MODEL 1 REMARK VINA RESULT: 38.6 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_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 21.083 -7.008 -4.117 0.00 0.00 0.017 A ATOM 2 C UNL d 1 19.052 -8.983 -4.872 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 20.431 -9.319 -4.960 0.00 0.00 0.025 A ATOM 4 C UNL d 1 18.025 -9.932 -5.250 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 19.711 -6.734 -3.973 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 21.392 -8.284 -4.665 0.00 0.00 0.089 A ATOM 7 C UNL d 1 18.754 -7.686 -4.391 0.00 0.00 0.020 A ATOM 8 C UNL d 1 20.773 -10.649 -5.354 0.00 0.00 0.051 A ATOM 9 C UNL d 1 18.433 -11.203 -5.685 0.00 0.00 0.107 A ATOM 10 C UNL d 1 19.778 -11.563 -5.719 0.00 0.00 0.113 A ATOM 11 C UNL d 1 19.112 -5.442 -3.462 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 22.154 -6.025 -3.723 0.00 0.00 0.017 A ATOM 13 C UNL d 1 23.207 -5.659 -4.582 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 24.166 -4.713 -4.161 0.00 0.00 0.020 A ATOM 15 C UNL d 1 23.405 -6.146 -5.997 0.00 0.00 0.049 C ATOM 16 C UNL d 1 24.228 -4.134 -2.876 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 23.216 -4.537 -1.958 0.00 0.00 0.025 A ATOM 18 C UNL d 1 25.253 -3.187 -2.495 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 22.168 -5.398 -2.448 0.00 0.00 0.089 A ATOM 20 C UNL d 1 23.298 -4.038 -0.620 0.00 0.00 0.051 A ATOM 21 C UNL d 1 24.283 -3.124 -0.258 0.00 0.00 0.113 A ATOM 22 C UNL d 1 25.230 -2.689 -1.182 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 21.080 -5.557 -1.610 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 21.367 -5.901 -0.748 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 22.424 -4.571 0.458 0.00 0.00 0.273 C ATOM 26 O UNL d 1 21.345 -4.083 0.773 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 24.399 -2.654 1.026 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 25.303 -2.288 1.087 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 26.125 -1.787 -0.661 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 25.792 -0.884 -0.750 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 26.354 -2.766 -3.479 0.00 0.00 0.014 C ATOM 32 C UNL d 1 27.517 -2.013 -2.821 0.00 0.00 0.015 C ATOM 33 C UNL d 1 26.803 -3.925 -4.374 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 22.704 -8.570 -5.000 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 22.947 -8.124 -5.829 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 22.162 -11.156 -5.261 0.00 0.00 0.273 C ATOM 37 O UNL d 1 22.529 -12.249 -5.674 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 16.535 -9.579 -5.143 0.00 0.00 0.014 C ATOM 39 C UNL d 1 15.972 -9.699 -3.722 0.00 0.00 0.015 C ATOM 40 C UNL d 1 16.209 -8.244 -5.820 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 20.074 -12.856 -6.064 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 19.614 -13.408 -5.401 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 17.589 -12.220 -6.067 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 18.064 -12.887 -6.580 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: 40.7 1.456 9.346 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 22.498 -5.384 -3.579 0.00 0.00 0.017 A ATOM 2 C UNL d 1 25.135 -4.122 -3.356 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 24.304 -4.231 -2.207 0.00 0.00 0.025 A ATOM 4 C UNL d 1 26.436 -3.492 -3.281 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 23.373 -5.325 -4.679 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 22.981 -4.777 -2.387 0.00 0.00 0.089 A ATOM 7 C UNL d 1 24.618 -4.667 -4.555 0.00 0.00 0.020 A ATOM 8 C UNL d 1 24.825 -3.775 -0.958 0.00 0.00 0.051 A ATOM 9 C UNL d 1 26.864 -3.011 -2.033 0.00 0.00 0.107 A ATOM 10 C UNL d 1 26.084 -3.166 -0.889 0.00 0.00 0.113 A ATOM 11 C UNL d 1 23.090 -5.850 -6.070 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 21.144 -6.040 -3.653 0.00 0.00 0.017 A ATOM 13 C UNL d 1 20.046 -5.610 -2.887 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 18.795 -6.252 -3.020 0.00 0.00 0.020 A ATOM 15 C UNL d 1 20.036 -4.441 -1.932 0.00 0.00 0.049 C ATOM 16 C UNL d 1 18.547 -7.389 -3.816 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 19.657 -7.894 -4.552 0.00 0.00 0.025 A ATOM 18 C UNL d 1 17.247 -8.021 -3.892 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 20.888 -7.144 -4.509 0.00 0.00 0.089 A ATOM 20 C UNL d 1 19.464 -9.097 -5.301 0.00 0.00 0.051 A ATOM 21 C UNL d 1 18.212 -9.698 -5.376 0.00 0.00 0.113 A ATOM 22 C UNL d 1 17.118 -9.160 -4.702 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 21.852 -7.519 -5.427 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 22.103 -8.448 -5.291 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 20.611 -9.816 -5.918 0.00 0.00 0.273 C ATOM 26 O UNL d 1 20.764 -11.030 -5.876 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 18.010 -10.868 -6.064 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 18.288 -10.680 -6.982 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 15.960 -9.875 -4.884 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 16.157 -10.791 -5.123 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 16.054 -7.486 -3.086 0.00 0.00 0.014 C ATOM 32 C UNL d 1 15.962 -8.059 -1.666 0.00 0.00 0.015 C ATOM 33 C UNL d 1 15.960 -5.958 -3.137 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 22.122 -4.637 -1.311 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 21.219 -4.894 -1.563 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 24.130 -4.047 0.322 0.00 0.00 0.273 C ATOM 37 O UNL d 1 23.378 -3.260 0.883 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 27.343 -3.384 -4.516 0.00 0.00 0.014 C ATOM 39 C UNL d 1 26.979 -4.364 -5.636 0.00 0.00 0.015 C ATOM 40 C UNL d 1 27.495 -1.936 -4.994 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 26.625 -2.755 0.301 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 26.122 -3.233 0.989 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 28.072 -2.402 -1.787 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 28.236 -2.334 -0.837 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: 41.0 0.848 1.042 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 21.246 -6.514 -4.140 0.00 0.00 0.017 A ATOM 2 C UNL d 1 18.928 -8.171 -4.830 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 20.241 -8.701 -4.967 0.00 0.00 0.025 A ATOM 4 C UNL d 1 17.764 -8.960 -5.175 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 19.933 -6.047 -3.949 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 21.350 -7.817 -4.702 0.00 0.00 0.089 A ATOM 7 C UNL d 1 18.836 -6.849 -4.336 0.00 0.00 0.020 A ATOM 8 C UNL d 1 20.375 -10.063 -5.375 0.00 0.00 0.051 A ATOM 9 C UNL d 1 17.969 -10.274 -5.627 0.00 0.00 0.107 A ATOM 10 C UNL d 1 19.247 -10.822 -5.708 0.00 0.00 0.113 A ATOM 11 C UNL d 1 19.543 -4.686 -3.414 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 22.460 -5.698 -3.781 0.00 0.00 0.017 A ATOM 13 C UNL d 1 23.541 -5.511 -4.661 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 24.640 -4.713 -4.274 0.00 0.00 0.020 A ATOM 15 C UNL d 1 23.640 -6.048 -6.069 0.00 0.00 0.049 C ATOM 16 C UNL d 1 24.809 -4.128 -3.001 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 23.763 -4.355 -2.062 0.00 0.00 0.025 A ATOM 18 C UNL d 1 25.972 -3.340 -2.653 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 22.589 -5.056 -2.520 0.00 0.00 0.089 A ATOM 20 C UNL d 1 23.942 -3.851 -0.735 0.00 0.00 0.051 A ATOM 21 C UNL d 1 25.059 -3.089 -0.406 0.00 0.00 0.113 A ATOM 22 C UNL d 1 26.046 -2.821 -1.351 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 21.503 -5.034 -1.664 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 20.802 -5.619 -1.995 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 23.014 -4.225 0.365 0.00 0.00 0.273 C ATOM 26 O UNL d 1 22.909 -5.357 0.821 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 25.265 -2.620 0.867 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 26.183 -2.282 0.873 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 27.075 -2.055 -0.861 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 27.849 -2.111 -1.439 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 27.108 -3.109 -3.661 0.00 0.00 0.014 C ATOM 32 C UNL d 1 26.649 -3.128 -5.124 0.00 0.00 0.015 C ATOM 33 C UNL d 1 27.959 -1.887 -3.301 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 22.595 -8.285 -5.083 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 22.638 -9.251 -4.984 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 21.679 -10.765 -5.331 0.00 0.00 0.273 C ATOM 37 O UNL d 1 21.905 -11.842 -5.870 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 16.344 -8.398 -5.016 0.00 0.00 0.014 C ATOM 39 C UNL d 1 15.960 -8.091 -3.564 0.00 0.00 0.015 C ATOM 40 C UNL d 1 16.072 -7.239 -5.980 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 19.342 -12.142 -6.066 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 19.098 -12.642 -5.262 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 16.976 -11.157 -5.982 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 17.174 -11.573 -6.831 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL