MODEL 1 REMARK VINA RESULT: -6.5 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 13.637 3.721 -10.026 0.00 0.00 0.017 A ATOM 2 C UNL d 1 12.594 5.349 -12.231 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 13.912 4.818 -12.306 0.00 0.00 0.025 A ATOM 4 C UNL d 1 12.056 6.167 -13.298 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 12.314 4.201 -10.016 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 14.411 4.102 -11.158 0.00 0.00 0.089 A ATOM 7 C UNL d 1 11.855 5.023 -11.070 0.00 0.00 0.020 A ATOM 8 C UNL d 1 14.659 5.047 -13.502 0.00 0.00 0.051 A ATOM 9 C UNL d 1 12.866 6.402 -14.420 0.00 0.00 0.107 A ATOM 10 C UNL d 1 14.135 5.839 -14.530 0.00 0.00 0.113 A ATOM 11 C UNL d 1 11.298 3.983 -8.917 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 14.200 2.869 -8.920 0.00 0.00 0.017 A ATOM 13 C UNL d 1 14.994 3.392 -7.883 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 15.472 2.543 -6.861 0.00 0.00 0.020 A ATOM 15 C UNL d 1 15.364 4.843 -7.697 0.00 0.00 0.049 C ATOM 16 C UNL d 1 15.298 1.143 -6.820 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 14.557 0.571 -7.894 0.00 0.00 0.025 A ATOM 18 C UNL d 1 15.835 0.321 -5.758 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 13.962 1.470 -8.853 0.00 0.00 0.089 A ATOM 20 C UNL d 1 14.436 -0.853 -7.931 0.00 0.00 0.051 A ATOM 21 C UNL d 1 14.950 -1.640 -6.905 0.00 0.00 0.113 A ATOM 22 C UNL d 1 15.618 -1.064 -5.828 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 13.050 0.901 -9.722 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 12.180 1.323 -9.620 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 13.876 -1.550 -9.120 0.00 0.00 0.273 C ATOM 26 O UNL d 1 12.733 -1.986 -9.186 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 14.871 -3.010 -6.934 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 15.651 -3.325 -6.437 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 16.058 -1.983 -4.906 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 15.553 -2.804 -4.974 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 16.648 0.935 -4.609 0.00 0.00 0.014 C ATOM 32 C UNL d 1 17.606 2.047 -5.054 0.00 0.00 0.015 C ATOM 33 C UNL d 1 15.764 1.328 -3.421 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 15.766 3.821 -11.168 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 16.212 4.279 -10.436 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 15.942 4.354 -13.762 0.00 0.00 0.273 C ATOM 37 O UNL d 1 17.033 4.909 -13.804 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 10.629 6.730 -13.228 0.00 0.00 0.014 C ATOM 39 C UNL d 1 9.541 5.652 -13.189 0.00 0.00 0.015 C ATOM 40 C UNL d 1 10.481 7.790 -12.131 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 14.813 6.043 -15.704 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 15.662 5.570 -15.593 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 12.504 7.143 -15.520 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 11.676 7.613 -15.361 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -6.5 0.021 9.076 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 14.209 2.869 -8.914 0.00 0.00 0.017 A ATOM 2 C UNL d 1 15.298 1.142 -6.810 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 14.559 0.569 -7.883 0.00 0.00 0.025 A ATOM 4 C UNL d 1 15.837 0.317 -5.750 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 15.004 3.394 -7.880 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 13.967 1.469 -8.842 0.00 0.00 0.089 A ATOM 7 C UNL d 1 15.475 2.544 -6.852 0.00 0.00 0.020 A ATOM 8 C UNL d 1 14.435 -0.853 -7.927 0.00 0.00 0.051 A ATOM 9 C UNL d 1 15.628 -1.070 -5.823 0.00 0.00 0.107 A ATOM 10 C UNL d 1 14.957 -1.647 -6.899 0.00 0.00 0.113 A ATOM 11 C UNL d 1 15.373 4.849 -7.693 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 13.647 3.723 -10.021 0.00 0.00 0.017 A ATOM 13 C UNL d 1 12.330 4.216 -10.010 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 11.871 5.032 -11.066 0.00 0.00 0.020 A ATOM 15 C UNL d 1 11.315 4.008 -8.911 0.00 0.00 0.049 C ATOM 16 C UNL d 1 12.607 5.347 -12.228 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 13.922 4.806 -12.303 0.00 0.00 0.025 A ATOM 18 C UNL d 1 12.073 6.170 -13.292 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 14.420 4.089 -11.155 0.00 0.00 0.089 A ATOM 20 C UNL d 1 14.665 5.031 -13.505 0.00 0.00 0.051 A ATOM 21 C UNL d 1 14.149 5.827 -14.523 0.00 0.00 0.113 A ATOM 22 C UNL d 1 12.886 6.403 -14.411 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 15.773 3.804 -11.165 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 16.032 3.368 -10.337 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 15.948 4.326 -13.763 0.00 0.00 0.273 C ATOM 26 O UNL d 1 17.032 4.887 -13.870 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 14.831 6.033 -15.696 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 14.701 6.979 -15.908 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 12.534 7.158 -15.503 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 12.746 6.693 -16.324 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 10.648 6.740 -13.218 0.00 0.00 0.014 C ATOM 32 C UNL d 1 9.554 5.666 -13.173 0.00 0.00 0.015 C ATOM 33 C UNL d 1 10.508 7.805 -12.126 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 13.058 0.900 -9.717 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 13.052 1.382 -10.561 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 13.881 -1.550 -9.111 0.00 0.00 0.273 C ATOM 37 O UNL d 1 12.737 -1.984 -9.187 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 16.647 0.928 -4.597 0.00 0.00 0.014 C ATOM 39 C UNL d 1 17.607 2.039 -5.039 0.00 0.00 0.015 C ATOM 40 C UNL d 1 15.759 1.321 -3.413 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 14.887 -3.016 -6.934 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 15.433 -3.319 -6.183 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 16.082 -1.992 -4.910 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 15.562 -2.805 -4.953 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -6.3 1.798 9.387 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 14.557 3.379 -9.544 0.00 0.00 0.017 A ATOM 2 C UNL d 1 15.422 1.748 -7.266 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 14.563 1.186 -8.252 0.00 0.00 0.025 A ATOM 4 C UNL d 1 15.856 0.972 -6.123 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 15.463 3.879 -8.590 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 14.093 2.056 -9.303 0.00 0.00 0.089 A ATOM 7 C UNL d 1 15.823 3.087 -7.477 0.00 0.00 0.020 A ATOM 8 C UNL d 1 14.208 -0.191 -8.125 0.00 0.00 0.051 A ATOM 9 C UNL d 1 15.421 -0.361 -6.028 0.00 0.00 0.107 A ATOM 10 C UNL d 1 14.629 -0.938 -7.018 0.00 0.00 0.113 A ATOM 11 C UNL d 1 16.070 5.265 -8.584 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 14.105 4.181 -10.735 0.00 0.00 0.017 A ATOM 13 C UNL d 1 14.680 4.042 -12.012 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 14.193 4.808 -13.094 0.00 0.00 0.020 A ATOM 15 C UNL d 1 15.776 3.075 -12.388 0.00 0.00 0.049 C ATOM 16 C UNL d 1 13.201 5.807 -13.001 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 12.647 6.022 -11.707 0.00 0.00 0.025 A ATOM 18 C UNL d 1 12.762 6.578 -14.143 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 13.058 5.138 -10.644 0.00 0.00 0.089 A ATOM 20 C UNL d 1 11.703 7.086 -11.559 0.00 0.00 0.051 A ATOM 21 C UNL d 1 11.278 7.822 -12.661 0.00 0.00 0.113 A ATOM 22 C UNL d 1 11.782 7.561 -13.933 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 12.317 5.213 -9.480 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 12.407 6.095 -9.080 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 11.240 7.526 -10.216 0.00 0.00 0.273 C ATOM 26 O UNL d 1 11.215 8.694 -9.846 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 10.396 8.866 -12.538 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 9.689 8.685 -13.188 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 11.256 8.377 -14.905 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 10.291 8.396 -14.850 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 13.371 6.358 -15.536 0.00 0.00 0.014 C ATOM 32 C UNL d 1 12.342 5.981 -16.609 0.00 0.00 0.015 C ATOM 33 C UNL d 1 14.296 7.507 -15.950 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 13.075 1.549 -10.090 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 13.172 1.854 -11.008 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 13.508 -0.918 -9.210 0.00 0.00 0.273 C ATOM 37 O UNL d 1 12.379 -1.385 -9.114 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 16.793 1.568 -5.063 0.00 0.00 0.014 C ATOM 39 C UNL d 1 16.103 2.552 -4.112 0.00 0.00 0.015 C ATOM 40 C UNL d 1 17.608 0.489 -4.342 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 14.336 -2.271 -6.890 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 13.380 -2.303 -6.688 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 15.750 -1.234 -5.019 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 16.413 -1.870 -5.316 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -6.3 1.797 3.013 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 14.119 4.143 -10.772 0.00 0.00 0.017 A ATOM 2 C UNL d 1 13.204 5.779 -13.026 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 12.645 5.982 -11.733 0.00 0.00 0.025 A ATOM 4 C UNL d 1 12.764 6.563 -14.161 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 14.701 4.019 -12.046 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 13.062 5.091 -10.677 0.00 0.00 0.089 A ATOM 7 C UNL d 1 14.206 4.786 -13.125 0.00 0.00 0.020 A ATOM 8 C UNL d 1 11.697 7.037 -11.570 0.00 0.00 0.051 A ATOM 9 C UNL d 1 11.783 7.545 -13.943 0.00 0.00 0.107 A ATOM 10 C UNL d 1 11.273 7.791 -12.671 0.00 0.00 0.113 A ATOM 11 C UNL d 1 15.804 3.057 -12.429 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 14.575 3.332 -9.587 0.00 0.00 0.017 A ATOM 13 C UNL d 1 15.499 3.814 -8.642 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 15.868 3.013 -7.540 0.00 0.00 0.020 A ATOM 15 C UNL d 1 16.130 5.185 -8.642 0.00 0.00 0.049 C ATOM 16 C UNL d 1 15.449 1.682 -7.327 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 14.567 1.138 -8.304 0.00 0.00 0.025 A ATOM 18 C UNL d 1 15.882 0.900 -6.190 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 14.095 2.017 -9.347 0.00 0.00 0.089 A ATOM 20 C UNL d 1 14.192 -0.235 -8.168 0.00 0.00 0.051 A ATOM 21 C UNL d 1 14.606 -0.983 -7.070 0.00 0.00 0.113 A ATOM 22 C UNL d 1 15.419 -0.421 -6.088 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 13.054 1.530 -10.116 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 12.551 0.864 -9.619 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 13.459 -0.947 -9.248 0.00 0.00 0.273 C ATOM 26 O UNL d 1 12.359 -1.467 -9.107 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 14.283 -2.309 -6.933 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 15.042 -2.800 -7.304 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 15.732 -1.294 -5.075 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 16.621 -1.654 -5.196 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 16.847 1.481 -5.145 0.00 0.00 0.014 C ATOM 32 C UNL d 1 16.206 2.528 -4.226 0.00 0.00 0.015 C ATOM 33 C UNL d 1 17.607 0.386 -4.390 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 12.322 5.155 -9.510 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 12.821 5.618 -8.817 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 11.231 7.466 -10.231 0.00 0.00 0.273 C ATOM 37 O UNL d 1 11.163 8.632 -9.861 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 13.373 6.358 -15.556 0.00 0.00 0.014 C ATOM 39 C UNL d 1 12.338 6.029 -16.638 0.00 0.00 0.015 C ATOM 40 C UNL d 1 14.323 7.497 -15.942 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 10.394 8.834 -12.538 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 10.721 9.523 -13.149 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 11.267 8.380 -14.906 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 10.760 9.097 -14.504 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -6.1 1.903 8.912 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 13.565 2.560 -9.200 0.00 0.00 0.017 A ATOM 2 C UNL d 1 14.151 -0.126 -8.180 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 14.698 1.014 -7.527 0.00 0.00 0.025 A ATOM 4 C UNL d 1 14.432 -1.465 -7.707 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 12.982 1.417 -9.778 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 14.456 2.306 -8.121 0.00 0.00 0.089 A ATOM 7 C UNL d 1 13.321 0.133 -9.296 0.00 0.00 0.020 A ATOM 8 C UNL d 1 15.467 0.802 -6.342 0.00 0.00 0.051 A ATOM 9 C UNL d 1 15.244 -1.605 -6.570 0.00 0.00 0.107 A ATOM 10 C UNL d 1 15.737 -0.495 -5.889 0.00 0.00 0.113 A ATOM 11 C UNL d 1 12.041 1.402 -10.963 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 13.274 3.955 -9.687 0.00 0.00 0.017 A ATOM 13 C UNL d 1 12.310 4.786 -9.089 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 12.101 6.094 -9.578 0.00 0.00 0.020 A ATOM 15 C UNL d 1 11.468 4.441 -7.885 0.00 0.00 0.049 C ATOM 16 C UNL d 1 12.732 6.647 -10.713 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 13.664 5.806 -11.384 0.00 0.00 0.025 A ATOM 18 C UNL d 1 12.458 7.988 -11.182 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 13.964 4.526 -10.791 0.00 0.00 0.089 A ATOM 20 C UNL d 1 14.257 6.301 -12.588 0.00 0.00 0.051 A ATOM 21 C UNL d 1 13.995 7.593 -13.034 0.00 0.00 0.113 A ATOM 22 C UNL d 1 13.128 8.429 -12.334 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 15.049 3.856 -11.324 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 15.694 4.489 -11.680 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 15.066 5.419 -13.471 0.00 0.00 0.273 C ATOM 26 O UNL d 1 16.276 5.528 -13.628 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 14.528 8.079 -14.201 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 15.143 8.788 -13.929 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 12.983 9.668 -12.909 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 12.071 9.977 -12.831 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 11.439 8.889 -10.468 0.00 0.00 0.014 C ATOM 32 C UNL d 1 12.070 10.090 -9.754 0.00 0.00 0.015 C ATOM 33 C UNL d 1 10.263 9.264 -11.376 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 15.203 3.352 -7.608 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 14.628 4.106 -7.394 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 15.888 1.927 -5.475 0.00 0.00 0.273 C ATOM 37 O UNL d 1 17.046 2.303 -5.342 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 13.832 -2.697 -8.400 0.00 0.00 0.014 C ATOM 39 C UNL d 1 12.387 -2.499 -8.870 0.00 0.00 0.015 C ATOM 40 C UNL d 1 14.758 -3.256 -9.486 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 16.438 -0.727 -4.734 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 16.761 0.151 -4.451 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 15.596 -2.800 -5.987 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 15.184 -3.542 -6.448 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -6.1 1.941 3.530 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 13.394 3.921 -9.607 0.00 0.00 0.017 A ATOM 2 C UNL d 1 12.886 6.621 -10.630 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 13.854 5.795 -11.265 0.00 0.00 0.025 A ATOM 4 C UNL d 1 12.622 7.964 -11.103 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 12.393 4.737 -9.047 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 14.132 4.511 -10.670 0.00 0.00 0.089 A ATOM 7 C UNL d 1 12.204 6.052 -9.529 0.00 0.00 0.020 A ATOM 8 C UNL d 1 14.499 6.298 -12.436 0.00 0.00 0.051 A ATOM 9 C UNL d 1 13.335 8.419 -12.225 0.00 0.00 0.107 A ATOM 10 C UNL d 1 14.242 7.597 -12.890 0.00 0.00 0.113 A ATOM 11 C UNL d 1 11.499 4.373 -7.882 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 13.670 2.523 -9.119 0.00 0.00 0.017 A ATOM 13 C UNL d 1 13.073 1.384 -9.688 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 13.393 0.098 -9.200 0.00 0.00 0.020 A ATOM 15 C UNL d 1 12.123 1.375 -10.862 0.00 0.00 0.049 C ATOM 16 C UNL d 1 14.224 -0.166 -8.091 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 14.790 0.971 -7.447 0.00 0.00 0.025 A ATOM 18 C UNL d 1 14.495 -1.507 -7.621 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 14.561 2.265 -8.043 0.00 0.00 0.089 A ATOM 20 C UNL d 1 15.566 0.747 -6.266 0.00 0.00 0.051 A ATOM 21 C UNL d 1 15.829 -0.545 -5.820 0.00 0.00 0.113 A ATOM 22 C UNL d 1 15.321 -1.652 -6.495 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 15.328 3.301 -7.542 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 15.018 3.551 -6.656 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 16.009 1.876 -5.407 0.00 0.00 0.273 C ATOM 26 O UNL d 1 17.174 2.239 -5.294 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 16.545 -0.783 -4.675 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 16.509 0.051 -4.167 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 15.676 -2.849 -5.923 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 15.285 -3.589 -6.406 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 13.871 -2.732 -8.305 0.00 0.00 0.014 C ATOM 32 C UNL d 1 12.442 -2.497 -8.812 0.00 0.00 0.015 C ATOM 33 C UNL d 1 14.802 -3.342 -9.357 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 15.243 3.849 -11.162 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 15.078 2.892 -11.200 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 15.350 5.435 -13.288 0.00 0.00 0.273 C ATOM 37 O UNL d 1 15.221 5.317 -14.501 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 11.569 8.855 -10.430 0.00 0.00 0.014 C ATOM 39 C UNL d 1 12.156 10.092 -9.740 0.00 0.00 0.015 C ATOM 40 C UNL d 1 10.400 9.174 -11.367 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 14.817 8.092 -14.032 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 14.519 7.496 -14.747 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 13.196 9.657 -12.806 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 12.634 10.229 -12.268 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -5.8 2.127 3.282 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 14.474 2.762 -9.506 0.00 0.00 0.017 A ATOM 2 C UNL d 1 13.316 4.268 -11.739 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 12.476 3.471 -10.912 0.00 0.00 0.025 A ATOM 4 C UNL d 1 12.776 5.013 -12.857 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 15.265 3.615 -10.298 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 13.106 2.679 -9.885 0.00 0.00 0.089 A ATOM 7 C UNL d 1 14.689 4.290 -11.398 0.00 0.00 0.020 A ATOM 8 C UNL d 1 11.070 3.493 -11.167 0.00 0.00 0.051 A ATOM 9 C UNL d 1 11.392 4.943 -13.088 0.00 0.00 0.107 A ATOM 10 C UNL d 1 10.553 4.214 -12.249 0.00 0.00 0.113 A ATOM 11 C UNL d 1 16.751 3.848 -10.141 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 15.031 1.987 -8.341 0.00 0.00 0.017 A ATOM 13 C UNL d 1 15.357 2.587 -7.111 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 15.853 1.800 -6.049 0.00 0.00 0.020 A ATOM 15 C UNL d 1 15.172 4.043 -6.760 0.00 0.00 0.049 C ATOM 16 C UNL d 1 16.150 0.423 -6.128 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 15.898 -0.202 -7.383 0.00 0.00 0.025 A ATOM 18 C UNL d 1 16.683 -0.326 -5.011 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 15.264 0.587 -8.411 0.00 0.00 0.089 A ATOM 20 C UNL d 1 16.269 -1.576 -7.526 0.00 0.00 0.051 A ATOM 21 C UNL d 1 16.776 -2.294 -6.448 0.00 0.00 0.113 A ATOM 22 C UNL d 1 16.960 -1.688 -5.208 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 14.808 -0.115 -9.511 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 15.548 -0.330 -10.104 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 16.249 -2.247 -8.853 0.00 0.00 0.273 C ATOM 26 O UNL d 1 15.430 -3.096 -9.182 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 17.166 -3.604 -6.569 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 16.382 -4.132 -6.321 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 17.466 -2.539 -4.255 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 18.289 -2.190 -3.887 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 16.971 0.351 -3.663 0.00 0.00 0.014 C ATOM 32 C UNL d 1 17.607 1.741 -3.793 0.00 0.00 0.015 C ATOM 33 C UNL d 1 15.757 0.318 -2.729 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 12.297 1.737 -9.273 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 12.814 0.949 -9.037 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 10.100 2.879 -10.231 0.00 0.00 0.273 C ATOM 37 O UNL d 1 9.884 3.281 -9.095 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 13.676 5.885 -13.744 0.00 0.00 0.014 C ATOM 39 C UNL d 1 13.422 5.707 -15.246 0.00 0.00 0.015 C ATOM 40 C UNL d 1 13.684 7.349 -13.294 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 9.206 4.284 -12.494 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 8.806 4.557 -11.645 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 10.721 5.596 -14.094 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 11.327 6.133 -14.620 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -5.6 2.067 8.903 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 14.962 2.369 -8.255 0.00 0.00 0.017 A ATOM 2 C UNL d 1 16.000 0.873 -5.956 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 15.823 0.216 -7.206 0.00 0.00 0.025 A ATOM 4 C UNL d 1 16.498 0.159 -4.799 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 15.217 3.005 -7.026 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 15.224 0.971 -8.279 0.00 0.00 0.089 A ATOM 7 C UNL d 1 15.671 2.249 -5.922 0.00 0.00 0.020 A ATOM 8 C UNL d 1 16.229 -1.149 -7.308 0.00 0.00 0.051 A ATOM 9 C UNL d 1 16.823 -1.198 -4.954 0.00 0.00 0.107 A ATOM 10 C UNL d 1 16.710 -1.836 -6.187 0.00 0.00 0.113 A ATOM 11 C UNL d 1 14.981 4.467 -6.717 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 14.446 3.108 -9.461 0.00 0.00 0.017 A ATOM 13 C UNL d 1 15.231 4.018 -10.192 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 14.695 4.661 -11.329 0.00 0.00 0.020 A ATOM 15 C UNL d 1 16.676 4.359 -9.919 0.00 0.00 0.049 C ATOM 16 C UNL d 1 13.362 4.543 -11.777 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 12.520 3.682 -11.016 0.00 0.00 0.025 A ATOM 18 C UNL d 1 12.863 5.249 -12.936 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 13.121 2.930 -9.942 0.00 0.00 0.089 A ATOM 20 C UNL d 1 11.141 3.607 -11.388 0.00 0.00 0.051 A ATOM 21 C UNL d 1 10.665 4.283 -12.507 0.00 0.00 0.113 A ATOM 22 C UNL d 1 11.513 5.073 -13.280 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 12.338 1.928 -9.400 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 11.609 2.311 -8.885 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 10.145 2.914 -10.528 0.00 0.00 0.273 C ATOM 26 O UNL d 1 9.809 3.302 -9.416 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 9.341 4.249 -12.866 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 9.239 4.942 -13.548 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 10.883 5.666 -14.346 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 10.618 5.004 -14.999 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 13.767 6.190 -13.746 0.00 0.00 0.014 C ATOM 32 C UNL d 1 13.812 5.866 -15.245 0.00 0.00 0.015 C ATOM 33 C UNL d 1 13.481 7.665 -13.446 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 14.842 0.236 -9.388 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 14.218 0.745 -9.933 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 16.292 -1.848 -8.613 0.00 0.00 0.273 C ATOM 37 O UNL d 1 15.523 -2.735 -8.961 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 16.704 0.867 -3.453 0.00 0.00 0.014 C ATOM 39 C UNL d 1 17.605 2.104 -3.537 0.00 0.00 0.015 C ATOM 40 C UNL d 1 15.379 1.124 -2.728 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 17.143 -3.135 -6.264 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 17.241 -3.314 -7.220 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 17.318 -2.014 -3.964 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 16.630 -2.231 -3.321 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -5.5 2.438 9.483 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 14.356 4.209 -11.412 0.00 0.00 0.017 A ATOM 2 C UNL d 1 14.574 1.951 -9.556 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 13.424 2.787 -9.520 0.00 0.00 0.025 A ATOM 4 C UNL d 1 14.717 0.835 -8.644 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 15.445 3.321 -11.470 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 13.405 3.937 -10.390 0.00 0.00 0.089 A ATOM 7 C UNL d 1 15.548 2.270 -10.531 0.00 0.00 0.020 A ATOM 8 C UNL d 1 12.375 2.444 -8.612 0.00 0.00 0.051 A ATOM 9 C UNL d 1 13.674 0.590 -7.736 0.00 0.00 0.107 A ATOM 10 C UNL d 1 12.518 1.365 -7.732 0.00 0.00 0.113 A ATOM 11 C UNL d 1 16.614 3.410 -12.427 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 14.202 5.370 -12.360 0.00 0.00 0.017 A ATOM 13 C UNL d 1 15.018 6.514 -12.305 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 14.839 7.558 -13.238 0.00 0.00 0.020 A ATOM 15 C UNL d 1 16.163 6.739 -11.346 0.00 0.00 0.049 C ATOM 16 C UNL d 1 13.820 7.609 -14.213 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 12.932 6.497 -14.251 0.00 0.00 0.025 A ATOM 18 C UNL d 1 13.671 8.720 -15.128 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 13.214 5.381 -13.382 0.00 0.00 0.089 A ATOM 20 C UNL d 1 11.834 6.555 -15.167 0.00 0.00 0.051 A ATOM 21 C UNL d 1 11.697 7.623 -16.048 0.00 0.00 0.113 A ATOM 22 C UNL d 1 12.609 8.676 -16.044 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 12.489 4.230 -13.627 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 12.717 3.868 -14.499 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 10.738 5.552 -15.124 0.00 0.00 0.273 C ATOM 26 O UNL d 1 10.568 4.682 -15.971 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 10.637 7.715 -16.915 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 9.841 7.572 -16.367 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 12.327 9.644 -16.977 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 12.908 9.559 -17.745 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 14.619 9.928 -15.076 0.00 0.00 0.014 C ATOM 32 C UNL d 1 15.339 10.091 -13.731 0.00 0.00 0.015 C ATOM 33 C UNL d 1 15.558 9.976 -16.285 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 12.397 4.854 -10.150 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 12.181 4.880 -9.203 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 11.056 3.116 -8.657 0.00 0.00 0.273 C ATOM 37 O UNL d 1 10.644 3.891 -7.803 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 15.950 -0.078 -8.688 0.00 0.00 0.014 C ATOM 39 C UNL d 1 16.840 0.025 -7.444 0.00 0.00 0.015 C ATOM 40 C UNL d 1 15.587 -1.519 -9.063 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 11.513 0.990 -6.878 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 10.890 0.476 -7.427 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 13.647 -0.431 -6.815 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 12.753 -0.562 -6.473 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL