MODEL 1 REMARK VINA RESULT: -4.6 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 -0.835 -17.925 5.154 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -0.695 -20.851 5.047 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -0.976 -20.202 6.281 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -0.607 -22.294 4.964 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -0.631 -18.601 3.937 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -0.943 -18.760 6.300 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -0.520 -20.010 3.924 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -1.250 -21.018 7.420 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -0.829 -23.035 6.136 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -1.163 -22.413 7.336 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -0.437 -17.954 2.583 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -0.929 -16.424 5.244 0.00 0.00 0.017 A ATOM 13 C UNL d 1 0.202 -15.593 5.340 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 0.047 -14.191 5.397 0.00 0.00 0.020 A ATOM 15 C UNL d 1 1.640 -16.051 5.330 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -1.189 -13.512 5.457 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -2.355 -14.329 5.433 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -1.284 -12.071 5.540 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -2.178 -15.747 5.237 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -3.622 -13.681 5.580 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -3.710 -12.294 5.655 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -2.565 -11.502 5.615 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -3.329 -16.464 4.965 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -3.962 -16.373 5.696 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -4.869 -14.463 5.787 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -5.724 -14.635 4.926 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -4.910 -11.653 5.826 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -5.358 -11.704 4.959 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -2.831 -10.157 5.698 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -3.665 -9.945 5.258 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -0.026 -11.191 5.584 0.00 0.00 0.014 C ATOM 32 C UNL d 1 0.565 -11.025 6.990 0.00 0.00 0.015 C ATOM 33 C UNL d 1 1.006 -11.606 4.530 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -0.972 -18.176 7.555 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -1.586 -17.422 7.564 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -1.766 -20.443 8.684 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -1.104 -20.309 9.706 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -0.318 -23.001 3.632 0.00 0.00 0.014 C ATOM 39 C UNL d 1 1.000 -23.782 3.621 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -1.518 -23.818 3.141 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -1.458 -23.222 8.403 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -2.202 -22.782 8.859 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -0.795 -24.407 6.227 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -0.690 -24.807 5.355 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -4.5 0.222 9.100 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 -0.778 -16.432 5.282 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -1.029 -13.519 5.500 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -2.199 -14.329 5.464 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -1.121 -12.077 5.595 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 0.357 -15.609 5.393 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -2.024 -15.747 5.264 0.00 0.00 0.089 A ATOM 7 C UNL d 1 0.207 -14.205 5.448 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -3.465 -13.684 5.607 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -2.400 -11.503 5.672 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -3.549 -12.289 5.697 0.00 0.00 0.113 A ATOM 11 C UNL d 1 1.797 -16.075 5.389 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -0.687 -17.933 5.186 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -0.573 -18.613 3.960 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -0.468 -20.021 3.938 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -0.489 -17.971 2.596 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -0.556 -20.859 5.070 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -0.741 -20.205 6.322 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -0.466 -22.300 4.982 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -0.710 -18.763 6.338 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -0.923 -21.027 7.478 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -0.831 -22.413 7.391 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -0.586 -23.038 6.170 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -0.637 -18.179 7.589 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -1.428 -17.638 7.754 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -1.340 -20.445 8.782 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -0.585 -20.273 9.731 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -1.029 -23.222 8.481 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -1.664 -22.742 9.048 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -0.524 -24.407 6.263 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -0.376 -24.682 7.178 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -0.283 -23.006 3.631 0.00 0.00 0.014 C ATOM 32 C UNL d 1 0.993 -23.853 3.543 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -1.546 -23.754 3.194 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -3.177 -16.460 4.986 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -3.937 -16.071 5.452 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -4.714 -14.455 5.804 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -5.571 -14.618 4.943 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 0.138 -11.200 5.648 0.00 0.00 0.014 C ATOM 39 C UNL d 1 0.765 -11.105 7.044 0.00 0.00 0.015 C ATOM 40 C UNL d 1 1.142 -11.565 4.550 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -4.747 -11.647 5.874 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -4.511 -10.729 6.113 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -2.662 -10.157 5.778 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -1.885 -9.636 5.539 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -4.3 2.289 3.404 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 -1.556 -18.747 6.045 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -0.971 -21.522 5.302 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -0.306 -20.456 4.634 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -0.713 -22.902 4.949 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -2.142 -19.825 6.733 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -0.695 -19.109 4.972 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -1.879 -21.151 6.321 0.00 0.00 0.020 A ATOM 8 C UNL d 1 0.686 -20.790 3.662 0.00 0.00 0.051 A ATOM 9 C UNL d 1 0.231 -23.159 3.942 0.00 0.00 0.107 A ATOM 10 C UNL d 1 0.931 -22.126 3.323 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -3.126 -19.719 7.877 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -1.820 -17.310 6.410 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -1.026 -16.597 7.326 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -1.311 -15.243 7.607 0.00 0.00 0.020 A ATOM 15 C UNL d 1 0.197 -17.126 8.037 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -2.416 -14.524 7.104 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -3.281 -15.238 6.226 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -2.672 -13.143 7.449 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -2.897 -16.575 5.845 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -4.459 -14.569 5.766 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -4.699 -13.239 6.097 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -3.812 -12.532 6.905 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -3.618 -17.134 4.805 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -4.179 -16.461 4.385 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -5.526 -15.300 5.032 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -5.780 -15.136 3.845 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -5.835 -12.586 5.691 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -6.566 -13.007 6.185 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -4.199 -11.233 7.130 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -4.778 -10.921 6.422 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -1.748 -12.378 8.409 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -1.026 -11.192 7.758 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -2.449 -12.023 9.724 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -0.214 -18.118 4.135 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 0.746 -18.211 4.016 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 1.582 -19.764 3.079 0.00 0.00 0.273 C ATOM 37 O UNL d 1 1.607 -19.460 1.893 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -1.418 -24.057 5.676 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -1.091 -24.136 7.171 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -2.920 -24.096 5.375 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 1.903 -22.477 2.422 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 2.705 -22.000 2.713 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 0.600 -24.407 3.498 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -0.054 -24.760 2.881 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -4.3 2.279 9.338 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 -1.829 -17.296 6.396 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -2.411 -14.503 7.073 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -3.284 -15.217 6.205 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -2.665 -13.120 7.416 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -1.028 -16.584 7.308 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -2.904 -16.557 5.830 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -1.304 -15.225 7.578 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -4.462 -14.553 5.746 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -3.812 -12.509 6.883 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -4.704 -13.215 6.080 0.00 0.00 0.113 A ATOM 11 C UNL d 1 0.200 -17.115 8.015 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -1.569 -18.736 6.038 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -2.162 -19.811 6.724 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -1.897 -21.139 6.323 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -3.147 -19.700 7.863 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -0.988 -21.516 5.312 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -0.317 -20.452 4.644 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -0.738 -22.897 4.963 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -0.703 -19.102 4.973 0.00 0.00 0.089 A ATOM 20 C UNL d 1 0.676 -20.799 3.674 0.00 0.00 0.051 A ATOM 21 C UNL d 1 0.910 -22.129 3.337 0.00 0.00 0.113 A ATOM 22 C UNL d 1 0.202 -23.158 3.954 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -0.219 -18.117 4.132 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 0.438 -18.489 3.521 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 1.577 -19.772 3.089 0.00 0.00 0.273 C ATOM 26 O UNL d 1 1.569 -19.441 1.910 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 1.876 -22.487 2.433 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 2.716 -22.475 2.932 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 0.554 -24.407 3.503 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -0.140 -25.050 3.700 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -1.449 -24.045 5.695 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -1.088 -24.147 7.182 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -2.958 -24.053 5.429 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -3.636 -17.122 4.800 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -3.280 -16.843 3.939 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -5.534 -15.279 5.026 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -5.807 -15.116 3.843 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -1.735 -12.349 8.364 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -1.047 -11.146 7.710 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -2.417 -12.016 9.695 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -5.845 -12.566 5.686 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -5.547 -11.684 5.388 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -4.204 -11.212 7.118 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -4.310 -11.051 8.064 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -4.2 1.790 3.033 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 -1.177 -18.134 5.888 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -1.071 -21.051 5.617 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -0.373 -20.229 4.689 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -1.049 -22.495 5.502 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -1.796 -18.976 6.829 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -0.531 -18.801 4.810 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -1.770 -20.378 6.646 0.00 0.00 0.020 A ATOM 8 C UNL d 1 0.419 -20.872 3.689 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -0.297 -23.060 4.458 0.00 0.00 0.107 A ATOM 10 C UNL d 1 0.438 -22.267 3.581 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -2.587 -18.528 8.039 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -1.197 -16.632 6.004 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -0.077 -15.884 6.413 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -0.153 -14.476 6.479 0.00 0.00 0.020 A ATOM 15 C UNL d 1 1.284 -16.441 6.751 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -1.318 -13.713 6.248 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -2.488 -14.446 5.900 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -1.340 -12.271 6.356 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -2.357 -15.869 5.705 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -3.707 -13.714 5.745 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -3.724 -12.326 5.845 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -2.559 -11.615 6.124 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -3.443 -16.499 5.126 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -3.144 -17.167 4.487 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -5.013 -14.410 5.602 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -5.566 -14.622 4.529 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -4.885 -11.606 5.729 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -4.626 -10.672 5.856 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -2.752 -10.257 6.185 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -3.082 -9.997 7.056 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -0.082 -11.482 6.748 0.00 0.00 0.014 C ATOM 32 C UNL d 1 0.419 -10.532 5.652 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -0.222 -10.815 8.120 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -0.047 -18.051 3.752 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -0.741 -17.920 3.085 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 1.351 -20.109 2.825 0.00 0.00 0.273 C ATOM 37 O UNL d 1 1.274 -20.054 1.603 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -1.789 -23.387 6.508 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -2.936 -24.195 5.890 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -0.825 -24.234 7.345 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 1.218 -22.911 2.656 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 0.850 -23.815 2.596 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -0.161 -24.407 4.217 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 0.188 -24.564 3.330 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -4.2 1.782 9.361 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 -16.641 6.055 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -1.287 -13.721 6.288 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -2.455 -14.451 5.932 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -1.313 -12.277 6.398 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -0.047 -15.895 6.475 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -2.320 -15.875 5.742 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -0.122 -14.484 6.531 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -3.674 -13.727 5.768 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -2.533 -11.621 6.165 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -3.695 -12.331 5.874 0.00 0.00 0.113 A ATOM 11 C UNL d 1 1.315 -16.454 6.823 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -1.141 -18.142 5.941 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -1.718 -18.989 6.905 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -1.685 -20.390 6.727 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -2.459 -18.546 8.143 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -1.026 -21.059 5.674 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -0.371 -20.232 4.718 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -1.005 -22.501 5.559 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -0.532 -18.804 4.842 0.00 0.00 0.089 A ATOM 20 C UNL d 1 0.381 -20.878 3.687 0.00 0.00 0.051 A ATOM 21 C UNL d 1 0.395 -22.265 3.576 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -0.301 -23.062 4.482 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -0.101 -18.055 3.762 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -0.134 -18.587 2.949 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 1.272 -20.106 2.781 0.00 0.00 0.273 C ATOM 26 O UNL d 1 1.112 -20.017 1.570 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 1.132 -22.908 2.614 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 0.871 -22.494 1.768 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -0.183 -24.407 4.227 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 0.132 -24.877 5.010 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -1.697 -23.394 6.600 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -2.860 -24.218 6.033 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -0.694 -24.224 7.407 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -3.405 -16.507 5.159 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -3.944 -15.868 4.663 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -4.977 -14.417 5.618 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -5.556 -14.579 4.551 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -0.060 -11.484 6.795 0.00 0.00 0.014 C ATOM 39 C UNL d 1 0.460 -10.558 5.690 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -0.222 -10.790 8.151 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -4.858 -11.613 5.760 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -4.892 -11.054 6.560 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -2.732 -10.262 6.241 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -2.147 -9.865 6.899 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -3.9 1.255 9.016 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 -0.661 -16.712 5.539 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -0.253 -13.813 5.689 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -1.564 -14.333 5.504 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -0.017 -12.386 5.755 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 0.611 -16.168 5.794 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -1.700 -15.761 5.345 0.00 0.00 0.089 A ATOM 7 C UNL d 1 0.786 -14.765 5.812 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -2.652 -13.409 5.467 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -1.126 -11.530 5.652 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -2.420 -12.030 5.529 0.00 0.00 0.113 A ATOM 11 C UNL d 1 1.890 -16.951 5.990 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -0.912 -18.196 5.472 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -0.474 -18.996 4.401 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -0.719 -20.387 4.410 0.00 0.00 0.020 A ATOM 15 C UNL d 1 0.320 -18.521 3.208 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -1.469 -21.073 5.388 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -1.986 -20.280 6.452 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -1.709 -22.498 5.330 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -1.610 -18.888 6.498 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -2.824 -20.927 7.415 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -3.048 -22.299 7.358 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -2.485 -23.075 6.347 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -1.918 -18.221 7.669 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -2.651 -17.600 7.520 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -3.583 -20.146 8.427 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -3.432 -20.258 9.637 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -3.871 -22.936 8.252 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -3.427 -22.851 9.119 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -2.805 -24.407 6.441 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -3.682 -24.575 6.070 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -1.165 -23.351 4.173 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -0.110 -24.378 4.605 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -2.287 -23.947 3.318 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -2.942 -16.201 4.921 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -3.291 -16.870 5.533 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -4.062 -13.864 5.500 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -4.866 -13.564 6.374 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 1.394 -11.819 5.969 0.00 0.00 0.014 C ATOM 39 C UNL d 1 1.924 -11.016 4.776 0.00 0.00 0.015 C ATOM 40 C UNL d 1 1.523 -11.084 7.307 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -3.447 -11.123 5.535 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -4.263 -11.660 5.500 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -1.078 -10.157 5.707 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -0.236 -9.857 6.074 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -3.8 1.215 1.485 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 -0.902 -18.241 5.832 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -1.429 -21.121 5.992 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -1.724 -20.285 7.105 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -1.667 -22.548 6.044 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -0.690 -19.084 4.725 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -1.362 -18.892 7.010 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -0.906 -20.475 4.847 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -2.339 -20.884 8.247 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -2.218 -23.081 7.221 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -2.566 -22.264 8.294 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -0.162 -18.658 3.373 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -0.658 -16.756 5.781 0.00 0.00 0.017 A ATOM 13 C UNL d 1 0.630 -16.192 5.822 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 0.793 -14.792 5.746 0.00 0.00 0.020 A ATOM 15 C UNL d 1 1.930 -16.958 5.884 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -0.260 -13.852 5.718 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -1.579 -14.388 5.745 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -0.030 -12.425 5.665 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -1.724 -15.821 5.685 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -2.669 -13.463 5.807 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -2.444 -12.091 5.751 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -1.152 -11.581 5.661 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -3.006 -16.286 5.458 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -3.274 -16.896 6.166 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -4.060 -13.924 6.059 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -4.966 -13.857 5.238 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -3.471 -11.185 5.837 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -3.680 -11.120 6.790 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -1.110 -10.209 5.614 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -0.698 -9.851 6.412 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 1.393 -11.847 5.653 0.00 0.00 0.014 C ATOM 32 C UNL d 1 1.765 -11.150 4.338 0.00 0.00 0.015 C ATOM 33 C UNL d 1 1.684 -11.003 6.898 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -1.433 -18.172 8.190 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -2.359 -18.046 8.454 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -2.882 -20.066 9.357 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -4.058 -20.057 9.699 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -1.363 -23.452 4.841 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -0.147 -24.364 5.045 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -2.610 -24.196 4.350 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -3.188 -22.859 9.361 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -4.020 -22.360 9.482 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -2.516 -24.407 7.430 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -2.759 -24.564 8.351 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -3.7 2.600 3.945 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 -3.140 -17.961 7.637 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -4.105 -20.717 7.890 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -3.062 -20.415 6.970 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -4.612 -22.067 8.028 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -4.119 -18.306 8.587 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -2.686 -19.031 6.817 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -4.600 -19.633 8.652 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -2.473 -21.497 6.247 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -4.027 -23.074 7.243 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -2.966 -22.799 6.384 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -4.801 -17.355 9.546 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -2.608 -16.559 7.491 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -1.323 -16.182 7.919 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -0.874 -14.856 7.732 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -0.292 -17.096 8.538 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -1.653 -13.801 7.211 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -2.985 -14.134 6.831 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -1.146 -12.454 7.066 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -3.379 -15.520 6.903 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -3.831 -13.072 6.382 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -3.338 -11.778 6.239 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -2.015 -11.478 6.555 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -4.578 -15.836 6.293 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -4.744 -15.236 5.546 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -5.289 -13.280 6.176 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -5.795 -13.586 5.103 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -4.138 -10.738 5.838 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -4.380 -10.266 6.659 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -1.694 -10.158 6.354 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -2.283 -9.758 5.700 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 0.285 -12.092 7.491 0.00 0.00 0.014 C ATOM 32 C UNL d 1 1.187 -11.665 6.327 0.00 0.00 0.015 C ATOM 33 C UNL d 1 0.307 -11.118 8.673 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -1.855 -18.750 5.747 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -1.702 -19.551 5.218 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -1.243 -21.315 5.441 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -1.230 -21.123 4.231 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -5.728 -22.401 9.028 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -7.137 -22.320 8.431 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -5.456 -23.708 9.780 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -2.395 -23.862 5.732 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -3.133 -24.302 5.266 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -4.381 -24.402 7.262 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -5.066 -24.585 6.606 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL