MODEL 1 REMARK VINA RESULT: -3.0 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 31.434 75.799 104.392 0.00 0.00 0.017 A ATOM 2 C UNL d 1 33.528 74.409 105.901 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 33.682 75.787 105.583 0.00 0.00 0.025 A ATOM 4 C UNL d 1 34.551 73.692 106.634 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 31.281 74.457 104.785 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 32.668 76.402 104.762 0.00 0.00 0.089 A ATOM 7 C UNL d 1 32.328 73.799 105.469 0.00 0.00 0.020 A ATOM 8 C UNL d 1 34.838 76.464 106.080 0.00 0.00 0.051 A ATOM 9 C UNL d 1 35.690 74.404 107.042 0.00 0.00 0.107 A ATOM 10 C UNL d 1 35.824 75.767 106.788 0.00 0.00 0.113 A ATOM 11 C UNL d 1 30.091 73.573 104.481 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 30.373 76.550 103.631 0.00 0.00 0.017 A ATOM 13 C UNL d 1 29.110 76.847 104.176 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 28.167 77.576 103.419 0.00 0.00 0.020 A ATOM 15 C UNL d 1 28.646 76.508 105.572 0.00 0.00 0.049 C ATOM 16 C UNL d 1 28.339 77.980 102.078 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 29.581 77.633 101.473 0.00 0.00 0.025 A ATOM 18 C UNL d 1 27.323 78.704 101.345 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 30.582 77.011 102.304 0.00 0.00 0.089 A ATOM 20 C UNL d 1 29.755 77.950 100.089 0.00 0.00 0.051 A ATOM 21 C UNL d 1 28.779 78.650 99.388 0.00 0.00 0.113 A ATOM 22 C UNL d 1 27.593 79.039 100.009 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 31.848 76.924 101.755 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 31.801 76.993 100.787 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 30.919 77.435 99.320 0.00 0.00 0.273 C ATOM 26 O UNL d 1 30.882 76.449 98.594 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 28.911 78.939 98.054 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 28.250 78.380 97.600 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 26.742 79.722 99.175 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 26.678 80.650 99.437 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 25.978 79.063 101.992 0.00 0.00 0.014 C ATOM 32 C UNL d 1 25.664 78.254 103.257 0.00 0.00 0.015 C ATOM 33 C UNL d 1 25.809 80.575 102.173 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 32.975 77.659 104.270 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 32.178 78.086 103.913 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 34.976 77.937 105.992 0.00 0.00 0.273 C ATOM 37 O UNL d 1 35.779 78.515 105.270 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 34.383 72.208 106.992 0.00 0.00 0.014 C ATOM 39 C UNL d 1 35.392 71.288 106.296 0.00 0.00 0.015 C ATOM 40 C UNL d 1 34.295 71.987 108.506 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 36.924 76.398 107.309 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 37.157 75.885 108.108 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 36.743 73.879 107.754 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 37.186 74.565 108.269 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -2.8 0.828 9.109 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 30.789 76.762 103.594 0.00 0.00 0.017 A ATOM 2 C UNL d 1 28.974 78.374 101.949 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 30.253 78.011 101.442 0.00 0.00 0.025 A ATOM 4 C UNL d 1 28.061 79.179 101.166 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 29.490 77.078 104.036 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 31.143 77.296 102.324 0.00 0.00 0.089 A ATOM 7 C UNL d 1 28.656 77.897 103.242 0.00 0.00 0.020 A ATOM 8 C UNL d 1 30.578 78.394 100.106 0.00 0.00 0.051 A ATOM 9 C UNL d 1 28.467 79.573 99.880 0.00 0.00 0.107 A ATOM 10 C UNL d 1 29.693 79.174 99.352 0.00 0.00 0.113 A ATOM 11 C UNL d 1 28.881 76.678 105.361 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 31.741 75.923 104.405 0.00 0.00 0.017 A ATOM 13 C UNL d 1 31.488 74.577 104.726 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 32.433 73.837 105.470 0.00 0.00 0.020 A ATOM 15 C UNL d 1 30.284 73.775 104.295 0.00 0.00 0.049 C ATOM 16 C UNL d 1 33.622 74.360 106.022 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 33.875 75.739 105.773 0.00 0.00 0.025 A ATOM 18 C UNL d 1 34.541 73.557 106.798 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 32.968 76.442 104.899 0.00 0.00 0.089 A ATOM 20 C UNL d 1 35.025 76.324 106.390 0.00 0.00 0.051 A ATOM 21 C UNL d 1 35.909 75.548 107.132 0.00 0.00 0.113 A ATOM 22 C UNL d 1 35.684 74.185 107.316 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 33.384 77.693 104.483 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 34.320 77.668 104.224 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 35.248 77.794 106.371 0.00 0.00 0.273 C ATOM 26 O UNL d 1 36.205 78.337 105.832 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 37.002 76.092 107.757 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 37.775 75.628 107.380 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 36.653 73.570 108.070 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 36.445 73.633 109.012 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 34.260 72.073 107.080 0.00 0.00 0.014 C ATOM 32 C UNL d 1 35.131 71.113 106.262 0.00 0.00 0.015 C ATOM 33 C UNL d 1 34.248 71.763 108.580 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 32.453 77.182 101.891 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 32.650 76.262 101.647 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 31.784 77.877 99.418 0.00 0.00 0.273 C ATOM 37 O UNL d 1 32.695 78.578 98.996 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 26.674 79.562 101.702 0.00 0.00 0.014 C ATOM 39 C UNL d 1 26.159 80.907 101.175 0.00 0.00 0.015 C ATOM 40 C UNL d 1 25.664 78.420 101.555 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 29.961 79.524 98.054 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 29.161 79.273 97.552 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 27.719 80.326 99.006 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 27.560 79.843 98.185 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -2.8 0.567 9.078 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 30.198 76.847 103.666 0.00 0.00 0.017 A ATOM 2 C UNL d 1 28.064 78.239 102.215 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 29.187 77.730 101.504 0.00 0.00 0.025 A ATOM 4 C UNL d 1 27.001 78.942 101.528 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 29.041 77.298 104.327 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 30.252 77.135 102.274 0.00 0.00 0.089 A ATOM 7 C UNL d 1 28.052 78.009 103.610 0.00 0.00 0.020 A ATOM 8 C UNL d 1 29.195 77.861 100.082 0.00 0.00 0.051 A ATOM 9 C UNL d 1 27.100 79.087 100.135 0.00 0.00 0.107 A ATOM 10 C UNL d 1 28.165 78.542 99.422 0.00 0.00 0.113 A ATOM 11 C UNL d 1 28.754 77.164 105.806 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 31.306 76.114 104.376 0.00 0.00 0.017 A ATOM 13 C UNL d 1 31.155 74.810 104.882 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 32.241 74.167 105.517 0.00 0.00 0.020 A ATOM 15 C UNL d 1 29.918 73.953 104.768 0.00 0.00 0.049 C ATOM 16 C UNL d 1 33.493 74.761 105.783 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 33.656 76.106 105.344 0.00 0.00 0.025 A ATOM 18 C UNL d 1 34.561 74.059 106.461 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 32.585 76.697 104.578 0.00 0.00 0.089 A ATOM 20 C UNL d 1 34.880 76.768 105.674 0.00 0.00 0.051 A ATOM 21 C UNL d 1 35.906 76.089 106.322 0.00 0.00 0.113 A ATOM 22 C UNL d 1 35.759 74.753 106.691 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 32.881 77.898 103.960 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 32.457 77.940 103.086 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 35.052 78.229 105.454 0.00 0.00 0.273 C ATOM 26 O UNL d 1 35.656 78.715 104.506 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 37.077 76.711 106.674 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 37.442 77.068 105.841 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 36.866 74.237 107.318 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 36.787 73.278 107.418 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 34.380 72.614 106.949 0.00 0.00 0.014 C ATOM 32 C UNL d 1 35.412 71.635 106.376 0.00 0.00 0.015 C ATOM 33 C UNL d 1 34.237 72.533 108.472 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 31.424 76.882 101.582 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 32.093 76.503 102.176 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 30.203 77.173 99.242 0.00 0.00 0.273 C ATOM 37 O UNL d 1 31.175 77.721 98.738 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 25.780 79.480 102.288 0.00 0.00 0.014 C ATOM 39 C UNL d 1 25.664 78.952 103.722 0.00 0.00 0.015 C ATOM 40 C UNL d 1 25.664 81.004 102.186 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 28.127 78.649 98.056 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 28.558 79.503 97.855 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 26.175 79.714 99.333 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 26.611 80.213 98.630 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -2.7 1.219 9.085 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 30.522 76.406 103.447 0.00 0.00 0.017 A ATOM 2 C UNL d 1 28.591 77.690 101.653 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 29.977 77.710 101.331 0.00 0.00 0.025 A ATOM 4 C UNL d 1 27.615 78.327 100.794 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 29.139 76.342 103.699 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 30.894 77.144 102.290 0.00 0.00 0.089 A ATOM 7 C UNL d 1 28.236 77.013 102.843 0.00 0.00 0.020 A ATOM 8 C UNL d 1 30.368 78.304 100.093 0.00 0.00 0.051 A ATOM 9 C UNL d 1 28.075 78.945 99.620 0.00 0.00 0.107 A ATOM 10 C UNL d 1 29.421 78.919 99.265 0.00 0.00 0.113 A ATOM 11 C UNL d 1 28.481 75.664 104.880 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 31.541 75.744 104.337 0.00 0.00 0.017 A ATOM 13 C UNL d 1 31.696 74.347 104.412 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 32.688 73.789 105.248 0.00 0.00 0.020 A ATOM 15 C UNL d 1 30.922 73.327 103.614 0.00 0.00 0.049 C ATOM 16 C UNL d 1 33.519 74.521 106.122 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 33.340 75.934 106.122 0.00 0.00 0.025 A ATOM 18 C UNL d 1 34.501 73.889 106.976 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 32.419 76.494 105.164 0.00 0.00 0.089 A ATOM 20 C UNL d 1 34.103 76.699 107.059 0.00 0.00 0.051 A ATOM 21 C UNL d 1 35.051 76.089 107.875 0.00 0.00 0.113 A ATOM 22 C UNL d 1 35.261 74.713 107.821 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 32.463 77.869 105.023 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 33.224 78.128 104.477 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 33.826 78.142 107.285 0.00 0.00 0.273 C ATOM 26 O UNL d 1 33.117 78.574 108.186 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 35.774 76.797 108.801 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 35.563 77.737 108.630 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 36.232 74.276 108.690 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 35.836 73.952 109.510 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 34.684 72.364 106.988 0.00 0.00 0.014 C ATOM 32 C UNL d 1 35.965 71.889 106.291 0.00 0.00 0.015 C ATOM 33 C UNL d 1 34.490 71.770 108.387 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 32.235 77.403 102.062 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 32.439 77.325 101.116 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 31.749 78.176 99.570 0.00 0.00 0.273 C ATOM 37 O UNL d 1 32.562 79.091 99.530 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 26.117 78.297 101.130 0.00 0.00 0.014 C ATOM 39 C UNL d 1 25.664 77.003 101.816 0.00 0.00 0.015 C ATOM 40 C UNL d 1 25.664 79.566 101.858 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 29.762 79.462 98.054 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 30.164 78.728 97.549 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 27.282 79.581 98.694 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 27.816 79.947 97.977 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -2.6 1.613 9.216 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 31.109 76.956 102.965 0.00 0.00 0.017 A ATOM 2 C UNL d 1 29.388 78.573 101.227 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 28.936 78.205 102.525 0.00 0.00 0.025 A ATOM 4 C UNL d 1 28.557 79.360 100.341 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 31.554 77.398 101.706 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 29.780 77.333 103.305 0.00 0.00 0.089 A ATOM 7 C UNL d 1 30.685 78.135 100.870 0.00 0.00 0.020 A ATOM 8 C UNL d 1 27.670 78.704 102.960 0.00 0.00 0.051 A ATOM 9 C UNL d 1 27.297 79.769 100.809 0.00 0.00 0.107 A ATOM 10 C UNL d 1 26.869 79.464 102.099 0.00 0.00 0.113 A ATOM 11 C UNL d 1 32.901 77.099 101.085 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 31.971 76.139 103.891 0.00 0.00 0.017 A ATOM 13 C UNL d 1 31.628 74.839 104.305 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 32.491 74.115 105.155 0.00 0.00 0.020 A ATOM 15 C UNL d 1 30.404 74.066 103.873 0.00 0.00 0.049 C ATOM 16 C UNL d 1 33.678 74.620 105.728 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 34.019 75.960 105.386 0.00 0.00 0.025 A ATOM 18 C UNL d 1 34.510 73.838 106.616 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 33.198 76.634 104.410 0.00 0.00 0.089 A ATOM 20 C UNL d 1 35.167 76.534 106.017 0.00 0.00 0.051 A ATOM 21 C UNL d 1 35.968 75.777 106.866 0.00 0.00 0.113 A ATOM 22 C UNL d 1 35.659 74.448 107.144 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 33.703 77.823 103.919 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 33.082 78.550 104.095 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 35.472 77.984 105.893 0.00 0.00 0.273 C ATOM 26 O UNL d 1 36.100 78.478 104.964 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 37.056 76.314 107.505 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 37.703 76.508 106.798 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 36.553 73.848 107.997 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 37.349 74.388 108.093 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 34.134 72.399 106.999 0.00 0.00 0.014 C ATOM 32 C UNL d 1 34.994 71.331 106.312 0.00 0.00 0.015 C ATOM 33 C UNL d 1 34.024 72.215 108.516 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 29.202 76.800 104.444 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 28.447 77.342 104.726 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 27.217 78.561 104.363 0.00 0.00 0.273 C ATOM 37 O UNL d 1 26.281 77.856 104.720 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 29.046 79.772 98.945 0.00 0.00 0.014 C ATOM 39 C UNL d 1 30.149 80.836 98.967 0.00 0.00 0.015 C ATOM 40 C UNL d 1 29.382 78.560 98.071 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 25.668 79.988 102.502 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 25.014 79.653 101.858 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 26.394 80.527 100.103 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 25.610 80.009 99.879 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -2.4 1.693 2.977 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 32.012 76.037 104.115 0.00 0.00 0.017 A ATOM 2 C UNL d 1 33.741 74.472 105.892 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 34.045 75.837 105.632 0.00 0.00 0.025 A ATOM 4 C UNL d 1 34.582 73.669 106.755 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 31.700 74.706 104.450 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 33.217 76.537 104.681 0.00 0.00 0.089 A ATOM 7 C UNL d 1 32.577 73.961 105.269 0.00 0.00 0.020 A ATOM 8 C UNL d 1 35.159 76.416 106.313 0.00 0.00 0.051 A ATOM 9 C UNL d 1 35.697 74.286 107.346 0.00 0.00 0.107 A ATOM 10 C UNL d 1 35.970 75.637 107.146 0.00 0.00 0.113 A ATOM 11 C UNL d 1 30.507 73.921 103.949 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 31.138 76.876 103.220 0.00 0.00 0.017 A ATOM 13 C UNL d 1 31.569 77.362 101.972 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 30.692 78.124 101.169 0.00 0.00 0.020 A ATOM 15 C UNL d 1 32.912 77.100 101.335 0.00 0.00 0.049 C ATOM 16 C UNL d 1 29.397 78.538 101.546 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 28.956 78.121 102.834 0.00 0.00 0.025 A ATOM 18 C UNL d 1 28.554 79.341 100.688 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 29.811 77.231 103.582 0.00 0.00 0.089 A ATOM 20 C UNL d 1 27.685 78.595 103.286 0.00 0.00 0.051 A ATOM 21 C UNL d 1 26.874 79.363 102.456 0.00 0.00 0.113 A ATOM 22 C UNL d 1 27.290 79.713 101.174 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 29.242 76.651 104.701 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 29.875 76.048 105.126 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 27.240 78.396 104.691 0.00 0.00 0.273 C ATOM 26 O UNL d 1 26.323 77.656 105.024 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 25.664 79.854 102.877 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 25.753 80.827 102.846 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 26.371 80.470 100.490 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 26.812 81.098 99.903 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 29.036 79.806 99.306 0.00 0.00 0.014 C ATOM 32 C UNL d 1 28.166 79.304 98.147 0.00 0.00 0.015 C ATOM 33 C UNL d 1 29.303 81.314 99.264 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 33.688 77.772 104.270 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 33.637 77.849 103.302 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 35.419 77.874 106.281 0.00 0.00 0.273 C ATOM 37 O UNL d 1 36.521 78.385 106.435 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 34.251 72.199 107.049 0.00 0.00 0.014 C ATOM 39 C UNL d 1 35.092 71.203 106.242 0.00 0.00 0.015 C ATOM 40 C UNL d 1 34.228 71.904 108.552 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 37.022 76.174 107.842 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 37.449 76.795 107.219 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 36.586 73.672 108.196 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 37.219 74.310 108.551 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -2.4 2.327 9.302 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 31.304 77.822 102.246 0.00 0.00 0.017 A ATOM 2 C UNL d 1 29.554 79.412 100.512 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 29.062 78.922 101.754 0.00 0.00 0.025 A ATOM 4 C UNL d 1 28.710 80.189 99.628 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 31.780 78.381 101.046 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 29.931 78.069 102.527 0.00 0.00 0.089 A ATOM 7 C UNL d 1 30.900 79.102 100.206 0.00 0.00 0.020 A ATOM 8 C UNL d 1 27.738 79.289 102.141 0.00 0.00 0.051 A ATOM 9 C UNL d 1 27.398 80.464 100.044 0.00 0.00 0.107 A ATOM 10 C UNL d 1 26.925 80.040 101.284 0.00 0.00 0.113 A ATOM 11 C UNL d 1 33.179 78.232 100.489 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 32.178 77.014 103.169 0.00 0.00 0.017 A ATOM 13 C UNL d 1 33.385 77.505 103.699 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 34.147 76.707 104.580 0.00 0.00 0.020 A ATOM 15 C UNL d 1 33.959 78.882 103.468 0.00 0.00 0.049 C ATOM 16 C UNL d 1 33.851 75.372 104.929 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 32.671 74.821 104.353 0.00 0.00 0.025 A ATOM 18 C UNL d 1 34.686 74.594 105.818 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 31.835 75.695 103.567 0.00 0.00 0.089 A ATOM 20 C UNL d 1 32.386 73.444 104.615 0.00 0.00 0.051 A ATOM 21 C UNL d 1 33.189 72.700 105.475 0.00 0.00 0.113 A ATOM 22 C UNL d 1 34.306 73.269 106.082 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 30.585 75.199 103.243 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 29.906 75.879 103.385 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 31.307 72.726 103.886 0.00 0.00 0.273 C ATOM 26 O UNL d 1 30.299 72.276 104.418 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 32.952 71.371 105.718 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 33.156 71.240 106.665 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 34.984 72.398 106.899 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 34.706 72.506 107.819 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 35.967 75.183 106.426 0.00 0.00 0.014 C ATOM 32 C UNL d 1 36.526 76.382 105.649 0.00 0.00 0.015 C ATOM 33 C UNL d 1 35.829 75.439 107.930 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 29.338 77.416 103.593 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 29.591 77.837 104.432 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 27.221 79.017 103.503 0.00 0.00 0.273 C ATOM 37 O UNL d 1 26.266 78.290 103.749 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 29.240 80.732 98.293 0.00 0.00 0.014 C ATOM 39 C UNL d 1 28.956 82.223 98.076 0.00 0.00 0.015 C ATOM 40 C UNL d 1 30.704 80.347 98.054 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 25.665 80.439 101.646 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 25.726 80.643 102.599 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 26.475 81.195 99.333 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 25.902 80.615 98.815 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -2.3 2.315 4.369 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 32.172 77.058 103.208 0.00 0.00 0.017 A ATOM 2 C UNL d 1 33.835 75.437 104.998 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 32.664 74.874 104.417 0.00 0.00 0.025 A ATOM 4 C UNL d 1 34.669 74.665 105.895 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 33.374 77.560 103.741 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 31.832 75.739 103.618 0.00 0.00 0.089 A ATOM 7 C UNL d 1 34.129 76.773 104.639 0.00 0.00 0.020 A ATOM 8 C UNL d 1 32.380 73.499 104.680 0.00 0.00 0.051 A ATOM 9 C UNL d 1 34.299 73.336 106.159 0.00 0.00 0.107 A ATOM 10 C UNL d 1 33.189 72.757 105.550 0.00 0.00 0.113 A ATOM 11 C UNL d 1 33.942 78.942 103.505 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 31.303 77.856 102.272 0.00 0.00 0.017 A ATOM 13 C UNL d 1 31.780 78.403 101.067 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 30.907 79.121 100.221 0.00 0.00 0.020 A ATOM 15 C UNL d 1 33.178 78.252 100.518 0.00 0.00 0.049 C ATOM 16 C UNL d 1 29.563 79.433 100.517 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 29.068 78.954 101.764 0.00 0.00 0.025 A ATOM 18 C UNL d 1 28.723 80.197 99.620 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 29.932 78.108 102.549 0.00 0.00 0.089 A ATOM 20 C UNL d 1 27.738 79.326 102.137 0.00 0.00 0.051 A ATOM 21 C UNL d 1 26.932 80.056 101.269 0.00 0.00 0.113 A ATOM 22 C UNL d 1 27.407 80.466 100.025 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 29.333 77.461 103.615 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 28.395 77.708 103.674 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 27.216 79.061 103.503 0.00 0.00 0.273 C ATOM 26 O UNL d 1 26.633 78.034 103.830 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 25.664 80.449 101.616 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 25.269 79.679 102.070 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 26.482 81.174 99.296 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 25.992 80.587 98.704 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 29.262 80.729 98.284 0.00 0.00 0.014 C ATOM 32 C UNL d 1 28.983 82.219 98.054 0.00 0.00 0.015 C ATOM 33 C UNL d 1 30.725 80.336 98.054 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 30.588 75.233 103.281 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 29.886 75.743 103.719 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 31.317 72.769 103.950 0.00 0.00 0.273 C ATOM 37 O UNL d 1 30.235 72.457 104.432 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 35.941 75.263 106.513 0.00 0.00 0.014 C ATOM 39 C UNL d 1 36.646 76.282 105.610 0.00 0.00 0.015 C ATOM 40 C UNL d 1 35.705 75.770 107.940 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 32.963 71.427 105.790 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 32.891 71.352 106.762 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 34.985 72.467 106.974 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 34.904 71.559 106.655 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -2.0 1.768 3.057 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 31.219 76.647 104.461 0.00 0.00 0.017 A ATOM 2 C UNL d 1 33.401 75.274 105.855 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 32.423 74.516 105.154 0.00 0.00 0.025 A ATOM 4 C UNL d 1 34.484 74.624 106.564 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 32.242 77.369 105.102 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 31.320 75.232 104.562 0.00 0.00 0.089 A ATOM 7 C UNL d 1 33.254 76.680 105.808 0.00 0.00 0.020 A ATOM 8 C UNL d 1 32.586 73.098 105.100 0.00 0.00 0.051 A ATOM 9 C UNL d 1 34.552 73.222 106.520 0.00 0.00 0.107 A ATOM 10 C UNL d 1 33.634 72.473 105.788 0.00 0.00 0.113 A ATOM 11 C UNL d 1 32.348 78.876 105.187 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 30.092 77.319 103.720 0.00 0.00 0.017 A ATOM 13 C UNL d 1 29.016 77.945 104.375 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 28.002 78.579 103.623 0.00 0.00 0.020 A ATOM 15 C UNL d 1 28.841 78.074 105.869 0.00 0.00 0.049 C ATOM 16 C UNL d 1 27.911 78.573 102.215 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 28.950 77.887 101.522 0.00 0.00 0.025 A ATOM 18 C UNL d 1 26.833 79.219 101.500 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 30.046 77.364 102.301 0.00 0.00 0.089 A ATOM 20 C UNL d 1 28.843 77.785 100.100 0.00 0.00 0.051 A ATOM 21 C UNL d 1 27.807 78.412 99.415 0.00 0.00 0.113 A ATOM 22 C UNL d 1 26.831 79.134 100.099 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 31.145 76.936 101.580 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 31.570 77.689 101.136 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 29.753 76.906 99.318 0.00 0.00 0.273 C ATOM 26 O UNL d 1 30.578 77.315 98.510 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 27.668 78.304 98.054 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 26.718 78.131 97.903 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 25.885 79.689 99.272 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 26.092 79.507 98.345 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 25.704 79.945 102.247 0.00 0.00 0.014 C ATOM 32 C UNL d 1 25.664 79.643 103.750 0.00 0.00 0.015 C ATOM 33 C UNL d 1 25.664 81.441 101.921 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 30.270 74.451 104.110 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 29.468 74.989 104.007 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 31.752 72.251 104.216 0.00 0.00 0.273 C ATOM 37 O UNL d 1 30.780 71.606 104.590 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 35.550 75.438 107.311 0.00 0.00 0.014 C ATOM 39 C UNL d 1 36.417 76.308 106.394 0.00 0.00 0.015 C ATOM 40 C UNL d 1 34.963 76.201 108.503 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 33.837 71.119 105.722 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 34.177 70.870 106.604 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 35.518 72.454 107.126 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 35.170 72.024 107.918 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL