MODEL 1 REMARK VINA RESULT: -5.1 0.000 0.000 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 -4.569 -4.289 3.064 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -3.610 -5.218 5.674 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -2.697 -4.636 4.752 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -3.165 -5.698 6.966 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -5.457 -4.803 4.026 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -3.199 -4.279 3.448 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -4.960 -5.288 5.257 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -1.342 -4.462 5.171 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -1.807 -5.550 7.291 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -0.916 -4.928 6.420 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -6.951 -4.969 3.856 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -5.027 -3.788 1.720 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -5.822 -2.637 1.566 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -6.198 -2.204 0.276 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -6.293 -1.731 2.678 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -5.918 -2.890 -0.925 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -5.174 -4.098 -0.798 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -6.354 -2.410 -2.218 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -4.682 -4.450 0.511 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -4.947 -4.865 -1.984 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -5.363 -4.398 -3.227 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -6.035 -3.184 -3.346 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -3.760 -5.480 0.550 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -3.523 -5.685 1.470 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -4.377 -6.237 -1.919 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -4.824 -7.135 -1.216 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -5.182 -5.129 -4.373 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -4.293 -4.887 -4.698 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -6.372 -2.872 -4.640 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -7.316 -3.012 -4.792 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -7.170 -1.117 -2.354 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -8.105 -0.848 -1.167 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -6.294 0.083 -2.728 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -2.241 -3.953 2.505 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -2.222 -4.618 1.797 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -0.376 -3.671 4.374 0.00 0.00 0.273 C ATOM 37 O UNL d 1 0.254 -2.712 4.802 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -4.150 -6.314 7.970 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -5.129 -5.302 8.575 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -4.831 -7.568 7.413 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 0.368 -4.741 6.863 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 0.461 -5.334 7.634 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -1.226 -5.939 8.475 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -1.892 -6.268 9.093 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -5.1 0.017 8.976 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 -5.030 -3.787 1.728 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -5.912 -2.888 -0.919 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -5.166 -4.093 -0.794 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -6.351 -2.411 -2.214 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -5.829 -2.639 1.577 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -4.678 -4.445 0.517 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -6.198 -2.203 0.285 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -4.935 -4.863 -1.975 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -6.037 -3.187 -3.342 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -5.360 -4.398 -3.225 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -6.303 -1.734 2.693 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -4.573 -4.288 3.073 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -5.457 -4.812 4.033 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -4.962 -5.288 5.267 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -6.947 -4.985 3.863 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -3.618 -5.209 5.688 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -2.706 -4.619 4.766 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -3.174 -5.691 6.977 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -3.206 -4.265 3.460 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -1.353 -4.442 5.193 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -0.928 -4.912 6.432 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -1.816 -5.544 7.300 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -2.247 -3.937 2.519 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -2.624 -3.344 1.847 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -0.388 -3.643 4.393 0.00 0.00 0.273 C ATOM 26 O UNL d 1 0.231 -2.678 4.824 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 0.357 -4.728 6.875 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 0.276 -4.204 7.696 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -1.234 -5.947 8.477 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -1.874 -6.407 9.036 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -4.160 -6.312 7.978 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -5.141 -5.302 8.586 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -4.840 -7.565 7.418 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -3.757 -5.477 0.557 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -3.060 -5.335 -0.106 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -4.367 -6.230 -1.914 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -4.812 -7.135 -1.219 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -7.167 -1.118 -2.353 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -8.101 -0.848 -1.168 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -6.289 0.081 -2.726 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -5.185 -5.133 -4.369 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -6.071 -5.181 -4.779 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -6.388 -2.884 -4.637 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -7.327 -2.663 -4.696 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -4.8 1.141 1.672 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 -5.229 -3.517 2.630 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -4.303 -4.863 5.065 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -3.355 -4.326 4.150 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -3.877 -5.543 6.270 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -6.140 -3.995 3.591 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -3.858 -3.756 2.924 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -5.666 -4.682 4.731 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -1.972 -4.406 4.495 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -2.498 -5.639 6.519 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -1.564 -5.066 5.660 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -7.648 -3.914 3.503 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -5.668 -2.807 1.377 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -6.300 -1.550 1.394 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -6.666 -0.925 0.182 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -6.595 -0.724 2.622 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -6.533 -1.499 -1.100 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -5.959 -2.802 -1.148 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -6.950 -0.819 -2.307 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -5.468 -3.366 0.086 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -5.890 -3.451 -2.421 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -6.287 -2.791 -3.580 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -6.789 -1.493 -3.528 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -4.698 -4.507 -0.040 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -5.253 -5.299 0.052 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -5.515 -4.884 -2.538 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -4.563 -5.295 -3.190 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -6.257 -3.403 -4.807 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -6.772 -4.226 -4.700 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -7.131 -0.992 -4.760 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -7.697 -0.214 -4.668 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -7.583 0.579 -2.255 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -7.434 1.374 -3.558 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -9.018 0.543 -1.719 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -2.907 -3.476 1.958 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -2.048 -3.290 2.373 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -0.933 -3.687 3.721 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -0.094 -4.231 3.014 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -4.896 -6.112 7.268 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -4.906 -7.643 7.335 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -4.793 -5.440 8.641 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -0.246 -5.125 6.035 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -0.163 -5.955 6.543 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -1.929 -6.239 7.617 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -2.367 -5.956 8.430 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -4.8 1.799 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 -4.993 -3.804 1.545 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -5.863 -2.750 -1.049 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -6.300 -2.123 0.151 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -6.286 -2.260 -2.345 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -4.522 -4.355 0.339 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -5.919 -2.734 1.401 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -4.997 -3.857 -0.896 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -7.102 -0.946 0.039 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -7.123 -1.133 -2.381 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -7.509 -0.477 -1.215 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -3.571 -5.524 0.208 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -4.555 -4.309 2.894 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -5.447 -4.867 3.827 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -4.969 -5.345 5.067 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -6.928 -5.079 3.619 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -3.638 -5.235 5.520 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -2.721 -4.610 4.628 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -3.212 -5.721 6.815 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -3.198 -4.253 3.314 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -1.383 -4.402 5.089 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -0.975 -4.875 6.333 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -1.866 -5.541 7.172 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -2.227 -3.889 2.400 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -1.439 -3.556 2.861 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -0.421 -3.568 4.321 0.00 0.00 0.273 C ATOM 26 O UNL d 1 0.161 -2.591 4.778 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 0.294 -4.662 6.808 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 0.209 -4.665 7.782 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -1.301 -5.942 8.357 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -1.984 -6.169 9.003 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -4.204 -6.379 7.784 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -5.200 -5.396 8.412 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -4.867 -7.620 7.178 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -6.562 -2.249 2.527 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -6.902 -2.983 3.066 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -7.417 -0.104 1.217 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -8.357 -0.301 1.977 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -5.806 -2.924 -3.643 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -5.850 -4.455 -3.607 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -6.478 -2.321 -4.881 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -8.246 0.671 -1.354 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -8.176 1.125 -0.492 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -7.603 -0.537 -3.524 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -8.432 -0.074 -3.348 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -4.8 1.801 3.063 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 -4.567 -4.315 2.896 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -3.653 -5.254 5.519 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -2.736 -4.615 4.638 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -3.229 -5.740 6.816 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -5.462 -4.886 3.819 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -3.212 -4.254 3.325 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -4.984 -5.374 5.056 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -1.404 -4.393 5.104 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -1.889 -5.542 7.187 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -0.998 -4.865 6.357 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -6.942 -5.112 3.598 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -5.004 -3.807 1.548 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -4.539 -4.354 0.338 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -5.006 -3.848 -0.894 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -3.591 -5.522 0.202 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -5.866 -2.740 -1.043 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -6.301 -2.117 0.162 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -6.291 -2.250 -2.336 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -5.923 -2.732 1.411 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -7.103 -0.938 0.047 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -7.514 -0.473 -1.198 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -7.133 -1.127 -2.367 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -6.569 -2.253 2.536 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -6.184 -2.645 3.337 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -7.418 -0.100 1.234 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -8.362 -0.302 1.988 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -8.258 0.671 -1.334 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -8.237 0.882 -2.288 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -7.626 -0.538 -3.506 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -7.953 0.352 -3.317 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -5.809 -2.911 -3.636 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -5.846 -4.444 -3.601 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -6.481 -2.309 -4.874 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -2.239 -3.869 2.420 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -1.689 -4.630 2.169 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -0.448 -3.545 4.353 0.00 0.00 0.273 C ATOM 37 O UNL d 1 0.127 -2.570 4.820 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -4.217 -6.418 7.776 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -5.213 -5.449 8.421 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -4.879 -7.648 7.147 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 0.262 -4.632 6.845 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 0.865 -4.860 6.111 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -1.330 -5.929 8.382 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -1.898 -5.682 9.124 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -4.6 3.471 6.193 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 -4.269 -5.252 1.276 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -2.437 -7.264 0.187 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -1.991 -6.383 1.211 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -1.552 -8.260 -0.380 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -4.699 -6.185 0.315 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -2.901 -5.353 1.649 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -3.781 -7.112 -0.228 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -0.670 -6.565 1.722 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -0.245 -8.346 0.128 0.00 0.00 0.107 A ATOM 10 C UNL d 1 0.183 -7.528 1.171 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -6.085 -6.267 -0.286 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -5.187 -4.215 1.870 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -5.727 -4.326 3.164 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -6.562 -3.307 3.673 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -5.453 -5.440 4.145 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -7.000 -2.179 2.947 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -6.527 -2.072 1.608 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -7.878 -1.179 3.515 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -5.568 -3.049 1.154 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -7.020 -0.988 0.815 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -7.861 -0.026 1.366 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -8.267 -0.108 2.696 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -4.947 -2.767 -0.049 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -4.164 -3.331 -0.164 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -6.760 -0.920 -0.647 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -7.636 -0.853 -1.500 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -8.370 1.005 0.618 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -8.999 0.589 -0.004 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -9.092 0.922 3.077 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -9.732 1.123 2.381 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -8.402 -1.303 4.953 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -8.198 -0.038 5.796 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -9.832 -1.850 5.003 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -2.351 -4.371 2.455 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -2.431 -4.619 3.392 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -0.198 -5.849 2.931 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -0.529 -6.130 4.076 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -2.032 -9.223 -1.476 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -3.506 -9.041 -1.854 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -1.088 -9.240 -2.682 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 1.441 -7.750 1.667 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 1.466 -8.702 1.883 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 0.713 -9.239 -0.289 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 0.816 -9.210 -1.249 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -4.5 3.431 7.224 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 -5.134 -4.070 1.892 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -6.881 -1.981 2.978 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -6.548 -1.976 1.594 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -7.731 -0.956 3.546 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -5.541 -4.087 3.239 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -5.613 -2.971 1.128 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -6.344 -3.040 3.746 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -7.144 -0.977 0.765 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -8.236 0.032 2.685 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -7.965 0.013 1.319 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -5.138 -5.112 4.276 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -4.252 -5.136 1.297 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -4.717 -6.075 0.359 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -3.832 -7.035 -0.181 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -6.114 -6.142 -0.210 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -2.487 -7.209 0.208 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -2.003 -6.317 1.208 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -1.635 -8.228 -0.363 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -2.880 -5.259 1.647 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -0.672 -6.521 1.690 0.00 0.00 0.051 A ATOM 21 C UNL d 1 0.146 -7.499 1.134 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -0.318 -8.325 0.112 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -2.293 -4.274 2.419 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -1.924 -3.577 1.852 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -0.160 -5.788 2.878 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -0.484 -6.038 4.033 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 1.416 -7.732 1.599 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 1.982 -7.075 1.148 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 0.617 -9.232 -0.322 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 1.512 -8.911 -0.148 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -2.162 -9.201 -1.430 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -3.651 -9.019 -1.750 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -1.267 -9.234 -2.673 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -5.126 -2.782 -0.153 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -5.066 -1.834 -0.357 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -7.036 -1.025 -0.711 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -7.388 -1.973 -1.402 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -8.105 -0.964 5.035 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -8.052 0.419 5.692 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -9.414 -1.716 5.296 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -8.581 0.960 0.542 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -9.482 1.045 0.911 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -9.063 1.065 3.059 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -9.355 1.569 2.288 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -4.3 5.352 8.345 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 -7.188 -1.734 3.547 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -5.255 -3.548 2.295 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -5.518 -3.649 3.690 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -4.296 -4.421 1.650 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -6.958 -1.709 2.159 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -6.408 -2.675 4.274 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -5.984 -2.562 1.591 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -4.871 -4.692 4.420 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -3.650 -5.387 2.440 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -3.944 -5.533 3.793 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -7.616 -0.777 1.166 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -8.185 -0.829 4.222 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -9.497 -1.234 4.527 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -10.377 -0.345 5.183 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -10.084 -2.601 4.273 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -10.087 0.999 5.500 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -8.789 1.462 5.141 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -11.041 1.871 6.151 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -7.860 0.502 4.597 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -8.491 2.842 5.367 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -9.409 3.677 5.998 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -10.653 3.196 6.401 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -6.547 0.925 4.501 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -5.978 0.193 4.210 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -7.253 3.464 4.827 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -7.127 4.662 4.601 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -9.157 5.010 6.199 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -9.872 5.483 5.729 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -11.434 4.149 7.008 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -10.911 4.677 7.627 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -12.447 1.376 6.523 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -12.806 0.016 5.912 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -12.707 1.459 8.030 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -6.443 -2.649 5.657 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -6.629 -1.750 5.975 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -5.247 -5.014 5.816 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -4.531 -4.819 6.790 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -4.018 -4.326 0.143 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -5.211 -4.730 -0.731 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -3.403 -2.978 -0.245 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -3.337 -6.566 4.460 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -2.932 -6.156 5.249 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -2.727 -6.298 1.983 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -2.573 -6.990 2.639 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -4.1 5.119 7.370 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 -8.099 -0.908 3.679 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -9.591 0.795 5.542 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -8.431 1.303 4.894 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -10.342 1.607 6.477 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -9.290 -1.354 4.280 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -7.681 0.398 4.058 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -9.962 -0.530 5.212 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -8.076 2.666 5.130 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -9.903 2.921 6.708 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -8.804 3.448 6.035 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -9.928 -2.713 4.088 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -7.316 -1.748 2.705 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -6.366 -2.702 3.112 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -5.682 -3.476 2.149 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -6.018 -3.052 4.539 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -5.798 -3.321 0.751 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -6.701 -2.315 0.305 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -5.050 -4.128 -0.188 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -7.490 -1.630 1.300 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -6.779 -2.070 -1.102 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -6.062 -2.852 -2.003 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -5.229 -3.875 -1.557 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -8.525 -0.852 0.815 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -8.554 -0.897 -0.156 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -7.521 -0.901 -1.644 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -7.128 -0.207 -2.574 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -6.098 -2.617 -3.354 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -5.264 -2.987 -3.704 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -4.599 -4.548 -2.576 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -4.589 -4.015 -3.382 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -4.064 -5.202 0.294 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -4.186 -6.535 -0.456 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -2.628 -4.674 0.374 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -6.437 0.848 3.651 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -5.877 1.039 4.422 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -7.024 3.345 4.337 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -6.794 4.548 4.377 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -11.603 1.068 7.168 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -11.907 1.742 8.510 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -12.806 1.023 6.219 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -8.509 4.769 6.251 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -7.535 4.804 6.326 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -10.507 3.823 7.552 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -10.430 4.722 7.206 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL