MODEL 1 REMARK VINA RESULT: -7.2 0.000 0.000 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 -3.136 -1.063 3.866 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -0.578 -1.131 2.435 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -1.580 -0.198 2.048 0.00 0.00 0.025 A ATOM 4 C UNL d 1 0.691 -1.197 1.740 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -2.098 -1.922 4.269 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -2.853 -0.266 2.722 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -0.893 -1.968 3.530 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -1.267 0.728 1.006 0.00 0.00 0.051 A ATOM 9 C UNL d 1 0.911 -0.297 0.685 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -0.039 0.660 0.336 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -2.153 -2.904 5.419 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -4.456 -0.989 4.587 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -4.907 -1.998 5.457 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -6.145 -1.858 6.122 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -4.153 -3.254 5.824 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -7.056 -0.798 5.928 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -6.660 0.207 4.999 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -8.324 -0.722 6.621 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -5.336 0.116 4.435 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -7.596 1.249 4.711 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -8.812 1.322 5.384 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -9.162 0.367 6.335 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -4.899 1.232 3.746 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -5.610 1.892 3.688 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -7.363 2.212 3.602 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -7.732 2.033 2.448 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -9.737 2.296 5.104 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -10.568 1.817 4.913 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -10.392 0.590 6.903 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -10.704 -0.200 7.366 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -8.758 -1.814 7.609 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -8.310 -1.556 9.053 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -10.247 -2.150 7.480 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -3.873 0.478 2.155 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -3.555 1.367 1.924 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -2.154 1.871 0.687 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -3.101 1.817 -0.088 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 1.781 -2.192 2.163 0.00 0.00 0.014 C ATOM 39 C UNL d 1 2.758 -2.552 1.037 0.00 0.00 0.015 C ATOM 40 C UNL d 1 2.473 -1.770 3.463 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 0.303 1.559 -0.640 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -0.499 1.655 -1.191 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 2.060 -0.219 -0.067 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 2.719 0.338 0.368 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -7.1 0.114 8.752 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 -4.436 -1.005 4.550 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -7.043 -0.831 5.881 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -6.641 0.191 4.977 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -8.318 -0.767 6.564 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -4.894 -2.034 5.393 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -5.314 0.107 4.419 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -6.134 -1.900 6.059 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -7.568 1.242 4.699 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -9.158 0.325 6.289 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -8.800 1.300 5.362 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -4.141 -3.299 5.740 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -3.111 -1.068 3.837 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -2.072 -1.929 4.233 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -0.861 -1.958 3.507 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -2.127 -2.918 5.372 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -0.542 -1.110 2.425 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -1.548 -0.178 2.042 0.00 0.00 0.025 A ATOM 18 C UNL d 1 0.728 -1.169 1.735 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -2.826 -0.256 2.706 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -1.227 0.756 1.007 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -0.006 0.693 0.343 0.00 0.00 0.113 A ATOM 22 C UNL d 1 0.946 -0.265 0.685 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -3.845 0.485 2.137 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -3.547 0.880 1.301 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -2.123 1.900 0.693 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -2.985 1.880 -0.177 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 0.336 1.596 -0.632 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 0.292 1.099 -1.473 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 2.091 -0.188 -0.070 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 1.892 -0.318 -1.007 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 1.819 -2.164 2.160 0.00 0.00 0.014 C ATOM 32 C UNL d 1 2.758 -2.576 1.019 0.00 0.00 0.015 C ATOM 33 C UNL d 1 2.554 -1.709 3.425 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -4.871 1.235 3.750 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -4.364 0.983 2.961 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -7.332 2.222 3.614 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -7.220 1.931 2.430 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -8.763 -1.875 7.529 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -8.154 -1.753 8.931 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -10.284 -2.057 7.536 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -9.724 2.274 5.087 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -10.343 1.866 4.449 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -10.401 0.529 6.840 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -10.909 1.163 6.317 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -6.3 1.607 9.253 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 -4.522 -0.250 4.062 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -6.996 -0.342 5.633 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -6.802 0.697 4.680 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -8.201 -0.407 6.433 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -4.777 -1.302 4.960 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -5.531 0.751 3.999 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -5.956 -1.294 5.739 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -7.867 1.627 4.476 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -9.184 0.575 6.223 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -9.030 1.561 5.252 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -3.852 -2.464 5.252 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -3.271 -0.179 3.226 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -3.230 0.442 1.965 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -2.018 0.496 1.241 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -4.381 1.144 1.286 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -0.808 -0.114 1.637 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -0.834 -0.811 2.878 0.00 0.00 0.025 A ATOM 18 C UNL d 1 0.397 -0.046 0.839 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -2.041 -0.739 3.665 0.00 0.00 0.089 A ATOM 20 C UNL d 1 0.349 -1.514 3.268 0.00 0.00 0.051 A ATOM 21 C UNL d 1 1.508 -1.442 2.501 0.00 0.00 0.113 A ATOM 22 C UNL d 1 1.538 -0.705 1.319 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -1.941 -1.207 4.962 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -1.043 -1.539 5.132 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 0.348 -2.444 4.428 0.00 0.00 0.273 C ATOM 26 O UNL d 1 0.907 -2.216 5.494 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 2.644 -2.132 2.839 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 2.397 -3.076 2.798 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 2.758 -0.739 0.688 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 2.841 -1.535 0.146 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 0.419 0.692 -0.508 0.00 0.00 0.014 C ATOM 32 C UNL d 1 0.887 2.150 -0.407 0.00 0.00 0.015 C ATOM 33 C UNL d 1 1.144 -0.110 -1.594 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -5.287 1.904 3.275 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -6.057 2.130 2.727 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -7.848 2.600 3.359 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -7.754 2.295 2.176 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -8.422 -1.533 7.452 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -7.999 -1.165 8.879 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -9.834 -2.121 7.365 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -10.083 2.415 5.052 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -9.947 2.782 4.156 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -10.386 0.650 6.887 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -10.921 -0.137 6.720 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -6.2 1.620 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 -3.279 -0.172 3.254 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -0.810 -0.129 1.674 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -0.838 -0.810 2.923 0.00 0.00 0.025 A ATOM 4 C UNL d 1 0.398 -0.079 0.876 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -3.237 0.430 1.983 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -2.048 -0.725 3.704 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -2.020 0.478 1.266 0.00 0.00 0.020 A ATOM 8 C UNL d 1 0.336 -1.515 3.328 0.00 0.00 0.051 A ATOM 9 C UNL d 1 1.536 -0.744 1.363 0.00 0.00 0.107 A ATOM 10 C UNL d 1 1.502 -1.463 2.555 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -4.388 1.130 1.294 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -4.533 -0.228 4.086 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -4.788 -1.253 5.015 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -5.973 -1.235 5.783 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -3.862 -2.400 5.343 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -7.016 -0.295 5.644 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -6.821 0.718 4.662 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -8.221 -0.343 6.443 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -5.547 0.762 3.986 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -7.894 1.635 4.433 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -9.050 1.589 5.207 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -9.203 0.632 6.207 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -5.305 1.898 3.236 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -5.903 2.614 3.506 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -7.871 2.580 3.286 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -7.703 2.244 2.120 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -10.104 2.439 4.986 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -10.580 2.067 4.218 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -10.399 0.729 6.875 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -10.270 0.617 7.827 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -8.439 -1.445 7.490 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -8.139 -1.001 8.927 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -9.799 -2.131 7.332 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -1.954 -1.182 5.006 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -1.029 -1.374 5.233 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 0.333 -2.429 4.493 0.00 0.00 0.273 C ATOM 37 O UNL d 1 0.933 -2.220 5.540 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 0.430 0.643 -0.478 0.00 0.00 0.014 C ATOM 39 C UNL d 1 0.829 2.120 -0.381 0.00 0.00 0.015 C ATOM 40 C UNL d 1 1.225 -0.139 -1.529 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 2.631 -2.160 2.900 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 3.072 -1.611 3.577 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 2.753 -0.804 0.726 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 3.004 -1.720 0.551 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -5.1 2.306 9.411 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 -6.313 -1.390 6.252 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -7.984 -2.516 8.381 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -8.304 -1.244 7.830 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -8.783 -3.094 9.443 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -6.068 -2.675 6.768 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -7.400 -0.694 6.850 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -6.860 -3.172 7.828 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -9.485 -0.590 8.297 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -9.897 -2.369 9.896 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -10.253 -1.151 9.323 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -4.951 -3.605 6.345 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -5.487 -0.787 5.147 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -6.050 -0.063 4.080 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -5.218 0.499 3.088 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -7.517 0.247 3.898 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -3.820 0.327 3.008 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -3.225 -0.460 4.035 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -3.021 0.907 1.950 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -4.072 -0.910 5.113 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -1.823 -0.729 3.937 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -1.058 -0.165 2.921 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -1.641 0.655 1.957 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -3.418 -1.445 6.207 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -2.780 -2.121 5.921 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -1.161 -1.714 4.832 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -0.351 -1.417 5.702 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 0.281 -0.431 2.790 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 0.331 -1.326 2.400 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -0.744 1.128 1.031 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 0.164 0.998 1.336 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -3.665 1.742 0.833 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -3.500 1.134 -0.566 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -5.108 2.135 1.164 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -7.604 0.636 6.526 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -7.849 0.722 5.589 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -10.018 0.622 7.632 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -10.424 0.657 6.477 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -8.450 -4.472 10.031 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -7.736 -4.408 11.386 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -9.662 -5.410 10.021 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -11.411 -0.564 9.764 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -11.285 -0.441 10.725 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -10.762 -2.778 10.883 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -11.337 -3.487 10.565 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -5.1 2.299 4.500 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 -5.471 -0.796 5.148 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -3.793 0.312 3.015 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -3.204 -0.487 4.034 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -2.989 0.884 1.955 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -6.031 -0.063 4.087 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -4.055 -0.932 5.110 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -5.192 0.501 3.099 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -1.809 -0.777 3.935 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -1.612 0.608 1.951 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -1.035 -0.222 2.910 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -7.497 0.268 3.912 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -6.303 -1.395 6.251 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -6.067 -2.679 6.775 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -6.869 -3.173 7.827 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -4.958 -3.615 6.358 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -7.990 -2.513 8.372 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -8.300 -1.239 7.816 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -8.791 -3.083 9.434 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -7.390 -0.693 6.839 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -9.481 -0.581 8.283 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -10.245 -1.129 9.308 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -9.897 -2.347 9.888 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -7.583 0.637 6.516 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -7.121 1.209 7.152 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -10.003 0.638 7.611 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -10.407 0.667 6.455 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -11.397 -0.531 9.753 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -11.568 0.200 9.126 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -10.756 -2.742 10.884 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -10.315 -3.346 11.496 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -8.467 -4.464 10.023 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -7.742 -4.406 11.373 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -9.685 -5.393 10.020 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -3.406 -1.488 6.198 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -3.688 -1.052 7.020 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -1.157 -1.774 4.816 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -0.330 -1.501 5.678 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -3.621 1.736 0.845 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -3.465 1.137 -0.557 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -5.060 2.143 1.180 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 0.297 -0.514 2.768 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 0.322 -1.347 2.259 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -0.713 1.060 1.014 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -0.698 2.026 0.990 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -4.8 2.178 9.138 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 -4.972 -1.576 5.530 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -7.627 -1.205 6.716 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -7.160 -0.292 5.730 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -8.929 -1.042 7.329 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -5.493 -2.500 6.453 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -5.812 -0.464 5.245 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -6.756 -2.270 7.045 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -8.045 0.744 5.303 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -9.726 0.034 6.905 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -9.303 0.899 5.899 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -4.790 -3.739 6.964 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -3.620 -1.743 4.888 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -3.422 -2.476 3.704 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -2.132 -2.575 3.139 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -4.500 -3.158 2.895 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -0.952 -2.060 3.715 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -1.106 -1.371 4.952 0.00 0.00 0.025 A ATOM 18 C UNL d 1 0.349 -2.216 3.101 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -2.447 -1.163 5.442 0.00 0.00 0.089 A ATOM 20 C UNL d 1 0.079 -0.913 5.609 0.00 0.00 0.051 A ATOM 21 C UNL d 1 1.327 -1.059 5.012 0.00 0.00 0.113 A ATOM 22 C UNL d 1 1.459 -1.680 3.772 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -2.570 -0.279 6.499 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -2.835 0.598 6.175 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 0.037 -0.383 6.997 0.00 0.00 0.273 C ATOM 26 O UNL d 1 0.125 0.805 7.283 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 2.480 -0.654 5.635 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 2.505 -1.145 6.480 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 2.758 -1.740 3.328 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 3.369 -1.455 4.021 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 0.518 -2.974 1.776 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -0.649 -3.913 1.448 0.00 0.00 0.015 C ATOM 33 C UNL d 1 0.898 -2.041 0.621 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -5.311 0.577 4.484 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -4.499 0.929 4.885 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -7.736 1.600 4.134 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -7.968 2.801 4.074 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -9.444 -2.032 8.383 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -9.293 -1.534 9.825 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -10.852 -2.541 8.056 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -10.188 1.859 5.483 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -10.067 1.915 4.515 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -10.986 0.323 7.374 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -10.995 1.172 7.836 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -4.7 2.248 3.151 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 -3.626 -1.712 4.903 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -0.960 -2.009 3.719 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -1.109 -1.337 4.965 0.00 0.00 0.025 A ATOM 4 C UNL d 1 0.342 -2.160 3.103 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -3.434 -2.432 3.710 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -2.449 -1.137 5.460 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -2.145 -2.517 3.138 0.00 0.00 0.020 A ATOM 8 C UNL d 1 0.072 -0.889 5.630 0.00 0.00 0.051 A ATOM 9 C UNL d 1 1.456 -1.643 3.784 0.00 0.00 0.107 A ATOM 10 C UNL d 1 1.329 -1.037 5.031 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -4.517 -3.100 2.892 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -4.977 -1.553 5.549 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -5.494 -2.478 6.474 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -6.758 -2.260 7.063 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -4.788 -3.713 6.980 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -7.634 -1.202 6.737 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -7.170 -0.285 5.751 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -8.932 -1.045 7.357 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -5.823 -0.448 5.263 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -8.067 0.748 5.332 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -9.312 0.899 5.934 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -9.729 0.033 6.942 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -5.327 0.599 4.508 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -4.752 0.261 3.801 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -7.758 1.610 4.161 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -8.038 2.801 4.091 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -10.199 1.864 5.529 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -10.139 1.879 4.554 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -10.981 0.326 7.427 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -11.597 0.497 6.702 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -9.439 -2.043 8.408 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -9.332 -1.531 9.849 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -10.823 -2.598 8.056 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -2.569 -0.272 6.533 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -1.856 -0.426 7.175 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 0.038 -0.383 7.022 0.00 0.00 0.273 C ATOM 37 O UNL d 1 0.872 -0.652 7.878 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 0.510 -2.896 1.766 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -0.592 -3.923 1.484 0.00 0.00 0.015 C ATOM 40 C UNL d 1 0.759 -1.929 0.604 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 2.482 -0.652 5.663 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 2.772 0.156 5.195 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 2.758 -1.714 3.345 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 2.811 -1.539 2.397 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -4.2 1.926 3.359 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 -4.092 -0.923 4.539 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -1.772 -0.492 2.799 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -1.612 -1.185 4.031 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -0.643 -0.253 1.924 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -4.228 -0.305 3.282 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -2.764 -1.291 4.892 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -3.084 -0.067 2.486 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -0.321 -1.711 4.341 0.00 0.00 0.051 A ATOM 9 C UNL d 1 0.612 -0.746 2.318 0.00 0.00 0.107 A ATOM 10 C UNL d 1 0.768 -1.477 3.493 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -5.514 0.223 2.686 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -5.263 -1.175 5.451 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -5.401 -2.354 6.207 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -6.512 -2.520 7.063 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -4.416 -3.496 6.254 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -7.592 -1.618 7.176 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -7.517 -0.446 6.371 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -8.717 -1.855 8.053 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -6.312 -0.230 5.608 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -8.634 0.447 6.394 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -9.713 0.218 7.243 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -9.746 -0.900 8.072 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -6.173 1.026 5.047 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -5.263 1.155 4.732 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -8.744 1.573 5.429 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -9.805 2.057 5.055 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -10.808 1.044 7.261 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -10.755 1.527 8.110 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -10.879 -0.972 8.845 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -11.101 -0.104 9.209 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -8.806 -3.128 8.909 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -7.895 -3.107 10.144 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -10.255 -3.513 9.223 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -2.514 -1.745 6.176 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -2.165 -1.026 6.727 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -0.109 -2.631 5.484 0.00 0.00 0.273 C ATOM 37 O UNL d 1 0.491 -2.334 6.509 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -0.812 0.482 0.587 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -0.073 1.824 0.522 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -0.530 -0.429 -0.612 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 2.009 -2.002 3.747 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 2.493 -1.295 4.217 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 1.778 -0.616 1.601 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 2.357 0.045 2.002 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL