MODEL 1 REMARK VINA RESULT: -4.2 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 19.164 -32.874 -3.939 0.00 0.00 0.017 A ATOM 2 C UNL d 1 21.922 -33.703 -3.392 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 21.257 -32.822 -2.494 0.00 0.00 0.025 A ATOM 4 C UNL d 1 23.289 -34.120 -3.155 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 19.825 -33.799 -4.768 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 19.935 -32.372 -2.855 0.00 0.00 0.089 A ATOM 7 C UNL d 1 21.171 -34.143 -4.506 0.00 0.00 0.020 A ATOM 8 C UNL d 1 21.948 -32.427 -1.308 0.00 0.00 0.051 A ATOM 9 C UNL d 1 23.931 -33.646 -2.000 0.00 0.00 0.107 A ATOM 10 C UNL d 1 23.270 -32.832 -1.084 0.00 0.00 0.113 A ATOM 11 C UNL d 1 19.253 -34.448 -6.009 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 17.742 -32.439 -4.180 0.00 0.00 0.017 A ATOM 13 C UNL d 1 16.637 -33.087 -3.599 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 15.329 -32.614 -3.845 0.00 0.00 0.020 A ATOM 15 C UNL d 1 16.697 -34.255 -2.645 0.00 0.00 0.049 C ATOM 16 C UNL d 1 14.998 -31.562 -4.725 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 16.090 -30.930 -5.385 0.00 0.00 0.025 A ATOM 18 C UNL d 1 13.634 -31.139 -4.957 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 17.424 -31.335 -5.017 0.00 0.00 0.089 A ATOM 20 C UNL d 1 15.786 -29.919 -6.350 0.00 0.00 0.051 A ATOM 21 C UNL d 1 14.474 -29.511 -6.567 0.00 0.00 0.113 A ATOM 22 C UNL d 1 13.419 -30.094 -5.870 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 18.447 -30.531 -5.484 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 19.052 -31.046 -6.044 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 16.837 -29.362 -7.243 0.00 0.00 0.273 C ATOM 26 O UNL d 1 17.229 -28.202 -7.203 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 14.155 -28.565 -7.508 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 14.556 -28.882 -8.341 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 12.192 -29.574 -6.202 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 12.214 -29.185 -7.087 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 12.456 -31.833 -4.259 0.00 0.00 0.014 C ATOM 32 C UNL d 1 11.601 -30.888 -3.404 0.00 0.00 0.015 C ATOM 33 C UNL d 1 11.637 -32.694 -5.225 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 19.426 -31.334 -2.094 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 19.616 -31.480 -1.152 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 21.265 -31.699 -0.214 0.00 0.00 0.273 C ATOM 37 O UNL d 1 21.427 -30.510 0.035 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 24.006 -35.081 -4.114 0.00 0.00 0.014 C ATOM 39 C UNL d 1 25.355 -34.556 -4.619 0.00 0.00 0.015 C ATOM 40 C UNL d 1 24.074 -36.506 -3.557 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 23.944 -32.500 0.063 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 24.148 -31.548 -0.028 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 25.217 -33.955 -1.622 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 25.262 -34.845 -1.251 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -4.2 0.075 9.364 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 17.723 -32.501 -4.173 0.00 0.00 0.017 A ATOM 2 C UNL d 1 14.984 -31.616 -4.730 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 16.078 -30.973 -5.372 0.00 0.00 0.025 A ATOM 4 C UNL d 1 13.620 -31.194 -4.974 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 16.615 -33.162 -3.611 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 17.409 -31.384 -4.996 0.00 0.00 0.089 A ATOM 7 C UNL d 1 15.309 -32.682 -3.859 0.00 0.00 0.020 A ATOM 8 C UNL d 1 15.788 -29.953 -6.329 0.00 0.00 0.051 A ATOM 9 C UNL d 1 13.409 -30.144 -5.883 0.00 0.00 0.107 A ATOM 10 C UNL d 1 14.469 -29.547 -6.561 0.00 0.00 0.113 A ATOM 11 C UNL d 1 16.670 -34.343 -2.668 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 19.142 -32.938 -3.923 0.00 0.00 0.017 A ATOM 13 C UNL d 1 19.802 -33.884 -4.728 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 21.143 -34.234 -4.456 0.00 0.00 0.020 A ATOM 15 C UNL d 1 19.229 -34.561 -5.950 0.00 0.00 0.049 C ATOM 16 C UNL d 1 21.894 -33.773 -3.354 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 21.232 -32.866 -2.478 0.00 0.00 0.025 A ATOM 18 C UNL d 1 23.259 -34.187 -3.112 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 19.912 -32.416 -2.849 0.00 0.00 0.089 A ATOM 20 C UNL d 1 21.932 -32.446 -1.304 0.00 0.00 0.051 A ATOM 21 C UNL d 1 23.246 -32.843 -1.077 0.00 0.00 0.113 A ATOM 22 C UNL d 1 23.906 -33.681 -1.974 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 19.412 -31.355 -2.118 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 18.457 -31.464 -1.977 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 21.248 -31.683 -0.227 0.00 0.00 0.273 C ATOM 26 O UNL d 1 21.495 -30.516 0.053 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 23.928 -32.478 0.056 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 24.729 -33.038 0.069 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 25.195 -33.972 -1.599 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 25.206 -34.641 -0.901 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 23.968 -35.178 -4.047 0.00 0.00 0.014 C ATOM 32 C UNL d 1 25.260 -34.629 -4.665 0.00 0.00 0.015 C ATOM 33 C UNL d 1 24.135 -36.559 -3.405 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 18.437 -30.575 -5.448 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 18.299 -29.658 -5.157 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 16.840 -29.385 -7.204 0.00 0.00 0.273 C ATOM 37 O UNL d 1 17.176 -28.207 -7.209 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 12.435 -31.893 -4.295 0.00 0.00 0.014 C ATOM 39 C UNL d 1 11.609 -30.970 -3.391 0.00 0.00 0.015 C ATOM 40 C UNL d 1 11.588 -32.692 -5.291 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 14.159 -28.599 -7.501 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 13.289 -28.866 -7.856 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 12.183 -29.633 -6.235 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 12.201 -29.284 -7.136 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -4.2 1.850 9.383 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 18.024 -31.999 -3.923 0.00 0.00 0.017 A ATOM 2 C UNL d 1 15.304 -30.936 -4.180 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 15.515 -32.188 -3.538 0.00 0.00 0.025 A ATOM 4 C UNL d 1 13.971 -30.391 -4.334 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 17.786 -30.732 -4.488 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 16.860 -32.710 -3.518 0.00 0.00 0.089 A ATOM 7 C UNL d 1 16.461 -30.267 -4.643 0.00 0.00 0.020 A ATOM 8 C UNL d 1 14.383 -32.852 -2.975 0.00 0.00 0.051 A ATOM 9 C UNL d 1 12.895 -31.125 -3.809 0.00 0.00 0.107 A ATOM 10 C UNL d 1 13.097 -32.322 -3.127 0.00 0.00 0.113 A ATOM 11 C UNL d 1 18.837 -29.795 -5.040 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 19.408 -32.569 -3.759 0.00 0.00 0.017 A ATOM 13 C UNL d 1 20.010 -33.399 -4.723 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 21.322 -33.882 -4.521 0.00 0.00 0.020 A ATOM 15 C UNL d 1 19.404 -33.805 -6.044 0.00 0.00 0.049 C ATOM 16 C UNL d 1 22.092 -33.677 -3.356 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 21.484 -32.899 -2.331 0.00 0.00 0.025 A ATOM 18 C UNL d 1 23.423 -34.220 -3.196 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 20.201 -32.302 -2.611 0.00 0.00 0.089 A ATOM 20 C UNL d 1 22.200 -32.745 -1.102 0.00 0.00 0.051 A ATOM 21 C UNL d 1 23.482 -33.265 -0.954 0.00 0.00 0.113 A ATOM 22 C UNL d 1 24.092 -33.971 -1.988 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 19.767 -31.357 -1.701 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 19.126 -30.757 -2.118 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 21.558 -32.142 0.096 0.00 0.00 0.273 C ATOM 26 O UNL d 1 21.862 -31.051 0.563 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 24.176 -33.154 0.225 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 23.495 -33.046 0.918 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 25.355 -34.411 -1.675 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 25.881 -33.697 -1.291 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 24.073 -35.074 -4.296 0.00 0.00 0.014 C ATOM 32 C UNL d 1 25.446 -34.561 -4.746 0.00 0.00 0.015 C ATOM 33 C UNL d 1 24.058 -36.567 -3.952 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 16.986 -34.027 -3.113 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 16.228 -34.550 -3.421 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 14.532 -34.039 -2.101 0.00 0.00 0.273 C ATOM 37 O UNL d 1 14.172 -35.170 -2.402 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 13.738 -29.034 -5.014 0.00 0.00 0.014 C ATOM 39 C UNL d 1 13.354 -29.143 -6.494 0.00 0.00 0.015 C ATOM 40 C UNL d 1 12.798 -28.137 -4.203 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 11.997 -32.917 -2.565 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 11.787 -32.375 -1.779 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 11.574 -30.744 -3.859 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 11.384 -30.073 -3.192 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -4.0 1.827 3.117 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 19.414 -32.666 -3.873 0.00 0.00 0.017 A ATOM 2 C UNL d 1 22.105 -33.760 -3.473 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 21.497 -32.985 -2.446 0.00 0.00 0.025 A ATOM 4 C UNL d 1 23.438 -34.303 -3.310 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 20.015 -33.496 -4.837 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 20.212 -32.393 -2.727 0.00 0.00 0.089 A ATOM 7 C UNL d 1 21.332 -33.969 -4.639 0.00 0.00 0.020 A ATOM 8 C UNL d 1 22.207 -32.827 -1.217 0.00 0.00 0.051 A ATOM 9 C UNL d 1 24.104 -34.060 -2.098 0.00 0.00 0.107 A ATOM 10 C UNL d 1 23.496 -33.353 -1.064 0.00 0.00 0.113 A ATOM 11 C UNL d 1 19.407 -33.903 -6.161 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 18.028 -32.101 -4.037 0.00 0.00 0.017 A ATOM 13 C UNL d 1 17.778 -30.860 -4.649 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 16.452 -30.396 -4.794 0.00 0.00 0.020 A ATOM 15 C UNL d 1 18.816 -29.944 -5.252 0.00 0.00 0.049 C ATOM 16 C UNL d 1 15.305 -31.043 -4.286 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 15.530 -32.270 -3.599 0.00 0.00 0.025 A ATOM 18 C UNL d 1 13.971 -30.506 -4.444 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 16.874 -32.794 -3.581 0.00 0.00 0.089 A ATOM 20 C UNL d 1 14.402 -32.909 -2.995 0.00 0.00 0.051 A ATOM 21 C UNL d 1 13.120 -32.391 -3.154 0.00 0.00 0.113 A ATOM 22 C UNL d 1 12.905 -31.224 -3.881 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 17.006 -34.095 -3.132 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 16.687 -34.169 -2.217 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 14.569 -34.066 -2.077 0.00 0.00 0.273 C ATOM 26 O UNL d 1 14.212 -35.209 -2.339 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 12.027 -32.970 -2.560 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 11.618 -33.525 -3.253 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 11.583 -30.855 -3.941 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 11.008 -31.609 -3.753 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 13.730 -29.174 -5.171 0.00 0.00 0.014 C ATOM 32 C UNL d 1 13.062 -29.330 -6.543 0.00 0.00 0.015 C ATOM 33 C UNL d 1 13.047 -28.140 -4.270 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 19.772 -31.452 -1.812 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 19.040 -30.934 -2.186 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 21.569 -32.231 -0.020 0.00 0.00 0.273 C ATOM 37 O UNL d 1 21.945 -31.200 0.525 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 24.092 -35.152 -4.409 0.00 0.00 0.014 C ATOM 39 C UNL d 1 25.256 -34.450 -5.120 0.00 0.00 0.015 C ATOM 40 C UNL d 1 24.435 -36.563 -3.920 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 24.184 -33.249 0.117 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 24.972 -33.816 0.002 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 25.363 -34.512 -1.779 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 25.642 -34.173 -0.919 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -4.0 2.186 4.299 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 18.686 -31.572 -2.953 0.00 0.00 0.017 A ATOM 2 C UNL d 1 21.118 -32.011 -1.375 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 20.878 -32.795 -2.538 0.00 0.00 0.025 A ATOM 4 C UNL d 1 22.303 -32.213 -0.568 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 18.989 -30.766 -1.840 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 19.626 -32.604 -3.227 0.00 0.00 0.089 A ATOM 7 C UNL d 1 20.144 -31.033 -1.070 0.00 0.00 0.020 A ATOM 8 C UNL d 1 21.882 -33.732 -2.933 0.00 0.00 0.051 A ATOM 9 C UNL d 1 23.222 -33.192 -0.981 0.00 0.00 0.107 A ATOM 10 C UNL d 1 23.026 -33.924 -2.149 0.00 0.00 0.113 A ATOM 11 C UNL d 1 18.139 -29.634 -1.305 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 17.456 -31.364 -3.796 0.00 0.00 0.017 A ATOM 13 C UNL d 1 17.312 -30.281 -4.682 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 16.142 -30.156 -5.463 0.00 0.00 0.020 A ATOM 15 C UNL d 1 18.344 -29.212 -4.949 0.00 0.00 0.049 C ATOM 16 C UNL d 1 15.014 -31.000 -5.377 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 15.099 -32.067 -4.438 0.00 0.00 0.025 A ATOM 18 C UNL d 1 13.831 -30.806 -6.187 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 16.353 -32.258 -3.750 0.00 0.00 0.089 A ATOM 20 C UNL d 1 13.942 -32.889 -4.262 0.00 0.00 0.051 A ATOM 21 C UNL d 1 12.808 -32.702 -5.047 0.00 0.00 0.113 A ATOM 22 C UNL d 1 12.760 -31.694 -6.006 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 16.477 -33.443 -3.048 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 16.680 -34.174 -3.655 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 13.860 -33.880 -3.157 0.00 0.00 0.273 C ATOM 26 O UNL d 1 13.785 -35.092 -3.324 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 11.677 -33.459 -4.875 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 11.623 -34.029 -5.668 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 11.570 -31.650 -6.691 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 11.719 -31.751 -7.641 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 13.733 -29.644 -7.188 0.00 0.00 0.014 C ATOM 32 C UNL d 1 12.672 -28.599 -6.820 0.00 0.00 0.015 C ATOM 33 C UNL d 1 15.104 -29.040 -7.508 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 19.322 -33.547 -4.193 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 19.383 -34.444 -3.822 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 21.826 -34.429 -4.239 0.00 0.00 0.273 C ATOM 37 O UNL d 1 22.741 -34.450 -5.053 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 22.574 -31.360 0.679 0.00 0.00 0.014 C ATOM 39 C UNL d 1 22.849 -29.884 0.370 0.00 0.00 0.015 C ATOM 40 C UNL d 1 21.511 -31.571 1.763 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 24.023 -34.788 -2.524 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 24.093 -34.690 -3.494 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 24.398 -33.500 -0.338 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 24.758 -32.724 0.110 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -3.9 2.201 9.201 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 17.455 -31.378 -3.754 0.00 0.00 0.017 A ATOM 2 C UNL d 1 15.010 -31.043 -5.337 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 15.120 -32.132 -4.427 0.00 0.00 0.025 A ATOM 4 C UNL d 1 13.820 -30.859 -6.141 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 17.285 -30.273 -4.608 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 16.377 -32.305 -3.740 0.00 0.00 0.089 A ATOM 7 C UNL d 1 16.116 -30.164 -5.395 0.00 0.00 0.020 A ATOM 8 C UNL d 1 13.989 -32.990 -4.270 0.00 0.00 0.051 A ATOM 9 C UNL d 1 12.768 -31.775 -5.980 0.00 0.00 0.107 A ATOM 10 C UNL d 1 12.842 -32.809 -5.051 0.00 0.00 0.113 A ATOM 11 C UNL d 1 18.293 -29.170 -4.845 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 18.690 -31.573 -2.914 0.00 0.00 0.017 A ATOM 13 C UNL d 1 18.995 -30.761 -1.806 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 20.156 -31.012 -1.043 0.00 0.00 0.020 A ATOM 15 C UNL d 1 18.146 -29.630 -1.277 0.00 0.00 0.049 C ATOM 16 C UNL d 1 21.133 -31.984 -1.346 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 20.889 -32.778 -2.503 0.00 0.00 0.025 A ATOM 18 C UNL d 1 22.318 -32.177 -0.540 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 19.633 -32.599 -3.189 0.00 0.00 0.089 A ATOM 20 C UNL d 1 21.900 -33.714 -2.890 0.00 0.00 0.051 A ATOM 21 C UNL d 1 23.036 -33.900 -2.110 0.00 0.00 0.113 A ATOM 22 C UNL d 1 23.233 -33.161 -0.945 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 19.328 -33.553 -4.142 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 19.322 -33.154 -5.028 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 21.836 -34.423 -4.195 0.00 0.00 0.273 C ATOM 26 O UNL d 1 22.733 -34.409 -5.030 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 24.032 -34.770 -2.476 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 23.975 -35.511 -1.841 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 24.403 -33.471 -0.296 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 25.137 -33.533 -0.923 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 22.589 -31.310 0.698 0.00 0.00 0.014 C ATOM 32 C UNL d 1 22.812 -29.827 0.378 0.00 0.00 0.015 C ATOM 33 C UNL d 1 21.560 -31.550 1.807 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 16.531 -33.502 -3.064 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 16.265 -33.403 -2.134 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 13.927 -34.008 -3.195 0.00 0.00 0.273 C ATOM 37 O UNL d 1 13.899 -35.217 -3.387 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 13.691 -29.678 -7.114 0.00 0.00 0.014 C ATOM 39 C UNL d 1 12.685 -28.613 -6.661 0.00 0.00 0.015 C ATOM 40 C UNL d 1 15.055 -29.103 -7.508 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 11.728 -33.593 -4.894 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 11.168 -33.115 -4.252 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 11.570 -31.736 -6.655 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 11.606 -32.282 -7.451 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -3.9 2.330 9.585 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 18.135 -33.493 -2.929 0.00 0.00 0.017 A ATOM 2 C UNL d 1 15.409 -32.656 -3.609 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 16.405 -31.674 -3.349 0.00 0.00 0.025 A ATOM 4 C UNL d 1 14.050 -32.274 -3.935 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 17.144 -34.435 -3.263 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 17.706 -32.137 -2.930 0.00 0.00 0.089 A ATOM 7 C UNL d 1 15.827 -34.005 -3.538 0.00 0.00 0.020 A ATOM 8 C UNL d 1 16.047 -30.300 -3.500 0.00 0.00 0.051 A ATOM 9 C UNL d 1 13.751 -30.903 -4.009 0.00 0.00 0.107 A ATOM 10 C UNL d 1 14.733 -29.935 -3.814 0.00 0.00 0.113 A ATOM 11 C UNL d 1 17.321 -35.938 -3.292 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 19.549 -33.886 -2.592 0.00 0.00 0.017 A ATOM 13 C UNL d 1 20.586 -33.896 -3.543 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 21.897 -34.250 -3.157 0.00 0.00 0.020 A ATOM 15 C UNL d 1 20.461 -33.493 -4.992 0.00 0.00 0.049 C ATOM 16 C UNL d 1 22.272 -34.700 -1.873 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 21.231 -34.768 -0.904 0.00 0.00 0.025 A ATOM 18 C UNL d 1 23.630 -35.075 -1.544 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 19.930 -34.273 -1.279 0.00 0.00 0.089 A ATOM 20 C UNL d 1 21.557 -35.303 0.382 0.00 0.00 0.051 A ATOM 21 C UNL d 1 22.865 -35.658 0.697 0.00 0.00 0.113 A ATOM 22 C UNL d 1 23.887 -35.527 -0.240 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 19.024 -34.120 -0.245 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 18.733 -34.989 0.078 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 20.499 -35.617 1.379 0.00 0.00 0.273 C ATOM 26 O UNL d 1 20.304 -34.971 2.402 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 23.196 -36.199 1.914 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 23.818 -35.564 2.319 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 25.115 -35.920 0.234 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 25.251 -36.866 0.090 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 24.749 -35.017 -2.594 0.00 0.00 0.014 C ATOM 32 C UNL d 1 25.820 -33.960 -2.299 0.00 0.00 0.015 C ATOM 33 C UNL d 1 25.325 -36.403 -2.901 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 18.563 -31.162 -2.450 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 19.246 -30.956 -3.110 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 17.064 -29.223 -3.469 0.00 0.00 0.273 C ATOM 37 O UNL d 1 17.093 -28.321 -2.640 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 12.974 -33.328 -4.230 0.00 0.00 0.014 C ATOM 39 C UNL d 1 11.781 -33.279 -3.269 0.00 0.00 0.015 C ATOM 40 C UNL d 1 12.569 -33.340 -5.708 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 14.371 -28.626 -4.003 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 13.754 -28.639 -4.761 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 12.520 -30.374 -4.317 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 12.582 -29.776 -5.072 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -3.9 2.307 2.641 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 19.567 -33.879 -2.646 0.00 0.00 0.017 A ATOM 2 C UNL d 1 22.295 -34.678 -1.926 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 21.259 -34.744 -0.954 0.00 0.00 0.025 A ATOM 4 C UNL d 1 23.654 -35.053 -1.598 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 20.599 -33.894 -3.603 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 19.955 -34.254 -1.330 0.00 0.00 0.089 A ATOM 7 C UNL d 1 21.914 -34.237 -3.215 0.00 0.00 0.020 A ATOM 8 C UNL d 1 21.582 -35.271 0.334 0.00 0.00 0.051 A ATOM 9 C UNL d 1 23.915 -35.506 -0.294 0.00 0.00 0.107 A ATOM 10 C UNL d 1 22.897 -35.631 0.648 0.00 0.00 0.113 A ATOM 11 C UNL d 1 20.469 -33.497 -5.057 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 18.152 -33.491 -2.984 0.00 0.00 0.017 A ATOM 13 C UNL d 1 17.165 -34.432 -3.332 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 15.849 -34.006 -3.614 0.00 0.00 0.020 A ATOM 15 C UNL d 1 17.349 -35.930 -3.383 0.00 0.00 0.049 C ATOM 16 C UNL d 1 15.425 -32.662 -3.670 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 16.417 -31.679 -3.391 0.00 0.00 0.025 A ATOM 18 C UNL d 1 14.065 -32.285 -3.991 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 17.719 -32.138 -2.972 0.00 0.00 0.089 A ATOM 20 C UNL d 1 16.045 -30.304 -3.524 0.00 0.00 0.051 A ATOM 21 C UNL d 1 14.736 -29.946 -3.828 0.00 0.00 0.113 A ATOM 22 C UNL d 1 13.758 -30.916 -4.037 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 18.565 -31.167 -2.470 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 18.851 -30.570 -3.181 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 17.061 -29.220 -3.470 0.00 0.00 0.273 C ATOM 26 O UNL d 1 17.086 -28.342 -2.617 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 14.362 -28.636 -3.989 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 15.190 -28.120 -3.925 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 12.522 -30.391 -4.325 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 12.276 -30.576 -5.241 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 12.999 -33.344 -4.308 0.00 0.00 0.014 C ATOM 32 C UNL d 1 11.845 -33.381 -3.298 0.00 0.00 0.015 C ATOM 33 C UNL d 1 12.535 -33.278 -5.766 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 19.049 -34.103 -0.296 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 19.422 -34.444 0.534 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 20.533 -35.584 1.333 0.00 0.00 0.273 C ATOM 37 O UNL d 1 20.362 -34.965 2.375 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 24.773 -34.997 -2.647 0.00 0.00 0.014 C ATOM 39 C UNL d 1 25.820 -33.910 -2.376 0.00 0.00 0.015 C ATOM 40 C UNL d 1 25.380 -36.377 -2.917 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 23.229 -36.175 1.862 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 23.982 -35.641 2.184 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 25.142 -35.911 0.175 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 25.525 -35.243 0.758 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -3.8 1.750 9.144 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 16.915 -32.427 -3.097 0.00 0.00 0.017 A ATOM 2 C UNL d 1 14.318 -32.489 -4.457 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 15.270 -31.486 -4.795 0.00 0.00 0.025 A ATOM 4 C UNL d 1 13.023 -32.538 -5.102 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 15.981 -33.446 -2.838 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 16.495 -31.443 -4.034 0.00 0.00 0.089 A ATOM 7 C UNL d 1 14.718 -33.423 -3.473 0.00 0.00 0.020 A ATOM 8 C UNL d 1 14.942 -30.579 -5.849 0.00 0.00 0.051 A ATOM 9 C UNL d 1 12.742 -31.578 -6.089 0.00 0.00 0.107 A ATOM 10 C UNL d 1 13.688 -30.630 -6.469 0.00 0.00 0.113 A ATOM 11 C UNL d 1 16.155 -34.583 -1.855 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 18.264 -32.373 -2.430 0.00 0.00 0.017 A ATOM 13 C UNL d 1 18.571 -31.464 -1.401 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 19.848 -31.480 -0.799 0.00 0.00 0.020 A ATOM 15 C UNL d 1 17.621 -30.459 -0.795 0.00 0.00 0.049 C ATOM 16 C UNL d 1 20.926 -32.297 -1.203 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 20.670 -33.181 -2.290 0.00 0.00 0.025 A ATOM 18 C UNL d 1 22.222 -32.250 -0.563 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 19.322 -33.246 -2.800 0.00 0.00 0.089 A ATOM 20 C UNL d 1 21.763 -33.960 -2.783 0.00 0.00 0.051 A ATOM 21 C UNL d 1 23.008 -33.916 -2.162 0.00 0.00 0.113 A ATOM 22 C UNL d 1 23.229 -33.093 -1.060 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 19.059 -34.287 -3.671 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 19.727 -34.312 -4.377 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 21.650 -34.740 -4.044 0.00 0.00 0.273 C ATOM 26 O UNL d 1 21.623 -34.240 -5.162 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 24.078 -34.632 -2.634 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 24.851 -34.304 -2.134 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 24.509 -33.173 -0.569 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 24.923 -32.300 -0.548 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 22.504 -31.285 0.598 0.00 0.00 0.014 C ATOM 32 C UNL d 1 22.665 -29.823 0.161 0.00 0.00 0.015 C ATOM 33 C UNL d 1 21.520 -31.474 1.757 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 17.276 -30.316 -4.218 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 18.168 -30.566 -4.512 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 15.946 -29.651 -6.418 0.00 0.00 0.273 C ATOM 37 O UNL d 1 15.687 -28.745 -7.200 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 11.998 -33.626 -4.751 0.00 0.00 0.014 C ATOM 39 C UNL d 1 12.397 -35.026 -5.229 0.00 0.00 0.015 C ATOM 40 C UNL d 1 11.588 -33.577 -3.276 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 13.360 -29.798 -7.508 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 14.089 -29.148 -7.554 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 11.570 -31.493 -6.803 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 11.117 -30.659 -6.622 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL