MODEL 1 REMARK VINA RESULT: -4.2 0.000 0.000 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 5.049 -4.056 9.942 0.00 0.00 0.055 C ATOM 2 C UNL d 1 6.014 -4.511 9.033 0.00 0.00 0.055 C ATOM 3 C UNL d 1 3.814 -3.584 9.459 0.00 0.00 0.018 C ATOM 4 C UNL d 1 5.810 -4.313 7.660 0.00 0.00 0.018 C ATOM 5 C UNL d 1 3.594 -3.449 8.088 0.00 0.00 0.001 C ATOM 6 C UNL d 1 4.611 -3.766 7.192 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 5.299 -3.842 11.390 0.00 0.00 0.294 C ATOM 8 O UNL d 1 6.270 -3.231 11.803 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 4.472 -4.634 12.114 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 4.101 -4.207 13.441 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 4.155 -5.313 14.492 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 4.132 -6.727 13.916 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 4.627 -7.805 14.878 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 7.250 -5.200 9.451 0.00 0.00 0.294 C ATOM 15 O UNL d 1 7.316 -5.951 10.408 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 8.288 -4.774 8.684 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 9.610 -5.124 9.132 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 10.308 -3.967 9.847 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 9.671 -3.617 11.192 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 10.457 -2.537 11.924 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 2 REMARK VINA RESULT: -4.2 0.159 5.354 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 5.950 -4.430 9.105 0.00 0.00 0.055 C ATOM 2 C UNL d 1 5.013 -3.945 10.028 0.00 0.00 0.055 C ATOM 3 C UNL d 1 5.683 -4.322 7.728 0.00 0.00 0.018 C ATOM 4 C UNL d 1 3.750 -3.539 9.572 0.00 0.00 0.018 C ATOM 5 C UNL d 1 4.447 -3.857 7.280 0.00 0.00 0.001 C ATOM 6 C UNL d 1 3.463 -3.513 8.204 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 7.138 -5.242 9.470 0.00 0.00 0.294 C ATOM 8 O UNL d 1 7.213 -5.859 10.519 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 8.157 -4.959 8.622 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 9.507 -5.222 9.060 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 10.199 -4.025 9.705 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 9.529 -3.527 10.984 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 10.457 -2.759 11.922 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 5.288 -3.838 11.473 0.00 0.00 0.294 C ATOM 15 O UNL d 1 6.218 -3.203 11.940 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 4.428 -4.635 12.160 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 4.087 -4.219 13.495 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 4.128 -5.376 14.493 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 4.186 -6.749 13.824 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 4.517 -7.850 14.823 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 3 REMARK VINA RESULT: -3.5 1.551 5.569 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 5.708 -3.610 10.452 0.00 0.00 0.055 C ATOM 2 C UNL d 1 4.530 -3.962 11.125 0.00 0.00 0.055 C ATOM 3 C UNL d 1 5.638 -3.180 9.114 0.00 0.00 0.018 C ATOM 4 C UNL d 1 3.332 -4.063 10.402 0.00 0.00 0.018 C ATOM 5 C UNL d 1 4.429 -3.223 8.419 0.00 0.00 0.001 C ATOM 6 C UNL d 1 3.288 -3.712 9.049 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 7.075 -3.845 10.983 0.00 0.00 0.294 C ATOM 8 O UNL d 1 7.740 -2.961 11.494 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 7.519 -5.057 10.568 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 8.670 -5.104 9.698 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 8.811 -6.409 8.919 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 7.686 -6.668 7.919 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 7.171 -5.415 7.213 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 4.481 -4.235 12.573 0.00 0.00 0.294 C ATOM 15 O UNL d 1 4.835 -3.438 13.425 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 4.101 -5.523 12.780 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 4.127 -5.995 14.140 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 4.263 -7.515 14.226 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 4.754 -8.001 15.589 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 4.333 -9.439 15.861 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 4 REMARK VINA RESULT: -3.5 1.566 2.570 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 4.537 -4.077 10.994 0.00 0.00 0.055 C ATOM 2 C UNL d 1 5.716 -3.694 10.341 0.00 0.00 0.055 C ATOM 3 C UNL d 1 3.327 -4.102 10.276 0.00 0.00 0.018 C ATOM 4 C UNL d 1 5.642 -3.164 9.045 0.00 0.00 0.018 C ATOM 5 C UNL d 1 3.272 -3.632 8.964 0.00 0.00 0.001 C ATOM 6 C UNL d 1 4.419 -3.116 8.367 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 4.420 -4.272 12.461 0.00 0.00 0.294 C ATOM 8 O UNL d 1 4.543 -3.356 13.256 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 4.436 -5.598 12.743 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 4.111 -6.018 14.085 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 4.131 -7.530 14.289 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 4.805 -7.981 15.583 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 4.382 -9.367 16.063 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 7.052 -3.824 10.953 0.00 0.00 0.294 C ATOM 15 O UNL d 1 7.618 -2.919 11.542 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 7.572 -5.043 10.656 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 8.565 -5.087 9.614 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 8.708 -6.482 9.004 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 7.781 -6.716 7.811 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 7.193 -5.411 7.290 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 5 REMARK VINA RESULT: -3.2 0.741 5.186 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 6.134 -4.450 8.712 0.00 0.00 0.055 C ATOM 2 C UNL d 1 5.220 -3.998 9.674 0.00 0.00 0.055 C ATOM 3 C UNL d 1 5.825 -4.310 7.347 0.00 0.00 0.018 C ATOM 4 C UNL d 1 3.941 -3.593 9.267 0.00 0.00 0.018 C ATOM 5 C UNL d 1 4.572 -3.847 6.948 0.00 0.00 0.001 C ATOM 6 C UNL d 1 3.613 -3.536 7.908 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 7.340 -5.259 9.022 0.00 0.00 0.294 C ATOM 8 O UNL d 1 7.314 -6.208 9.786 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 8.443 -4.621 8.559 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 9.739 -5.110 8.963 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 10.457 -4.218 9.972 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 9.524 -3.447 10.904 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 10.242 -2.590 11.943 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 5.537 -3.924 11.113 0.00 0.00 0.294 C ATOM 15 O UNL d 1 6.291 -3.098 11.598 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 4.958 -4.968 11.760 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 3.954 -4.646 12.741 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 4.050 -5.530 13.984 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 4.390 -4.749 15.253 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 4.825 -3.324 14.939 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 6 REMARK VINA RESULT: -3.1 1.076 1.426 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 5.313 -4.097 9.227 0.00 0.00 0.055 C ATOM 2 C UNL d 1 6.091 -4.627 8.189 0.00 0.00 0.055 C ATOM 3 C UNL d 1 4.033 -3.587 8.941 0.00 0.00 0.018 C ATOM 4 C UNL d 1 5.663 -4.468 6.863 0.00 0.00 0.018 C ATOM 5 C UNL d 1 3.588 -3.490 7.622 0.00 0.00 0.001 C ATOM 6 C UNL d 1 4.424 -3.884 6.581 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 5.815 -3.843 10.601 0.00 0.00 0.294 C ATOM 8 O UNL d 1 6.726 -3.066 10.833 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 5.309 -4.774 11.447 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 4.308 -4.363 12.401 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 4.062 -5.369 13.522 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 4.371 -4.840 14.920 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 4.402 -3.317 15.023 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 7.352 -5.355 8.420 0.00 0.00 0.294 C ATOM 15 O UNL d 1 7.559 -6.492 8.032 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 8.168 -4.611 9.212 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 9.563 -4.965 9.219 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 10.400 -4.018 10.079 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 9.670 -3.537 11.332 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 10.457 -2.459 12.064 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 7 REMARK VINA RESULT: -3.0 1.229 5.518 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 5.732 -4.162 10.108 0.00 0.00 0.055 C ATOM 2 C UNL d 1 4.539 -4.021 10.830 0.00 0.00 0.055 C ATOM 3 C UNL d 1 5.757 -3.825 8.742 0.00 0.00 0.018 C ATOM 4 C UNL d 1 3.352 -3.730 10.142 0.00 0.00 0.018 C ATOM 5 C UNL d 1 4.582 -3.475 8.077 0.00 0.00 0.001 C ATOM 6 C UNL d 1 3.372 -3.477 8.767 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 6.948 -4.838 10.627 0.00 0.00 0.294 C ATOM 8 O UNL d 1 6.931 -5.982 11.050 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 7.935 -3.926 10.798 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 9.268 -4.266 10.361 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 9.333 -4.855 8.955 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 8.950 -6.331 8.873 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 7.933 -6.656 7.781 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 4.465 -4.162 12.296 0.00 0.00 0.294 C ATOM 15 O UNL d 1 4.862 -3.316 13.079 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 4.004 -5.401 12.611 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 4.130 -5.810 13.985 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 4.251 -7.326 14.133 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 4.767 -7.759 15.505 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 4.337 -9.180 15.847 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 8 REMARK VINA RESULT: -2.6 1.249 5.899 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 8.165 -4.789 9.694 0.00 0.00 0.055 C ATOM 2 C UNL d 1 7.505 -4.057 10.691 0.00 0.00 0.055 C ATOM 3 C UNL d 1 9.569 -4.743 9.619 0.00 0.00 0.018 C ATOM 4 C UNL d 1 8.235 -3.147 11.470 0.00 0.00 0.018 C ATOM 5 C UNL d 1 10.295 -3.882 10.442 0.00 0.00 0.001 C ATOM 6 C UNL d 1 9.623 -3.048 11.331 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 7.480 -5.468 8.565 0.00 0.00 0.294 C ATOM 8 O UNL d 1 7.686 -6.636 8.281 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 6.854 -4.545 7.795 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 6.051 -5.006 6.688 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 4.900 -4.073 6.321 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 4.391 -3.217 7.478 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 3.083 -3.708 8.095 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 6.063 -4.195 10.969 0.00 0.00 0.294 C ATOM 15 O UNL d 1 5.277 -4.739 10.213 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 5.756 -3.533 12.115 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 4.458 -3.788 12.682 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 4.445 -3.631 14.202 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 4.330 -4.962 14.945 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 4.042 -6.116 13.993 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 9 REMARK VINA RESULT: -2.3 1.171 4.103 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 7.494 -3.919 10.748 0.00 0.00 0.055 C ATOM 2 C UNL d 1 8.193 -4.604 9.745 0.00 0.00 0.055 C ATOM 3 C UNL d 1 8.195 -3.062 11.616 0.00 0.00 0.018 C ATOM 4 C UNL d 1 9.595 -4.574 9.743 0.00 0.00 0.018 C ATOM 5 C UNL d 1 9.587 -2.988 11.567 0.00 0.00 0.001 C ATOM 6 C UNL d 1 10.289 -3.782 10.664 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 6.076 -4.178 11.104 0.00 0.00 0.294 C ATOM 8 O UNL d 1 5.278 -4.651 10.313 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 5.787 -3.573 12.282 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 4.469 -3.753 12.841 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 4.421 -4.704 14.034 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 3.903 -6.102 13.703 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 4.455 -7.206 14.602 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 7.523 -5.366 8.674 0.00 0.00 0.294 C ATOM 15 O UNL d 1 7.651 -6.567 8.515 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 6.857 -4.509 7.856 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 6.162 -5.090 6.737 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 4.944 -4.268 6.317 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 4.480 -3.285 7.392 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 3.148 -3.705 8.000 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL