MODEL 1 REMARK VINA RESULT: -7.1 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 3.473 2.119 11.316 0.00 0.00 0.017 A ATOM 2 C UNL d 1 4.059 -0.743 11.074 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 3.059 -0.154 10.251 0.00 0.00 0.025 A ATOM 4 C UNL d 1 4.363 -2.156 10.987 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 4.505 1.521 12.063 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 2.745 1.236 10.472 0.00 0.00 0.089 A ATOM 7 C UNL d 1 4.732 0.129 11.961 0.00 0.00 0.020 A ATOM 8 C UNL d 1 2.421 -0.981 9.277 0.00 0.00 0.051 A ATOM 9 C UNL d 1 3.655 -2.925 10.048 0.00 0.00 0.107 A ATOM 10 C UNL d 1 2.716 -2.347 9.197 0.00 0.00 0.113 A ATOM 11 C UNL d 1 5.397 2.219 13.066 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 3.156 3.589 11.403 0.00 0.00 0.017 A ATOM 13 C UNL d 1 3.989 4.583 10.858 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 3.623 5.943 10.951 0.00 0.00 0.020 A ATOM 15 C UNL d 1 5.270 4.344 10.095 0.00 0.00 0.049 C ATOM 16 C UNL d 1 2.495 6.435 11.643 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 1.666 5.459 12.266 0.00 0.00 0.025 A ATOM 18 C UNL d 1 2.184 7.846 11.725 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 1.982 4.069 12.044 0.00 0.00 0.089 A ATOM 20 C UNL d 1 0.565 5.926 13.049 0.00 0.00 0.051 A ATOM 21 C UNL d 1 0.266 7.283 13.122 0.00 0.00 0.113 A ATOM 22 C UNL d 1 1.048 8.225 12.456 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 1.019 3.163 12.447 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 0.665 2.683 11.679 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -0.219 5.001 13.910 0.00 0.00 0.273 C ATOM 26 O UNL d 1 0.193 4.525 14.960 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -0.768 7.757 13.889 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -0.711 7.266 14.733 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 0.613 9.516 12.632 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 0.711 10.024 11.816 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 3.087 8.900 11.068 0.00 0.00 0.014 C ATOM 32 C UNL d 1 4.391 9.161 11.833 0.00 0.00 0.015 C ATOM 33 C UNL d 1 3.296 8.631 9.574 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 1.609 1.703 9.835 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 1.848 2.189 9.028 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 1.535 -0.413 8.234 0.00 0.00 0.273 C ATOM 37 O UNL d 1 0.322 -0.576 8.192 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 5.450 -2.794 11.862 0.00 0.00 0.014 C ATOM 39 C UNL d 1 5.430 -2.315 13.319 0.00 0.00 0.015 C ATOM 40 C UNL d 1 5.484 -4.319 11.720 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 2.148 -3.156 8.247 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 2.886 -3.685 7.887 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 3.829 -4.271 9.830 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 4.612 -4.433 9.288 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -7.1 0.143 9.057 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 3.191 3.504 11.302 0.00 0.00 0.017 A ATOM 2 C UNL d 1 2.517 6.348 11.536 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 1.698 5.373 12.170 0.00 0.00 0.025 A ATOM 4 C UNL d 1 2.203 7.759 11.622 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 4.020 4.498 10.749 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 2.019 3.984 11.949 0.00 0.00 0.089 A ATOM 7 C UNL d 1 3.644 5.857 10.835 0.00 0.00 0.020 A ATOM 8 C UNL d 1 0.603 5.832 12.964 0.00 0.00 0.051 A ATOM 9 C UNL d 1 1.077 8.138 12.371 0.00 0.00 0.107 A ATOM 10 C UNL d 1 0.303 7.197 13.044 0.00 0.00 0.113 A ATOM 11 C UNL d 1 5.295 4.259 9.971 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 3.515 2.036 11.216 0.00 0.00 0.017 A ATOM 13 C UNL d 1 4.528 1.432 11.983 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 4.766 0.044 11.874 0.00 0.00 0.020 A ATOM 15 C UNL d 1 5.397 2.124 13.005 0.00 0.00 0.049 C ATOM 16 C UNL d 1 4.118 -0.823 10.969 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 3.133 -0.229 10.128 0.00 0.00 0.025 A ATOM 18 C UNL d 1 4.423 -2.234 10.885 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 2.809 1.159 10.349 0.00 0.00 0.089 A ATOM 20 C UNL d 1 2.519 -1.059 9.138 0.00 0.00 0.051 A ATOM 21 C UNL d 1 2.811 -2.417 9.064 0.00 0.00 0.113 A ATOM 22 C UNL d 1 3.730 -2.999 9.934 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 1.684 1.625 9.695 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 0.899 1.521 10.259 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 1.649 -0.483 8.079 0.00 0.00 0.273 C ATOM 26 O UNL d 1 0.427 -0.558 8.075 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 2.256 -3.226 8.106 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 3.008 -3.699 7.698 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 3.899 -4.346 9.726 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 3.064 -4.818 9.844 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 5.496 -2.871 11.780 0.00 0.00 0.014 C ATOM 32 C UNL d 1 5.482 -2.356 13.225 0.00 0.00 0.015 C ATOM 33 C UNL d 1 5.504 -4.399 11.674 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 1.065 3.074 12.370 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 0.714 3.328 13.240 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -0.166 4.913 13.835 0.00 0.00 0.273 C ATOM 37 O UNL d 1 0.218 4.509 14.926 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 3.092 8.816 10.952 0.00 0.00 0.014 C ATOM 39 C UNL d 1 4.406 9.080 11.696 0.00 0.00 0.015 C ATOM 40 C UNL d 1 3.280 8.546 9.455 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -0.718 7.668 13.829 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -0.332 7.759 14.722 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 0.649 9.431 12.563 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -0.018 9.673 11.907 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -5.8 1.712 3.050 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 3.532 1.860 11.032 0.00 0.00 0.017 A ATOM 2 C UNL d 1 3.977 -1.033 10.871 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 4.337 -0.328 12.053 0.00 0.00 0.025 A ATOM 4 C UNL d 1 4.196 -2.460 10.756 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 3.123 1.122 9.907 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 4.182 1.107 12.048 0.00 0.00 0.089 A ATOM 7 C UNL d 1 3.394 -0.264 9.837 0.00 0.00 0.020 A ATOM 8 C UNL d 1 4.844 -1.082 13.155 0.00 0.00 0.051 A ATOM 9 C UNL d 1 4.754 -3.131 11.856 0.00 0.00 0.107 A ATOM 10 C UNL d 1 5.055 -2.461 13.039 0.00 0.00 0.113 A ATOM 11 C UNL d 1 2.454 1.682 8.671 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 3.305 3.344 11.157 0.00 0.00 0.017 A ATOM 13 C UNL d 1 4.212 4.299 10.663 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 3.928 5.677 10.790 0.00 0.00 0.020 A ATOM 15 C UNL d 1 5.494 4.003 9.923 0.00 0.00 0.049 C ATOM 16 C UNL d 1 2.817 6.218 11.470 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 1.913 5.277 12.043 0.00 0.00 0.025 A ATOM 18 C UNL d 1 2.593 7.642 11.590 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 2.148 3.877 11.785 0.00 0.00 0.089 A ATOM 20 C UNL d 1 0.823 5.790 12.815 0.00 0.00 0.051 A ATOM 21 C UNL d 1 0.608 7.160 12.923 0.00 0.00 0.113 A ATOM 22 C UNL d 1 1.464 8.070 12.306 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 1.120 3.022 12.138 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 0.364 3.140 11.539 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -0.037 4.891 13.628 0.00 0.00 0.273 C ATOM 26 O UNL d 1 0.174 4.613 14.802 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -0.413 7.675 13.681 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -0.552 7.030 14.401 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 1.106 9.380 12.512 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 0.314 9.602 12.004 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 3.576 8.656 10.987 0.00 0.00 0.014 C ATOM 32 C UNL d 1 5.033 8.430 11.407 0.00 0.00 0.015 C ATOM 33 C UNL d 1 3.391 8.810 9.474 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 4.769 1.776 13.108 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 4.284 1.600 13.931 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 5.034 -0.474 14.492 0.00 0.00 0.273 C ATOM 37 O UNL d 1 5.494 -1.064 15.462 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 3.798 -3.228 9.488 0.00 0.00 0.014 C ATOM 39 C UNL d 1 2.475 -2.759 8.872 0.00 0.00 0.015 C ATOM 40 C UNL d 1 4.948 -3.311 8.478 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 5.503 -3.215 14.092 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 6.449 -2.986 14.185 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 5.014 -4.480 11.916 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 5.054 -4.862 11.029 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -5.6 1.733 8.988 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 3.350 3.168 11.124 0.00 0.00 0.017 A ATOM 2 C UNL d 1 2.813 6.034 11.434 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 1.946 5.083 12.040 0.00 0.00 0.025 A ATOM 4 C UNL d 1 2.568 7.456 11.559 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 4.227 4.135 10.600 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 2.200 3.687 11.782 0.00 0.00 0.089 A ATOM 7 C UNL d 1 3.917 5.509 10.723 0.00 0.00 0.020 A ATOM 8 C UNL d 1 0.872 5.573 12.844 0.00 0.00 0.051 A ATOM 9 C UNL d 1 1.458 7.868 12.315 0.00 0.00 0.107 A ATOM 10 C UNL d 1 0.637 6.948 12.961 0.00 0.00 0.113 A ATOM 11 C UNL d 1 5.492 3.857 9.818 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 3.602 1.689 10.999 0.00 0.00 0.017 A ATOM 13 C UNL d 1 3.262 0.951 9.851 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 3.547 -0.430 9.786 0.00 0.00 0.020 A ATOM 15 C UNL d 1 2.645 1.510 8.591 0.00 0.00 0.049 C ATOM 16 C UNL d 1 4.087 -1.198 10.839 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 4.379 -0.494 12.043 0.00 0.00 0.025 A ATOM 18 C UNL d 1 4.334 -2.619 10.722 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 4.208 0.938 12.042 0.00 0.00 0.089 A ATOM 20 C UNL d 1 4.844 -1.256 13.160 0.00 0.00 0.051 A ATOM 21 C UNL d 1 5.086 -2.621 13.042 0.00 0.00 0.113 A ATOM 22 C UNL d 1 4.855 -3.287 11.841 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 4.738 1.607 13.130 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 4.038 1.813 13.772 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 4.964 -0.650 14.512 0.00 0.00 0.273 C ATOM 26 O UNL d 1 5.246 -1.278 15.526 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 5.504 -3.378 14.108 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 4.806 -3.281 14.785 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 5.147 -4.628 11.897 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 5.759 -4.815 12.621 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 4.003 -3.381 9.430 0.00 0.00 0.014 C ATOM 32 C UNL d 1 2.869 -2.750 8.613 0.00 0.00 0.015 C ATOM 33 C UNL d 1 5.256 -3.688 8.604 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 1.202 2.812 12.176 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 1.354 2.512 13.087 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 0.056 4.669 13.689 0.00 0.00 0.273 C ATOM 37 O UNL d 1 0.194 4.540 14.899 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 3.508 8.487 10.919 0.00 0.00 0.014 C ATOM 39 C UNL d 1 4.972 8.338 11.351 0.00 0.00 0.015 C ATOM 40 C UNL d 1 3.324 8.571 9.400 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -0.362 7.447 13.756 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -0.158 8.397 13.856 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 1.093 9.174 12.541 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 0.325 9.414 12.007 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -5.2 4.266 6.088 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 -0.488 0.237 10.307 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -2.817 -1.544 10.281 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -2.946 -0.204 9.819 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -3.951 -2.443 10.293 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -0.378 -1.112 10.688 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -1.796 0.658 9.938 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -1.527 -1.934 10.712 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -4.209 0.203 9.290 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -5.180 -1.960 9.813 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -5.303 -0.670 9.304 0.00 0.00 0.113 A ATOM 11 C UNL d 1 0.882 -1.800 11.167 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 0.690 1.176 10.291 0.00 0.00 0.017 A ATOM 13 C UNL d 1 1.844 0.939 9.523 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 2.905 1.872 9.533 0.00 0.00 0.020 A ATOM 15 C UNL d 1 2.066 -0.231 8.596 0.00 0.00 0.049 C ATOM 16 C UNL d 1 2.962 3.028 10.340 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 1.838 3.261 11.183 0.00 0.00 0.025 A ATOM 18 C UNL d 1 4.090 3.934 10.326 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 0.708 2.373 11.057 0.00 0.00 0.089 A ATOM 20 C UNL d 1 1.900 4.374 12.078 0.00 0.00 0.051 A ATOM 21 C UNL d 1 2.984 5.247 12.059 0.00 0.00 0.113 A ATOM 22 C UNL d 1 4.050 5.043 11.185 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -0.448 2.777 11.698 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -0.621 3.717 11.519 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 0.880 4.568 13.143 0.00 0.00 0.273 C ATOM 26 O UNL d 1 0.054 5.473 13.148 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 3.079 6.304 12.927 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 2.254 6.815 12.805 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 5.033 5.996 11.295 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 5.902 5.613 11.115 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 5.309 3.674 9.430 0.00 0.00 0.014 C ATOM 32 C UNL d 1 5.504 2.197 9.064 0.00 0.00 0.015 C ATOM 33 C UNL d 1 5.350 4.615 8.222 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -2.029 2.004 9.716 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -1.857 2.516 10.524 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -4.378 1.496 8.587 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -4.725 2.539 9.129 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -3.814 -3.894 10.776 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -5.124 -4.688 10.726 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -2.636 -4.614 10.112 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -6.515 -0.319 8.768 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -6.395 -0.387 7.801 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -6.346 -2.685 9.744 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -6.772 -2.570 8.885 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -5.2 1.665 2.081 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 2.162 1.615 11.027 0.00 0.00 0.017 A ATOM 2 C UNL d 1 1.757 -1.285 10.880 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 0.795 -0.407 10.307 0.00 0.00 0.025 A ATOM 4 C UNL d 1 1.579 -2.721 10.834 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 3.128 0.718 11.520 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 0.994 1.011 10.485 0.00 0.00 0.089 A ATOM 7 C UNL d 1 2.883 -0.674 11.479 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -0.310 -0.986 9.612 0.00 0.00 0.051 A ATOM 9 C UNL d 1 0.438 -3.223 10.187 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -0.479 -2.375 9.571 0.00 0.00 0.113 A ATOM 11 C UNL d 1 4.433 1.095 12.185 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 2.344 3.109 11.071 0.00 0.00 0.017 A ATOM 13 C UNL d 1 3.403 3.768 10.420 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 3.504 5.175 10.479 0.00 0.00 0.020 A ATOM 15 C UNL d 1 4.466 3.112 9.572 0.00 0.00 0.049 C ATOM 16 C UNL d 1 2.660 6.019 11.231 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 1.619 5.377 11.960 0.00 0.00 0.025 A ATOM 18 C UNL d 1 2.830 7.456 11.274 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 1.449 3.956 11.778 0.00 0.00 0.089 A ATOM 20 C UNL d 1 0.799 6.191 12.803 0.00 0.00 0.051 A ATOM 21 C UNL d 1 0.962 7.573 12.837 0.00 0.00 0.113 A ATOM 22 C UNL d 1 1.944 8.197 12.072 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 0.284 3.420 12.294 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -0.149 2.856 11.632 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -0.163 5.587 13.763 0.00 0.00 0.273 C ATOM 26 O UNL d 1 0.166 4.954 14.759 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 0.207 8.371 13.659 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 0.604 8.277 14.547 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 1.966 9.562 12.222 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 1.253 9.853 12.806 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 3.963 8.147 10.502 0.00 0.00 0.014 C ATOM 32 C UNL d 1 3.475 9.186 9.485 0.00 0.00 0.015 C ATOM 33 C UNL d 1 5.061 8.670 11.433 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -0.077 1.815 10.137 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -0.120 2.592 10.720 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -1.236 -0.163 8.799 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -0.969 0.292 7.693 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 2.620 -3.674 11.439 0.00 0.00 0.014 C ATOM 39 C UNL d 1 2.030 -4.687 12.426 0.00 0.00 0.015 C ATOM 40 C UNL d 1 3.509 -4.311 10.366 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -1.509 -2.958 8.879 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -2.322 -2.652 9.326 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 0.126 -4.554 10.044 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 0.737 -5.107 10.548 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -5.1 4.140 8.721 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 0.861 1.307 10.383 0.00 0.00 0.017 A ATOM 2 C UNL d 1 3.070 3.234 10.411 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 1.954 3.426 11.272 0.00 0.00 0.025 A ATOM 4 C UNL d 1 4.171 4.175 10.392 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 2.012 1.108 9.598 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 0.853 2.501 11.155 0.00 0.00 0.089 A ATOM 7 C UNL d 1 3.039 2.079 9.595 0.00 0.00 0.020 A ATOM 8 C UNL d 1 1.988 4.530 12.177 0.00 0.00 0.051 A ATOM 9 C UNL d 1 4.113 5.273 11.267 0.00 0.00 0.107 A ATOM 10 C UNL d 1 3.053 5.438 12.155 0.00 0.00 0.113 A ATOM 11 C UNL d 1 2.256 -0.050 8.656 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -0.284 0.329 10.407 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -0.143 -1.002 10.839 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -1.262 -1.862 10.860 0.00 0.00 0.020 A ATOM 15 C UNL d 1 1.124 -1.633 11.364 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -2.551 -1.530 10.389 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -2.711 -0.210 9.880 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -3.655 -2.465 10.413 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -1.594 0.695 9.993 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -3.979 0.133 9.314 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -5.041 -0.767 9.343 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -4.889 -2.034 9.901 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -1.867 2.023 9.726 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -2.824 2.157 9.628 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -4.173 1.402 8.565 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -5.054 2.218 8.809 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -6.256 -0.471 8.781 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -6.248 -0.901 7.903 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -6.033 -2.792 9.850 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -5.980 -3.444 9.138 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -3.477 -3.894 10.947 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -4.787 -4.687 11.037 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -2.354 -4.645 10.224 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -0.306 2.861 11.820 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -1.085 2.503 11.362 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 0.985 4.684 13.256 0.00 0.00 0.273 C ATOM 37 O UNL d 1 0.272 5.669 13.404 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 5.384 3.965 9.476 0.00 0.00 0.014 C ATOM 39 C UNL d 1 5.501 2.540 8.923 0.00 0.00 0.015 C ATOM 40 C UNL d 1 5.487 5.050 8.398 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 3.131 6.484 13.038 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 2.828 6.120 13.892 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 5.076 6.247 11.383 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 5.022 6.874 10.650 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -5.0 1.612 9.222 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 2.690 3.043 11.630 0.00 0.00 0.017 A ATOM 2 C UNL d 1 1.841 5.817 12.050 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 3.128 5.546 11.507 0.00 0.00 0.025 A ATOM 4 C UNL d 1 1.398 7.177 12.281 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 1.398 3.347 12.097 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 3.533 4.166 11.404 0.00 0.00 0.089 A ATOM 7 C UNL d 1 1.034 4.692 12.337 0.00 0.00 0.020 A ATOM 8 C UNL d 1 3.938 6.656 11.118 0.00 0.00 0.051 A ATOM 9 C UNL d 1 2.269 8.221 11.932 0.00 0.00 0.107 A ATOM 10 C UNL d 1 3.506 7.969 11.344 0.00 0.00 0.113 A ATOM 11 C UNL d 1 0.325 2.344 12.458 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 3.154 1.631 11.386 0.00 0.00 0.017 A ATOM 13 C UNL d 1 4.130 1.001 12.179 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 4.504 -0.335 11.914 0.00 0.00 0.020 A ATOM 15 C UNL d 1 4.816 1.602 13.382 0.00 0.00 0.049 C ATOM 16 C UNL d 1 4.039 -1.108 10.829 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 3.101 -0.475 9.964 0.00 0.00 0.025 A ATOM 18 C UNL d 1 4.480 -2.465 10.593 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 2.629 0.838 10.330 0.00 0.00 0.089 A ATOM 20 C UNL d 1 2.675 -1.197 8.806 0.00 0.00 0.051 A ATOM 21 C UNL d 1 3.097 -2.505 8.585 0.00 0.00 0.113 A ATOM 22 C UNL d 1 3.966 -3.135 9.471 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 1.543 1.307 9.615 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 1.148 0.588 9.093 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 1.876 -0.542 7.737 0.00 0.00 0.273 C ATOM 26 O UNL d 1 0.651 -0.528 7.704 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 2.725 -3.206 7.466 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 2.873 -2.597 6.716 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 4.279 -4.422 9.105 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 3.697 -5.055 9.547 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 5.504 -3.142 11.516 0.00 0.00 0.014 C ATOM 32 C UNL d 1 5.442 -2.656 12.969 0.00 0.00 0.015 C ATOM 33 C UNL d 1 5.486 -4.668 11.378 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 4.869 3.953 11.111 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 5.120 4.439 10.308 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 5.189 6.475 10.345 0.00 0.00 0.273 C ATOM 37 O UNL d 1 5.237 6.328 9.130 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 0.006 7.475 12.855 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -0.452 6.470 13.918 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -0.137 8.937 13.292 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 4.246 9.053 10.947 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 3.589 9.737 10.712 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 1.999 9.562 12.074 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 1.798 9.965 11.219 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -4.6 1.798 8.986 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 2.236 3.098 10.987 0.00 0.00 0.017 A ATOM 2 C UNL d 1 2.700 5.983 11.232 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 1.625 5.377 11.940 0.00 0.00 0.025 A ATOM 4 C UNL d 1 2.947 7.407 11.322 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 3.333 3.716 10.359 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 1.383 3.973 11.715 0.00 0.00 0.089 A ATOM 7 C UNL d 1 3.503 5.116 10.455 0.00 0.00 0.020 A ATOM 8 C UNL d 1 0.846 6.201 12.808 0.00 0.00 0.051 A ATOM 9 C UNL d 1 2.106 8.169 12.148 0.00 0.00 0.107 A ATOM 10 C UNL d 1 1.087 7.578 12.892 0.00 0.00 0.113 A ATOM 11 C UNL d 1 4.362 3.028 9.490 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 1.977 1.617 10.898 0.00 0.00 0.017 A ATOM 13 C UNL d 1 2.939 0.651 11.244 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 2.625 -0.723 11.161 0.00 0.00 0.020 A ATOM 15 C UNL d 1 4.323 0.933 11.778 0.00 0.00 0.049 C ATOM 16 C UNL d 1 1.416 -1.251 10.661 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 0.445 -0.300 10.235 0.00 0.00 0.025 A ATOM 18 C UNL d 1 1.162 -2.672 10.576 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 0.731 1.097 10.455 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -0.756 -0.799 9.641 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -1.000 -2.167 9.566 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -0.069 -3.087 10.043 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -0.330 1.964 10.267 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -0.378 2.600 10.999 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -1.723 0.110 8.972 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -1.662 0.431 7.791 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -2.131 -2.670 8.975 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -2.658 -1.888 8.716 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -0.467 -4.393 9.893 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -0.008 -4.808 9.151 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 2.216 -3.698 11.019 0.00 0.00 0.014 C ATOM 32 C UNL d 1 3.626 -3.402 10.493 0.00 0.00 0.015 C ATOM 33 C UNL d 1 2.166 -3.962 12.527 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 0.191 3.481 12.219 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 0.280 3.284 13.166 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -0.144 5.626 13.748 0.00 0.00 0.273 C ATOM 37 O UNL d 1 0.144 4.956 14.732 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 4.114 8.063 10.571 0.00 0.00 0.014 C ATOM 39 C UNL d 1 3.683 9.182 9.617 0.00 0.00 0.015 C ATOM 40 C UNL d 1 5.252 8.467 11.515 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 0.382 8.386 13.745 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -0.476 7.935 13.872 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 2.211 9.525 12.354 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 2.822 9.923 11.721 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL