MODEL 1 REMARK VINA RESULT: -5.9 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 42.224 65.403 55.870 0.00 0.00 0.017 A ATOM 2 C UNL d 1 42.122 62.632 56.822 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 42.527 63.670 57.708 0.00 0.00 0.025 A ATOM 4 C UNL d 1 42.073 61.253 57.260 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 41.759 64.365 55.042 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 42.648 65.001 57.167 0.00 0.00 0.089 A ATOM 7 C UNL d 1 41.767 63.032 55.513 0.00 0.00 0.020 A ATOM 8 C UNL d 1 42.805 63.322 59.065 0.00 0.00 0.051 A ATOM 9 C UNL d 1 42.417 60.972 58.592 0.00 0.00 0.107 A ATOM 10 C UNL d 1 42.758 61.986 59.483 0.00 0.00 0.113 A ATOM 11 C UNL d 1 41.295 64.510 53.610 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 42.274 66.840 55.420 0.00 0.00 0.017 A ATOM 13 C UNL d 1 41.205 67.735 55.605 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 41.323 69.077 55.182 0.00 0.00 0.020 A ATOM 15 C UNL d 1 39.897 67.422 56.292 0.00 0.00 0.049 C ATOM 16 C UNL d 1 42.425 69.613 54.483 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 43.498 68.715 54.218 0.00 0.00 0.025 A ATOM 18 C UNL d 1 42.479 70.993 54.052 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 43.416 67.387 54.776 0.00 0.00 0.089 A ATOM 20 C UNL d 1 44.592 69.200 53.435 0.00 0.00 0.051 A ATOM 21 C UNL d 1 44.643 70.530 53.027 0.00 0.00 0.113 A ATOM 22 C UNL d 1 43.617 71.416 53.346 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 44.576 66.637 54.715 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 44.731 66.186 55.562 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 45.644 68.282 52.924 0.00 0.00 0.273 C ATOM 26 O UNL d 1 46.815 68.309 53.284 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 45.667 71.010 52.252 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 46.478 70.880 52.782 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 43.826 72.686 52.868 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 44.246 73.240 53.540 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 41.315 71.958 54.323 0.00 0.00 0.014 C ATOM 32 C UNL d 1 41.701 73.164 55.190 0.00 0.00 0.015 C ATOM 33 C UNL d 1 40.570 72.339 53.040 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 43.277 65.925 57.982 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 43.395 65.563 58.877 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 43.015 64.354 60.106 0.00 0.00 0.273 C ATOM 37 O UNL d 1 43.741 64.214 61.083 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 41.624 60.131 56.312 0.00 0.00 0.014 C ATOM 39 C UNL d 1 42.774 59.257 55.801 0.00 0.00 0.015 C ATOM 40 C UNL d 1 40.452 59.327 56.886 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 42.982 61.628 60.787 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 42.233 62.006 61.288 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 42.412 59.723 59.168 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 42.218 59.781 60.112 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -5.9 0.143 9.380 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 42.239 66.829 55.426 0.00 0.00 0.017 A ATOM 2 C UNL d 1 42.433 69.614 54.531 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 43.491 68.706 54.249 0.00 0.00 0.025 A ATOM 4 C UNL d 1 42.505 70.999 54.113 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 41.180 67.734 55.624 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 43.389 67.372 54.790 0.00 0.00 0.089 A ATOM 7 C UNL d 1 41.322 69.083 55.225 0.00 0.00 0.020 A ATOM 8 C UNL d 1 44.591 69.179 53.470 0.00 0.00 0.051 A ATOM 9 C UNL d 1 43.643 71.413 53.402 0.00 0.00 0.107 A ATOM 10 C UNL d 1 44.657 70.519 53.069 0.00 0.00 0.113 A ATOM 11 C UNL d 1 39.868 67.429 56.314 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 42.167 65.388 55.857 0.00 0.00 0.017 A ATOM 13 C UNL d 1 41.653 64.370 55.033 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 41.636 63.033 55.487 0.00 0.00 0.020 A ATOM 15 C UNL d 1 41.144 64.545 53.623 0.00 0.00 0.049 C ATOM 16 C UNL d 1 42.022 62.608 56.776 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 42.482 63.625 57.660 0.00 0.00 0.025 A ATOM 18 C UNL d 1 41.958 61.224 57.193 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 42.621 64.961 57.134 0.00 0.00 0.089 A ATOM 20 C UNL d 1 42.798 63.244 59.002 0.00 0.00 0.051 A ATOM 21 C UNL d 1 42.740 61.911 59.398 0.00 0.00 0.113 A ATOM 22 C UNL d 1 42.348 60.916 58.506 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 43.304 65.855 57.937 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 43.997 65.394 58.439 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 43.073 64.263 60.050 0.00 0.00 0.273 C ATOM 26 O UNL d 1 44.143 64.375 60.636 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 43.010 61.526 60.687 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 42.867 62.325 61.232 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 42.348 59.659 59.058 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 41.470 59.257 58.995 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 41.445 60.129 56.245 0.00 0.00 0.014 C ATOM 32 C UNL d 1 42.556 59.254 55.653 0.00 0.00 0.015 C ATOM 33 C UNL d 1 40.294 59.326 56.860 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 44.537 66.603 54.710 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 45.325 67.155 54.850 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 45.624 68.259 52.942 0.00 0.00 0.273 C ATOM 37 O UNL d 1 46.804 68.280 53.270 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 41.360 71.980 54.402 0.00 0.00 0.014 C ATOM 39 C UNL d 1 41.784 73.197 55.231 0.00 0.00 0.015 C ATOM 40 C UNL d 1 40.580 72.344 53.135 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 45.681 70.991 52.289 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 45.251 71.309 51.471 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 43.862 72.684 52.924 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 44.478 73.164 53.493 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -5.8 3.745 6.254 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 43.438 62.886 58.510 0.00 0.00 0.017 A ATOM 2 C UNL d 1 45.782 61.519 59.619 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 45.642 61.650 58.210 0.00 0.00 0.025 A ATOM 4 C UNL d 1 46.922 60.838 60.197 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 43.644 62.803 59.900 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 44.428 62.249 57.712 0.00 0.00 0.089 A ATOM 7 C UNL d 1 44.758 62.095 60.406 0.00 0.00 0.020 A ATOM 8 C UNL d 1 46.699 61.162 57.383 0.00 0.00 0.051 A ATOM 9 C UNL d 1 47.898 60.329 59.323 0.00 0.00 0.107 A ATOM 10 C UNL d 1 47.799 60.504 57.945 0.00 0.00 0.113 A ATOM 11 C UNL d 1 42.725 63.352 60.968 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 42.255 63.595 57.905 0.00 0.00 0.017 A ATOM 13 C UNL d 1 41.043 62.944 57.613 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 39.962 63.671 57.068 0.00 0.00 0.020 A ATOM 15 C UNL d 1 40.730 61.492 57.883 0.00 0.00 0.049 C ATOM 16 C UNL d 1 40.006 65.030 56.690 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 41.242 65.702 56.908 0.00 0.00 0.025 A ATOM 18 C UNL d 1 38.871 65.715 56.111 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 42.288 64.980 57.590 0.00 0.00 0.089 A ATOM 20 C UNL d 1 41.350 67.055 56.456 0.00 0.00 0.051 A ATOM 21 C UNL d 1 40.255 67.712 55.905 0.00 0.00 0.113 A ATOM 22 C UNL d 1 39.032 67.063 55.754 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 43.368 65.738 58.006 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 43.707 65.403 58.853 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 42.658 67.761 56.439 0.00 0.00 0.273 C ATOM 26 O UNL d 1 42.961 68.666 57.208 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 40.343 68.999 55.438 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 40.534 68.917 54.483 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 38.060 67.857 55.196 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 37.529 68.282 55.883 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 37.543 64.986 55.861 0.00 0.00 0.014 C ATOM 32 C UNL d 1 37.546 64.110 54.601 0.00 0.00 0.015 C ATOM 33 C UNL d 1 37.038 64.259 57.111 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 44.217 62.133 56.349 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 43.290 62.331 56.132 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 46.748 61.449 55.930 0.00 0.00 0.273 C ATOM 37 O UNL d 1 46.585 60.611 55.052 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 47.086 60.706 61.718 0.00 0.00 0.014 C ATOM 39 C UNL d 1 47.044 59.258 62.220 0.00 0.00 0.015 C ATOM 40 C UNL d 1 48.289 61.500 62.239 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 48.846 60.060 57.180 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 49.628 60.542 57.514 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 49.042 59.670 59.707 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 48.855 59.041 60.415 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -5.8 3.689 8.742 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 42.243 63.581 57.883 0.00 0.00 0.017 A ATOM 2 C UNL d 1 40.044 65.025 56.588 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 41.283 65.685 56.822 0.00 0.00 0.025 A ATOM 4 C UNL d 1 38.936 65.715 55.962 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 41.031 62.937 57.572 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 42.301 64.960 57.543 0.00 0.00 0.089 A ATOM 7 C UNL d 1 39.971 63.671 56.992 0.00 0.00 0.020 A ATOM 8 C UNL d 1 41.429 67.023 56.346 0.00 0.00 0.051 A ATOM 9 C UNL d 1 39.128 67.050 55.572 0.00 0.00 0.107 A ATOM 10 C UNL d 1 40.354 67.687 55.742 0.00 0.00 0.113 A ATOM 11 C UNL d 1 40.690 61.493 57.868 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 43.399 62.866 58.532 0.00 0.00 0.017 A ATOM 13 C UNL d 1 43.565 62.795 59.927 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 44.659 62.088 60.474 0.00 0.00 0.020 A ATOM 15 C UNL d 1 42.627 63.369 60.961 0.00 0.00 0.049 C ATOM 16 C UNL d 1 45.696 61.492 59.727 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 45.595 61.606 58.311 0.00 0.00 0.025 A ATOM 18 C UNL d 1 46.807 60.802 60.346 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 44.403 62.211 57.769 0.00 0.00 0.089 A ATOM 20 C UNL d 1 46.673 61.090 57.525 0.00 0.00 0.051 A ATOM 21 C UNL d 1 47.737 60.423 58.124 0.00 0.00 0.113 A ATOM 22 C UNL d 1 47.794 60.263 59.506 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 44.226 62.075 56.405 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 43.727 61.264 56.209 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 46.761 61.358 56.065 0.00 0.00 0.273 C ATOM 26 O UNL d 1 46.606 60.505 55.199 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 48.795 59.946 57.393 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 49.333 59.427 58.024 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 48.908 59.581 59.929 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 49.283 59.057 59.208 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 46.925 60.693 61.873 0.00 0.00 0.014 C ATOM 32 C UNL d 1 46.849 59.254 62.399 0.00 0.00 0.015 C ATOM 33 C UNL d 1 48.120 61.482 62.417 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 43.384 65.710 57.966 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 43.251 66.649 57.753 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 42.742 67.710 56.343 0.00 0.00 0.273 C ATOM 37 O UNL d 1 43.047 68.624 57.100 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 37.602 65.004 55.695 0.00 0.00 0.014 C ATOM 39 C UNL d 1 37.632 64.072 54.478 0.00 0.00 0.015 C ATOM 40 C UNL d 1 37.038 64.343 56.957 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 40.477 68.958 55.242 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 41.440 69.115 55.180 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 38.186 67.841 54.956 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 38.606 68.474 54.359 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -5.5 2.988 8.603 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 42.180 67.150 55.256 0.00 0.00 0.017 A ATOM 2 C UNL d 1 40.076 69.124 54.730 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 41.379 69.560 55.100 0.00 0.00 0.025 A ATOM 4 C UNL d 1 39.013 70.074 54.477 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 40.902 66.755 54.819 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 42.352 68.550 55.436 0.00 0.00 0.089 A ATOM 7 C UNL d 1 39.894 67.725 54.620 0.00 0.00 0.020 A ATOM 8 C UNL d 1 41.630 70.966 55.133 0.00 0.00 0.051 A ATOM 9 C UNL d 1 39.313 71.441 54.585 0.00 0.00 0.107 A ATOM 10 C UNL d 1 40.599 71.881 54.888 0.00 0.00 0.113 A ATOM 11 C UNL d 1 40.441 65.332 54.594 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 43.289 66.166 55.518 0.00 0.00 0.017 A ATOM 13 C UNL d 1 44.263 65.839 54.557 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 45.292 64.926 54.874 0.00 0.00 0.020 A ATOM 15 C UNL d 1 44.372 66.429 53.172 0.00 0.00 0.049 C ATOM 16 C UNL d 1 45.398 64.210 56.085 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 44.387 64.465 57.055 0.00 0.00 0.025 A ATOM 18 C UNL d 1 46.463 63.266 56.343 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 43.424 65.500 56.766 0.00 0.00 0.089 A ATOM 20 C UNL d 1 44.412 63.693 58.259 0.00 0.00 0.051 A ATOM 21 C UNL d 1 45.441 62.790 58.506 0.00 0.00 0.113 A ATOM 22 C UNL d 1 46.459 62.594 57.575 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 42.625 65.890 57.825 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 42.687 66.851 57.958 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 43.282 63.731 59.225 0.00 0.00 0.273 C ATOM 26 O UNL d 1 43.368 64.166 60.367 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 45.471 62.017 59.639 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 44.573 62.082 60.021 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 47.394 61.671 57.977 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 47.119 61.240 58.798 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 47.544 62.978 55.291 0.00 0.00 0.014 C ATOM 32 C UNL d 1 47.033 62.188 54.080 0.00 0.00 0.015 C ATOM 33 C UNL d 1 48.332 64.236 54.913 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 43.516 69.012 56.025 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 43.323 69.755 56.621 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 42.999 71.509 55.287 0.00 0.00 0.273 C ATOM 37 O UNL d 1 43.395 72.122 56.272 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 37.609 69.608 54.065 0.00 0.00 0.014 C ATOM 39 C UNL d 1 37.505 69.191 52.593 0.00 0.00 0.015 C ATOM 40 C UNL d 1 37.037 68.571 55.036 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 40.820 73.234 54.875 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 41.785 73.334 54.760 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 38.425 72.469 54.366 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 38.262 72.587 53.422 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -5.5 3.031 4.177 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 43.270 66.102 55.558 0.00 0.00 0.017 A ATOM 2 C UNL d 1 45.440 64.204 56.090 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 44.452 64.446 57.085 0.00 0.00 0.025 A ATOM 4 C UNL d 1 46.531 63.282 56.328 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 44.221 65.786 54.570 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 43.459 65.455 56.810 0.00 0.00 0.089 A ATOM 7 C UNL d 1 45.284 64.905 54.872 0.00 0.00 0.020 A ATOM 8 C UNL d 1 44.521 63.690 58.295 0.00 0.00 0.051 A ATOM 9 C UNL d 1 46.572 62.615 57.564 0.00 0.00 0.107 A ATOM 10 C UNL d 1 45.578 62.800 58.521 0.00 0.00 0.113 A ATOM 11 C UNL d 1 44.279 66.367 53.174 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 42.133 67.059 55.314 0.00 0.00 0.017 A ATOM 13 C UNL d 1 40.848 66.635 54.931 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 39.817 67.581 54.741 0.00 0.00 0.020 A ATOM 15 C UNL d 1 40.407 65.203 54.746 0.00 0.00 0.049 C ATOM 16 C UNL d 1 39.976 68.981 54.817 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 41.284 69.448 55.135 0.00 0.00 0.025 A ATOM 18 C UNL d 1 38.886 69.904 54.587 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 42.288 68.464 55.459 0.00 0.00 0.089 A ATOM 20 C UNL d 1 41.502 70.861 55.134 0.00 0.00 0.051 A ATOM 21 C UNL d 1 40.450 71.746 54.917 0.00 0.00 0.113 A ATOM 22 C UNL d 1 39.162 71.278 54.669 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 43.458 68.958 56.004 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 43.765 68.380 56.723 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 42.871 71.432 55.236 0.00 0.00 0.273 C ATOM 26 O UNL d 1 43.289 72.049 56.208 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 40.641 73.104 54.883 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 40.043 73.467 55.566 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 38.245 72.283 54.480 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 37.422 71.931 54.113 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 37.480 69.402 54.227 0.00 0.00 0.014 C ATOM 32 C UNL d 1 37.282 69.138 52.730 0.00 0.00 0.015 C ATOM 33 C UNL d 1 37.038 68.237 55.119 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 42.677 65.836 57.886 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 42.122 66.598 57.649 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 43.422 63.709 59.289 0.00 0.00 0.273 C ATOM 37 O UNL d 1 43.533 64.123 60.436 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 47.592 63.006 55.253 0.00 0.00 0.014 C ATOM 39 C UNL d 1 47.065 62.205 54.057 0.00 0.00 0.015 C ATOM 40 C UNL d 1 48.349 64.276 54.852 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 45.648 62.034 59.656 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 44.730 61.984 59.988 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 47.528 61.703 57.943 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 48.381 62.135 58.080 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -5.4 2.071 8.982 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 42.700 66.603 55.482 0.00 0.00 0.017 A ATOM 2 C UNL d 1 44.142 68.695 54.019 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 43.010 69.038 54.810 0.00 0.00 0.025 A ATOM 4 C UNL d 1 44.867 69.704 53.274 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 43.865 66.310 54.749 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 42.281 67.962 55.436 0.00 0.00 0.089 A ATOM 7 C UNL d 1 44.511 67.330 54.014 0.00 0.00 0.020 A ATOM 8 C UNL d 1 42.659 70.419 54.914 0.00 0.00 0.051 A ATOM 9 C UNL d 1 44.432 71.036 53.375 0.00 0.00 0.107 A ATOM 10 C UNL d 1 43.362 71.390 54.192 0.00 0.00 0.113 A ATOM 11 C UNL d 1 44.496 64.944 54.594 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 41.944 65.558 56.259 0.00 0.00 0.017 A ATOM 13 C UNL d 1 40.716 65.025 55.826 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 40.068 64.029 56.589 0.00 0.00 0.020 A ATOM 15 C UNL d 1 40.003 65.375 54.542 0.00 0.00 0.049 C ATOM 16 C UNL d 1 40.506 63.554 57.843 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 41.712 64.123 58.344 0.00 0.00 0.025 A ATOM 18 C UNL d 1 39.785 62.547 58.591 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 42.429 65.038 57.489 0.00 0.00 0.089 A ATOM 20 C UNL d 1 42.138 63.730 59.651 0.00 0.00 0.051 A ATOM 21 C UNL d 1 41.445 62.758 60.365 0.00 0.00 0.113 A ATOM 22 C UNL d 1 40.301 62.162 59.838 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 43.707 65.367 57.900 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 44.023 64.728 58.560 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 43.254 64.429 60.343 0.00 0.00 0.273 C ATOM 26 O UNL d 1 44.333 63.912 60.604 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 41.818 62.385 61.632 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 42.776 62.574 61.686 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 39.743 61.224 60.672 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 40.333 60.466 60.779 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 38.476 61.945 58.059 0.00 0.00 0.014 C ATOM 32 C UNL d 1 38.546 60.432 57.814 0.00 0.00 0.015 C ATOM 33 C UNL d 1 37.263 62.376 58.889 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 41.057 68.305 55.983 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 40.333 67.939 55.448 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 41.643 70.893 55.883 0.00 0.00 0.273 C ATOM 37 O UNL d 1 40.546 71.342 55.572 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 46.097 69.342 52.431 0.00 0.00 0.014 C ATOM 39 C UNL d 1 47.362 69.092 53.260 0.00 0.00 0.015 C ATOM 40 C UNL d 1 45.797 68.229 51.422 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 43.072 72.726 54.304 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 42.593 72.813 55.151 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 45.014 72.111 52.746 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 44.353 72.630 52.269 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -5.3 2.114 3.457 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 41.832 65.634 56.245 0.00 0.00 0.017 A ATOM 2 C UNL d 1 40.437 63.652 57.894 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 41.695 64.165 58.318 0.00 0.00 0.025 A ATOM 4 C UNL d 1 39.729 62.663 58.680 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 40.556 65.161 55.891 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 42.383 65.068 57.428 0.00 0.00 0.089 A ATOM 7 C UNL d 1 39.928 64.169 56.680 0.00 0.00 0.020 A ATOM 8 C UNL d 1 42.200 63.737 59.583 0.00 0.00 0.051 A ATOM 9 C UNL d 1 40.312 62.241 59.886 0.00 0.00 0.107 A ATOM 10 C UNL d 1 41.514 62.780 60.339 0.00 0.00 0.113 A ATOM 11 C UNL d 1 39.768 65.561 54.663 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 42.571 66.664 55.431 0.00 0.00 0.017 A ATOM 13 C UNL d 1 43.685 66.349 54.632 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 44.319 67.357 53.873 0.00 0.00 0.020 A ATOM 15 C UNL d 1 44.276 64.974 54.438 0.00 0.00 0.049 C ATOM 16 C UNL d 1 43.986 68.728 53.904 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 42.906 69.092 54.758 0.00 0.00 0.025 A ATOM 18 C UNL d 1 44.691 69.720 53.122 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 42.184 68.031 55.418 0.00 0.00 0.089 A ATOM 20 C UNL d 1 42.597 70.483 54.881 0.00 0.00 0.051 A ATOM 21 C UNL d 1 43.274 71.434 54.123 0.00 0.00 0.113 A ATOM 22 C UNL d 1 44.287 71.059 53.244 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 40.999 68.399 56.026 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 41.168 68.717 56.929 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 41.640 70.974 55.908 0.00 0.00 0.273 C ATOM 26 O UNL d 1 40.470 71.255 55.679 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 43.015 72.775 54.246 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 43.863 73.179 54.516 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 44.847 72.120 52.575 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 44.833 72.916 53.123 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 45.867 69.331 52.214 0.00 0.00 0.014 C ATOM 32 C UNL d 1 47.223 69.318 52.930 0.00 0.00 0.015 C ATOM 33 C UNL d 1 45.583 68.054 51.417 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 43.699 65.346 57.755 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 44.303 64.870 57.160 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 43.382 64.378 60.206 0.00 0.00 0.273 C ATOM 37 O UNL d 1 44.450 63.813 60.409 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 38.366 62.117 58.234 0.00 0.00 0.014 C ATOM 39 C UNL d 1 38.357 60.603 57.990 0.00 0.00 0.015 C ATOM 40 C UNL d 1 37.228 62.596 59.142 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 41.955 62.380 61.574 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 41.616 61.470 61.684 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 39.768 61.323 60.753 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 39.212 61.759 61.412 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -5.2 3.540 5.536 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 43.295 63.702 57.687 0.00 0.00 0.017 A ATOM 2 C UNL d 1 45.535 62.151 58.771 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 45.413 62.330 57.364 0.00 0.00 0.025 A ATOM 4 C UNL d 1 46.622 61.380 59.335 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 43.484 63.567 59.075 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 44.246 63.022 56.876 0.00 0.00 0.089 A ATOM 7 C UNL d 1 44.545 62.773 59.567 0.00 0.00 0.020 A ATOM 8 C UNL d 1 46.443 61.796 56.530 0.00 0.00 0.051 A ATOM 9 C UNL d 1 47.568 60.832 58.453 0.00 0.00 0.107 A ATOM 10 C UNL d 1 47.492 61.051 57.080 0.00 0.00 0.113 A ATOM 11 C UNL d 1 42.595 64.146 60.153 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 42.166 64.504 57.095 0.00 0.00 0.017 A ATOM 13 C UNL d 1 40.939 63.930 56.715 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 39.911 64.742 56.188 0.00 0.00 0.020 A ATOM 15 C UNL d 1 40.556 62.478 56.868 0.00 0.00 0.049 C ATOM 16 C UNL d 1 40.025 66.121 55.912 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 41.280 66.720 56.221 0.00 0.00 0.025 A ATOM 18 C UNL d 1 38.943 66.896 55.347 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 42.269 65.905 56.884 0.00 0.00 0.089 A ATOM 20 C UNL d 1 41.462 68.096 55.874 0.00 0.00 0.051 A ATOM 21 C UNL d 1 40.416 68.839 55.335 0.00 0.00 0.113 A ATOM 22 C UNL d 1 39.174 68.258 55.095 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 43.363 66.582 57.391 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 43.086 67.433 57.771 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 42.798 68.743 55.954 0.00 0.00 0.273 C ATOM 26 O UNL d 1 43.078 69.649 56.729 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 40.576 70.151 54.967 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 39.686 70.550 55.033 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 38.257 69.132 54.564 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 38.700 69.896 54.172 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 37.596 66.247 54.998 0.00 0.00 0.014 C ATOM 32 C UNL d 1 37.597 65.503 53.657 0.00 0.00 0.015 C ATOM 33 C UNL d 1 37.037 65.417 56.159 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 44.037 62.958 55.510 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 43.367 63.607 55.239 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 46.521 62.119 55.086 0.00 0.00 0.273 C ATOM 37 O UNL d 1 47.422 62.767 54.569 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 46.766 61.196 60.853 0.00 0.00 0.014 C ATOM 39 C UNL d 1 46.773 59.729 61.298 0.00 0.00 0.015 C ATOM 40 C UNL d 1 47.927 62.015 61.426 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 48.513 60.560 56.308 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 48.950 61.349 55.932 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 48.663 60.088 58.824 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 48.409 59.380 59.430 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL