.417 90.493 52.363 0.00 0.00 0.273 C ATOM 26 O UNL d 1 109.495 91.287 52.220 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 110.490 91.530 49.753 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 109.966 91.411 48.936 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 111.689 90.427 47.772 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 112.563 90.494 47.363 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 113.280 87.902 47.971 0.00 0.00 0.014 C ATOM 32 C UNL d 1 112.757 86.543 47.489 0.00 0.00 0.015 C ATOM 33 C UNL d 1 113.519 88.904 46.837 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 110.536 84.384 53.710 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 110.670 83.447 53.488 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 110.101 82.091 54.976 0.00 0.00 0.273 C ATOM 37 O UNL d 1 110.378 80.936 54.675 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 112.921 84.507 59.489 0.00 0.00 0.014 C ATOM 39 C UNL d 1 114.373 84.018 59.536 0.00 0.00 0.015 C ATOM 40 C UNL d 1 112.784 86.028 59.612 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 110.010 81.044 57.582 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 109.157 81.292 57.988 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 111.196 82.068 59.612 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 110.938 81.157 59.422 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -1.6 2.686 8.785 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 111.339 83.619 52.914 0.00 0.00 0.017 A ATOM 2 C UNL d 1 110.448 81.012 53.915 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 110.364 82.158 54.755 0.00 0.00 0.025 A ATOM 4 C UNL d 1 110.028 79.708 54.386 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 111.340 82.481 52.086 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 110.899 83.398 54.248 0.00 0.00 0.089 A ATOM 7 C UNL d 1 110.951 81.228 52.611 0.00 0.00 0.020 A ATOM 8 C UNL d 1 109.776 82.000 56.047 0.00 0.00 0.051 A ATOM 9 C UNL d 1 109.514 79.613 55.689 0.00 0.00 0.107 A ATOM 10 C UNL d 1 109.372 80.738 56.498 0.00 0.00 0.113 A ATOM 11 C UNL d 1 111.802 82.430 50.647 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 111.773 84.977 52.428 0.00 0.00 0.017 A ATOM 13 C UNL d 1 111.315 85.539 51.222 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 111.742 86.828 50.834 0.00 0.00 0.020 A ATOM 15 C UNL d 1 110.324 84.910 50.273 0.00 0.00 0.049 C ATOM 16 C UNL d 1 112.691 87.611 51.524 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 113.227 87.042 52.715 0.00 0.00 0.025 A ATOM 18 C UNL d 1 113.109 88.917 51.064 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 112.679 85.786 53.166 0.00 0.00 0.089 A ATOM 20 C UNL d 1 114.256 87.768 53.392 0.00 0.00 0.051 A ATOM 21 C UNL d 1 114.652 89.027 52.949 0.00 0.00 0.113 A ATOM 22 C UNL d 1 114.075 89.600 51.818 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 113.039 85.397 54.443 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 112.358 84.816 54.822 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 115.025 87.159 54.509 0.00 0.00 0.273 C ATOM 26 O UNL d 1 115.086 87.628 55.639 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 115.656 89.729 53.565 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 116.473 89.490 53.084 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 114.578 90.843 51.522 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 115.182 91.142 52.215 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 112.543 89.523 49.771 0.00 0.00 0.014 C ATOM 32 C UNL d 1 112.683 88.610 48.547 0.00 0.00 0.015 C ATOM 33 C UNL d 1 111.128 90.078 49.964 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 111.027 84.419 55.174 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 110.173 84.859 55.313 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 109.445 83.166 56.899 0.00 0.00 0.273 C ATOM 37 O UNL d 1 109.936 83.381 58.000 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 110.103 78.471 53.480 0.00 0.00 0.014 C ATOM 39 C UNL d 1 108.919 78.341 52.515 0.00 0.00 0.015 C ATOM 40 C UNL d 1 111.467 78.340 52.795 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 108.770 80.564 57.717 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 108.042 81.215 57.737 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 109.061 78.458 56.282 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 109.464 78.337 57.151 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -1.6 3.953 7.264 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 111.804 85.695 56.006 0.00 0.00 0.017 A ATOM 2 C UNL d 1 112.427 87.933 57.795 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 113.437 87.408 56.941 0.00 0.00 0.025 A ATOM 4 C UNL d 1 112.708 89.029 58.699 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 110.811 86.285 56.810 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 113.106 86.249 56.148 0.00 0.00 0.089 A ATOM 7 C UNL d 1 111.152 87.330 57.698 0.00 0.00 0.020 A ATOM 8 C UNL d 1 114.714 88.048 56.942 0.00 0.00 0.051 A ATOM 9 C UNL d 1 114.002 89.574 58.691 0.00 0.00 0.107 A ATOM 10 C UNL d 1 114.981 89.106 57.818 0.00 0.00 0.113 A ATOM 11 C UNL d 1 109.361 85.858 56.887 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 111.516 84.556 55.064 0.00 0.00 0.017 A ATOM 13 C UNL d 1 111.753 84.634 53.679 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 111.484 83.521 52.852 0.00 0.00 0.020 A ATOM 15 C UNL d 1 112.346 85.813 52.947 0.00 0.00 0.049 C ATOM 16 C UNL d 1 110.895 82.313 53.281 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 110.578 82.228 54.667 0.00 0.00 0.025 A ATOM 18 C UNL d 1 110.620 81.216 52.380 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 110.984 83.320 55.518 0.00 0.00 0.089 A ATOM 20 C UNL d 1 109.899 81.054 55.121 0.00 0.00 0.051 A ATOM 21 C UNL d 1 109.641 79.998 54.252 0.00 0.00 0.113 A ATOM 22 C UNL d 1 110.012 80.068 52.912 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 110.889 83.089 56.878 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 110.222 83.674 57.273 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 109.335 80.970 56.494 0.00 0.00 0.273 C ATOM 26 O UNL d 1 109.774 80.240 57.375 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 108.966 78.875 54.658 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 109.567 78.423 55.283 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 109.685 78.941 52.197 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 110.055 78.982 51.305 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 110.946 81.314 50.882 0.00 0.00 0.014 C ATOM 32 C UNL d 1 110.147 82.396 50.145 0.00 0.00 0.015 C ATOM 33 C UNL d 1 112.454 81.382 50.623 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 114.173 85.622 55.528 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 115.001 86.091 55.723 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 115.751 87.718 55.936 0.00 0.00 0.273 C ATOM 37 O UNL d 1 115.919 88.329 54.888 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 111.618 89.609 59.612 0.00 0.00 0.014 C ATOM 39 C UNL d 1 111.349 91.100 59.382 0.00 0.00 0.015 C ATOM 40 C UNL d 1 110.349 88.751 59.611 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 116.184 89.764 57.813 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 116.778 89.213 58.360 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 114.429 90.621 59.474 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 113.692 91.002 59.969 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -1.5 2.683 4.826 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 111.795 84.991 52.429 0.00 0.00 0.017 A ATOM 2 C UNL d 1 112.699 87.632 51.533 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 113.232 87.070 52.727 0.00 0.00 0.025 A ATOM 4 C UNL d 1 113.116 88.940 51.072 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 111.343 85.544 51.217 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 112.688 85.810 53.173 0.00 0.00 0.089 A ATOM 7 C UNL d 1 111.758 86.840 50.835 0.00 0.00 0.020 A ATOM 8 C UNL d 1 114.251 87.798 53.413 0.00 0.00 0.051 A ATOM 9 C UNL d 1 114.080 89.628 51.827 0.00 0.00 0.107 A ATOM 10 C UNL d 1 114.651 89.062 52.964 0.00 0.00 0.113 A ATOM 11 C UNL d 1 110.358 84.906 50.262 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 111.366 83.630 52.912 0.00 0.00 0.017 A ATOM 13 C UNL d 1 111.373 82.491 52.087 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 110.981 81.238 52.608 0.00 0.00 0.020 A ATOM 15 C UNL d 1 111.832 82.441 50.650 0.00 0.00 0.049 C ATOM 16 C UNL d 1 110.478 81.020 53.908 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 110.391 82.167 54.747 0.00 0.00 0.025 A ATOM 18 C UNL d 1 110.067 79.715 54.377 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 110.923 83.410 54.244 0.00 0.00 0.089 A ATOM 20 C UNL d 1 109.804 82.000 56.040 0.00 0.00 0.051 A ATOM 21 C UNL d 1 109.414 80.742 56.490 0.00 0.00 0.113 A ATOM 22 C UNL d 1 109.562 79.616 55.682 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 111.052 84.427 55.171 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 111.889 84.902 55.036 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 109.471 83.170 56.895 0.00 0.00 0.273 C ATOM 26 O UNL d 1 110.161 83.558 57.830 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 108.822 80.561 57.714 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 107.873 80.750 57.574 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 109.130 78.457 56.280 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 108.949 78.603 57.218 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 110.144 78.480 53.466 0.00 0.00 0.014 C ATOM 32 C UNL d 1 108.955 78.344 52.507 0.00 0.00 0.015 C ATOM 33 C UNL d 1 111.506 78.357 52.775 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 113.046 85.422 54.453 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 113.405 84.519 54.445 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 115.018 87.198 54.530 0.00 0.00 0.273 C ATOM 37 O UNL d 1 114.808 87.426 55.715 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 112.555 89.545 49.777 0.00 0.00 0.014 C ATOM 39 C UNL d 1 112.717 88.639 48.552 0.00 0.00 0.015 C ATOM 40 C UNL d 1 111.130 90.078 49.961 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 115.654 89.765 53.580 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 116.445 89.196 53.509 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 114.591 90.867 51.523 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 115.327 90.793 50.902 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -1.1 3.922 7.358 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 111.498 84.710 55.071 0.00 0.00 0.017 A ATOM 2 C UNL d 1 110.896 82.475 53.271 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 110.620 82.357 54.662 0.00 0.00 0.025 A ATOM 4 C UNL d 1 110.622 81.384 52.359 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 111.691 84.820 53.682 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 111.018 83.447 55.518 0.00 0.00 0.089 A ATOM 7 C UNL d 1 111.438 83.710 52.845 0.00 0.00 0.020 A ATOM 8 C UNL d 1 109.988 81.161 55.120 0.00 0.00 0.051 A ATOM 9 C UNL d 1 110.054 80.213 52.886 0.00 0.00 0.107 A ATOM 10 C UNL d 1 109.725 80.108 54.235 0.00 0.00 0.113 A ATOM 11 C UNL d 1 112.233 86.030 52.954 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 111.779 85.842 56.024 0.00 0.00 0.017 A ATOM 13 C UNL d 1 110.776 86.462 56.790 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 111.109 87.504 57.683 0.00 0.00 0.020 A ATOM 15 C UNL d 1 109.315 86.082 56.809 0.00 0.00 0.049 C ATOM 16 C UNL d 1 112.394 88.069 57.829 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 113.421 87.510 57.015 0.00 0.00 0.025 A ATOM 18 C UNL d 1 112.670 89.155 58.744 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 113.089 86.359 56.211 0.00 0.00 0.089 A ATOM 20 C UNL d 1 114.715 88.116 57.072 0.00 0.00 0.051 A ATOM 21 C UNL d 1 114.978 89.157 57.957 0.00 0.00 0.113 A ATOM 22 C UNL d 1 113.981 89.654 58.793 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 114.161 85.697 55.640 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 113.855 84.898 55.180 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 115.783 87.747 56.106 0.00 0.00 0.273 C ATOM 26 O UNL d 1 115.851 88.173 54.959 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 116.203 89.772 58.008 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 116.127 90.442 58.716 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 114.409 90.676 59.604 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 115.023 91.254 59.130 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 111.559 89.769 59.609 0.00 0.00 0.014 C ATOM 32 C UNL d 1 111.543 91.302 59.597 0.00 0.00 0.015 C ATOM 33 C UNL d 1 110.191 89.139 59.325 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 110.963 83.194 56.878 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 110.460 83.890 57.332 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 109.463 81.036 56.500 0.00 0.00 0.273 C ATOM 37 O UNL d 1 109.224 79.972 57.057 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 110.905 81.512 50.856 0.00 0.00 0.014 C ATOM 39 C UNL d 1 110.051 82.574 50.155 0.00 0.00 0.015 C ATOM 40 C UNL d 1 112.403 81.638 50.560 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 109.085 78.965 54.639 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 108.363 79.270 55.223 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 109.722 79.094 52.158 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 108.802 79.134 51.867 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -0.9 1.872 9.030 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 112.197 85.222 54.655 0.00 0.00 0.017 A ATOM 2 C UNL d 1 112.055 83.673 57.140 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 111.181 83.361 56.061 0.00 0.00 0.025 A ATOM 4 C UNL d 1 112.001 82.934 58.384 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 113.095 85.457 55.712 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 111.227 84.210 54.896 0.00 0.00 0.089 A ATOM 7 C UNL d 1 112.971 84.727 56.917 0.00 0.00 0.020 A ATOM 8 C UNL d 1 110.303 82.245 56.212 0.00 0.00 0.051 A ATOM 9 C UNL d 1 111.073 81.885 58.487 0.00 0.00 0.107 A ATOM 10 C UNL d 1 110.253 81.534 57.417 0.00 0.00 0.113 A ATOM 11 C UNL d 1 114.188 86.502 55.734 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 112.252 85.987 53.358 0.00 0.00 0.017 A ATOM 13 C UNL d 1 112.097 87.383 53.289 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 112.183 88.044 52.044 0.00 0.00 0.020 A ATOM 15 C UNL d 1 111.897 88.311 54.462 0.00 0.00 0.049 C ATOM 16 C UNL d 1 112.329 87.405 50.794 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 112.418 85.984 50.822 0.00 0.00 0.025 A ATOM 18 C UNL d 1 112.385 88.136 49.546 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 112.466 85.339 52.112 0.00 0.00 0.089 A ATOM 20 C UNL d 1 112.479 85.298 49.568 0.00 0.00 0.051 A ATOM 21 C UNL d 1 112.537 86.005 48.371 0.00 0.00 0.113 A ATOM 22 C UNL d 1 112.512 87.397 48.360 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 112.807 84.000 52.101 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 112.028 83.453 52.299 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 112.352 83.819 49.490 0.00 0.00 0.273 C ATOM 26 O UNL d 1 111.297 83.211 49.624 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 112.566 85.368 47.156 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 112.403 86.068 46.493 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 112.580 87.933 47.097 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 112.103 88.772 47.055 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 112.271 89.667 49.514 0.00 0.00 0.014 C ATOM 32 C UNL d 1 110.902 90.195 49.960 0.00 0.00 0.015 C ATOM 33 C UNL d 1 113.450 90.348 50.218 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 110.202 84.033 53.984 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 110.003 84.870 53.531 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 109.521 81.710 55.073 0.00 0.00 0.273 C ATOM 37 O UNL d 1 109.691 80.605 54.574 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 112.952 83.257 59.545 0.00 0.00 0.014 C ATOM 39 C UNL d 1 114.179 82.341 59.611 0.00 0.00 0.015 C ATOM 40 C UNL d 1 113.297 84.748 59.610 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 109.449 80.435 57.576 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 108.538 80.788 57.608 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 110.901 81.081 59.589 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 109.983 80.790 59.663 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL