MODEL 1 REMARK VINA RESULT: -4.2 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 -0.132 15.859 -18.232 0.00 0.00 0.017 A ATOM 2 C UNL d 1 2.782 16.079 -18.004 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 1.952 16.583 -16.964 0.00 0.00 0.025 A ATOM 4 C UNL d 1 4.225 16.184 -17.926 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 0.719 15.307 -19.207 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 0.524 16.533 -17.166 0.00 0.00 0.089 A ATOM 7 C UNL d 1 2.119 15.471 -19.095 0.00 0.00 0.020 A ATOM 8 C UNL d 1 2.585 17.121 -15.803 0.00 0.00 0.051 A ATOM 9 C UNL d 1 4.780 16.779 -16.781 0.00 0.00 0.107 A ATOM 10 C UNL d 1 3.979 17.222 -15.732 0.00 0.00 0.113 A ATOM 11 C UNL d 1 0.282 14.582 -20.461 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -1.632 15.750 -18.308 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -2.416 16.572 -19.139 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -3.817 16.403 -19.183 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -1.896 17.631 -20.080 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -4.553 15.510 -18.377 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -3.796 14.710 -17.473 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -5.994 15.399 -18.448 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -2.358 14.799 -17.541 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -4.516 13.857 -16.579 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -5.901 13.750 -16.655 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -6.626 14.491 -17.585 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -1.663 13.834 -16.837 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -1.010 14.250 -16.249 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -3.831 13.156 -15.461 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -3.698 11.940 -15.390 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -6.615 12.960 -15.789 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -6.945 12.216 -16.330 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -7.979 14.264 -17.526 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -8.321 14.461 -16.644 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -6.812 16.274 -19.410 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -7.646 15.471 -20.418 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -7.614 17.350 -18.672 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -0.235 17.250 -16.258 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -0.513 18.098 -16.644 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 1.815 17.463 -14.584 0.00 0.00 0.273 C ATOM 37 O UNL d 1 2.162 17.183 -13.444 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 5.126 15.629 -19.038 0.00 0.00 0.014 C ATOM 39 C UNL d 1 6.158 16.637 -19.556 0.00 0.00 0.015 C ATOM 40 C UNL d 1 5.730 14.271 -18.666 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 4.614 17.699 -14.615 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 4.854 16.904 -14.099 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 6.125 16.945 -16.545 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 6.644 16.306 -17.050 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -4.2 0.057 9.148 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 -1.622 15.758 -18.319 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -4.542 15.509 -18.400 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -3.791 14.725 -17.481 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -5.984 15.400 -18.473 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -2.399 16.571 -19.164 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -2.353 14.816 -17.544 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -3.801 16.394 -19.218 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -4.508 13.885 -16.575 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -6.622 14.510 -17.593 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -5.902 13.782 -16.649 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -1.873 17.616 -20.123 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -0.122 15.870 -18.239 0.00 0.00 0.017 A ATOM 13 C UNL d 1 0.737 15.329 -19.213 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 2.134 15.490 -19.092 0.00 0.00 0.020 A ATOM 15 C UNL d 1 0.309 14.608 -20.468 0.00 0.00 0.049 C ATOM 16 C UNL d 1 2.791 16.091 -17.998 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 1.953 16.589 -16.959 0.00 0.00 0.025 A ATOM 18 C UNL d 1 4.231 16.204 -17.918 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 0.526 16.538 -17.165 0.00 0.00 0.089 A ATOM 20 C UNL d 1 2.587 17.126 -15.795 0.00 0.00 0.051 A ATOM 21 C UNL d 1 3.972 17.237 -15.724 0.00 0.00 0.113 A ATOM 22 C UNL d 1 4.779 16.804 -16.773 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -0.237 17.253 -16.261 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 0.331 17.645 -15.577 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 1.806 17.463 -14.576 0.00 0.00 0.273 C ATOM 26 O UNL d 1 2.202 17.280 -13.432 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 4.603 17.722 -14.607 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 3.930 18.252 -14.137 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 6.120 16.989 -16.541 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 6.637 16.271 -16.931 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 5.136 15.653 -19.030 0.00 0.00 0.014 C ATOM 32 C UNL d 1 6.158 16.668 -19.556 0.00 0.00 0.015 C ATOM 33 C UNL d 1 5.753 14.301 -18.656 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -1.659 13.864 -16.817 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -0.770 14.189 -16.596 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -3.834 13.206 -15.444 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -3.714 11.992 -15.338 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -6.800 16.254 -19.453 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -7.493 15.440 -20.552 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -7.738 17.225 -18.728 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -6.619 13.014 -15.768 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -7.394 13.559 -15.528 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -7.978 14.297 -17.524 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -8.171 13.420 -17.168 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -3.3 1.541 9.208 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 -1.915 15.806 -18.090 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -4.713 15.153 -18.675 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -4.059 14.536 -17.572 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -6.090 14.842 -18.997 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -2.613 16.451 -19.127 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -2.657 14.821 -17.382 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -3.946 16.081 -19.417 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -4.825 13.662 -16.742 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -6.768 13.928 -18.173 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -6.156 13.363 -17.057 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -2.048 17.499 -20.061 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -0.484 16.128 -17.751 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -0.126 17.081 -16.780 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 1.236 17.319 -16.490 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -1.082 17.877 -15.926 0.00 0.00 0.049 C ATOM 16 C UNL d 1 2.325 16.734 -17.169 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 1.997 15.815 -18.207 0.00 0.00 0.025 A ATOM 18 C UNL d 1 3.702 17.038 -16.844 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 0.606 15.483 -18.395 0.00 0.00 0.089 A ATOM 20 C UNL d 1 3.073 15.269 -18.974 0.00 0.00 0.051 A ATOM 21 C UNL d 1 4.396 15.560 -18.656 0.00 0.00 0.113 A ATOM 22 C UNL d 1 4.707 16.412 -17.598 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 0.353 14.409 -19.228 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -0.393 14.610 -19.819 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 2.820 14.481 -20.209 0.00 0.00 0.273 C ATOM 26 O UNL d 1 3.090 13.293 -20.335 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 5.443 15.072 -19.395 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 6.033 14.632 -18.751 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 6.057 16.589 -17.420 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 6.371 17.352 -17.923 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 4.056 18.041 -15.736 0.00 0.00 0.014 C ATOM 32 C UNL d 1 3.229 17.866 -14.457 0.00 0.00 0.015 C ATOM 33 C UNL d 1 5.565 18.115 -15.486 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -2.002 14.019 -16.464 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -1.767 13.166 -16.866 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -4.299 13.151 -15.455 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -3.896 12.008 -15.275 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -6.805 15.515 -20.176 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -7.234 14.538 -21.277 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -7.930 16.447 -19.713 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -6.926 12.559 -16.257 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -7.302 11.887 -16.859 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -8.076 13.534 -18.332 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -8.397 13.755 -19.216 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -3.3 1.543 2.951 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 -0.497 16.145 -17.762 0.00 0.00 0.017 A ATOM 2 C UNL d 1 2.310 16.757 -17.177 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 1.989 15.831 -18.208 0.00 0.00 0.025 A ATOM 4 C UNL d 1 3.687 17.070 -16.856 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -0.146 17.109 -16.799 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 0.598 15.495 -18.396 0.00 0.00 0.089 A ATOM 7 C UNL d 1 1.215 17.348 -16.504 0.00 0.00 0.020 A ATOM 8 C UNL d 1 3.062 15.281 -18.973 0.00 0.00 0.051 A ATOM 9 C UNL d 1 4.696 16.448 -17.609 0.00 0.00 0.107 A ATOM 10 C UNL d 1 4.392 15.586 -18.659 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -1.110 17.909 -15.950 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -1.927 15.818 -18.101 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -2.631 16.455 -19.139 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -3.964 16.085 -19.422 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -2.075 17.504 -20.071 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -4.725 15.158 -18.679 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -4.064 14.545 -17.576 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -6.098 14.839 -19.002 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -2.663 14.834 -17.387 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -4.831 13.667 -16.748 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -6.150 13.358 -17.065 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -6.767 13.916 -18.182 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -2.003 14.033 -16.474 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -1.043 14.082 -16.616 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -4.295 13.157 -15.458 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -3.865 12.022 -15.292 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -6.914 12.542 -16.270 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -6.958 11.687 -16.742 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -8.066 13.504 -18.350 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -8.184 13.087 -19.214 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -6.816 15.512 -20.181 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -7.258 14.534 -21.276 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -7.930 16.455 -19.715 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 0.348 14.417 -19.227 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 0.138 14.724 -20.125 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 2.817 14.488 -20.201 0.00 0.00 0.273 C ATOM 37 O UNL d 1 3.055 13.292 -20.311 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 4.039 18.079 -15.753 0.00 0.00 0.014 C ATOM 39 C UNL d 1 3.168 17.951 -14.498 0.00 0.00 0.015 C ATOM 40 C UNL d 1 5.542 18.106 -15.455 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 5.439 15.104 -19.400 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 5.957 15.893 -19.654 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 6.047 16.644 -17.442 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 6.250 16.882 -16.528 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -2.6 2.039 3.400 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 -0.097 15.877 -17.950 0.00 0.00 0.017 A ATOM 2 C UNL d 1 2.726 15.273 -17.434 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 2.103 14.783 -18.616 0.00 0.00 0.025 A ATOM 4 C UNL d 1 4.114 14.980 -17.145 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 0.569 16.405 -16.829 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 0.691 15.030 -18.779 0.00 0.00 0.089 A ATOM 7 C UNL d 1 1.916 16.057 -16.580 0.00 0.00 0.020 A ATOM 8 C UNL d 1 2.910 14.065 -19.550 0.00 0.00 0.051 A ATOM 9 C UNL d 1 4.834 14.217 -18.078 0.00 0.00 0.107 A ATOM 10 C UNL d 1 4.251 13.784 -19.266 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -0.045 17.291 -15.767 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -1.540 16.180 -18.256 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -1.933 17.125 -19.221 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -3.304 17.345 -19.478 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -1.008 17.931 -20.100 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -4.369 16.748 -18.772 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -4.004 15.837 -17.739 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -5.757 17.033 -19.064 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -2.605 15.522 -17.584 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -5.055 15.279 -16.945 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -6.389 15.552 -17.232 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -6.735 16.397 -18.285 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -2.318 14.455 -16.754 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -3.135 14.104 -16.362 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -4.762 14.498 -15.714 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -4.834 13.277 -15.641 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -7.412 15.053 -16.467 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -7.929 14.480 -17.066 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -8.092 16.556 -18.431 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -8.313 17.484 -18.585 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -6.150 18.028 -20.166 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -5.102 18.167 -21.277 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -7.569 17.780 -20.689 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 0.074 14.333 -19.803 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -0.401 14.944 -20.391 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 2.411 13.711 -20.900 0.00 0.00 0.273 C ATOM 37 O UNL d 1 2.037 12.592 -21.229 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 4.795 15.518 -15.878 0.00 0.00 0.014 C ATOM 39 C UNL d 1 5.104 17.018 -15.932 0.00 0.00 0.015 C ATOM 40 C UNL d 1 4.060 15.090 -14.603 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 5.059 13.130 -20.160 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 5.826 12.826 -19.636 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 6.158 13.863 -17.962 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 6.693 14.308 -18.633 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -2.5 2.064 9.362 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 -1.760 15.645 -16.937 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -4.575 14.907 -17.296 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -4.039 16.020 -18.003 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -5.964 14.526 -17.442 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -2.301 14.508 -16.309 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -2.676 16.397 -17.724 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -3.674 14.205 -16.462 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -4.892 16.699 -18.926 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -6.763 15.275 -18.322 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -6.235 16.328 -19.064 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -1.561 13.566 -15.385 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -0.315 16.043 -16.790 0.00 0.00 0.017 A ATOM 13 C UNL d 1 0.133 16.936 -15.799 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 1.505 17.251 -15.698 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -0.725 17.585 -14.739 0.00 0.00 0.049 C ATOM 16 C UNL d 1 2.508 16.807 -16.585 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 2.077 15.956 -17.643 0.00 0.00 0.025 A ATOM 18 C UNL d 1 3.898 17.185 -16.446 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 0.697 15.537 -17.649 0.00 0.00 0.089 A ATOM 20 C UNL d 1 3.051 15.558 -18.613 0.00 0.00 0.051 A ATOM 21 C UNL d 1 4.387 15.920 -18.472 0.00 0.00 0.113 A ATOM 22 C UNL d 1 4.808 16.701 -17.398 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 0.382 14.521 -18.532 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 1.180 14.219 -18.996 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 2.654 14.859 -19.863 0.00 0.00 0.273 C ATOM 26 O UNL d 1 2.875 13.675 -20.089 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 5.333 15.574 -19.404 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 4.837 15.153 -20.133 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 6.156 16.963 -17.411 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 6.401 17.460 -18.203 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 4.359 18.116 -15.315 0.00 0.00 0.014 C ATOM 32 C UNL d 1 3.396 18.167 -14.123 0.00 0.00 0.015 C ATOM 33 C UNL d 1 5.816 17.860 -14.915 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -2.274 17.618 -18.235 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -2.518 18.337 -17.628 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -4.368 17.719 -19.865 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -3.968 17.478 -20.997 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -6.543 13.319 -16.692 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -7.212 13.682 -15.361 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -7.416 12.442 -17.596 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -7.065 16.938 -19.969 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -6.701 17.837 -20.084 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -8.092 15.039 -18.584 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -8.325 15.336 -19.473 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -1.7 2.197 2.780 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 -0.558 16.527 -18.283 0.00 0.00 0.017 A ATOM 2 C UNL d 1 2.338 16.886 -17.998 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 1.650 15.983 -17.140 0.00 0.00 0.025 A ATOM 4 C UNL d 1 3.766 17.094 -17.874 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 0.164 17.356 -19.161 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 0.215 15.910 -17.260 0.00 0.00 0.089 A ATOM 7 C UNL d 1 1.551 17.548 -18.970 0.00 0.00 0.020 A ATOM 8 C UNL d 1 2.422 15.226 -16.207 0.00 0.00 0.051 A ATOM 9 C UNL d 1 4.455 16.361 -16.895 0.00 0.00 0.107 A ATOM 10 C UNL d 1 3.802 15.432 -16.090 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -0.418 18.161 -20.302 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -2.042 16.305 -18.410 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -2.983 16.957 -17.592 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -4.363 16.724 -17.777 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -2.671 17.973 -16.520 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -4.916 15.796 -18.685 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -3.986 15.068 -19.481 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -6.341 15.583 -18.812 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -2.591 15.418 -19.374 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -4.505 14.057 -20.349 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -5.877 13.858 -20.473 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -6.780 14.620 -19.735 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -1.760 14.874 -20.336 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -0.984 14.464 -19.918 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -3.605 13.103 -21.049 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -3.875 11.925 -21.252 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -6.397 12.875 -21.277 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -5.647 12.282 -21.479 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -8.092 14.296 -19.978 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -8.658 15.076 -19.898 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -7.343 16.356 -17.942 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -7.319 15.950 -16.463 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -7.253 17.869 -18.164 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -0.437 15.219 -16.253 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -1.191 15.735 -15.921 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 1.832 14.110 -15.432 0.00 0.00 0.273 C ATOM 37 O UNL d 1 1.434 14.203 -14.277 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 4.515 18.057 -18.807 0.00 0.00 0.014 C ATOM 39 C UNL d 1 6.036 17.859 -18.804 0.00 0.00 0.015 C ATOM 40 C UNL d 1 3.905 18.090 -20.212 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 4.573 14.693 -15.230 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 5.280 15.300 -14.935 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 5.808 16.431 -16.655 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 6.290 15.816 -17.223 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -1.4 2.588 9.041 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 -1.163 16.476 -15.939 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -3.599 15.955 -14.393 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -3.348 15.221 -15.586 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -4.799 15.729 -13.615 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -1.406 17.132 -14.719 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -2.183 15.578 -16.359 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -2.612 16.896 -14.020 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -4.274 14.196 -15.950 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -5.698 14.747 -14.062 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -5.434 13.982 -15.195 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -0.510 18.166 -14.071 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 0.085 16.707 -16.751 0.00 0.00 0.017 A ATOM 13 C UNL d 1 0.089 17.442 -17.951 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 1.298 17.643 -18.653 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -1.103 18.124 -18.575 0.00 0.00 0.049 C ATOM 16 C UNL d 1 2.544 17.082 -18.302 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 2.560 16.274 -17.129 0.00 0.00 0.025 A ATOM 18 C UNL d 1 3.746 17.303 -19.077 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 1.348 16.193 -16.352 0.00 0.00 0.089 A ATOM 20 C UNL d 1 3.786 15.619 -16.792 0.00 0.00 0.051 A ATOM 21 C UNL d 1 4.941 15.838 -17.537 0.00 0.00 0.113 A ATOM 22 C UNL d 1 4.927 16.680 -18.646 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 1.473 15.616 -15.102 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 2.323 15.864 -14.700 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 3.842 14.589 -15.721 0.00 0.00 0.273 C ATOM 26 O UNL d 1 4.525 14.686 -14.708 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 6.120 15.198 -17.250 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 5.932 14.246 -17.359 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 6.149 16.786 -19.264 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 6.300 16.036 -19.855 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 3.725 18.161 -20.351 0.00 0.00 0.014 C ATOM 32 C UNL d 1 5.051 18.156 -21.121 0.00 0.00 0.015 C ATOM 33 C UNL d 1 2.505 17.861 -21.228 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -2.109 15.023 -17.624 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -2.998 14.924 -18.003 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -3.986 13.238 -17.042 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -4.694 13.080 -18.030 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -5.068 16.508 -12.320 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -3.813 16.748 -11.472 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -5.889 17.776 -12.570 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -6.320 12.981 -15.498 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -7.138 13.210 -15.016 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -6.872 14.401 -13.436 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -7.226 15.146 -12.932 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -1.3 1.910 8.844 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 -1.645 16.000 -18.070 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -4.499 15.327 -18.059 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -3.982 16.233 -17.090 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -5.901 14.965 -18.071 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -2.201 15.165 -19.057 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -2.557 16.460 -17.081 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -3.570 14.819 -18.997 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -4.902 16.839 -16.182 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -6.741 15.553 -17.111 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -6.257 16.486 -16.196 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -1.448 14.506 -20.191 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -0.188 16.381 -18.055 0.00 0.00 0.017 A ATOM 13 C UNL d 1 0.447 17.014 -19.139 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 1.811 17.367 -19.053 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -0.214 17.433 -20.430 0.00 0.00 0.049 C ATOM 16 C UNL d 1 2.663 17.057 -17.972 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 2.068 16.353 -16.886 0.00 0.00 0.025 A ATOM 18 C UNL d 1 4.063 17.423 -17.951 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 0.645 16.123 -16.933 0.00 0.00 0.089 A ATOM 20 C UNL d 1 2.922 15.945 -15.813 0.00 0.00 0.051 A ATOM 21 C UNL d 1 4.266 16.304 -15.794 0.00 0.00 0.113 A ATOM 22 C UNL d 1 4.823 17.046 -16.833 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 0.071 15.671 -15.760 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -0.864 15.449 -15.906 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 2.440 15.023 -14.751 0.00 0.00 0.273 C ATOM 26 O UNL d 1 2.461 15.282 -13.553 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 5.110 15.900 -14.791 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 4.526 15.626 -14.056 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 6.158 17.315 -16.656 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 6.448 18.017 -17.253 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 4.709 18.167 -19.130 0.00 0.00 0.014 C ATOM 32 C UNL d 1 6.154 17.739 -19.414 0.00 0.00 0.015 C ATOM 33 C UNL d 1 3.813 18.167 -20.373 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -2.066 17.142 -15.981 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -2.770 17.669 -15.567 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -4.499 17.952 -15.291 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -4.368 17.856 -14.077 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -6.466 14.000 -19.122 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -7.159 12.771 -18.522 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -7.310 14.724 -20.176 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -7.169 17.079 -15.362 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -6.789 17.955 -15.152 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -8.092 15.328 -16.993 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -8.380 14.638 -17.604 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL