MODEL 1 REMARK VINA RESULT: -7.0 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 -17.699 20.522 -27.897 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -19.867 20.351 -25.931 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -18.531 20.058 -25.538 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -20.961 20.263 -24.987 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -19.018 20.875 -28.235 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -17.515 20.068 -26.562 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -20.051 20.736 -27.280 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -18.289 19.755 -24.163 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -20.661 19.901 -23.663 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -19.350 19.670 -23.254 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -19.493 21.342 -29.593 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -16.557 20.614 -28.876 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -15.461 21.476 -28.690 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -14.410 21.497 -29.633 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -15.240 22.386 -27.506 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -14.389 20.771 -30.843 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -15.519 19.940 -31.095 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -13.294 20.854 -31.784 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -16.515 19.828 -30.058 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -15.572 19.257 -32.350 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -14.514 19.335 -33.251 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -13.387 20.102 -32.966 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -17.453 18.827 -30.233 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -17.386 18.455 -31.128 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -16.803 18.549 -32.793 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -17.067 17.387 -32.509 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -14.556 18.713 -34.473 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -15.494 18.475 -34.611 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -12.439 20.067 -33.959 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -12.654 19.388 -34.613 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -12.084 21.762 -31.520 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -10.781 20.996 -31.257 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -11.946 22.862 -32.578 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -16.290 19.540 -26.196 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -15.820 20.152 -25.605 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -16.915 19.655 -23.618 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -16.229 18.641 -23.651 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -22.402 20.592 -25.402 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -23.369 19.410 -25.263 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -22.911 21.880 -24.747 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -19.143 19.419 -21.922 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -18.365 19.958 -21.679 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -21.576 19.784 -22.644 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -21.215 19.263 -21.916 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -7.0 0.065 9.533 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 -16.595 20.597 -28.882 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -14.438 20.739 -30.862 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -15.555 19.889 -31.094 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -13.350 20.821 -31.815 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -15.512 21.481 -28.719 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -16.544 19.786 -30.049 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -14.463 21.492 -29.665 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -15.613 19.182 -32.333 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -13.443 20.053 -32.987 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -14.559 19.263 -33.251 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -15.298 22.417 -27.549 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -17.729 20.510 -27.895 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -19.053 20.858 -28.220 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -20.076 20.731 -27.255 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -19.539 21.323 -29.572 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -19.881 20.354 -25.910 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -18.540 20.061 -25.528 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -20.967 20.265 -24.959 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -17.532 20.065 -26.560 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -18.292 19.761 -24.152 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -19.341 19.672 -23.241 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -20.656 19.899 -23.640 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -16.306 19.533 -26.204 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -16.145 18.706 -26.688 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -16.908 19.660 -23.620 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -16.227 18.642 -23.663 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -19.125 19.414 -21.911 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -18.841 18.479 -21.871 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -21.564 19.769 -22.618 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -21.855 20.636 -22.306 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -22.411 20.597 -25.365 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -23.374 19.410 -25.248 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -22.923 21.872 -24.688 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -17.474 18.772 -30.202 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -17.040 17.958 -30.507 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -16.830 18.453 -32.758 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -17.012 17.252 -32.594 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -12.149 21.747 -31.577 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -10.831 21.001 -31.344 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -12.050 22.847 -32.639 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -14.605 18.626 -34.464 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -15.489 18.832 -34.827 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -12.508 20.025 -33.995 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -12.935 19.957 -34.859 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -7.0 3.530 6.875 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 -16.591 21.074 -29.336 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -14.551 21.153 -27.232 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -15.924 21.029 -26.881 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -13.521 21.208 -26.216 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -15.221 21.125 -29.651 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -16.894 21.086 -27.946 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -14.262 21.211 -28.616 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -16.250 20.875 -25.499 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -13.917 21.111 -24.872 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -15.252 20.930 -24.519 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -14.630 21.170 -31.043 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -17.665 21.016 -30.390 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -17.786 19.947 -31.297 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -18.831 19.940 -32.247 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -16.915 18.715 -31.335 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -19.758 20.986 -32.443 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -19.620 22.115 -31.586 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -20.793 20.932 -33.452 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -18.635 22.044 -30.535 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -20.485 23.231 -31.814 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -21.483 23.174 -32.782 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -21.649 22.039 -33.572 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -18.705 23.040 -29.578 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -19.250 22.748 -28.828 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -20.271 24.529 -31.121 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -19.291 25.245 -31.289 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -22.305 24.241 -33.038 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -22.389 24.714 -32.187 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -22.679 22.149 -34.474 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -22.532 22.893 -35.073 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -20.932 19.722 -34.387 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -19.666 18.860 -34.474 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -22.204 18.917 -34.105 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -18.214 21.213 -27.549 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -18.268 21.336 -26.587 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -17.619 20.519 -25.057 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -17.906 19.494 -24.451 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -12.037 21.328 -26.589 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -11.370 22.606 -26.066 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -11.254 20.052 -26.263 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -15.531 20.747 -23.190 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -14.732 21.052 -22.717 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -13.068 21.133 -23.790 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -13.083 20.287 -23.324 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -7.0 3.535 7.469 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 -17.604 21.008 -30.373 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -19.700 20.951 -32.422 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -19.583 22.078 -31.562 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -20.732 20.887 -33.436 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -17.702 19.942 -31.285 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -18.595 22.019 -30.512 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -18.752 19.918 -32.231 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -20.461 23.182 -31.783 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -21.601 21.983 -33.559 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -21.459 23.116 -32.763 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -16.808 18.722 -31.326 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -16.531 21.079 -29.318 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -15.160 21.135 -29.628 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -14.203 21.225 -28.593 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -14.566 21.168 -31.016 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -14.493 21.176 -27.213 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -15.868 21.050 -26.865 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -13.466 21.247 -26.197 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -16.838 21.097 -27.931 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -16.192 20.909 -25.479 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -15.201 20.983 -24.504 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -13.866 21.169 -24.854 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -18.157 21.228 -27.538 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -18.253 20.995 -26.599 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -17.566 20.553 -25.038 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -18.359 21.348 -24.548 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -15.483 20.822 -23.171 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -14.906 20.093 -22.870 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -13.022 21.222 -23.772 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -13.230 20.518 -23.141 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -11.981 21.366 -26.572 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -11.294 22.607 -25.989 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -11.215 20.064 -26.318 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -18.679 23.012 -29.553 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -19.417 22.836 -28.946 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -20.272 24.478 -31.091 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -19.306 25.214 -31.251 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -20.854 19.679 -34.376 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -19.573 18.842 -34.474 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -22.108 18.848 -34.086 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -22.290 24.175 -33.021 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -22.541 24.079 -33.961 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -22.623 22.088 -34.474 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -23.483 22.047 -34.036 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -6.3 1.960 9.246 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 -16.640 20.693 -28.922 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -14.288 20.774 -30.671 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -15.390 19.938 -31.005 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -13.107 20.826 -31.507 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -15.565 21.562 -28.659 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -16.483 19.864 -30.067 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -14.424 21.544 -29.492 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -15.331 19.213 -32.235 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -13.091 20.042 -32.673 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -14.187 19.266 -33.041 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -15.456 22.511 -27.486 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -17.871 20.637 -28.056 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -17.828 20.304 -26.690 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -19.015 20.293 -25.926 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -16.583 19.996 -25.892 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -20.312 20.509 -26.438 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -20.398 20.781 -27.833 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -21.497 20.460 -25.609 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -19.165 20.923 -28.568 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -21.703 20.918 -28.403 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -22.840 20.875 -27.602 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -22.739 20.671 -26.227 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -19.283 21.433 -29.847 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -19.446 20.716 -30.482 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -21.900 20.983 -29.875 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -22.423 21.925 -30.459 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -24.102 20.975 -28.129 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -23.989 21.430 -28.987 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -23.954 20.658 -25.588 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -24.203 19.756 -25.344 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -21.405 20.150 -24.107 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -22.223 21.104 -23.228 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -21.661 18.669 -23.807 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -17.409 18.863 -30.302 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -18.236 19.240 -30.645 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -16.511 18.497 -32.774 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -16.694 17.290 -32.673 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -11.922 21.736 -31.158 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -10.689 20.978 -30.653 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -11.610 22.732 -32.280 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -14.119 18.612 -34.243 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -13.256 18.154 -34.236 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -12.058 19.985 -33.578 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -11.627 20.846 -33.662 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -6.3 1.877 3.260 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 -17.831 20.613 -27.909 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -20.235 20.474 -26.236 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -20.355 20.765 -27.623 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -21.402 20.411 -25.381 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -17.754 20.257 -26.550 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -19.138 20.913 -28.384 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -18.924 20.246 -25.757 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -21.669 20.912 -28.165 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -22.660 20.625 -25.967 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -22.794 20.852 -27.335 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -16.488 19.937 -25.786 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -16.620 20.678 -28.802 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -15.535 21.537 -28.554 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -14.417 21.532 -29.417 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -15.395 22.471 -27.376 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -14.312 20.780 -30.606 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -15.426 19.951 -30.924 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -13.150 20.837 -31.466 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -16.496 19.866 -29.962 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -15.391 19.242 -32.166 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -14.269 19.295 -32.987 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -13.161 20.061 -32.635 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -17.426 18.867 -30.185 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -18.157 18.940 -29.548 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -16.591 18.531 -32.683 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -16.774 17.324 -32.579 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -14.225 18.647 -34.196 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -14.818 17.876 -34.098 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -12.142 19.999 -33.555 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -11.311 20.302 -33.166 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -11.956 21.744 -31.132 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -10.730 20.985 -30.608 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -11.634 22.717 -32.271 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -19.286 21.436 -29.656 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -20.174 21.245 -30.000 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -21.904 20.995 -29.626 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -22.827 21.610 -30.145 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -21.279 20.084 -23.886 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -22.150 20.968 -22.987 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -21.437 18.585 -23.609 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -24.067 20.951 -27.833 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -24.654 20.792 -27.068 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -23.863 20.588 -25.303 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -24.595 20.775 -25.905 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -5.7 1.697 9.198 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 -16.656 20.602 -29.113 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -14.463 20.756 -31.053 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -14.233 21.114 -29.696 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -13.404 20.833 -32.037 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -16.831 20.186 -30.446 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -15.365 21.109 -28.801 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -15.770 20.317 -31.370 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -12.904 21.474 -29.315 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -12.135 21.252 -31.607 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -11.883 21.549 -30.269 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -18.112 19.653 -31.049 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -17.755 20.521 -28.086 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -19.085 20.886 -28.361 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -20.074 20.764 -27.360 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -19.615 21.365 -29.691 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -19.835 20.376 -26.025 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -18.485 20.066 -25.695 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -20.887 20.294 -25.036 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -17.515 20.064 -26.762 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -18.191 19.754 -24.330 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -19.207 19.671 -23.382 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -20.533 19.916 -23.732 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -16.283 19.516 -26.454 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -15.699 20.193 -26.074 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -16.789 19.633 -23.849 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -16.134 18.599 -23.891 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -18.946 19.402 -22.063 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -17.994 19.182 -22.026 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -21.405 19.789 -22.679 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -21.126 20.340 -21.935 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -22.340 20.645 -25.388 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -23.314 19.470 -25.238 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -22.811 21.924 -24.689 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -15.156 21.697 -27.566 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -14.576 22.473 -27.654 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -12.522 21.647 -27.894 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -12.045 20.763 -27.193 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -13.644 20.434 -33.500 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -13.764 21.628 -34.454 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -12.652 19.368 -33.977 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -10.592 21.854 -29.926 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -10.202 22.252 -30.728 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -11.022 21.368 -32.407 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -10.262 21.675 -31.896 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -5.6 1.684 2.945 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 -17.614 20.534 -28.182 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -19.700 20.402 -26.126 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -18.358 20.066 -25.794 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -20.755 20.335 -25.136 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -18.936 20.929 -28.458 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -17.387 20.059 -26.861 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -19.930 20.808 -27.461 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -18.067 19.739 -24.435 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -20.409 19.948 -23.831 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -19.089 19.674 -23.481 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -19.454 21.427 -29.790 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -16.513 20.605 -29.208 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -16.681 20.177 -30.537 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -15.616 20.293 -31.458 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -17.955 19.634 -31.138 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -14.314 20.734 -31.142 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -14.091 21.110 -29.786 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -13.255 20.807 -32.125 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -15.224 21.115 -28.895 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -12.761 21.479 -29.411 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -11.746 21.552 -30.360 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -11.992 21.243 -31.696 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -15.022 21.722 -27.669 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -15.405 21.182 -26.958 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -12.386 21.671 -27.985 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -12.156 20.756 -27.204 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -10.457 21.875 -30.019 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -9.999 21.021 -29.897 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -10.883 21.369 -32.497 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -10.687 20.534 -32.944 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -13.491 20.386 -33.583 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -13.861 18.907 -33.747 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -14.442 21.340 -34.312 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -16.163 19.491 -26.554 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -15.730 19.163 -27.359 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -16.674 19.593 -23.950 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -16.070 18.530 -23.889 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -22.202 20.710 -25.486 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -23.168 19.520 -25.475 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -22.699 21.909 -24.672 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -18.833 19.401 -22.162 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -18.724 18.430 -22.119 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -21.283 19.846 -22.775 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -21.981 20.511 -22.840 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -5.3 3.801 8.090 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 -16.652 20.997 -30.058 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -14.219 21.119 -28.427 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -14.128 21.233 -29.842 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -13.035 21.163 -27.595 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -16.714 20.960 -28.653 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -15.342 21.075 -30.606 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -15.521 20.972 -27.895 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -12.841 21.475 -30.413 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -11.793 21.344 -28.227 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -11.698 21.516 -29.606 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -17.972 20.832 -27.822 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -17.882 20.953 -30.927 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -18.210 19.845 -31.729 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -19.391 19.857 -32.503 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -17.433 18.554 -31.817 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -20.271 20.953 -32.625 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -19.930 22.117 -31.879 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -21.455 20.914 -33.456 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -18.797 22.038 -30.991 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -20.751 23.276 -32.047 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -21.892 23.234 -32.843 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -22.250 22.069 -33.519 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -18.654 23.090 -30.105 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -17.913 22.921 -29.499 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -20.351 24.594 -31.487 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -19.719 25.441 -32.106 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -22.678 24.340 -33.042 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -22.920 24.320 -33.989 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -23.401 22.200 -34.256 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -24.005 22.830 -33.839 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -21.814 19.664 -34.273 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -20.639 18.698 -34.474 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -23.086 18.984 -33.759 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -15.177 20.943 -31.973 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -15.955 21.287 -32.443 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -12.677 21.826 -31.843 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -12.129 21.112 -32.674 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -13.129 21.055 -26.067 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -12.259 19.941 -25.472 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -12.939 22.412 -25.380 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -10.457 21.785 -30.121 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -10.618 22.054 -31.047 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -10.579 21.421 -27.586 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -10.698 21.609 -26.646 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL