MODEL 1 REMARK VINA RESULT: -4.4 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 0.604 15.461 -19.476 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 2.637 17.107 -14.975 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -3.578 16.005 -16.526 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -3.805 16.469 -14.030 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -4.317 16.787 -15.439 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -2.376 17.008 -13.935 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -2.067 15.963 -16.264 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -1.507 16.521 -15.088 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -1.190 15.516 -17.279 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -0.114 16.688 -15.005 0.00 0.00 0.088 A ATOM 11 C UNL d 1 0.206 15.726 -17.208 0.00 0.00 0.066 A ATOM 12 C UNL d 1 0.738 16.300 -16.057 0.00 0.00 0.066 A ATOM 13 C UNL d 1 1.109 15.481 -18.363 0.00 0.00 0.200 C ATOM 14 C UNL d 1 2.184 16.526 -15.955 0.00 0.00 0.197 C ATOM 15 C UNL d 1 2.590 15.449 -18.205 0.00 0.00 0.062 A ATOM 16 C UNL d 1 3.088 16.022 -17.016 0.00 0.00 0.032 A ATOM 17 C UNL d 1 3.527 14.988 -19.159 0.00 0.00 0.083 A ATOM 18 C UNL d 1 4.468 16.168 -16.784 0.00 0.00 0.017 A ATOM 19 C UNL d 1 4.906 15.147 -18.892 0.00 0.00 0.038 A ATOM 20 C UNL d 1 5.380 15.736 -17.728 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -4.117 14.680 -16.772 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -5.489 14.654 -17.239 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -5.788 13.486 -18.020 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -5.298 13.483 -19.366 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -5.790 14.720 -20.144 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -5.762 12.185 -20.029 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -5.352 15.977 -19.369 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -5.945 15.928 -17.961 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -7.222 14.726 -20.286 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -7.438 15.233 -21.091 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -5.781 17.219 -20.024 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -6.103 17.005 -20.969 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -6.620 17.559 -19.543 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 -4.737 17.181 -13.030 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -5.852 17.604 -13.362 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -4.254 17.394 -11.602 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -4.041 16.135 -10.965 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -4.177 16.285 -10.008 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 -3.799 15.068 -13.754 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -4.379 14.591 -14.376 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -1.727 14.854 -18.353 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -2.268 15.481 -18.868 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 0.367 17.296 -13.870 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 0.216 16.696 -13.102 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 3.411 14.368 -20.368 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 2.790 13.116 -20.565 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -3.6 3.417 7.678 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 -4.696 16.667 -15.931 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -2.255 17.484 -20.455 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 0.158 15.387 -14.797 0.00 0.00 0.164 C ATOM 4 C UNL d 1 2.197 15.099 -16.298 0.00 0.00 0.127 C ATOM 5 C UNL d 1 1.654 15.651 -14.976 0.00 0.00 0.083 C ATOM 6 C UNL d 1 1.564 15.918 -17.425 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -0.620 15.639 -16.095 0.00 0.00 0.014 A ATOM 8 C UNL d 1 0.046 15.979 -17.299 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -2.032 15.703 -16.067 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -0.707 16.445 -18.390 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -2.780 16.213 -17.152 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -2.108 16.568 -18.319 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -4.233 16.509 -17.051 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -2.860 17.096 -19.462 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -5.060 16.791 -18.257 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -4.342 17.126 -19.424 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -6.472 16.838 -18.315 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -4.990 17.529 -20.605 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -7.092 17.245 -19.519 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -6.370 17.596 -20.651 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -0.151 14.088 -14.229 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -0.379 13.034 -15.197 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -1.771 12.718 -15.357 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -2.364 11.932 -14.317 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -1.594 10.614 -14.102 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -3.822 11.670 -14.702 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -0.124 10.963 -13.799 0.00 0.00 0.253 C ATOM 28 C UNL d 1 0.449 11.764 -14.969 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -1.650 9.767 -15.264 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -2.573 9.756 -15.580 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 0.705 9.770 -13.586 0.00 0.00 0.085 N ATOM 32 H UNL d 1 1.019 9.750 -12.615 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 0.103 8.945 -13.673 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 3.728 15.273 -16.275 0.00 0.00 0.184 C ATOM 35 O UNL d 1 4.409 15.212 -17.308 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 4.421 15.498 -14.938 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 4.757 14.244 -14.346 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 4.741 13.586 -15.069 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 1.883 13.719 -16.485 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 2.694 13.196 -16.629 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -2.678 15.244 -14.948 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -2.069 15.303 -14.189 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -0.003 16.824 -19.508 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 0.945 16.936 -19.261 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -7.461 16.556 -17.419 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -7.529 15.371 -16.655 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -3.4 2.332 5.389 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 1.601 15.242 -15.321 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 2.219 16.852 -20.233 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -3.249 15.400 -17.035 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -4.220 16.326 -19.202 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -4.236 15.182 -18.182 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -2.860 16.289 -19.902 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -1.905 15.939 -17.540 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -1.707 16.264 -18.905 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -0.786 15.959 -16.676 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -0.404 16.510 -19.369 0.00 0.00 0.088 A ATOM 11 C UNL d 1 0.527 16.165 -17.156 0.00 0.00 0.066 A ATOM 12 C UNL d 1 0.707 16.456 -18.506 0.00 0.00 0.066 A ATOM 13 C UNL d 1 1.729 15.952 -16.309 0.00 0.00 0.200 C ATOM 14 C UNL d 1 2.060 16.678 -19.030 0.00 0.00 0.197 C ATOM 15 C UNL d 1 3.079 16.420 -16.732 0.00 0.00 0.062 A ATOM 16 C UNL d 1 3.215 16.725 -18.103 0.00 0.00 0.032 A ATOM 17 C UNL d 1 4.234 16.499 -15.920 0.00 0.00 0.083 A ATOM 18 C UNL d 1 4.457 17.066 -18.668 0.00 0.00 0.017 A ATOM 19 C UNL d 1 5.465 16.849 -16.520 0.00 0.00 0.038 A ATOM 20 C UNL d 1 5.588 17.121 -17.875 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -3.775 16.201 -15.946 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -4.643 15.493 -15.026 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -4.884 16.225 -13.814 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -3.820 16.227 -12.854 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -3.405 14.791 -12.475 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -4.294 17.012 -11.631 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -3.020 14.047 -13.769 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -4.215 14.052 -14.722 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -4.472 14.082 -11.821 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -4.688 13.301 -12.364 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -2.615 12.658 -13.519 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -3.213 12.032 -14.060 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -1.681 12.522 -13.918 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 -5.367 16.072 -20.199 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -5.594 14.946 -20.662 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -6.224 17.248 -20.645 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -7.193 17.555 -19.644 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -6.726 18.077 -18.961 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 -4.400 17.604 -18.592 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -3.617 17.849 -18.063 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -1.002 15.778 -15.334 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -0.776 14.859 -15.102 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -0.264 16.753 -20.714 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -0.910 17.450 -20.978 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 4.463 16.313 -14.589 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 4.670 15.054 -13.985 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -3.3 2.057 4.966 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 1.680 15.130 -15.233 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 2.000 15.041 -20.429 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -3.259 15.478 -16.635 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -4.318 15.828 -18.927 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -4.376 15.068 -17.597 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -3.051 15.373 -19.654 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -1.916 15.629 -17.360 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -1.816 15.484 -18.766 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -0.722 15.745 -16.611 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -0.545 15.378 -19.356 0.00 0.00 0.088 A ATOM 11 C UNL d 1 0.552 15.594 -17.204 0.00 0.00 0.066 A ATOM 12 C UNL d 1 0.631 15.426 -18.584 0.00 0.00 0.066 A ATOM 13 C UNL d 1 1.797 15.475 -16.401 0.00 0.00 0.200 C ATOM 14 C UNL d 1 1.942 15.271 -19.226 0.00 0.00 0.197 C ATOM 15 C UNL d 1 3.145 15.582 -17.026 0.00 0.00 0.062 A ATOM 16 C UNL d 1 3.180 15.427 -18.427 0.00 0.00 0.032 A ATOM 17 C UNL d 1 4.376 15.734 -16.347 0.00 0.00 0.083 A ATOM 18 C UNL d 1 4.393 15.388 -19.140 0.00 0.00 0.017 A ATOM 19 C UNL d 1 5.575 15.693 -17.094 0.00 0.00 0.038 A ATOM 20 C UNL d 1 5.595 15.514 -18.470 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -3.569 16.645 -15.831 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -3.978 16.361 -14.470 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -3.073 15.475 -13.791 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -3.165 14.089 -14.139 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -4.598 13.555 -13.942 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -2.160 13.322 -13.277 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -5.553 14.429 -14.778 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -5.427 15.883 -14.321 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -4.999 13.602 -12.561 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -5.467 14.446 -12.415 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -6.953 14.009 -14.653 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -7.103 13.617 -13.722 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -7.541 14.848 -14.670 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 -5.582 15.454 -19.726 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -5.775 14.305 -20.147 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -6.606 16.540 -20.028 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -7.065 17.131 -18.814 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -6.305 17.622 -18.443 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 -4.276 17.244 -18.747 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -3.383 17.531 -18.478 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -0.823 16.020 -15.271 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -0.503 16.928 -15.114 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -0.511 15.172 -20.714 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -0.076 15.947 -21.141 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 4.712 15.934 -15.040 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 4.668 14.934 -14.045 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -2.7 1.795 2.174 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 1.433 17.603 -18.646 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 2.325 14.512 -14.553 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -3.328 16.656 -16.937 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -4.167 15.027 -15.166 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -4.271 16.439 -15.753 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -2.780 14.901 -14.532 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -1.944 16.048 -16.676 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -1.674 15.307 -15.500 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -0.864 16.367 -17.531 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -0.343 14.987 -15.180 0.00 0.00 0.088 A ATOM 11 C UNL d 1 0.476 16.081 -17.184 0.00 0.00 0.066 A ATOM 12 C UNL d 1 0.726 15.375 -16.011 0.00 0.00 0.066 A ATOM 13 C UNL d 1 1.631 16.617 -17.951 0.00 0.00 0.200 C ATOM 14 C UNL d 1 2.107 15.061 -15.628 0.00 0.00 0.197 C ATOM 15 C UNL d 1 3.014 16.104 -17.743 0.00 0.00 0.062 A ATOM 16 C UNL d 1 3.221 15.376 -16.553 0.00 0.00 0.032 A ATOM 17 C UNL d 1 4.134 16.351 -18.570 0.00 0.00 0.083 A ATOM 18 C UNL d 1 4.499 14.931 -16.168 0.00 0.00 0.017 A ATOM 19 C UNL d 1 5.403 15.887 -18.155 0.00 0.00 0.038 A ATOM 20 C UNL d 1 5.595 15.194 -16.968 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -3.871 16.228 -18.213 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -5.111 15.483 -18.133 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -5.011 14.173 -18.714 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -5.033 14.113 -20.145 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -6.292 14.796 -20.714 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -4.965 12.640 -20.552 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -6.326 16.246 -20.193 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -6.342 16.226 -18.665 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -7.496 14.120 -20.312 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -7.964 13.839 -21.120 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -7.499 16.988 -20.673 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -7.929 16.473 -21.442 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -8.207 16.977 -19.933 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 -5.278 14.885 -14.107 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -5.180 15.395 -12.983 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -6.517 14.068 -14.449 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -7.216 14.672 -15.536 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -7.556 13.938 -16.085 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 -4.326 14.010 -16.156 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -3.752 13.246 -15.962 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -1.145 16.964 -18.734 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -1.052 16.300 -19.441 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -0.136 14.326 -13.994 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -0.234 14.968 -13.252 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 4.297 16.972 -19.774 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 5.489 17.604 -20.188 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -2.1 2.283 5.065 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 2.351 14.885 -15.848 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 1.269 16.387 -20.714 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -2.794 14.824 -15.888 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -4.456 15.659 -17.632 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -4.091 14.542 -16.648 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -3.397 15.651 -18.737 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -1.712 15.399 -16.811 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -1.983 15.694 -18.170 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -0.375 15.480 -16.360 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -0.913 15.974 -19.037 0.00 0.00 0.088 A ATOM 11 C UNL d 1 0.701 15.721 -17.244 0.00 0.00 0.066 A ATOM 12 C UNL d 1 0.420 15.983 -18.583 0.00 0.00 0.066 A ATOM 13 C UNL d 1 2.121 15.574 -16.832 0.00 0.00 0.200 C ATOM 14 C UNL d 1 1.517 16.239 -19.522 0.00 0.00 0.197 C ATOM 15 C UNL d 1 3.238 16.078 -17.679 0.00 0.00 0.062 A ATOM 16 C UNL d 1 2.908 16.351 -19.023 0.00 0.00 0.032 A ATOM 17 C UNL d 1 4.590 16.220 -17.289 0.00 0.00 0.083 A ATOM 18 C UNL d 1 3.884 16.722 -19.967 0.00 0.00 0.017 A ATOM 19 C UNL d 1 5.544 16.597 -18.262 0.00 0.00 0.038 A ATOM 20 C UNL d 1 5.207 16.838 -19.587 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -2.971 15.635 -14.698 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -4.114 15.284 -13.880 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -5.344 15.837 -14.375 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -5.556 17.232 -14.124 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -5.457 17.551 -12.619 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -6.929 17.604 -14.685 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -4.080 17.073 -12.118 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -3.946 15.573 -12.383 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -6.490 16.893 -11.865 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -6.060 16.378 -11.157 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -3.886 17.323 -10.685 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -3.415 16.520 -10.266 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -3.214 18.090 -10.583 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 -5.853 15.338 -18.197 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -6.880 15.850 -17.732 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -5.970 14.338 -19.339 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -6.343 13.058 -18.833 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -5.800 12.403 -19.316 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 -4.481 16.945 -17.013 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -3.671 17.094 -16.491 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -0.134 15.328 -15.018 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 0.043 14.386 -14.838 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -1.229 16.187 -20.357 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -2.179 16.443 -20.418 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 5.247 16.077 -16.103 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 5.349 17.087 -15.122 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -2.1 2.655 4.591 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 2.223 14.793 -16.327 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 1.386 17.604 -20.628 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -2.911 15.138 -16.423 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -4.459 16.527 -17.896 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -4.203 15.165 -17.241 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -3.374 16.731 -18.955 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -1.766 15.851 -17.151 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -1.977 16.514 -18.385 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -0.439 15.708 -16.684 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -0.865 16.931 -19.139 0.00 0.00 0.088 A ATOM 11 C UNL d 1 0.675 16.091 -17.464 0.00 0.00 0.066 A ATOM 12 C UNL d 1 0.451 16.718 -18.687 0.00 0.00 0.066 A ATOM 13 C UNL d 1 2.070 15.732 -17.095 0.00 0.00 0.200 C ATOM 14 C UNL d 1 1.590 17.129 -19.516 0.00 0.00 0.197 C ATOM 15 C UNL d 1 3.243 16.356 -17.768 0.00 0.00 0.062 A ATOM 16 C UNL d 1 2.971 16.998 -18.994 0.00 0.00 0.032 A ATOM 17 C UNL d 1 4.590 16.286 -17.344 0.00 0.00 0.083 A ATOM 18 C UNL d 1 3.997 17.530 -19.798 0.00 0.00 0.017 A ATOM 19 C UNL d 1 5.595 16.833 -18.174 0.00 0.00 0.038 A ATOM 20 C UNL d 1 5.314 17.440 -19.390 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -3.063 15.616 -15.061 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -3.320 14.587 -14.074 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -2.207 13.697 -13.896 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -2.016 12.711 -14.917 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -3.286 11.859 -15.117 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -0.821 11.845 -14.515 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -4.454 12.811 -15.439 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -4.620 13.803 -14.289 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -3.607 11.095 -13.942 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -4.185 10.358 -14.214 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -5.721 12.097 -15.641 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -6.028 11.703 -14.750 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -6.442 12.787 -15.873 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 -5.860 16.474 -18.537 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -6.088 16.961 -19.653 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -6.998 15.830 -17.758 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -7.283 16.594 -16.587 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -8.256 16.691 -16.554 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 -4.410 17.603 -16.958 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -4.494 17.270 -16.045 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -0.247 15.189 -15.429 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -0.170 15.926 -14.795 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -1.128 17.508 -20.357 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -1.118 16.806 -21.049 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 5.202 15.785 -16.233 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 5.422 16.517 -15.046 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -2.0 2.667 3.731 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 0.902 14.623 -18.969 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 2.737 17.581 -15.098 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -3.200 15.060 -15.893 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -3.426 16.028 -13.546 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -4.037 15.922 -14.947 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -2.124 16.822 -13.679 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -1.701 15.350 -15.745 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -1.218 16.251 -14.764 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -0.791 14.851 -16.705 0.00 0.00 0.090 A ATOM 10 C UNL d 1 0.119 16.680 -14.826 0.00 0.00 0.088 A ATOM 11 C UNL d 1 0.540 15.318 -16.788 0.00 0.00 0.066 A ATOM 12 C UNL d 1 0.992 16.223 -15.832 0.00 0.00 0.066 A ATOM 13 C UNL d 1 1.433 14.984 -17.929 0.00 0.00 0.200 C ATOM 14 C UNL d 1 2.371 16.722 -15.893 0.00 0.00 0.197 C ATOM 15 C UNL d 1 2.897 15.256 -17.882 0.00 0.00 0.062 A ATOM 16 C UNL d 1 3.317 16.162 -16.887 0.00 0.00 0.032 A ATOM 17 C UNL d 1 3.871 14.766 -18.783 0.00 0.00 0.083 A ATOM 18 C UNL d 1 4.651 16.602 -16.798 0.00 0.00 0.017 A ATOM 19 C UNL d 1 5.202 15.226 -18.663 0.00 0.00 0.038 A ATOM 20 C UNL d 1 5.595 16.138 -17.693 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -3.484 13.639 -15.806 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -3.135 13.021 -14.543 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -1.771 13.264 -14.162 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -0.777 12.493 -14.848 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -1.050 10.982 -14.717 0.00 0.00 0.179 C ATOM 26 C UNL d 1 0.588 12.866 -14.266 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -2.470 10.705 -15.250 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -3.474 11.529 -14.444 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -0.963 10.540 -13.351 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -1.087 11.319 -12.777 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -2.836 9.286 -15.161 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -2.203 8.817 -14.511 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -3.754 9.222 -14.709 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 -4.441 16.769 -12.655 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -5.566 17.083 -13.066 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -4.033 17.148 -11.238 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -5.193 17.391 -10.444 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -4.971 17.098 -9.537 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 -3.141 14.750 -12.976 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -2.633 14.846 -12.149 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -1.228 13.877 -17.566 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -0.466 13.331 -17.833 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 0.513 17.604 -13.889 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 0.667 17.141 -13.033 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 3.834 13.878 -19.818 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 4.706 12.776 -19.954 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -1.6 2.121 5.152 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 1.486 14.139 -16.111 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 1.074 17.018 -20.429 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -3.488 13.593 -17.315 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -4.918 14.780 -19.059 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -4.562 13.446 -18.394 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -3.690 15.233 -19.852 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -2.364 14.537 -17.761 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -2.428 15.227 -18.997 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -1.162 14.599 -17.019 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -1.279 15.875 -19.481 0.00 0.00 0.088 A ATOM 11 C UNL d 1 0.002 15.215 -17.530 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -0.070 15.866 -18.758 0.00 0.00 0.066 A ATOM 13 C UNL d 1 1.329 15.082 -16.873 0.00 0.00 0.200 C ATOM 14 C UNL d 1 1.124 16.518 -19.310 0.00 0.00 0.197 C ATOM 15 C UNL d 1 2.484 15.939 -17.262 0.00 0.00 0.062 A ATOM 16 C UNL d 1 2.364 16.598 -18.503 0.00 0.00 0.032 A ATOM 17 C UNL d 1 3.702 16.078 -16.556 0.00 0.00 0.083 A ATOM 18 C UNL d 1 3.421 17.346 -19.052 0.00 0.00 0.017 A ATOM 19 C UNL d 1 4.742 16.840 -17.135 0.00 0.00 0.038 A ATOM 20 C UNL d 1 4.617 17.462 -18.370 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -4.006 13.955 -16.009 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -3.482 15.190 -15.461 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -3.159 15.087 -14.065 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -4.266 15.119 -13.156 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -5.121 16.386 -13.359 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -3.706 15.045 -11.735 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -5.577 16.425 -14.831 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -4.344 16.429 -15.734 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -4.381 17.583 -13.060 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -3.814 17.782 -13.829 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -6.395 17.604 -15.134 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -6.456 17.718 -16.147 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -7.358 17.407 -14.844 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 -6.119 14.524 -19.990 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -6.183 13.521 -20.714 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -7.241 15.552 -20.039 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -6.725 16.819 -20.442 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -7.457 17.460 -20.333 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 -5.264 15.789 -18.110 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -5.020 15.513 -17.207 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -1.147 14.046 -15.764 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -0.403 13.418 -15.708 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -1.380 16.471 -20.714 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -1.293 17.446 -20.603 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 4.148 15.624 -15.349 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 3.609 16.013 -14.104 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL