MODEL 1 REMARK VINA RESULT: -7.6 0.000 0.000 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_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 0.005 4.681 12.836 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 4.941 4.638 11.183 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 0.570 -0.171 11.219 0.00 0.00 0.164 C ATOM 4 C UNL d 1 2.466 -1.287 9.932 0.00 0.00 0.127 C ATOM 5 C UNL d 1 1.461 -1.407 11.082 0.00 0.00 0.083 C ATOM 6 C UNL d 1 3.458 -0.185 10.310 0.00 0.00 0.088 C ATOM 7 C UNL d 1 1.373 1.125 11.051 0.00 0.00 0.014 A ATOM 8 C UNL d 1 2.749 1.102 10.717 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 0.786 2.364 11.399 0.00 0.00 0.090 A ATOM 10 C UNL d 1 3.500 2.285 10.822 0.00 0.00 0.088 A ATOM 11 C UNL d 1 1.555 3.541 11.543 0.00 0.00 0.066 A ATOM 12 C UNL d 1 2.912 3.496 11.236 0.00 0.00 0.066 A ATOM 13 C UNL d 1 1.001 4.787 12.135 0.00 0.00 0.200 C ATOM 14 C UNL d 1 3.732 4.705 11.374 0.00 0.00 0.197 C ATOM 15 C UNL d 1 1.725 6.086 12.043 0.00 0.00 0.062 A ATOM 16 C UNL d 1 3.093 5.999 11.710 0.00 0.00 0.032 A ATOM 17 C UNL d 1 1.198 7.364 12.339 0.00 0.00 0.083 A ATOM 18 C UNL d 1 3.928 7.131 11.700 0.00 0.00 0.017 A ATOM 19 C UNL d 1 2.065 8.481 12.317 0.00 0.00 0.038 A ATOM 20 C UNL d 1 3.415 8.375 12.012 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -0.604 -0.191 10.366 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -1.829 -0.609 11.018 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -2.125 -1.998 10.807 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -2.657 -2.343 9.522 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -3.925 -1.527 9.204 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -2.945 -3.846 9.523 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -3.569 -0.031 9.303 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -3.050 0.266 10.710 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -4.994 -1.822 10.121 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -5.808 -1.946 9.599 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -4.718 0.839 9.024 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -5.575 0.287 9.070 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -4.806 1.507 9.797 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 3.174 -2.650 9.794 0.00 0.00 0.184 C ATOM 35 O UNL d 1 3.034 -3.548 10.635 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 4.093 -2.881 8.603 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 3.344 -3.382 7.497 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 3.993 -3.786 6.887 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 1.841 -0.953 8.692 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 1.070 -1.527 8.528 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -0.571 2.407 11.588 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -0.758 2.278 12.536 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 4.843 2.189 10.550 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 5.043 1.267 10.264 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -0.048 7.818 12.660 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -0.302 8.972 13.432 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -6.2 1.190 1.298 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 -0.037 4.851 13.196 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 4.726 5.517 11.202 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 1.114 0.124 11.519 0.00 0.00 0.164 C ATOM 4 C UNL d 1 3.058 -0.711 10.097 0.00 0.00 0.127 C ATOM 5 C UNL d 1 2.163 -0.970 11.315 0.00 0.00 0.083 C ATOM 6 C UNL d 1 3.902 0.525 10.411 0.00 0.00 0.088 C ATOM 7 C UNL d 1 1.705 1.522 11.302 0.00 0.00 0.014 A ATOM 8 C UNL d 1 3.044 1.698 10.873 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 0.971 2.665 11.695 0.00 0.00 0.090 A ATOM 10 C UNL d 1 3.621 2.978 10.931 0.00 0.00 0.088 A ATOM 11 C UNL d 1 1.568 3.942 11.792 0.00 0.00 0.066 A ATOM 12 C UNL d 1 2.893 4.092 11.391 0.00 0.00 0.066 A ATOM 13 C UNL d 1 0.882 5.097 12.427 0.00 0.00 0.200 C ATOM 14 C UNL d 1 3.537 5.409 11.478 0.00 0.00 0.197 C ATOM 15 C UNL d 1 1.401 6.487 12.291 0.00 0.00 0.062 A ATOM 16 C UNL d 1 2.741 6.598 11.863 0.00 0.00 0.032 A ATOM 17 C UNL d 1 0.716 7.677 12.630 0.00 0.00 0.083 A ATOM 18 C UNL d 1 3.400 7.839 11.800 0.00 0.00 0.017 A ATOM 19 C UNL d 1 1.408 8.907 12.553 0.00 0.00 0.038 A ATOM 20 C UNL d 1 2.734 8.997 12.154 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -0.101 -0.071 10.750 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -0.613 -1.426 10.744 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -0.330 -2.123 9.520 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -1.145 -1.779 8.394 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -2.643 -1.956 8.712 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -0.715 -2.659 7.219 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -2.974 -1.101 9.951 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -2.095 -1.554 11.117 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -2.973 -3.330 8.982 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -2.944 -3.458 9.949 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -4.383 -1.206 10.346 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -4.903 -1.685 9.609 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -4.443 -1.840 11.149 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 3.944 -1.957 9.904 0.00 0.00 0.184 C ATOM 35 O UNL d 1 4.346 -2.629 10.863 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 4.358 -2.350 8.492 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 3.923 -3.678 8.207 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 3.439 -3.984 9.000 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 2.306 -0.478 8.906 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 2.221 -1.297 8.384 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -0.362 2.511 11.980 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -0.572 3.027 12.779 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 4.941 3.077 10.565 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 5.052 3.871 9.991 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -0.557 7.946 13.039 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -1.121 7.482 14.247 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -6.2 1.509 1.738 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 0.109 3.696 13.198 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 4.549 4.745 10.690 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 1.549 -0.957 11.537 0.00 0.00 0.164 C ATOM 4 C UNL d 1 3.410 -1.653 9.940 0.00 0.00 0.127 C ATOM 5 C UNL d 1 2.676 -1.951 11.252 0.00 0.00 0.083 C ATOM 6 C UNL d 1 4.154 -0.329 10.129 0.00 0.00 0.088 C ATOM 7 C UNL d 1 1.972 0.482 11.221 0.00 0.00 0.014 A ATOM 8 C UNL d 1 3.234 0.771 10.646 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 1.171 1.562 11.659 0.00 0.00 0.090 A ATOM 10 C UNL d 1 3.682 2.103 10.608 0.00 0.00 0.088 A ATOM 11 C UNL d 1 1.643 2.894 11.656 0.00 0.00 0.066 A ATOM 12 C UNL d 1 2.898 3.157 11.113 0.00 0.00 0.066 A ATOM 13 C UNL d 1 0.914 4.001 12.329 0.00 0.00 0.200 C ATOM 14 C UNL d 1 3.411 4.532 11.094 0.00 0.00 0.197 C ATOM 15 C UNL d 1 1.274 5.428 12.100 0.00 0.00 0.062 A ATOM 16 C UNL d 1 2.544 5.652 11.529 0.00 0.00 0.032 A ATOM 17 C UNL d 1 0.511 6.558 12.478 0.00 0.00 0.083 A ATOM 18 C UNL d 1 3.065 6.948 11.363 0.00 0.00 0.017 A ATOM 19 C UNL d 1 1.064 7.846 12.294 0.00 0.00 0.038 A ATOM 20 C UNL d 1 2.326 8.049 11.754 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 0.287 -1.298 10.908 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -0.363 -0.208 10.209 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -1.767 -0.118 10.501 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -2.611 -1.077 9.853 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -2.435 -1.032 8.322 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -4.055 -0.779 10.258 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -0.945 -1.261 8.004 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -0.116 -0.178 8.696 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -2.848 0.232 7.774 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -2.082 0.836 7.807 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -0.666 -1.228 6.563 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -1.548 -1.172 6.053 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -0.195 -0.343 6.350 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 4.392 -2.813 9.687 0.00 0.00 0.184 C ATOM 35 O UNL d 1 4.812 -3.527 10.608 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 4.880 -3.064 8.267 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 3.882 -3.759 7.523 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 3.169 -3.977 8.157 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 2.519 -1.539 8.830 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 1.605 -1.388 9.134 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -0.103 1.291 12.087 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -0.427 2.050 12.606 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 4.941 2.315 10.101 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 5.551 1.635 10.473 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -0.734 6.717 13.013 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -1.141 7.842 13.761 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -5.3 3.563 7.100 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 1.616 -1.935 8.389 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 1.843 2.087 11.688 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -3.036 0.195 7.833 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -4.188 2.045 9.154 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -3.894 1.459 7.769 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -2.861 2.555 9.721 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -1.895 0.337 8.849 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -1.772 1.491 9.662 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -0.847 -0.612 8.867 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -0.586 1.694 10.388 0.00 0.00 0.088 A ATOM 11 C UNL d 1 0.359 -0.382 9.565 0.00 0.00 0.066 A ATOM 12 C UNL d 1 0.475 0.770 10.338 0.00 0.00 0.066 A ATOM 13 C UNL d 1 1.554 -1.252 9.402 0.00 0.00 0.200 C ATOM 14 C UNL d 1 1.717 1.031 11.076 0.00 0.00 0.197 C ATOM 15 C UNL d 1 2.719 -1.163 10.326 0.00 0.00 0.062 A ATOM 16 C UNL d 1 2.789 0.009 11.106 0.00 0.00 0.032 A ATOM 17 C UNL d 1 3.785 -2.087 10.425 0.00 0.00 0.083 A ATOM 18 C UNL d 1 3.891 0.283 11.937 0.00 0.00 0.017 A ATOM 19 C UNL d 1 4.875 -1.782 11.271 0.00 0.00 0.038 A ATOM 20 C UNL d 1 4.941 -0.612 12.014 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -3.793 -1.025 8.043 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -4.395 -1.155 9.355 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -3.634 -1.998 10.235 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -3.744 -3.409 10.011 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -5.215 -3.869 10.058 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -2.903 -4.118 11.074 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -6.005 -3.053 9.017 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -5.872 -1.565 9.345 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -5.796 -3.669 11.358 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -5.086 -3.767 12.020 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -7.428 -3.409 8.986 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -7.582 -4.225 9.580 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -7.955 -2.660 9.445 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 -5.192 3.199 8.963 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -5.804 3.364 7.899 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -5.412 4.177 10.109 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -5.372 5.517 9.622 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -4.426 5.745 9.524 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 -4.743 1.081 10.050 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -5.053 0.295 9.562 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -1.029 -1.789 8.187 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -1.978 -2.015 8.203 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -0.495 2.862 11.106 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -1.250 3.445 10.858 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 4.030 -3.305 9.861 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 4.674 -3.492 8.619 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -5.1 1.670 2.424 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 0.924 5.075 13.243 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 4.924 3.216 10.479 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -0.537 0.224 12.340 0.00 0.00 0.164 C ATOM 4 C UNL d 1 0.473 -1.565 10.830 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -0.153 -1.250 12.193 0.00 0.00 0.083 C ATOM 6 C UNL d 1 1.824 -0.849 10.777 0.00 0.00 0.088 C ATOM 7 C UNL d 1 0.550 1.148 11.777 0.00 0.00 0.014 A ATOM 8 C UNL d 1 1.698 0.629 11.129 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 0.503 2.535 12.052 0.00 0.00 0.090 A ATOM 10 C UNL d 1 2.779 1.485 10.858 0.00 0.00 0.088 A ATOM 11 C UNL d 1 1.609 3.382 11.816 0.00 0.00 0.066 A ATOM 12 C UNL d 1 2.740 2.850 11.203 0.00 0.00 0.066 A ATOM 13 C UNL d 1 1.664 4.781 12.315 0.00 0.00 0.200 C ATOM 14 C UNL d 1 3.902 3.709 10.943 0.00 0.00 0.197 C ATOM 15 C UNL d 1 2.701 5.741 11.843 0.00 0.00 0.062 A ATOM 16 C UNL d 1 3.821 5.164 11.209 0.00 0.00 0.032 A ATOM 17 C UNL d 1 2.706 7.140 12.049 0.00 0.00 0.083 A ATOM 18 C UNL d 1 4.930 5.935 10.817 0.00 0.00 0.017 A ATOM 19 C UNL d 1 3.835 7.885 11.639 0.00 0.00 0.038 A ATOM 20 C UNL d 1 4.941 7.299 11.039 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -1.847 0.550 11.809 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -2.039 0.232 10.409 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -2.338 1.390 9.612 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -3.674 1.896 9.710 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -4.712 0.805 9.381 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -3.794 3.087 8.757 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -4.472 -0.385 10.329 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -3.043 -0.894 10.137 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -4.602 0.356 8.019 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -3.654 0.328 7.791 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -5.408 -1.491 10.092 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -5.947 -1.661 10.943 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -6.105 -1.176 9.411 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 0.650 -3.094 10.747 0.00 0.00 0.184 C ATOM 35 O UNL d 1 1.764 -3.629 10.829 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -0.581 -3.963 10.527 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -1.055 -3.811 9.191 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -1.807 -3.186 9.236 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 -0.337 -1.124 9.741 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -0.260 -0.159 9.621 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -0.661 3.056 12.553 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -1.107 2.371 13.084 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 3.891 0.913 10.290 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 4.682 1.158 10.826 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 1.807 8.017 12.583 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 0.552 8.317 12.012 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL