MODEL 1 REMARK VINA RESULT: -5.7 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_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 10.752 5.407 -12.832 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 14.137 9.249 -11.893 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 12.910 3.901 -8.410 0.00 0.00 0.164 C ATOM 4 C UNL d 1 14.914 4.827 -7.135 0.00 0.00 0.127 C ATOM 5 C UNL d 1 13.487 4.277 -7.043 0.00 0.00 0.083 C ATOM 6 C UNL d 1 14.835 6.172 -7.860 0.00 0.00 0.088 C ATOM 7 C UNL d 1 13.245 4.954 -9.473 0.00 0.00 0.014 A ATOM 8 C UNL d 1 14.073 6.065 -9.176 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 12.588 4.923 -10.725 0.00 0.00 0.090 A ATOM 10 C UNL d 1 14.148 7.129 -10.091 0.00 0.00 0.088 A ATOM 11 C UNL d 1 12.633 6.013 -11.622 0.00 0.00 0.066 A ATOM 12 C UNL d 1 13.431 7.109 -11.303 0.00 0.00 0.066 A ATOM 13 C UNL d 1 11.763 6.094 -12.824 0.00 0.00 0.200 C ATOM 14 C UNL d 1 13.499 8.254 -12.219 0.00 0.00 0.197 C ATOM 15 C UNL d 1 11.999 7.103 -13.895 0.00 0.00 0.062 A ATOM 16 C UNL d 1 12.828 8.187 -13.538 0.00 0.00 0.032 A ATOM 17 C UNL d 1 11.407 7.119 -15.179 0.00 0.00 0.083 A ATOM 18 C UNL d 1 13.045 9.273 -14.406 0.00 0.00 0.017 A ATOM 19 C UNL d 1 11.649 8.224 -16.027 0.00 0.00 0.038 A ATOM 20 C UNL d 1 12.448 9.295 -15.652 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 13.256 2.563 -8.851 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 13.380 1.581 -7.792 0.00 0.00 0.263 C ATOM 23 O UNL d 1 14.746 1.305 -7.446 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 15.471 0.464 -8.352 0.00 0.00 0.151 C ATOM 25 C UNL d 1 14.749 -0.881 -8.565 0.00 0.00 0.179 C ATOM 26 C UNL d 1 16.874 0.260 -7.779 0.00 0.00 0.042 C ATOM 27 C UNL d 1 13.321 -0.584 -9.064 0.00 0.00 0.253 C ATOM 28 C UNL d 1 12.601 0.281 -8.029 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 14.676 -1.647 -7.350 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 15.280 -1.237 -6.703 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 12.539 -1.805 -9.292 0.00 0.00 0.085 N ATOM 32 H UNL d 1 12.942 -2.567 -8.744 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 11.608 -1.668 -8.887 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 15.435 4.999 -5.695 0.00 0.00 0.184 C ATOM 35 O UNL d 1 15.059 5.931 -4.971 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 16.464 4.011 -5.164 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 15.922 2.691 -5.171 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 16.640 2.102 -5.478 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 15.790 3.957 -7.852 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 16.047 3.193 -7.302 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 11.898 3.787 -11.065 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 12.032 3.613 -12.015 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 14.913 8.208 -9.720 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 15.572 8.388 -10.431 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 10.600 6.251 -15.855 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 11.036 5.030 -16.413 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -5.7 2.785 4.257 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 15.339 4.656 -13.817 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 10.257 5.779 -13.674 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 13.790 2.164 -9.589 0.00 0.00 0.164 C ATOM 4 C UNL d 1 11.568 2.222 -8.342 0.00 0.00 0.127 C ATOM 5 C UNL d 1 12.710 1.349 -8.875 0.00 0.00 0.083 C ATOM 6 C UNL d 1 10.829 2.790 -9.556 0.00 0.00 0.088 C ATOM 7 C UNL d 1 13.180 3.241 -10.494 0.00 0.00 0.014 A ATOM 8 C UNL d 1 11.781 3.461 -10.538 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 13.996 3.918 -11.429 0.00 0.00 0.090 A ATOM 10 C UNL d 1 11.246 4.272 -11.555 0.00 0.00 0.088 A ATOM 11 C UNL d 1 13.450 4.697 -12.474 0.00 0.00 0.066 A ATOM 12 C UNL d 1 12.071 4.882 -12.519 0.00 0.00 0.066 A ATOM 13 C UNL d 1 14.274 5.216 -13.598 0.00 0.00 0.200 C ATOM 14 C UNL d 1 11.478 5.690 -13.592 0.00 0.00 0.197 C ATOM 15 C UNL d 1 13.752 6.244 -14.541 0.00 0.00 0.062 A ATOM 16 C UNL d 1 12.352 6.415 -14.542 0.00 0.00 0.032 A ATOM 17 C UNL d 1 14.509 6.984 -15.479 0.00 0.00 0.083 A ATOM 18 C UNL d 1 11.709 7.265 -15.461 0.00 0.00 0.017 A ATOM 19 C UNL d 1 13.831 7.832 -16.384 0.00 0.00 0.038 A ATOM 20 C UNL d 1 12.450 7.970 -16.390 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 14.799 2.713 -8.704 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 15.932 1.846 -8.451 0.00 0.00 0.263 C ATOM 23 O UNL d 1 15.566 0.459 -8.381 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 14.931 0.032 -7.170 0.00 0.00 0.151 C ATOM 25 C UNL d 1 15.797 0.363 -5.938 0.00 0.00 0.179 C ATOM 26 C UNL d 1 14.671 -1.471 -7.282 0.00 0.00 0.042 C ATOM 27 C UNL d 1 16.079 1.878 -5.944 0.00 0.00 0.253 C ATOM 28 C UNL d 1 16.791 2.247 -7.245 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 17.046 -0.351 -5.955 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 17.735 0.246 -5.609 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 16.909 2.300 -4.809 0.00 0.00 0.085 N ATOM 32 H UNL d 1 16.606 1.804 -3.970 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 17.863 1.962 -4.970 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 10.647 1.314 -7.504 0.00 0.00 0.184 C ATOM 35 O UNL d 1 10.996 0.180 -7.146 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 9.259 1.818 -7.135 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 9.362 3.038 -6.402 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 8.524 3.519 -6.553 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 12.035 3.298 -7.530 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 11.327 3.952 -7.381 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 15.357 3.811 -11.298 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 15.674 4.536 -10.728 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 9.878 4.395 -11.589 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 9.645 5.351 -11.531 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 15.844 7.093 -15.735 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 16.779 7.678 -14.854 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -5.5 1.937 2.089 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 11.857 4.107 -12.901 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 15.874 7.267 -11.914 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 13.661 2.224 -8.464 0.00 0.00 0.164 C ATOM 4 C UNL d 1 15.787 2.767 -7.167 0.00 0.00 0.127 C ATOM 5 C UNL d 1 14.282 2.485 -7.091 0.00 0.00 0.083 C ATOM 6 C UNL d 1 15.961 4.106 -7.887 0.00 0.00 0.088 C ATOM 7 C UNL d 1 14.192 3.201 -9.520 0.00 0.00 0.014 A ATOM 8 C UNL d 1 15.205 4.142 -9.210 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 13.554 3.292 -10.778 0.00 0.00 0.090 A ATOM 10 C UNL d 1 15.482 5.177 -10.121 0.00 0.00 0.088 A ATOM 11 C UNL d 1 13.805 4.358 -11.671 0.00 0.00 0.066 A ATOM 12 C UNL d 1 14.785 5.290 -11.339 0.00 0.00 0.066 A ATOM 13 C UNL d 1 12.977 4.599 -12.881 0.00 0.00 0.200 C ATOM 14 C UNL d 1 15.070 6.405 -12.250 0.00 0.00 0.197 C ATOM 15 C UNL d 1 13.403 5.550 -13.945 0.00 0.00 0.062 A ATOM 16 C UNL d 1 14.412 6.464 -13.576 0.00 0.00 0.032 A ATOM 17 C UNL d 1 12.837 5.676 -15.235 0.00 0.00 0.083 A ATOM 18 C UNL d 1 14.831 7.494 -14.438 0.00 0.00 0.017 A ATOM 19 C UNL d 1 13.284 6.721 -16.076 0.00 0.00 0.038 A ATOM 20 C UNL d 1 14.261 7.628 -15.689 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 13.763 0.846 -8.907 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 13.495 -0.148 -7.887 0.00 0.00 0.263 C ATOM 23 O UNL d 1 14.673 -0.525 -7.156 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 15.576 -1.412 -7.826 0.00 0.00 0.151 C ATOM 25 C UNL d 1 14.861 -2.700 -8.282 0.00 0.00 0.179 C ATOM 26 C UNL d 1 16.725 -1.722 -6.865 0.00 0.00 0.042 C ATOM 27 C UNL d 1 13.673 -2.296 -9.176 0.00 0.00 0.253 C ATOM 28 C UNL d 1 12.736 -1.385 -8.381 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 14.374 -3.464 -7.165 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 14.598 -2.977 -6.350 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 12.914 -3.455 -9.660 0.00 0.00 0.085 N ATOM 32 H UNL d 1 11.918 -3.291 -9.506 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 13.008 -3.495 -10.680 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 16.315 2.839 -5.721 0.00 0.00 0.184 C ATOM 35 O UNL d 1 16.513 3.920 -5.150 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 16.630 1.541 -4.990 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 15.424 0.932 -4.534 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 14.950 0.629 -5.334 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 16.497 1.754 -7.879 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 17.231 2.142 -8.392 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 12.673 2.301 -11.130 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 12.328 2.492 -12.021 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 16.426 6.098 -9.738 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 17.189 6.046 -10.360 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 11.893 4.971 -15.922 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 10.554 5.385 -16.088 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -5.4 2.611 5.063 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 15.165 6.030 -13.591 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 9.973 5.684 -13.769 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 14.114 3.249 -9.391 0.00 0.00 0.164 C ATOM 4 C UNL d 1 11.890 2.694 -8.275 0.00 0.00 0.127 C ATOM 5 C UNL d 1 13.261 2.172 -8.717 0.00 0.00 0.083 C ATOM 6 C UNL d 1 11.099 3.019 -9.544 0.00 0.00 0.088 C ATOM 7 C UNL d 1 13.284 4.102 -10.358 0.00 0.00 0.014 A ATOM 8 C UNL d 1 11.885 3.920 -10.489 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 13.936 4.971 -11.264 0.00 0.00 0.090 A ATOM 10 C UNL d 1 11.210 4.537 -11.556 0.00 0.00 0.088 A ATOM 11 C UNL d 1 13.260 5.554 -12.359 0.00 0.00 0.066 A ATOM 12 C UNL d 1 11.890 5.344 -12.489 0.00 0.00 0.066 A ATOM 13 C UNL d 1 13.974 6.270 -13.448 0.00 0.00 0.200 C ATOM 14 C UNL d 1 11.162 5.941 -13.615 0.00 0.00 0.197 C ATOM 15 C UNL d 1 13.247 7.101 -14.448 0.00 0.00 0.062 A ATOM 16 C UNL d 1 11.857 6.872 -14.534 0.00 0.00 0.032 A ATOM 17 C UNL d 1 13.823 8.014 -15.361 0.00 0.00 0.083 A ATOM 18 C UNL d 1 11.061 7.498 -15.511 0.00 0.00 0.017 A ATOM 19 C UNL d 1 12.994 8.627 -16.328 0.00 0.00 0.038 A ATOM 20 C UNL d 1 11.632 8.373 -16.415 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 14.872 4.069 -8.465 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 14.137 5.173 -7.880 0.00 0.00 0.263 C ATOM 23 O UNL d 1 14.514 6.445 -8.431 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 15.756 6.990 -7.971 0.00 0.00 0.151 C ATOM 25 C UNL d 1 15.782 7.105 -6.434 0.00 0.00 0.179 C ATOM 26 C UNL d 1 15.943 8.355 -8.636 0.00 0.00 0.042 C ATOM 27 C UNL d 1 15.507 5.707 -5.845 0.00 0.00 0.253 C ATOM 28 C UNL d 1 14.151 5.213 -6.348 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 14.789 8.026 -5.950 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 13.955 7.533 -5.837 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 15.501 5.707 -4.377 0.00 0.00 0.085 N ATOM 32 H UNL d 1 14.657 5.238 -4.046 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 16.267 5.107 -4.055 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 11.209 1.573 -7.465 0.00 0.00 0.184 C ATOM 35 O UNL d 1 11.816 0.546 -7.131 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 9.740 1.725 -7.095 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 9.504 3.025 -6.557 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 9.910 3.658 -7.182 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 11.986 3.867 -7.467 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 12.913 4.037 -7.212 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 15.261 5.251 -11.052 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 15.376 5.537 -10.127 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 9.867 4.271 -11.672 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 9.632 3.549 -11.042 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 15.088 8.490 -15.544 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 15.726 9.408 -14.682 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -5.3 2.702 9.020 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 14.983 2.707 -6.659 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 12.672 -0.883 -9.638 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 12.753 5.582 -10.298 0.00 0.00 0.164 C ATOM 4 C UNL d 1 11.592 4.915 -12.468 0.00 0.00 0.127 C ATOM 5 C UNL d 1 11.562 5.818 -11.229 0.00 0.00 0.083 C ATOM 6 C UNL d 1 11.376 3.479 -11.986 0.00 0.00 0.088 C ATOM 7 C UNL d 1 13.054 4.087 -10.135 0.00 0.00 0.014 A ATOM 8 C UNL d 1 12.337 3.106 -10.863 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 13.941 3.656 -9.121 0.00 0.00 0.090 A ATOM 10 C UNL d 1 12.465 1.754 -10.502 0.00 0.00 0.088 A ATOM 11 C UNL d 1 14.033 2.300 -8.734 0.00 0.00 0.066 A ATOM 12 C UNL d 1 13.301 1.351 -9.443 0.00 0.00 0.066 A ATOM 13 C UNL d 1 14.774 1.865 -7.521 0.00 0.00 0.200 C ATOM 14 C UNL d 1 13.382 -0.064 -9.064 0.00 0.00 0.197 C ATOM 15 C UNL d 1 15.088 0.431 -7.268 0.00 0.00 0.062 A ATOM 16 C UNL d 1 14.340 -0.498 -8.020 0.00 0.00 0.032 A ATOM 17 C UNL d 1 15.986 -0.074 -6.299 0.00 0.00 0.083 A ATOM 18 C UNL d 1 14.445 -1.885 -7.805 0.00 0.00 0.017 A ATOM 19 C UNL d 1 16.069 -1.473 -6.110 0.00 0.00 0.038 A ATOM 20 C UNL d 1 15.307 -2.374 -6.841 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 13.941 6.334 -10.655 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 14.081 7.613 -9.988 0.00 0.00 0.263 C ATOM 23 O UNL d 1 14.925 8.526 -10.707 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 16.335 8.290 -10.615 0.00 0.00 0.151 C ATOM 25 C UNL d 1 16.802 8.260 -9.146 0.00 0.00 0.179 C ATOM 26 C UNL d 1 17.045 9.391 -11.404 0.00 0.00 0.042 C ATOM 27 C UNL d 1 15.984 7.184 -8.406 0.00 0.00 0.253 C ATOM 28 C UNL d 1 14.497 7.526 -8.515 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 16.611 9.530 -8.498 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 16.273 10.156 -9.165 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 16.347 7.078 -6.988 0.00 0.00 0.085 N ATOM 32 H UNL d 1 17.304 6.731 -6.912 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 16.391 8.025 -6.599 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 10.449 5.369 -13.396 0.00 0.00 0.184 C ATOM 35 O UNL d 1 9.302 5.568 -12.973 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 10.736 5.547 -14.881 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 11.251 6.855 -15.125 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 10.925 7.117 -16.009 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 12.831 4.995 -13.172 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 13.560 5.222 -12.565 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 14.733 4.595 -8.512 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 14.169 5.174 -7.967 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 11.695 0.854 -11.198 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 12.262 0.094 -11.468 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 16.868 0.510 -5.438 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 16.750 0.476 -4.032 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -5.1 2.951 8.847 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 14.634 3.375 -6.959 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 12.639 -0.464 -9.856 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 12.256 5.966 -10.716 0.00 0.00 0.164 C ATOM 4 C UNL d 1 11.182 5.151 -12.879 0.00 0.00 0.127 C ATOM 5 C UNL d 1 11.066 6.086 -11.670 0.00 0.00 0.083 C ATOM 6 C UNL d 1 11.065 3.718 -12.356 0.00 0.00 0.088 C ATOM 7 C UNL d 1 12.664 4.504 -10.502 0.00 0.00 0.014 A ATOM 8 C UNL d 1 12.032 3.451 -11.209 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 13.564 4.170 -9.463 0.00 0.00 0.090 A ATOM 10 C UNL d 1 12.253 2.123 -10.804 0.00 0.00 0.088 A ATOM 11 C UNL d 1 13.749 2.837 -9.033 0.00 0.00 0.066 A ATOM 12 C UNL d 1 13.100 1.815 -9.722 0.00 0.00 0.066 A ATOM 13 C UNL d 1 14.501 2.494 -7.798 0.00 0.00 0.200 C ATOM 14 C UNL d 1 13.278 0.422 -9.298 0.00 0.00 0.197 C ATOM 15 C UNL d 1 14.915 1.095 -7.496 0.00 0.00 0.062 A ATOM 16 C UNL d 1 14.249 0.091 -8.228 0.00 0.00 0.032 A ATOM 17 C UNL d 1 15.832 0.687 -6.499 0.00 0.00 0.083 A ATOM 18 C UNL d 1 14.452 -1.276 -7.968 0.00 0.00 0.017 A ATOM 19 C UNL d 1 16.014 -0.695 -6.266 0.00 0.00 0.038 A ATOM 20 C UNL d 1 15.332 -1.671 -6.979 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 13.392 6.793 -11.080 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 13.938 6.539 -12.398 0.00 0.00 0.263 C ATOM 23 O UNL d 1 14.882 5.457 -12.410 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 16.186 5.750 -11.894 0.00 0.00 0.151 C ATOM 25 C UNL d 1 16.821 6.950 -12.625 0.00 0.00 0.179 C ATOM 26 C UNL d 1 17.041 4.490 -12.041 0.00 0.00 0.042 C ATOM 27 C UNL d 1 15.863 8.150 -12.497 0.00 0.00 0.253 C ATOM 28 C UNL d 1 14.511 7.774 -13.104 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 17.045 6.669 -14.017 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 16.993 5.702 -14.138 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 16.372 9.350 -13.171 0.00 0.00 0.085 N ATOM 32 H UNL d 1 16.561 10.071 -12.473 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 17.293 9.129 -13.561 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 10.023 5.491 -13.837 0.00 0.00 0.184 C ATOM 35 O UNL d 1 8.854 5.589 -13.440 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 10.327 5.682 -15.316 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 10.922 4.500 -15.849 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 10.319 4.183 -16.551 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 12.423 5.301 -13.569 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 12.828 4.431 -13.745 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 14.276 5.183 -8.873 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 14.326 5.932 -9.495 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 11.563 1.149 -11.483 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 10.677 1.039 -11.064 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 16.655 1.360 -5.645 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 16.292 1.765 -4.342 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -5.0 2.493 5.081 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 15.079 6.191 -13.552 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 10.684 3.413 -13.292 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 15.836 3.347 -9.330 0.00 0.00 0.164 C ATOM 4 C UNL d 1 14.247 1.829 -8.038 0.00 0.00 0.127 C ATOM 5 C UNL d 1 15.659 2.011 -8.606 0.00 0.00 0.083 C ATOM 6 C UNL d 1 13.293 1.708 -9.229 0.00 0.00 0.088 C ATOM 7 C UNL d 1 14.622 3.680 -10.207 0.00 0.00 0.014 A ATOM 8 C UNL d 1 13.473 2.851 -10.221 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 14.703 4.731 -11.149 0.00 0.00 0.090 A ATOM 10 C UNL d 1 12.498 3.046 -11.214 0.00 0.00 0.088 A ATOM 11 C UNL d 1 13.741 4.896 -12.171 0.00 0.00 0.066 A ATOM 12 C UNL d 1 12.631 4.056 -12.187 0.00 0.00 0.066 A ATOM 13 C UNL d 1 13.934 5.839 -13.304 0.00 0.00 0.200 C ATOM 14 C UNL d 1 11.615 4.208 -13.235 0.00 0.00 0.197 C ATOM 15 C UNL d 1 12.818 6.199 -14.222 0.00 0.00 0.062 A ATOM 16 C UNL d 1 11.703 5.335 -14.193 0.00 0.00 0.032 A ATOM 17 C UNL d 1 12.811 7.254 -15.164 0.00 0.00 0.083 A ATOM 18 C UNL d 1 10.626 5.483 -15.086 0.00 0.00 0.017 A ATOM 19 C UNL d 1 11.712 7.375 -16.044 0.00 0.00 0.038 A ATOM 20 C UNL d 1 10.633 6.501 -16.020 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 16.187 4.452 -8.457 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 15.066 5.232 -7.975 0.00 0.00 0.263 C ATOM 23 O UNL d 1 15.060 6.574 -8.488 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 15.990 7.484 -7.888 0.00 0.00 0.151 C ATOM 25 C UNL d 1 15.799 7.553 -6.360 0.00 0.00 0.179 C ATOM 26 C UNL d 1 15.789 8.854 -8.539 0.00 0.00 0.042 C ATOM 27 C UNL d 1 15.937 6.126 -5.795 0.00 0.00 0.253 C ATOM 28 C UNL d 1 14.888 5.227 -6.452 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 14.508 8.080 -6.006 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 14.053 8.333 -6.832 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 15.762 6.078 -4.339 0.00 0.00 0.085 N ATOM 32 H UNL d 1 15.161 6.852 -4.048 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 15.220 5.239 -4.110 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 14.252 0.539 -7.195 0.00 0.00 0.184 C ATOM 35 O UNL d 1 13.363 -0.316 -7.302 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 15.369 0.331 -6.181 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 15.201 1.222 -5.080 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 14.244 1.417 -5.028 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 13.841 2.926 -7.220 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 14.287 3.748 -7.497 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 15.748 5.613 -11.046 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 15.518 6.294 -10.387 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 11.439 2.171 -11.220 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 11.506 1.599 -12.020 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 13.677 8.270 -15.445 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 13.854 9.413 -14.635 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -4.9 2.726 3.896 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 15.343 4.501 -13.756 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 11.983 7.883 -11.664 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 13.152 1.700 -10.036 0.00 0.00 0.164 C ATOM 4 C UNL d 1 11.571 2.377 -8.154 0.00 0.00 0.127 C ATOM 5 C UNL d 1 11.897 1.343 -9.237 0.00 0.00 0.083 C ATOM 6 C UNL d 1 11.170 3.670 -8.869 0.00 0.00 0.088 C ATOM 7 C UNL d 1 13.194 3.194 -10.383 0.00 0.00 0.014 A ATOM 8 C UNL d 1 12.206 4.090 -9.906 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 14.130 3.668 -11.330 0.00 0.00 0.090 A ATOM 10 C UNL d 1 12.136 5.385 -10.447 0.00 0.00 0.088 A ATOM 11 C UNL d 1 14.029 4.957 -11.901 0.00 0.00 0.066 A ATOM 12 C UNL d 1 13.036 5.816 -11.441 0.00 0.00 0.066 A ATOM 13 C UNL d 1 14.854 5.382 -13.063 0.00 0.00 0.200 C ATOM 14 C UNL d 1 12.911 7.162 -12.014 0.00 0.00 0.197 C ATOM 15 C UNL d 1 14.933 6.807 -13.487 0.00 0.00 0.062 A ATOM 16 C UNL d 1 13.921 7.650 -12.983 0.00 0.00 0.032 A ATOM 17 C UNL d 1 15.859 7.362 -14.401 0.00 0.00 0.083 A ATOM 18 C UNL d 1 13.800 8.992 -13.389 0.00 0.00 0.017 A ATOM 19 C UNL d 1 15.711 8.714 -14.785 0.00 0.00 0.038 A ATOM 20 C UNL d 1 14.694 9.524 -14.299 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 14.390 1.255 -9.424 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 14.249 0.171 -8.473 0.00 0.00 0.263 C ATOM 23 O UNL d 1 14.643 0.542 -7.143 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 16.053 0.613 -6.897 0.00 0.00 0.151 C ATOM 25 C UNL d 1 16.750 -0.715 -7.252 0.00 0.00 0.179 C ATOM 26 C UNL d 1 16.254 0.974 -5.425 0.00 0.00 0.042 C ATOM 27 C UNL d 1 16.432 -1.045 -8.723 0.00 0.00 0.253 C ATOM 28 C UNL d 1 14.916 -1.144 -8.896 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 16.298 -1.795 -6.416 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 15.489 -2.165 -6.818 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 17.045 -2.304 -9.163 0.00 0.00 0.085 N ATOM 32 H UNL d 1 16.310 -2.992 -9.336 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 17.468 -2.149 -10.083 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 10.403 1.818 -7.319 0.00 0.00 0.184 C ATOM 35 O UNL d 1 10.436 0.682 -6.826 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 9.163 2.679 -7.124 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 8.127 2.254 -8.008 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 8.446 2.441 -8.913 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 12.681 2.639 -7.296 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 12.378 2.854 -6.394 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 15.166 2.843 -11.687 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 14.809 1.952 -11.861 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 11.117 6.188 -9.996 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 10.484 5.635 -9.480 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 16.955 6.869 -15.047 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 16.910 6.177 -16.276 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -4.9 2.474 5.415 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 14.447 5.771 -11.881 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 10.823 2.055 -11.480 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 16.701 2.386 -8.728 0.00 0.00 0.164 C ATOM 4 C UNL d 1 15.772 0.311 -7.574 0.00 0.00 0.127 C ATOM 5 C UNL d 1 16.949 0.927 -8.339 0.00 0.00 0.083 C ATOM 6 C UNL d 1 14.598 0.215 -8.550 0.00 0.00 0.088 C ATOM 7 C UNL d 1 15.272 2.598 -9.243 0.00 0.00 0.014 A ATOM 8 C UNL d 1 14.323 1.546 -9.242 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 14.931 3.808 -9.891 0.00 0.00 0.090 A ATOM 10 C UNL d 1 13.119 1.707 -9.949 0.00 0.00 0.088 A ATOM 11 C UNL d 1 13.739 3.949 -10.635 0.00 0.00 0.066 A ATOM 12 C UNL d 1 12.829 2.895 -10.646 0.00 0.00 0.066 A ATOM 13 C UNL d 1 13.479 5.121 -11.512 0.00 0.00 0.200 C ATOM 14 C UNL d 1 11.580 3.017 -11.408 0.00 0.00 0.197 C ATOM 15 C UNL d 1 12.128 5.390 -12.080 0.00 0.00 0.062 A ATOM 16 C UNL d 1 11.229 4.304 -12.053 0.00 0.00 0.032 A ATOM 17 C UNL d 1 11.704 6.583 -12.710 0.00 0.00 0.083 A ATOM 18 C UNL d 1 9.960 4.375 -12.656 0.00 0.00 0.017 A ATOM 19 C UNL d 1 10.422 6.621 -13.303 0.00 0.00 0.038 A ATOM 20 C UNL d 1 9.558 5.535 -13.290 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 17.045 3.341 -7.691 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 15.923 3.857 -6.934 0.00 0.00 0.263 C ATOM 23 O UNL d 1 15.721 5.266 -7.128 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 16.625 6.135 -6.436 0.00 0.00 0.151 C ATOM 25 C UNL d 1 16.622 5.854 -4.920 0.00 0.00 0.179 C ATOM 26 C UNL d 1 16.211 7.577 -6.737 0.00 0.00 0.042 C ATOM 27 C UNL d 1 16.969 4.367 -4.709 0.00 0.00 0.253 C ATOM 28 C UNL d 1 15.940 3.506 -5.442 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 15.340 6.130 -4.329 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 14.732 6.390 -5.045 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 16.984 3.990 -3.291 0.00 0.00 0.085 N ATOM 32 H UNL d 1 17.755 4.469 -2.825 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 16.144 4.376 -2.849 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 16.214 -1.085 -7.095 0.00 0.00 0.184 C ATOM 35 O UNL d 1 16.162 -2.077 -7.835 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 16.701 -1.249 -5.662 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 15.587 -1.343 -4.776 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 14.792 -1.411 -5.341 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 15.383 1.095 -6.445 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 14.449 1.366 -6.518 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 15.793 4.869 -9.775 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 16.563 4.590 -9.246 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 12.267 0.629 -9.968 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 11.552 0.780 -9.307 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 12.277 7.807 -12.890 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 12.302 8.502 -14.119 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL