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_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 8.556 -16.441 6.302 0.00 0.00 0.017 A ATOM 2 C UNL d 1 6.379 -17.982 5.087 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 6.304 -17.615 6.459 0.00 0.00 0.025 A ATOM 4 C UNL d 1 5.325 -18.754 4.461 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 8.564 -16.757 4.932 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 7.441 -16.937 7.033 0.00 0.00 0.089 A ATOM 7 C UNL d 1 7.525 -17.543 4.384 0.00 0.00 0.020 A ATOM 8 C UNL d 1 5.121 -17.960 7.182 0.00 0.00 0.051 A ATOM 9 C UNL d 1 4.216 -19.111 5.245 0.00 0.00 0.107 A ATOM 10 C UNL d 1 4.106 -18.707 6.573 0.00 0.00 0.113 A ATOM 11 C UNL d 1 9.649 -16.393 3.942 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 9.648 -15.636 6.957 0.00 0.00 0.017 A ATOM 13 C UNL d 1 10.816 -16.220 7.482 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 11.814 -15.408 8.062 0.00 0.00 0.020 A ATOM 15 C UNL d 1 11.167 -17.688 7.442 0.00 0.00 0.049 C ATOM 16 C UNL d 1 11.716 -14.013 8.254 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 10.515 -13.400 7.797 0.00 0.00 0.025 A ATOM 18 C UNL d 1 12.764 -13.236 8.880 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 9.569 -14.224 7.085 0.00 0.00 0.089 A ATOM 20 C UNL d 1 10.344 -12.003 8.054 0.00 0.00 0.051 A ATOM 21 C UNL d 1 11.356 -11.258 8.651 0.00 0.00 0.113 A ATOM 22 C UNL d 1 12.552 -11.858 9.038 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 8.549 -13.547 6.442 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 8.692 -13.558 5.481 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 9.042 -11.327 7.814 0.00 0.00 0.273 C ATOM 26 O UNL d 1 8.927 -10.155 7.477 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 11.203 -9.925 8.934 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 12.059 -9.639 9.310 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 13.442 -10.980 9.609 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 13.362 -10.104 9.209 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 14.052 -13.900 9.389 0.00 0.00 0.014 C ATOM 32 C UNL d 1 15.324 -13.395 8.695 0.00 0.00 0.015 C ATOM 33 C UNL d 1 14.142 -13.889 10.918 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 7.438 -16.822 8.412 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 6.577 -17.092 8.772 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 4.857 -17.433 8.541 0.00 0.00 0.273 C ATOM 37 O UNL d 1 4.852 -18.114 9.559 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 5.394 -19.140 2.976 0.00 0.00 0.014 C ATOM 39 C UNL d 1 6.053 -20.501 2.723 0.00 0.00 0.015 C ATOM 40 C UNL d 1 4.042 -18.975 2.275 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 2.944 -19.019 7.230 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 2.878 -19.993 7.184 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 3.129 -19.829 4.804 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 2.449 -19.241 4.451 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -5.7 0.082 9.240 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 9.612 -15.664 6.935 0.00 0.00 0.017 A ATOM 2 C UNL d 1 11.701 -14.071 8.236 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 10.515 -13.437 7.772 0.00 0.00 0.025 A ATOM 4 C UNL d 1 12.757 -13.309 8.871 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 10.764 -16.270 7.469 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 9.559 -14.248 7.058 0.00 0.00 0.089 A ATOM 7 C UNL d 1 11.777 -15.471 8.047 0.00 0.00 0.020 A ATOM 8 C UNL d 1 10.359 -12.040 8.025 0.00 0.00 0.051 A ATOM 9 C UNL d 1 12.564 -11.928 9.035 0.00 0.00 0.107 A ATOM 10 C UNL d 1 11.382 -11.308 8.639 0.00 0.00 0.113 A ATOM 11 C UNL d 1 11.091 -17.746 7.430 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 8.511 -16.453 6.276 0.00 0.00 0.017 A ATOM 13 C UNL d 1 8.523 -16.784 4.909 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 7.472 -17.547 4.356 0.00 0.00 0.020 A ATOM 15 C UNL d 1 9.619 -16.448 3.926 0.00 0.00 0.049 C ATOM 16 C UNL d 1 6.313 -17.957 5.050 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 6.237 -17.577 6.420 0.00 0.00 0.025 A ATOM 18 C UNL d 1 5.255 -18.717 4.421 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 7.381 -16.918 7.000 0.00 0.00 0.089 A ATOM 20 C UNL d 1 5.038 -17.899 7.131 0.00 0.00 0.051 A ATOM 21 C UNL d 1 4.024 -18.634 6.525 0.00 0.00 0.113 A ATOM 22 C UNL d 1 4.138 -19.054 5.202 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 7.370 -16.796 8.378 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 7.305 -15.861 8.633 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 4.776 -17.355 8.490 0.00 0.00 0.273 C ATOM 26 O UNL d 1 4.769 -18.031 9.512 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 2.854 -18.930 7.177 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 2.263 -19.301 6.494 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 3.051 -19.769 4.762 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 3.110 -19.930 3.810 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 5.330 -19.112 2.939 0.00 0.00 0.014 C ATOM 32 C UNL d 1 6.020 -20.459 2.692 0.00 0.00 0.015 C ATOM 33 C UNL d 1 3.975 -18.978 2.237 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 8.549 -13.556 6.412 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 7.896 -13.233 7.054 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 9.074 -11.343 7.782 0.00 0.00 0.273 C ATOM 37 O UNL d 1 8.975 -10.166 7.460 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 14.033 -13.990 9.385 0.00 0.00 0.014 C ATOM 39 C UNL d 1 15.314 -13.495 8.705 0.00 0.00 0.015 C ATOM 40 C UNL d 1 14.111 -13.986 10.916 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 11.244 -9.975 8.929 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 11.617 -9.506 8.157 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 13.457 -11.066 9.626 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 13.573 -11.279 10.561 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -5.4 1.637 2.980 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 8.321 -16.399 5.929 0.00 0.00 0.017 A ATOM 2 C UNL d 1 6.457 -18.385 4.843 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 6.370 -18.008 6.212 0.00 0.00 0.025 A ATOM 4 C UNL d 1 5.560 -19.372 4.281 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 8.333 -16.740 4.564 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 7.366 -17.097 6.719 0.00 0.00 0.089 A ATOM 7 C UNL d 1 7.455 -17.737 4.079 0.00 0.00 0.020 A ATOM 8 C UNL d 1 5.317 -18.571 6.996 0.00 0.00 0.051 A ATOM 9 C UNL d 1 4.585 -19.931 5.123 0.00 0.00 0.107 A ATOM 10 C UNL d 1 4.452 -19.526 6.449 0.00 0.00 0.113 A ATOM 11 C UNL d 1 9.274 -16.185 3.517 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 9.251 -15.371 6.517 0.00 0.00 0.017 A ATOM 13 C UNL d 1 9.129 -13.994 6.258 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 10.019 -13.078 6.861 0.00 0.00 0.020 A ATOM 15 C UNL d 1 8.063 -13.344 5.409 0.00 0.00 0.049 C ATOM 16 C UNL d 1 11.123 -13.430 7.666 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 11.317 -14.822 7.892 0.00 0.00 0.025 A ATOM 18 C UNL d 1 12.018 -12.446 8.236 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 10.320 -15.731 7.382 0.00 0.00 0.089 A ATOM 20 C UNL d 1 12.476 -15.220 8.630 0.00 0.00 0.051 A ATOM 21 C UNL d 1 13.331 -14.270 9.182 0.00 0.00 0.113 A ATOM 22 C UNL d 1 13.096 -12.909 9.006 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 10.407 -17.034 7.835 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 10.212 -17.073 8.786 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 12.878 -16.648 8.727 0.00 0.00 0.273 C ATOM 26 O UNL d 1 12.846 -17.303 9.762 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 14.463 -14.627 9.868 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 14.758 -13.814 10.323 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 14.033 -12.111 9.616 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 13.967 -12.180 10.578 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 11.819 -10.945 7.979 0.00 0.00 0.014 C ATOM 32 C UNL d 1 11.392 -10.155 9.222 0.00 0.00 0.015 C ATOM 33 C UNL d 1 13.006 -10.324 7.236 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 7.401 -16.951 8.095 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 7.087 -16.067 8.350 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 5.011 -18.076 8.359 0.00 0.00 0.273 C ATOM 37 O UNL d 1 5.202 -18.714 9.386 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 5.640 -19.773 2.801 0.00 0.00 0.014 C ATOM 39 C UNL d 1 5.983 -21.250 2.578 0.00 0.00 0.015 C ATOM 40 C UNL d 1 4.415 -19.303 2.009 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 3.410 -20.054 7.166 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 3.828 -20.617 7.846 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 3.651 -20.868 4.746 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 2.773 -20.471 4.681 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -5.4 1.630 9.283 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 9.231 -15.373 6.538 0.00 0.00 0.017 A ATOM 2 C UNL d 1 11.103 -13.441 7.701 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 11.298 -14.833 7.919 0.00 0.00 0.025 A ATOM 4 C UNL d 1 12.003 -12.461 8.273 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 9.108 -13.995 6.283 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 10.300 -15.737 7.402 0.00 0.00 0.089 A ATOM 7 C UNL d 1 9.996 -13.083 6.897 0.00 0.00 0.020 A ATOM 8 C UNL d 1 12.456 -15.241 8.649 0.00 0.00 0.051 A ATOM 9 C UNL d 1 13.089 -12.928 9.032 0.00 0.00 0.107 A ATOM 10 C UNL d 1 13.323 -14.291 9.201 0.00 0.00 0.113 A ATOM 11 C UNL d 1 8.036 -13.339 5.440 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 8.298 -16.396 5.943 0.00 0.00 0.017 A ATOM 13 C UNL d 1 8.327 -16.756 4.584 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 7.441 -17.740 4.093 0.00 0.00 0.020 A ATOM 15 C UNL d 1 9.286 -16.223 3.547 0.00 0.00 0.049 C ATOM 16 C UNL d 1 6.425 -18.366 4.845 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 6.323 -17.973 6.210 0.00 0.00 0.025 A ATOM 18 C UNL d 1 5.529 -19.351 4.279 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 7.322 -17.069 6.726 0.00 0.00 0.089 A ATOM 20 C UNL d 1 5.249 -18.521 6.980 0.00 0.00 0.051 A ATOM 21 C UNL d 1 4.393 -19.472 6.434 0.00 0.00 0.113 A ATOM 22 C UNL d 1 4.541 -19.895 5.115 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 7.340 -16.914 8.100 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 7.791 -16.087 8.340 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 4.931 -18.007 8.338 0.00 0.00 0.273 C ATOM 26 O UNL d 1 5.102 -18.642 9.372 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 3.339 -19.990 7.143 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 2.551 -19.506 6.828 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 3.616 -20.837 4.738 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 2.726 -20.457 4.727 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 5.628 -19.762 2.803 0.00 0.00 0.014 C ATOM 32 C UNL d 1 5.995 -21.237 2.596 0.00 0.00 0.015 C ATOM 33 C UNL d 1 4.406 -19.315 1.995 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 10.390 -17.046 7.843 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 9.641 -17.260 8.424 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 12.861 -16.664 8.735 0.00 0.00 0.273 C ATOM 37 O UNL d 1 12.838 -17.329 9.763 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 11.805 -10.958 8.031 0.00 0.00 0.014 C ATOM 39 C UNL d 1 11.387 -10.180 9.284 0.00 0.00 0.015 C ATOM 40 C UNL d 1 12.991 -10.333 7.290 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 14.462 -14.654 9.873 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 14.318 -14.361 10.794 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 14.039 -12.136 9.631 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 14.926 -12.378 9.334 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -5.1 1.994 9.135 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 10.404 -15.453 8.194 0.00 0.00 0.017 A ATOM 2 C UNL d 1 12.308 -13.501 9.272 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 10.953 -13.124 9.061 0.00 0.00 0.025 A ATOM 4 C UNL d 1 13.275 -12.557 9.792 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 11.733 -15.814 8.483 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 10.078 -14.091 8.444 0.00 0.00 0.089 A ATOM 7 C UNL d 1 12.641 -14.839 8.956 0.00 0.00 0.020 A ATOM 8 C UNL d 1 10.554 -11.810 9.454 0.00 0.00 0.051 A ATOM 9 C UNL d 1 12.829 -11.262 10.102 0.00 0.00 0.107 A ATOM 10 C UNL d 1 11.493 -10.899 9.954 0.00 0.00 0.113 A ATOM 11 C UNL d 1 12.350 -17.178 8.267 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 9.395 -16.432 7.656 0.00 0.00 0.017 A ATOM 13 C UNL d 1 8.720 -17.358 8.472 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 7.766 -18.235 7.910 0.00 0.00 0.020 A ATOM 15 C UNL d 1 8.865 -17.489 9.969 0.00 0.00 0.049 C ATOM 16 C UNL d 1 7.470 -18.338 6.534 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 8.188 -17.462 5.671 0.00 0.00 0.025 A ATOM 18 C UNL d 1 6.499 -19.276 6.013 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 9.056 -16.483 6.277 0.00 0.00 0.089 A ATOM 20 C UNL d 1 7.978 -17.600 4.263 0.00 0.00 0.051 A ATOM 21 C UNL d 1 7.040 -18.499 3.766 0.00 0.00 0.113 A ATOM 22 C UNL d 1 6.299 -19.308 4.624 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 9.531 -15.496 5.433 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 8.800 -15.110 4.922 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 8.838 -16.888 3.280 0.00 0.00 0.273 C ATOM 26 O UNL d 1 8.438 -16.009 2.526 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 6.843 -18.670 2.419 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 6.267 -17.929 2.145 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 5.418 -20.134 3.970 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 4.527 -20.042 4.335 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 5.738 -20.232 6.943 0.00 0.00 0.014 C ATOM 32 C UNL d 1 4.219 -20.017 6.942 0.00 0.00 0.015 C ATOM 33 C UNL d 1 6.150 -21.693 6.731 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 8.849 -13.609 8.029 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 8.253 -13.503 8.789 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 9.130 -11.403 9.479 0.00 0.00 0.273 C ATOM 37 O UNL d 1 8.632 -10.576 8.726 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 14.736 -12.963 10.035 0.00 0.00 0.014 C ATOM 39 C UNL d 1 14.892 -14.206 10.918 0.00 0.00 0.015 C ATOM 40 C UNL d 1 15.539 -13.032 8.732 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 11.132 -9.646 10.374 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 10.669 -9.245 9.613 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 13.612 -10.253 10.612 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 13.157 -9.795 11.331 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -5.1 2.025 3.303 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 9.463 -16.465 7.715 0.00 0.00 0.017 A ATOM 2 C UNL d 1 7.516 -18.349 6.595 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 8.234 -17.476 5.730 0.00 0.00 0.025 A ATOM 4 C UNL d 1 6.538 -19.281 6.073 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 8.790 -17.390 8.534 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 9.112 -16.507 6.337 0.00 0.00 0.089 A ATOM 7 C UNL d 1 7.821 -18.253 7.973 0.00 0.00 0.020 A ATOM 8 C UNL d 1 8.022 -17.604 4.323 0.00 0.00 0.051 A ATOM 9 C UNL d 1 6.336 -19.314 4.684 0.00 0.00 0.107 A ATOM 10 C UNL d 1 7.076 -18.506 3.823 0.00 0.00 0.113 A ATOM 11 C UNL d 1 8.942 -17.526 10.033 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 10.482 -15.495 8.253 0.00 0.00 0.017 A ATOM 13 C UNL d 1 11.816 -15.856 8.514 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 12.729 -14.893 8.995 0.00 0.00 0.020 A ATOM 15 C UNL d 1 12.430 -17.214 8.270 0.00 0.00 0.049 C ATOM 16 C UNL d 1 12.402 -13.564 9.339 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 11.042 -13.185 9.152 0.00 0.00 0.025 A ATOM 18 C UNL d 1 13.378 -12.628 9.853 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 10.157 -14.140 8.533 0.00 0.00 0.089 A ATOM 20 C UNL d 1 10.656 -11.873 9.572 0.00 0.00 0.051 A ATOM 21 C UNL d 1 11.598 -10.974 10.062 0.00 0.00 0.113 A ATOM 22 C UNL d 1 12.938 -11.336 10.181 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 8.925 -13.651 8.140 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 8.225 -14.289 8.356 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 9.226 -11.468 9.622 0.00 0.00 0.273 C ATOM 26 O UNL d 1 8.717 -10.647 8.869 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 11.246 -9.722 10.497 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 12.014 -9.151 10.295 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 13.731 -10.331 10.678 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 14.660 -10.491 10.464 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 14.841 -13.041 10.069 0.00 0.00 0.014 C ATOM 32 C UNL d 1 15.006 -14.308 10.918 0.00 0.00 0.015 C ATOM 33 C UNL d 1 15.632 -13.075 8.758 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 9.595 -15.522 5.493 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 10.308 -15.024 5.926 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 8.878 -16.901 3.340 0.00 0.00 0.273 C ATOM 37 O UNL d 1 8.477 -16.053 2.553 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 5.771 -20.235 7.000 0.00 0.00 0.014 C ATOM 39 C UNL d 1 4.250 -20.054 6.949 0.00 0.00 0.015 C ATOM 40 C UNL d 1 6.221 -21.689 6.831 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 6.880 -18.678 2.477 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 7.329 -19.518 2.259 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 5.459 -20.145 4.028 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 4.559 -19.796 4.068 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -4.8 2.237 4.334 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 8.668 -15.704 7.714 0.00 0.00 0.017 A ATOM 2 C UNL d 1 6.781 -17.640 6.579 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 7.710 -16.975 5.729 0.00 0.00 0.025 A ATOM 4 C UNL d 1 5.829 -18.591 6.046 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 7.786 -16.431 8.535 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 8.554 -15.966 6.321 0.00 0.00 0.089 A ATOM 7 C UNL d 1 6.855 -17.321 7.955 0.00 0.00 0.020 A ATOM 8 C UNL d 1 7.730 -17.336 4.347 0.00 0.00 0.051 A ATOM 9 C UNL d 1 5.864 -18.856 4.667 0.00 0.00 0.107 A ATOM 10 C UNL d 1 6.807 -18.256 3.836 0.00 0.00 0.113 A ATOM 11 C UNL d 1 7.668 -16.309 10.039 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 9.661 -14.714 8.264 0.00 0.00 0.017 A ATOM 13 C UNL d 1 9.413 -13.330 8.313 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 10.377 -12.457 8.863 0.00 0.00 0.020 A ATOM 15 C UNL d 1 8.143 -12.643 7.872 0.00 0.00 0.049 C ATOM 16 C UNL d 1 11.658 -12.841 9.312 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 11.968 -14.227 9.213 0.00 0.00 0.025 A ATOM 18 C UNL d 1 12.614 -11.895 9.844 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 10.923 -15.120 8.776 0.00 0.00 0.089 A ATOM 20 C UNL d 1 13.289 -14.639 9.576 0.00 0.00 0.051 A ATOM 21 C UNL d 1 14.204 -13.727 10.092 0.00 0.00 0.113 A ATOM 22 C UNL d 1 13.868 -12.384 10.243 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 11.180 -16.469 8.935 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 11.017 -16.944 8.103 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 13.772 -16.018 9.299 0.00 0.00 0.273 C ATOM 26 O UNL d 1 14.089 -16.823 10.166 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 15.485 -14.093 10.420 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 16.062 -13.596 9.808 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 14.885 -11.624 10.767 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 15.681 -12.157 10.892 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 12.286 -10.397 9.936 0.00 0.00 0.014 C ATOM 32 C UNL d 1 12.104 -9.719 8.572 0.00 0.00 0.015 C ATOM 33 C UNL d 1 11.145 -10.115 10.918 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 9.257 -15.175 5.430 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 8.720 -14.413 5.156 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 8.799 -16.867 3.436 0.00 0.00 0.273 C ATOM 37 O UNL d 1 8.635 -16.053 2.536 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 4.834 -19.321 6.960 0.00 0.00 0.014 C ATOM 39 C UNL d 1 3.367 -18.998 6.658 0.00 0.00 0.015 C ATOM 40 C UNL d 1 5.125 -20.823 7.044 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 6.828 -18.649 2.523 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 7.119 -19.582 2.541 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 5.041 -19.737 4.006 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 5.310 -19.833 3.083 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -4.7 1.832 9.379 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 9.467 -14.242 7.720 0.00 0.00 0.017 A ATOM 2 C UNL d 1 11.570 -12.478 8.751 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 10.373 -11.918 8.223 0.00 0.00 0.025 A ATOM 4 C UNL d 1 12.631 -11.633 9.256 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 10.631 -14.765 8.314 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 9.410 -12.823 7.645 0.00 0.00 0.089 A ATOM 7 C UNL d 1 11.649 -13.890 8.758 0.00 0.00 0.020 A ATOM 8 C UNL d 1 10.214 -10.500 8.282 0.00 0.00 0.051 A ATOM 9 C UNL d 1 12.435 -10.242 9.230 0.00 0.00 0.107 A ATOM 10 C UNL d 1 11.244 -9.686 8.771 0.00 0.00 0.113 A ATOM 11 C UNL d 1 10.964 -16.231 8.475 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 8.360 -15.117 7.195 0.00 0.00 0.017 A ATOM 13 C UNL d 1 7.098 -15.202 7.810 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 6.093 -16.024 7.254 0.00 0.00 0.020 A ATOM 15 C UNL d 1 6.654 -14.430 9.029 0.00 0.00 0.049 C ATOM 16 C UNL d 1 6.262 -16.874 6.141 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 7.551 -16.864 5.535 0.00 0.00 0.025 A ATOM 18 C UNL d 1 5.201 -17.714 5.631 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 8.521 -15.919 6.033 0.00 0.00 0.089 A ATOM 20 C UNL d 1 7.785 -17.777 4.459 0.00 0.00 0.051 A ATOM 21 C UNL d 1 6.760 -18.580 3.969 0.00 0.00 0.113 A ATOM 22 C UNL d 1 5.486 -18.535 4.530 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 9.658 -15.763 5.262 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 10.053 -14.889 5.418 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 9.152 -17.995 3.914 0.00 0.00 0.273 C ATOM 26 O UNL d 1 10.047 -18.576 4.515 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 6.968 -19.484 2.958 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 7.659 -19.086 2.393 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 4.595 -19.388 3.926 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 3.685 -19.117 4.107 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 3.816 -17.737 6.295 0.00 0.00 0.014 C ATOM 32 C UNL d 1 3.833 -18.234 7.746 0.00 0.00 0.015 C ATOM 33 C UNL d 1 3.064 -16.415 6.110 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 8.387 -12.230 6.926 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 8.412 -11.265 7.033 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 8.923 -9.847 7.965 0.00 0.00 0.273 C ATOM 37 O UNL d 1 8.761 -9.033 7.064 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 13.919 -12.232 9.840 0.00 0.00 0.014 C ATOM 39 C UNL d 1 13.672 -13.294 10.918 0.00 0.00 0.015 C ATOM 40 C UNL d 1 14.891 -12.685 8.746 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 11.104 -8.327 8.874 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 11.404 -7.973 8.014 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 13.333 -9.304 9.681 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 14.190 -9.412 9.247 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -4.7 2.589 9.029 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 8.872 -13.672 7.786 0.00 0.00 0.017 A ATOM 2 C UNL d 1 9.958 -11.056 8.540 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 8.549 -11.239 8.457 0.00 0.00 0.025 A ATOM 4 C UNL d 1 10.525 -9.772 8.897 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 10.256 -13.476 7.947 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 8.068 -12.518 7.994 0.00 0.00 0.089 A ATOM 7 C UNL d 1 10.754 -12.192 8.264 0.00 0.00 0.020 A ATOM 8 C UNL d 1 7.708 -10.143 8.818 0.00 0.00 0.051 A ATOM 9 C UNL d 1 9.641 -8.718 9.182 0.00 0.00 0.107 A ATOM 10 C UNL d 1 8.261 -8.903 9.162 0.00 0.00 0.113 A ATOM 11 C UNL d 1 11.331 -14.520 7.741 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 8.278 -15.006 7.416 0.00 0.00 0.017 A ATOM 13 C UNL d 1 7.803 -15.921 8.373 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 7.234 -17.146 7.960 0.00 0.00 0.020 A ATOM 15 C UNL d 1 7.777 -15.707 9.867 0.00 0.00 0.049 C ATOM 16 C UNL d 1 7.170 -17.603 6.627 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 7.707 -16.730 5.638 0.00 0.00 0.025 A ATOM 18 C UNL d 1 6.598 -18.882 6.267 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 8.157 -15.428 6.065 0.00 0.00 0.089 A ATOM 20 C UNL d 1 7.738 -17.198 4.287 0.00 0.00 0.051 A ATOM 21 C UNL d 1 7.182 -18.426 3.944 0.00 0.00 0.113 A ATOM 22 C UNL d 1 6.604 -19.245 4.911 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 8.430 -14.525 5.053 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 9.037 -13.836 5.371 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 8.474 -16.455 3.229 0.00 0.00 0.273 C ATOM 26 O UNL d 1 9.683 -16.260 3.240 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 7.227 -18.908 2.660 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 7.016 -18.144 2.088 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 6.102 -20.417 4.402 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 5.389 -20.755 4.961 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 6.034 -19.831 7.335 0.00 0.00 0.014 C ATOM 32 C UNL d 1 4.530 -20.097 7.194 0.00 0.00 0.015 C ATOM 33 C UNL d 1 6.872 -21.106 7.474 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 6.719 -12.577 7.690 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 6.580 -12.443 6.737 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 6.244 -10.303 8.976 0.00 0.00 0.273 C ATOM 37 O UNL d 1 5.406 -9.736 8.286 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 12.043 -9.572 9.002 0.00 0.00 0.014 C ATOM 39 C UNL d 1 12.598 -8.534 8.019 0.00 0.00 0.015 C ATOM 40 C UNL d 1 12.497 -9.349 10.448 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 7.479 -7.845 9.549 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 7.309 -7.341 8.729 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 10.013 -7.446 9.548 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 9.825 -7.288 10.482 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL