MODEL 1 REMARK VINA RESULT: -4.6 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 -5.747 -2.602 4.409 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -7.903 -3.322 6.261 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -8.218 -2.740 5.001 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -8.945 -3.677 7.202 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -5.475 -3.245 5.631 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -7.120 -2.320 4.165 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -6.530 -3.536 6.525 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -9.597 -2.592 4.657 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -10.279 -3.450 6.824 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -10.601 -2.936 5.570 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -4.104 -3.615 6.154 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -4.667 -2.233 3.427 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -3.444 -1.657 3.818 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -2.462 -1.356 2.850 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -3.018 -1.362 5.236 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -2.624 -1.503 1.455 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -3.878 -2.019 1.021 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -1.588 -1.152 0.508 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -4.815 -2.447 2.030 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -4.110 -2.098 -0.389 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -3.109 -1.765 -1.296 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -1.864 -1.320 -0.857 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -5.901 -3.170 1.573 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -5.828 -4.099 1.849 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -5.457 -2.412 -0.933 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -5.747 -3.466 -1.487 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -3.318 -1.805 -2.651 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -2.428 -1.871 -3.050 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -0.995 -1.038 -1.882 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -0.235 -0.536 -1.558 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -0.241 -0.580 0.976 0.00 0.00 0.014 C ATOM 32 C UNL d 1 0.976 -1.317 0.404 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -0.172 0.941 0.810 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -7.460 -1.540 3.074 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -7.198 -1.980 2.248 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -10.021 -2.207 3.291 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -10.082 -1.053 2.885 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -8.612 -4.318 8.556 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -9.430 -3.754 9.724 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -8.620 -5.849 8.487 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -11.931 -2.840 5.253 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -12.324 -3.686 5.545 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -11.383 -3.740 7.591 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -11.144 -4.308 8.335 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -4.6 0.021 8.901 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 -4.662 -2.245 3.419 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -2.616 -1.526 1.446 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -3.867 -2.045 1.010 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -1.581 -1.173 0.497 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -3.443 -1.662 3.812 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -4.804 -2.468 2.021 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -2.456 -1.371 2.843 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -4.103 -2.130 -0.396 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -1.857 -1.338 -0.870 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -3.099 -1.790 -1.310 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -3.019 -1.362 5.233 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -5.742 -2.611 4.403 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -5.474 -3.247 5.628 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -6.530 -3.542 6.519 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -4.108 -3.617 6.153 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -7.899 -3.331 6.253 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -8.211 -2.751 4.989 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -8.940 -3.678 7.196 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -7.113 -2.333 4.153 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -9.592 -2.604 4.650 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -10.590 -2.935 5.562 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -10.271 -3.442 6.819 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -7.452 -1.552 3.063 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -8.060 -2.035 2.479 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -10.014 -2.218 3.277 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -10.069 -1.063 2.874 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -11.922 -2.829 5.248 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -12.399 -3.202 6.015 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -11.373 -3.713 7.593 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -11.164 -3.618 8.532 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -8.605 -4.318 8.551 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -9.415 -3.747 9.722 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -8.618 -5.849 8.486 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -5.893 -3.191 1.565 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -6.122 -3.893 2.197 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -5.443 -2.445 -0.943 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -5.734 -3.495 -1.502 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -0.234 -0.600 0.961 0.00 0.00 0.014 C ATOM 39 C UNL d 1 0.981 -1.332 0.381 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -0.168 0.922 0.797 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -3.311 -1.825 -2.664 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -3.800 -2.656 -2.824 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -0.993 -1.041 -1.897 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -1.384 -1.264 -2.752 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -3.3 1.594 9.304 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 -4.829 -1.994 2.808 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -2.564 -1.388 1.047 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -3.792 -1.841 0.489 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -1.424 -1.093 0.204 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -3.625 -1.477 3.320 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -4.845 -2.212 1.402 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -2.534 -1.240 2.453 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -3.894 -1.916 -0.934 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -1.574 -1.246 -1.184 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -2.789 -1.631 -1.745 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -3.327 -1.197 4.776 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -6.018 -2.301 3.680 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -7.344 -2.078 3.267 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -8.417 -2.410 4.124 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -7.776 -1.551 1.920 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -8.284 -2.884 5.446 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -6.952 -3.055 5.920 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -9.423 -3.183 6.286 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -5.873 -2.842 4.986 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -6.779 -3.450 7.283 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -7.877 -3.741 8.087 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -9.174 -3.630 7.593 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -4.624 -3.260 5.405 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -4.437 -4.152 5.066 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -5.438 -3.440 7.926 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -4.743 -2.439 8.054 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -7.736 -4.094 9.405 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -8.165 -3.377 9.913 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -10.138 -3.957 8.515 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -10.942 -3.442 8.367 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -10.860 -2.982 5.781 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -11.473 -4.238 5.148 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -11.756 -2.326 6.835 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -5.921 -2.877 0.839 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -6.140 -2.494 -0.027 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -5.190 -2.160 -1.610 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -5.493 -3.207 -2.170 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -0.101 -0.591 0.800 0.00 0.00 0.014 C ATOM 39 C UNL d 1 1.139 -1.276 0.213 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -0.013 0.938 0.801 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -2.869 -1.658 -3.113 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -1.990 -1.367 -3.426 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -0.599 -0.997 -2.121 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -0.570 -1.700 -2.782 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -3.2 1.595 2.918 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 -6.017 -2.308 3.688 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -8.283 -2.894 5.454 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -6.954 -3.066 5.930 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -9.423 -3.188 6.297 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -7.342 -2.081 3.273 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -5.876 -2.852 4.995 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -8.416 -2.419 4.128 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -6.775 -3.456 7.292 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -9.177 -3.625 7.609 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -7.880 -3.740 8.104 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -7.772 -1.556 1.921 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -4.829 -2.003 2.815 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -3.624 -1.481 3.321 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -2.537 -1.239 2.453 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -3.326 -1.189 4.772 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -2.568 -1.394 1.051 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -3.797 -1.855 0.498 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -1.428 -1.105 0.209 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -4.848 -2.226 1.412 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -3.892 -1.940 -0.927 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -2.792 -1.666 -1.734 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -1.576 -1.276 -1.177 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -5.918 -2.902 0.855 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -6.331 -2.363 0.160 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -5.192 -2.197 -1.600 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -5.506 -3.268 -2.105 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -2.867 -1.713 -3.102 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -2.825 -0.782 -3.397 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -0.597 -1.047 -2.112 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 0.188 -0.661 -1.700 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -0.108 -0.591 0.804 0.00 0.00 0.014 C ATOM 32 C UNL d 1 1.138 -1.266 0.217 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -0.033 0.939 0.807 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -4.625 -3.266 5.417 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -4.166 -2.543 5.877 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -5.442 -3.445 7.937 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -4.746 -2.446 8.071 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -10.860 -2.991 5.793 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -11.475 -4.252 5.174 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -11.755 -2.328 6.845 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -7.740 -4.079 9.424 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -7.919 -3.256 9.920 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -10.142 -3.933 8.538 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -9.824 -4.606 9.154 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -2.8 2.156 9.567 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 -5.813 -1.932 1.614 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -4.028 -1.460 -0.663 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -3.498 -1.486 0.657 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -3.174 -1.216 -1.807 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -6.292 -1.971 0.292 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -4.430 -1.631 1.749 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -5.418 -1.691 -0.783 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -2.085 -1.348 0.815 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -1.801 -1.029 -1.575 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -1.263 -1.112 -0.293 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -7.724 -2.221 -0.127 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -6.697 -2.187 2.807 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -8.088 -1.978 2.783 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -8.866 -2.259 3.928 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -8.895 -1.518 1.593 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -8.353 -2.665 5.178 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -6.939 -2.819 5.256 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -9.199 -2.914 6.325 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -6.178 -2.660 4.041 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -6.377 -3.145 6.530 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -7.194 -3.388 7.630 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -8.580 -3.295 7.526 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -4.857 -3.064 4.103 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -4.373 -2.753 3.320 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -4.908 -3.109 6.758 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -4.359 -2.415 7.605 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -6.676 -3.673 8.868 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -6.326 -2.825 9.205 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -9.233 -3.568 8.702 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -9.801 -2.829 8.958 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -10.722 -2.731 6.246 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -11.450 -3.898 5.566 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -11.327 -2.335 7.597 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -3.913 -1.403 3.013 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -4.250 -0.565 3.370 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -1.420 -1.583 2.118 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -0.776 -0.740 2.729 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -3.738 -1.200 -3.234 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -2.727 -0.745 -4.292 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -4.446 -2.512 -3.589 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 0.099 -1.014 -0.176 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 0.342 -0.216 -0.685 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -0.855 -0.801 -2.547 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 0.034 -0.809 -2.170 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -2.7 2.156 4.216 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 -6.683 -2.178 2.790 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -8.347 -2.668 5.154 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -6.934 -2.815 5.241 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -9.196 -2.915 6.301 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -8.075 -1.971 2.758 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -6.169 -2.652 4.029 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -8.857 -2.263 3.899 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -6.371 -3.133 6.514 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -8.581 -3.283 7.508 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -7.196 -3.372 7.620 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -8.878 -1.518 1.559 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -5.796 -1.920 1.601 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -6.268 -1.947 0.276 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -5.390 -1.673 -0.795 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -7.696 -2.193 -0.150 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -4.003 -1.448 -0.670 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -3.478 -1.482 0.654 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -3.147 -1.197 -1.809 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -4.413 -1.628 1.743 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -2.063 -1.346 0.811 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -1.244 -1.100 -0.287 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -1.777 -1.006 -1.570 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -3.901 -1.403 3.008 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -3.887 -2.230 3.518 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -1.404 -1.588 2.121 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -0.877 -0.714 2.798 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 0.118 -0.994 -0.165 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 0.484 -1.734 -0.688 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -0.832 -0.758 -2.536 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -1.129 -1.082 -3.397 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -3.709 -1.176 -3.238 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -2.700 -0.705 -4.293 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -4.409 -2.489 -3.602 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -4.844 -3.044 4.098 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -4.769 -3.905 4.543 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -4.909 -3.089 6.752 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -4.366 -2.389 7.598 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -10.720 -2.744 6.216 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -11.436 -3.921 5.545 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -11.330 -2.343 7.563 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -6.681 -3.642 8.862 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -5.797 -3.225 8.867 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -9.238 -3.540 8.688 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -8.610 -3.707 9.403 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -2.2 2.290 3.655 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 -7.551 -3.347 6.046 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -9.965 -4.194 7.477 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -9.292 -5.111 6.622 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -11.167 -4.579 8.188 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -8.199 -2.489 6.954 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -8.163 -4.618 5.871 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -9.389 -2.908 7.593 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -9.789 -6.448 6.549 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -11.636 -5.893 8.024 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -10.952 -6.815 7.237 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -7.786 -1.073 7.288 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -6.300 -2.951 5.307 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -5.074 -2.712 5.954 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -3.931 -2.368 5.201 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -4.815 -2.844 7.436 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -3.913 -2.145 3.808 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -5.154 -2.311 3.130 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -2.713 -1.768 3.093 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -6.278 -2.795 3.895 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -5.193 -2.009 1.733 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -4.036 -1.652 1.048 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -2.814 -1.553 1.710 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -7.382 -3.183 3.159 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -7.826 -2.405 2.782 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -6.481 -1.940 0.992 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -6.852 -2.777 0.179 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -4.054 -1.329 -0.286 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -4.523 -0.474 -0.339 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -1.776 -1.193 0.886 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -1.072 -0.764 1.390 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -1.378 -1.573 3.826 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -1.288 -0.255 4.606 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -0.987 -2.802 4.653 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -7.695 -5.456 4.874 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -8.329 -6.174 4.709 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -9.033 -7.523 5.866 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -8.815 -8.629 6.347 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -11.890 -3.599 9.123 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -13.004 -4.245 9.953 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -10.908 -2.769 9.957 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -11.430 -8.100 7.215 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -11.425 -8.358 6.273 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -12.750 -6.420 8.634 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -13.158 -5.774 9.224 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -2.1 2.313 9.229 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 -6.295 -2.950 5.383 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -3.909 -2.168 3.869 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -5.152 -2.328 3.196 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -2.711 -1.795 3.147 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -5.067 -2.713 6.028 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -6.274 -2.802 3.969 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -3.922 -2.385 5.267 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -5.202 -2.030 1.800 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -2.817 -1.574 1.764 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -4.041 -1.670 1.106 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -4.803 -2.845 7.512 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -7.544 -3.336 6.131 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -8.220 -2.455 6.994 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -9.401 -2.870 7.647 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -7.838 -1.021 7.271 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -9.949 -4.169 7.585 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -9.249 -5.107 6.774 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -11.151 -4.543 8.299 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -8.125 -4.627 6.009 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -9.726 -6.455 6.758 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -10.885 -6.811 7.442 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -11.596 -5.869 8.181 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -7.636 -5.495 5.050 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -8.084 -5.345 4.201 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -8.940 -7.546 6.122 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -8.892 -8.695 6.544 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -11.345 -8.103 7.464 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -10.776 -8.570 8.107 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -12.714 -6.386 8.790 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -13.019 -7.179 8.329 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -11.896 -3.536 9.187 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -12.274 -2.236 8.465 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -13.064 -4.182 9.938 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -7.388 -3.181 3.239 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -8.111 -3.439 3.835 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -6.486 -1.952 1.066 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -6.805 -2.698 0.148 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -1.369 -1.607 3.870 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -1.278 -0.304 4.673 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -0.968 -2.850 4.672 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -4.066 -1.341 -0.225 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -3.878 -2.176 -0.697 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -1.784 -1.204 0.936 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -1.807 -1.705 0.111 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -2.0 2.620 4.085 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 -8.677 -2.827 4.535 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -9.835 -4.322 6.776 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -10.353 -4.502 5.463 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -10.394 -5.036 7.905 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -8.142 -2.727 5.832 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -9.811 -3.677 4.411 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -8.751 -3.421 6.902 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -11.386 -5.471 5.278 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -11.449 -5.930 7.662 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -11.924 -6.158 6.373 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -6.972 -1.861 6.247 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -8.098 -2.088 3.358 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -8.681 -0.924 2.826 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -8.075 -0.263 1.735 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -9.914 -0.231 3.353 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -6.938 -0.723 1.037 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -6.362 -1.938 1.507 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -6.376 -0.014 -0.092 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -6.913 -2.523 2.705 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -5.262 -2.479 0.770 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -4.722 -1.792 -0.312 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -5.254 -0.573 -0.724 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -6.175 -3.548 3.266 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -5.659 -3.218 4.021 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -4.742 -3.843 1.050 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -4.872 -4.798 0.293 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -3.686 -2.305 -1.051 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -4.097 -2.658 -1.865 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -4.601 -0.031 -1.804 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -5.214 0.111 -2.538 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -7.006 1.287 -0.609 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -8.369 1.089 -1.284 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -7.003 2.392 0.452 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -10.503 -3.701 3.213 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -10.143 -3.038 2.601 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -11.831 -5.886 3.928 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -11.360 -6.828 3.302 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -9.829 -4.855 9.322 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -8.319 -5.100 9.420 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -10.278 -3.535 9.957 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -12.889 -7.120 6.220 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -12.623 -7.845 6.820 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -12.081 -6.692 8.616 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -12.460 -7.489 8.224 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL