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docked_102332276.pdbqt
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MODEL 1
REMARK VINA RESULT: -7.8 0.000 0.000
REMARK Name =
REMARK 23 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_51
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_14 and C_15
REMARK 8 A between atoms: C_17 and O_50
REMARK 9 A between atoms: C_19 and O_49
REMARK 10 A between atoms: C_21 and O_48
REMARK 11 A between atoms: C_23 and O_26
REMARK 12 A between atoms: O_26 and C_27
REMARK 13 A between atoms: C_28 and C_40
REMARK 14 A between atoms: C_32 and O_39
REMARK 15 A between atoms: C_34 and O_38
REMARK 16 A between atoms: C_42 and O_47
REMARK 17 A between atoms: C_43 and O_46
REMARK 18 A between atoms: O_53 and C_54
REMARK 19 A between atoms: C_56 and O_69
REMARK 20 A between atoms: C_58 and O_68
REMARK 21 A between atoms: C_60 and O_67
REMARK 22 A between atoms: C_62 and C_65
REMARK 23 A between atoms: C_65 and O_66
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.745 -1.078 25.680 0.00 0.00 +0.179 C
ATOM 2 O UNL 1 5.747 -0.261 24.506 0.00 0.00 -0.331 OA
ATOM 3 C UNL 1 6.069 1.091 24.855 0.00 0.00 +0.340 C
ATOM 4 C UNL 1 4.831 1.674 25.583 0.00 0.00 +0.214 C
ATOM 5 C UNL 1 4.603 0.786 26.847 0.00 0.00 +0.180 C
ATOM 6 C UNL 1 4.511 -0.714 26.512 0.00 0.00 +0.177 C
ENDROOT
BRANCH 4 7
ATOM 7 O UNL 1 5.072 3.041 25.953 0.00 0.00 -0.383 OA
ATOM 8 H UNL 1 4.971 3.109 26.920 0.00 0.00 +0.210 HD
ENDBRANCH 4 7
BRANCH 6 9
ATOM 9 O UNL 1 4.419 -1.431 27.751 0.00 0.00 -0.386 OA
ATOM 10 H UNL 1 3.803 -2.180 27.592 0.00 0.00 +0.210 HD
ENDBRANCH 6 9
BRANCH 5 11
ATOM 11 O UNL 1 3.445 1.182 27.592 0.00 0.00 -0.386 OA
ATOM 12 H UNL 1 3.810 1.592 28.411 0.00 0.00 +0.210 HD
ENDBRANCH 5 11
BRANCH 3 13
ATOM 13 O UNL 1 6.530 1.806 23.685 0.00 0.00 -0.453 OA
BRANCH 13 14
ATOM 14 C UNL 1 7.862 2.255 23.783 0.00 0.00 +0.214 A
ATOM 15 C UNL 1 8.174 3.652 24.266 0.00 0.00 +0.238 A
ATOM 16 O UNL 1 7.460 4.275 25.040 0.00 0.00 -0.283 OA
ATOM 17 C UNL 1 9.441 4.255 23.894 0.00 0.00 +0.109 A
ATOM 18 C UNL 1 10.465 3.376 23.616 0.00 0.00 +0.147 A
ATOM 19 C UNL 1 11.759 3.865 23.428 0.00 0.00 +0.092 A
ATOM 20 C UNL 1 11.988 5.238 23.531 0.00 0.00 +0.124 A
ATOM 21 C UNL 1 10.955 6.130 23.794 0.00 0.00 +0.091 A
ATOM 22 O UNL 1 10.268 2.024 23.581 0.00 0.00 -0.451 OA
ATOM 23 C UNL 1 9.671 5.637 23.962 0.00 0.00 +0.135 A
ATOM 24 C UNL 1 8.966 1.483 23.578 0.00 0.00 +0.181 A
BRANCH 24 25
ATOM 25 C UNL 1 9.040 -0.023 23.446 0.00 0.00 +0.025 A
ATOM 26 C UNL 1 9.847 -0.740 24.374 0.00 0.00 +0.015 A
ATOM 27 C UNL 1 9.810 -2.135 24.492 0.00 0.00 +0.050 A
ATOM 28 C UNL 1 8.983 -2.850 23.656 0.00 0.00 +0.158 A
ATOM 29 C UNL 1 8.267 -2.195 22.661 0.00 0.00 +0.159 A
ATOM 30 C UNL 1 8.280 -0.796 22.552 0.00 0.00 +0.060 A
BRANCH 29 31
ATOM 31 O UNL 1 7.539 -2.979 21.805 0.00 0.00 -0.503 OA
ATOM 32 H UNL 1 7.206 -3.736 22.319 0.00 0.00 +0.292 HD
ENDBRANCH 29 31
BRANCH 28 33
ATOM 33 O UNL 1 8.868 -4.199 23.825 0.00 0.00 -0.503 OA
ATOM 34 H UNL 1 8.722 -4.551 22.925 0.00 0.00 +0.292 HD
ENDBRANCH 28 33
ENDBRANCH 24 25
BRANCH 23 35
ATOM 35 O UNL 1 8.642 6.510 24.178 0.00 0.00 -0.506 OA
ATOM 36 H UNL 1 8.091 6.201 24.915 0.00 0.00 +0.292 HD
ENDBRANCH 23 35
BRANCH 20 37
ATOM 37 O UNL 1 13.237 5.766 23.393 0.00 0.00 -0.507 OA
ATOM 38 H UNL 1 13.492 5.740 22.457 0.00 0.00 +0.292 HD
ENDBRANCH 20 37
ENDBRANCH 13 14
ENDBRANCH 3 13
BRANCH 1 39
ATOM 39 C UNL 1 5.829 -2.545 25.285 0.00 0.00 +0.197 C
BRANCH 39 40
ATOM 40 O UNL 1 5.276 -2.666 23.977 0.00 0.00 -0.346 OA
BRANCH 40 44
ATOM 41 C UNL 1 1.758 -5.250 23.542 0.00 0.00 +0.041 C
ATOM 42 C UNL 1 2.555 -4.900 24.794 0.00 0.00 +0.150 C
ATOM 43 O UNL 1 3.337 -3.725 24.623 0.00 0.00 -0.343 OA
ATOM 44 C UNL 1 4.501 -3.854 23.814 0.00 0.00 +0.282 C
ATOM 45 C UNL 1 5.424 -5.022 24.230 0.00 0.00 +0.201 C
ATOM 46 C UNL 1 4.642 -6.313 24.475 0.00 0.00 +0.179 C
ATOM 47 C UNL 1 3.416 -6.044 25.359 0.00 0.00 +0.181 C
BRANCH 46 48
ATOM 48 O UNL 1 4.301 -6.974 23.253 0.00 0.00 -0.386 OA
ATOM 49 H UNL 1 4.330 -7.939 23.377 0.00 0.00 +0.210 HD
ENDBRANCH 46 48
BRANCH 45 50
ATOM 50 O UNL 1 6.436 -5.249 23.230 0.00 0.00 -0.384 OA
ATOM 51 H UNL 1 7.253 -5.535 23.678 0.00 0.00 +0.210 HD
ENDBRANCH 45 50
BRANCH 47 52
ATOM 52 O UNL 1 3.964 -5.733 26.659 0.00 0.00 -0.340 OA
BRANCH 52 53
ATOM 53 C UNL 1 5.191 -6.365 27.024 0.00 0.00 +0.282 C
ATOM 54 O UNL 1 4.923 -7.473 27.894 0.00 0.00 -0.341 OA
ATOM 55 C UNL 1 4.426 -7.162 29.204 0.00 0.00 +0.178 C
ATOM 56 C UNL 1 5.263 -6.078 29.922 0.00 0.00 +0.177 C
ATOM 57 C UNL 1 5.605 -4.889 29.012 0.00 0.00 +0.179 C
ATOM 58 C UNL 1 6.188 -5.390 27.677 0.00 0.00 +0.201 C
BRANCH 58 59
ATOM 59 O UNL 1 7.458 -6.023 27.873 0.00 0.00 -0.384 OA
ATOM 60 H UNL 1 7.766 -5.762 28.769 0.00 0.00 +0.210 HD
ENDBRANCH 58 59
BRANCH 57 61
ATOM 61 O UNL 1 4.477 -4.032 28.823 0.00 0.00 -0.386 OA
ATOM 62 H UNL 1 4.492 -3.342 29.508 0.00 0.00 +0.210 HD
ENDBRANCH 57 61
BRANCH 56 63
ATOM 63 O UNL 1 6.510 -6.682 30.327 0.00 0.00 -0.386 OA
ATOM 64 H UNL 1 7.102 -6.657 29.553 0.00 0.00 +0.210 HD
ENDBRANCH 56 63
BRANCH 55 65
ATOM 65 C UNL 1 2.911 -6.899 29.191 0.00 0.00 +0.190 C
BRANCH 65 66
ATOM 66 O UNL 1 2.265 -7.765 28.265 0.00 0.00 -0.392 OA
ATOM 67 H UNL 1 2.210 -8.645 28.675 0.00 0.00 +0.210 HD
ENDBRANCH 65 66
ENDBRANCH 55 65
ENDBRANCH 52 53
ENDBRANCH 47 52
ENDBRANCH 40 44
ENDBRANCH 39 40
ENDBRANCH 1 39
TORSDOF 22
ENDMDL
MODEL 2
REMARK VINA RESULT: -7.5 1.265 3.490
REMARK Name =
REMARK 23 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_51
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_14 and C_15
REMARK 8 A between atoms: C_17 and O_50
REMARK 9 A between atoms: C_19 and O_49
REMARK 10 A between atoms: C_21 and O_48
REMARK 11 A between atoms: C_23 and O_26
REMARK 12 A between atoms: O_26 and C_27
REMARK 13 A between atoms: C_28 and C_40
REMARK 14 A between atoms: C_32 and O_39
REMARK 15 A between atoms: C_34 and O_38
REMARK 16 A between atoms: C_42 and O_47
REMARK 17 A between atoms: C_43 and O_46
REMARK 18 A between atoms: O_53 and C_54
REMARK 19 A between atoms: C_56 and O_69
REMARK 20 A between atoms: C_58 and O_68
REMARK 21 A between atoms: C_60 and O_67
REMARK 22 A between atoms: C_62 and C_65
REMARK 23 A between atoms: C_65 and O_66
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.465 0.006 25.836 0.00 0.00 +0.179 C
ATOM 2 O UNL 1 5.683 0.506 24.514 0.00 0.00 -0.331 OA
ATOM 3 C UNL 1 6.119 1.870 24.576 0.00 0.00 +0.340 C
ATOM 4 C UNL 1 4.886 2.717 24.982 0.00 0.00 +0.214 C
ATOM 5 C UNL 1 4.428 2.189 26.378 0.00 0.00 +0.180 C
ATOM 6 C UNL 1 4.200 0.666 26.393 0.00 0.00 +0.177 C
ENDROOT
BRANCH 4 7
ATOM 7 O UNL 1 5.241 4.107 25.051 0.00 0.00 -0.383 OA
ATOM 8 H UNL 1 5.232 4.370 25.990 0.00 0.00 +0.210 HD
ENDBRANCH 4 7
BRANCH 6 9
ATOM 9 O UNL 1 3.898 0.285 27.743 0.00 0.00 -0.386 OA
ATOM 10 H UNL 1 2.932 0.110 27.771 0.00 0.00 +0.210 HD
ENDBRANCH 6 9
BRANCH 5 11
ATOM 11 O UNL 1 3.250 2.853 26.855 0.00 0.00 -0.386 OA
ATOM 12 H UNL 1 2.538 2.557 26.239 0.00 0.00 +0.210 HD
ENDBRANCH 5 11
BRANCH 3 13
ATOM 13 O UNL 1 6.778 2.234 23.341 0.00 0.00 -0.453 OA
BRANCH 13 14
ATOM 14 C UNL 1 8.152 2.509 23.492 0.00 0.00 +0.214 A
ATOM 15 C UNL 1 8.621 3.863 23.973 0.00 0.00 +0.238 A
ATOM 16 O UNL 1 7.962 4.585 24.708 0.00 0.00 -0.283 OA
ATOM 17 C UNL 1 9.969 4.292 23.649 0.00 0.00 +0.109 A
ATOM 18 C UNL 1 10.882 3.284 23.425 0.00 0.00 +0.147 A
ATOM 19 C UNL 1 12.235 3.600 23.287 0.00 0.00 +0.092 A
ATOM 20 C UNL 1 12.635 4.934 23.386 0.00 0.00 +0.124 A
ATOM 21 C UNL 1 11.715 5.956 23.594 0.00 0.00 +0.091 A
ATOM 22 O UNL 1 10.514 1.969 23.396 0.00 0.00 -0.451 OA
ATOM 23 C UNL 1 10.372 5.634 23.712 0.00 0.00 +0.135 A
ATOM 24 C UNL 1 9.155 1.599 23.343 0.00 0.00 +0.181 A
BRANCH 24 25
ATOM 25 C UNL 1 9.039 0.095 23.230 0.00 0.00 +0.025 A
ATOM 26 C UNL 1 9.901 -0.708 24.031 0.00 0.00 +0.015 A
ATOM 27 C UNL 1 9.729 -2.090 24.181 0.00 0.00 +0.050 A
ATOM 28 C UNL 1 8.704 -2.708 23.503 0.00 0.00 +0.158 A
ATOM 29 C UNL 1 7.914 -1.978 22.621 0.00 0.00 +0.159 A
ATOM 30 C UNL 1 8.064 -0.589 22.485 0.00 0.00 +0.060 A
BRANCH 29 31
ATOM 31 O UNL 1 6.976 -2.677 21.909 0.00 0.00 -0.503 OA
ATOM 32 H UNL 1 6.138 -2.184 21.972 0.00 0.00 +0.292 HD
ENDBRANCH 29 31
BRANCH 28 33
ATOM 33 O UNL 1 8.470 -4.035 23.714 0.00 0.00 -0.503 OA
ATOM 34 H UNL 1 9.159 -4.311 24.351 0.00 0.00 +0.292 HD
ENDBRANCH 28 33
ENDBRANCH 24 25
BRANCH 23 35
ATOM 35 O UNL 1 9.457 6.635 23.874 0.00 0.00 -0.506 OA
ATOM 36 H UNL 1 9.906 7.495 23.915 0.00 0.00 +0.292 HD
ENDBRANCH 23 35
BRANCH 20 37
ATOM 37 O UNL 1 13.946 5.295 23.296 0.00 0.00 -0.507 OA
ATOM 38 H UNL 1 14.467 4.761 23.915 0.00 0.00 +0.292 HD
ENDBRANCH 20 37
ENDBRANCH 13 14
ENDBRANCH 3 13
BRANCH 1 39
ATOM 39 C UNL 1 5.422 -1.516 25.808 0.00 0.00 +0.197 C
BRANCH 39 40
ATOM 40 O UNL 1 5.198 -1.960 27.144 0.00 0.00 -0.346 OA
BRANCH 40 44
ATOM 41 C UNL 1 8.189 -5.162 26.928 0.00 0.00 +0.041 C
ATOM 42 C UNL 1 6.828 -5.059 26.249 0.00 0.00 +0.150 C
ATOM 43 O UNL 1 6.346 -3.722 26.209 0.00 0.00 -0.343 OA
ATOM 44 C UNL 1 5.869 -3.186 27.437 0.00 0.00 +0.282 C
ATOM 45 C UNL 1 4.826 -4.080 28.146 0.00 0.00 +0.201 C
ATOM 46 C UNL 1 5.259 -5.546 28.187 0.00 0.00 +0.179 C
ATOM 47 C UNL 1 5.749 -6.005 26.807 0.00 0.00 +0.181 C
BRANCH 46 48
ATOM 48 O UNL 1 6.219 -5.791 29.218 0.00 0.00 -0.386 OA
ATOM 49 H UNL 1 6.378 -4.975 29.726 0.00 0.00 +0.210 HD
ENDBRANCH 46 48
BRANCH 45 50
ATOM 50 O UNL 1 4.580 -3.608 29.484 0.00 0.00 -0.384 OA
ATOM 51 H UNL 1 3.901 -2.909 29.444 0.00 0.00 +0.210 HD
ENDBRANCH 45 50
BRANCH 47 52
ATOM 52 O UNL 1 4.560 -6.031 25.986 0.00 0.00 -0.340 OA
BRANCH 52 53
ATOM 53 C UNL 1 4.267 -7.243 25.290 0.00 0.00 +0.282 C
ATOM 54 O UNL 1 4.596 -7.092 23.902 0.00 0.00 -0.341 OA
ATOM 55 C UNL 1 3.785 -6.187 23.139 0.00 0.00 +0.178 C
ATOM 56 C UNL 1 2.271 -6.430 23.331 0.00 0.00 +0.177 C
ATOM 57 C UNL 1 1.881 -6.635 24.802 0.00 0.00 +0.179 C
ATOM 58 C UNL 1 2.800 -7.682 25.456 0.00 0.00 +0.201 C
BRANCH 58 59
ATOM 59 O UNL 1 2.596 -8.979 24.885 0.00 0.00 -0.384 OA
ATOM 60 H UNL 1 3.361 -9.148 24.292 0.00 0.00 +0.210 HD
ENDBRANCH 58 59
BRANCH 57 61
ATOM 61 O UNL 1 1.873 -5.398 25.519 0.00 0.00 -0.386 OA
ATOM 62 H UNL 1 0.977 -5.244 25.864 0.00 0.00 +0.210 HD
ENDBRANCH 57 61
BRANCH 56 63
ATOM 63 O UNL 1 1.926 -7.640 22.623 0.00 0.00 -0.386 OA
ATOM 64 H UNL 1 1.801 -7.395 21.687 0.00 0.00 +0.210 HD
ENDBRANCH 56 63
BRANCH 55 65
ATOM 65 C UNL 1 4.230 -4.727 23.327 0.00 0.00 +0.190 C
BRANCH 65 66
ATOM 66 O UNL 1 5.650 -4.640 23.349 0.00 0.00 -0.392 OA
ATOM 67 H UNL 1 5.968 -4.812 22.447 0.00 0.00 +0.210 HD
ENDBRANCH 65 66
ENDBRANCH 55 65
ENDBRANCH 52 53
ENDBRANCH 47 52
ENDBRANCH 40 44
ENDBRANCH 39 40
ENDBRANCH 1 39
TORSDOF 22
ENDMDL
MODEL 3
REMARK VINA RESULT: -7.2 2.265 6.137
REMARK Name =
REMARK 23 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_51
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_14 and C_15
REMARK 8 A between atoms: C_17 and O_50
REMARK 9 A between atoms: C_19 and O_49
REMARK 10 A between atoms: C_21 and O_48
REMARK 11 A between atoms: C_23 and O_26
REMARK 12 A between atoms: O_26 and C_27
REMARK 13 A between atoms: C_28 and C_40
REMARK 14 A between atoms: C_32 and O_39
REMARK 15 A between atoms: C_34 and O_38
REMARK 16 A between atoms: C_42 and O_47
REMARK 17 A between atoms: C_43 and O_46
REMARK 18 A between atoms: O_53 and C_54
REMARK 19 A between atoms: C_56 and O_69
REMARK 20 A between atoms: C_58 and O_68
REMARK 21 A between atoms: C_60 and O_67
REMARK 22 A between atoms: C_62 and C_65
REMARK 23 A between atoms: C_65 and O_66
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.029 -0.910 24.260 0.00 0.00 +0.179 C
ATOM 2 O UNL 1 8.741 0.246 24.709 0.00 0.00 -0.331 OA
ATOM 3 C UNL 1 8.523 1.334 23.802 0.00 0.00 +0.340 C
ATOM 4 C UNL 1 9.321 1.012 22.513 0.00 0.00 +0.214 C
ATOM 5 C UNL 1 8.745 -0.330 21.960 0.00 0.00 +0.180 C
ATOM 6 C UNL 1 8.735 -1.453 23.014 0.00 0.00 +0.177 C
ENDROOT
BRANCH 4 7
ATOM 7 O UNL 1 9.164 2.070 21.555 0.00 0.00 -0.383 OA
ATOM 8 H UNL 1 8.721 1.698 20.770 0.00 0.00 +0.210 HD
ENDBRANCH 4 7
BRANCH 6 9
ATOM 9 O UNL 1 8.084 -2.591 22.432 0.00 0.00 -0.386 OA
ATOM 10 H UNL 1 8.290 -2.567 21.473 0.00 0.00 +0.210 HD
ENDBRANCH 6 9
BRANCH 5 11
ATOM 11 O UNL 1 9.435 -0.781 20.788 0.00 0.00 -0.386 OA
ATOM 12 H UNL 1 8.819 -1.434 20.378 0.00 0.00 +0.210 HD
ENDBRANCH 5 11
BRANCH 3 13
ATOM 13 O UNL 1 8.825 2.589 24.455 0.00 0.00 -0.453 OA
BRANCH 13 14
ATOM 14 C UNL 1 7.915 3.620 24.149 0.00 0.00 +0.214 A
ATOM 15 C UNL 1 6.427 3.359 24.134 0.00 0.00 +0.238 A
ATOM 16 O UNL 1 5.883 2.506 24.822 0.00 0.00 -0.283 OA
ATOM 17 C UNL 1 5.570 4.234 23.356 0.00 0.00 +0.109 A
ATOM 18 C UNL 1 6.049 5.509 23.143 0.00 0.00 +0.147 A
ATOM 19 C UNL 1 5.217 6.469 22.564 0.00 0.00 +0.092 A
ATOM 20 C UNL 1 3.911 6.116 22.217 0.00 0.00 +0.124 A
ATOM 21 C UNL 1 3.430 4.827 22.414 0.00 0.00 +0.091 A
ATOM 22 O UNL 1 7.301 5.886 23.541 0.00 0.00 -0.451 OA
ATOM 23 C UNL 1 4.269 3.877 22.974 0.00 0.00 +0.135 A
ATOM 24 C UNL 1 8.247 4.928 23.957 0.00 0.00 +0.181 A
BRANCH 24 25
ATOM 25 C UNL 1 9.566 5.608 24.253 0.00 0.00 +0.025 A
ATOM 26 C UNL 1 9.603 6.577 25.296 0.00 0.00 +0.015 A
ATOM 27 C UNL 1 10.799 7.096 25.808 0.00 0.00 +0.050 A
ATOM 28 C UNL 1 11.991 6.679 25.261 0.00 0.00 +0.158 A
ATOM 29 C UNL 1 11.990 5.823 24.165 0.00 0.00 +0.159 A
ATOM 30 C UNL 1 10.798 5.279 23.663 0.00 0.00 +0.060 A
BRANCH 29 31
ATOM 31 O UNL 1 13.208 5.525 23.613 0.00 0.00 -0.503 OA
ATOM 32 H UNL 1 13.319 6.097 22.832 0.00 0.00 +0.292 HD
ENDBRANCH 29 31
BRANCH 28 33
ATOM 33 O UNL 1 13.163 7.106 25.813 0.00 0.00 -0.503 OA
ATOM 34 H UNL 1 13.469 6.354 26.358 0.00 0.00 +0.292 HD
ENDBRANCH 28 33
ENDBRANCH 24 25
BRANCH 23 35
ATOM 35 O UNL 1 3.818 2.596 23.131 0.00 0.00 -0.506 OA
ATOM 36 H UNL 1 2.957 2.598 23.579 0.00 0.00 +0.292 HD
ENDBRANCH 23 35
BRANCH 20 37
ATOM 37 O UNL 1 3.045 7.022 21.683 0.00 0.00 -0.507 OA
ATOM 38 H UNL 1 3.141 7.867 22.148 0.00 0.00 +0.292 HD
ENDBRANCH 20 37
ENDBRANCH 13 14
ENDBRANCH 3 13
BRANCH 1 39
ATOM 39 C UNL 1 7.904 -1.911 25.401 0.00 0.00 +0.197 C
BRANCH 39 40
ATOM 40 O UNL 1 6.628 -2.536 25.280 0.00 0.00 -0.346 OA
BRANCH 40 44
ATOM 41 C UNL 1 6.889 -5.731 28.274 0.00 0.00 +0.041 C
ATOM 42 C UNL 1 6.074 -5.672 26.987 0.00 0.00 +0.150 C
ATOM 43 O UNL 1 6.565 -4.692 26.083 0.00 0.00 -0.343 OA
ATOM 44 C UNL 1 6.297 -3.335 26.416 0.00 0.00 +0.282 C
ATOM 45 C UNL 1 4.807 -3.048 26.714 0.00 0.00 +0.201 C
ATOM 46 C UNL 1 4.197 -4.094 27.649 0.00 0.00 +0.179 C
ATOM 47 C UNL 1 4.556 -5.512 27.185 0.00 0.00 +0.181 C
BRANCH 46 48
ATOM 48 O UNL 1 4.550 -3.860 29.016 0.00 0.00 -0.386 OA
ATOM 49 H UNL 1 3.792 -4.061 29.594 0.00 0.00 +0.210 HD
ENDBRANCH 46 48
BRANCH 45 50
ATOM 50 O UNL 1 4.647 -1.735 27.282 0.00 0.00 -0.384 OA
ATOM 51 H UNL 1 3.911 -1.288 26.824 0.00 0.00 +0.210 HD
ENDBRANCH 45 50
BRANCH 47 52
ATOM 52 O UNL 1 3.817 -5.691 25.956 0.00 0.00 -0.340 OA
BRANCH 52 53
ATOM 53 C UNL 1 3.794 -7.001 25.387 0.00 0.00 +0.282 C
ATOM 54 O UNL 1 4.356 -6.964 24.068 0.00 0.00 -0.341 OA
ATOM 55 C UNL 1 3.604 -6.265 23.065 0.00 0.00 +0.178 C
ATOM 56 C UNL 1 2.117 -6.684 23.027 0.00 0.00 +0.177 C
ATOM 57 C UNL 1 1.488 -6.774 24.425 0.00 0.00 +0.179 C
ATOM 58 C UNL 1 2.381 -7.611 25.359 0.00 0.00 +0.201 C
BRANCH 58 59
ATOM 59 O UNL 1 2.430 -8.979 24.939 0.00 0.00 -0.384 OA
ATOM 60 H UNL 1 2.794 -8.979 24.025 0.00 0.00 +0.210 HD
ENDBRANCH 58 59
BRANCH 57 61
ATOM 61 O UNL 1 1.210 -5.477 24.959 0.00 0.00 -0.386 OA
ATOM 62 H UNL 1 0.914 -5.577 25.880 0.00 0.00 +0.210 HD
ENDBRANCH 57 61
BRANCH 56 63
ATOM 63 O UNL 1 2.046 -8.000 22.438 0.00 0.00 -0.386 OA
ATOM 64 H UNL 1 1.768 -7.881 21.511 0.00 0.00 +0.210 HD
ENDBRANCH 56 63
BRANCH 55 65
ATOM 65 C UNL 1 3.842 -4.746 23.130 0.00 0.00 +0.190 C
BRANCH 65 66
ATOM 66 O UNL 1 5.210 -4.469 23.403 0.00 0.00 -0.392 OA
ATOM 67 H UNL 1 5.695 -5.311 23.355 0.00 0.00 +0.210 HD
ENDBRANCH 65 66
ENDBRANCH 55 65
ENDBRANCH 52 53
ENDBRANCH 47 52
ENDBRANCH 40 44
ENDBRANCH 39 40
ENDBRANCH 1 39
TORSDOF 22
ENDMDL
MODEL 4
REMARK VINA RESULT: -7.2 1.561 3.896
REMARK Name =
REMARK 23 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_51
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_14 and C_15
REMARK 8 A between atoms: C_17 and O_50
REMARK 9 A between atoms: C_19 and O_49
REMARK 10 A between atoms: C_21 and O_48
REMARK 11 A between atoms: C_23 and O_26
REMARK 12 A between atoms: O_26 and C_27
REMARK 13 A between atoms: C_28 and C_40
REMARK 14 A between atoms: C_32 and O_39
REMARK 15 A between atoms: C_34 and O_38
REMARK 16 A between atoms: C_42 and O_47
REMARK 17 A between atoms: C_43 and O_46
REMARK 18 A between atoms: O_53 and C_54
REMARK 19 A between atoms: C_56 and O_69
REMARK 20 A between atoms: C_58 and O_68
REMARK 21 A between atoms: C_60 and O_67
REMARK 22 A between atoms: C_62 and C_65
REMARK 23 A between atoms: C_65 and O_66
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.546 0.395 26.878 0.00 0.00 +0.179 C
ATOM 2 O UNL 1 5.790 0.471 25.471 0.00 0.00 -0.331 OA
ATOM 3 C UNL 1 5.986 1.837 25.084 0.00 0.00 +0.340 C
ATOM 4 C UNL 1 4.600 2.527 25.153 0.00 0.00 +0.214 C
ATOM 5 C UNL 1 4.118 2.405 26.633 0.00 0.00 +0.180 C
ATOM 6 C UNL 1 4.146 0.955 27.151 0.00 0.00 +0.177 C
ENDROOT
BRANCH 4 7
ATOM 7 O UNL 1 4.712 3.905 24.762 0.00 0.00 -0.383 OA
ATOM 8 H UNL 1 4.897 4.427 25.564 0.00 0.00 +0.210 HD
ENDBRANCH 4 7
BRANCH 6 9
ATOM 9 O UNL 1 3.798 0.983 28.542 0.00 0.00 -0.386 OA
ATOM 10 H UNL 1 4.628 1.172 29.031 0.00 0.00 +0.210 HD
ENDBRANCH 6 9
BRANCH 5 11
ATOM 11 O UNL 1 2.811 2.958 26.831 0.00 0.00 -0.386 OA
ATOM 12 H UNL 1 2.745 3.675 26.157 0.00 0.00 +0.210 HD
ENDBRANCH 5 11
BRANCH 3 13
ATOM 13 O UNL 1 6.678 1.896 23.815 0.00 0.00 -0.453 OA
BRANCH 13 14
ATOM 14 C UNL 1 8.020 2.314 23.921 0.00 0.00 +0.214 A
ATOM 15 C UNL 1 8.361 3.765 24.171 0.00 0.00 +0.238 A
ATOM 16 O UNL 1 7.629 4.537 24.775 0.00 0.00 -0.283 OA
ATOM 17 C UNL 1 9.671 4.252 23.783 0.00 0.00 +0.109 A
ATOM 18 C UNL 1 10.673 3.307 23.731 0.00 0.00 +0.147 A
ATOM 19 C UNL 1 11.995 3.715 23.546 0.00 0.00 +0.092 A
ATOM 20 C UNL 1 12.275 5.077 23.422 0.00 0.00 +0.124 A
ATOM 21 C UNL 1 11.266 6.033 23.455 0.00 0.00 +0.091 A
ATOM 22 O UNL 1 10.421 1.978 23.922 0.00 0.00 -0.451 OA
ATOM 23 C UNL 1 9.954 5.617 23.623 0.00 0.00 +0.135 A
ATOM 24 C UNL 1 9.101 1.485 23.927 0.00 0.00 +0.181 A
BRANCH 24 25
ATOM 25 C UNL 1 9.120 -0.022 24.067 0.00 0.00 +0.025 A
ATOM 26 C UNL 1 9.661 -0.790 22.996 0.00 0.00 +0.015 A
ATOM 27 C UNL 1 9.940 -2.158 23.108 0.00 0.00 +0.050 A
ATOM 28 C UNL 1 9.650 -2.799 24.291 0.00 0.00 +0.158 A
ATOM 29 C UNL 1 9.015 -2.109 25.318 0.00 0.00 +0.159 A
ATOM 30 C UNL 1 8.756 -0.733 25.222 0.00 0.00 +0.060 A
BRANCH 29 31
ATOM 31 O UNL 1 8.672 -2.834 26.428 0.00 0.00 -0.503 OA
ATOM 32 H UNL 1 9.302 -3.573 26.498 0.00 0.00 +0.292 HD
ENDBRANCH 29 31
BRANCH 28 33
ATOM 33 O UNL 1 10.003 -4.108 24.443 0.00 0.00 -0.503 OA
ATOM 34 H UNL 1 9.973 -4.263 25.408 0.00 0.00 +0.292 HD
ENDBRANCH 28 33
ENDBRANCH 24 25
BRANCH 23 35
ATOM 35 O UNL 1 8.952 6.545 23.614 0.00 0.00 -0.506 OA
ATOM 36 H UNL 1 9.311 7.422 23.402 0.00 0.00 +0.292 HD
ENDBRANCH 23 35
BRANCH 20 37
ATOM 37 O UNL 1 13.550 5.534 23.275 0.00 0.00 -0.507 OA
ATOM 38 H UNL 1 13.580 6.475 23.507 0.00 0.00 +0.292 HD
ENDBRANCH 20 37
ENDBRANCH 13 14
ENDBRANCH 3 13
BRANCH 1 39
ATOM 39 C UNL 1 5.759 -1.033 27.359 0.00 0.00 +0.197 C
BRANCH 39 40
ATOM 40 O UNL 1 4.493 -1.531 27.787 0.00 0.00 -0.346 OA
BRANCH 40 44
ATOM 41 C UNL 1 6.007 -5.475 28.971 0.00 0.00 +0.041 C
ATOM 42 C UNL 1 5.920 -4.845 27.586 0.00 0.00 +0.150 C
ATOM 43 O UNL 1 5.784 -3.431 27.644 0.00 0.00 -0.343 OA
ATOM 44 C UNL 1 4.511 -2.936 28.042 0.00 0.00 +0.282 C
ATOM 45 C UNL 1 3.331 -3.526 27.236 0.00 0.00 +0.201 C
ATOM 46 C UNL 1 3.436 -5.045 27.094 0.00 0.00 +0.179 C
ATOM 47 C UNL 1 4.851 -5.453 26.660 0.00 0.00 +0.181 C
BRANCH 46 48
ATOM 48 O UNL 1 3.010 -5.725 28.279 0.00 0.00 -0.386 OA
ATOM 49 H UNL 1 2.428 -5.145 28.803 0.00 0.00 +0.210 HD
ENDBRANCH 46 48
BRANCH 45 50
ATOM 50 O UNL 1 2.075 -3.181 27.850 0.00 0.00 -0.384 OA
ATOM 51 H UNL 1 1.354 -3.469 27.259 0.00 0.00 +0.210 HD
ENDBRANCH 45 50
BRANCH 47 52
ATOM 52 O UNL 1 4.966 -4.981 25.299 0.00 0.00 -0.340 OA
BRANCH 52 53
ATOM 53 C UNL 1 5.928 -5.621 24.460 0.00 0.00 +0.282 C
ATOM 54 O UNL 1 6.885 -4.657 24.002 0.00 0.00 -0.341 OA
ATOM 55 C UNL 1 6.411 -3.658 23.087 0.00 0.00 +0.178 C
ATOM 56 C UNL 1 5.611 -4.256 21.907 0.00 0.00 +0.177 C
ATOM 57 C UNL 1 4.601 -5.323 22.351 0.00 0.00 +0.179 C
ATOM 58 C UNL 1 5.282 -6.354 23.269 0.00 0.00 +0.201 C
BRANCH 58 59
ATOM 59 O UNL 1 6.262 -7.115 22.555 0.00 0.00 -0.384 OA
ATOM 60 H UNL 1 6.677 -6.502 21.909 0.00 0.00 +0.210 HD
ENDBRANCH 58 59
BRANCH 57 61
ATOM 61 O UNL 1 3.449 -4.733 22.959 0.00 0.00 -0.386 OA
ATOM 62 H UNL 1 3.742 -4.160 23.689 0.00 0.00 +0.210 HD
ENDBRANCH 57 61
BRANCH 56 63
ATOM 63 O UNL 1 6.552 -4.898 21.020 0.00 0.00 -0.386 OA
ATOM 64 H UNL 1 6.222 -4.764 20.112 0.00 0.00 +0.210 HD
ENDBRANCH 56 63
BRANCH 55 65
ATOM 65 C UNL 1 5.707 -2.503 23.819 0.00 0.00 +0.190 C
BRANCH 65 66
ATOM 66 O UNL 1 6.023 -1.259 23.204 0.00 0.00 -0.392 OA
ATOM 67 H UNL 1 5.329 -0.625 23.452 0.00 0.00 +0.210 HD
ENDBRANCH 65 66
ENDBRANCH 55 65
ENDBRANCH 52 53
ENDBRANCH 47 52
ENDBRANCH 40 44
ENDBRANCH 39 40
ENDBRANCH 1 39
TORSDOF 22
ENDMDL
MODEL 5
REMARK VINA RESULT: -7.1 2.142 8.580
REMARK Name =
REMARK 23 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_51
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_14 and C_15
REMARK 8 A between atoms: C_17 and O_50
REMARK 9 A between atoms: C_19 and O_49
REMARK 10 A between atoms: C_21 and O_48
REMARK 11 A between atoms: C_23 and O_26
REMARK 12 A between atoms: O_26 and C_27
REMARK 13 A between atoms: C_28 and C_40
REMARK 14 A between atoms: C_32 and O_39
REMARK 15 A between atoms: C_34 and O_38
REMARK 16 A between atoms: C_42 and O_47
REMARK 17 A between atoms: C_43 and O_46
REMARK 18 A between atoms: O_53 and C_54
REMARK 19 A between atoms: C_56 and O_69
REMARK 20 A between atoms: C_58 and O_68
REMARK 21 A between atoms: C_60 and O_67
REMARK 22 A between atoms: C_62 and C_65
REMARK 23 A between atoms: C_65 and O_66
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 4.202 -0.730 27.259 0.00 0.00 +0.179 C
ATOM 2 O UNL 1 5.168 -1.778 27.377 0.00 0.00 -0.331 OA
ATOM 3 C UNL 1 4.504 -3.035 27.552 0.00 0.00 +0.340 C
ATOM 4 C UNL 1 3.926 -3.042 28.990 0.00 0.00 +0.214 C
ATOM 5 C UNL 1 2.930 -1.842 29.072 0.00 0.00 +0.180 C
ATOM 6 C UNL 1 3.567 -0.509 28.635 0.00 0.00 +0.177 C
ENDROOT
BRANCH 4 7
ATOM 7 O UNL 1 3.253 -4.284 29.249 0.00 0.00 -0.383 OA
ATOM 8 H UNL 1 2.458 -4.087 29.778 0.00 0.00 +0.210 HD
ENDBRANCH 4 7
BRANCH 6 9
ATOM 9 O UNL 1 2.536 0.488 28.641 0.00 0.00 -0.386 OA
ATOM 10 H UNL 1 2.300 0.648 27.701 0.00 0.00 +0.210 HD
ENDBRANCH 6 9
BRANCH 5 11
ATOM 11 O UNL 1 2.358 -1.693 30.377 0.00 0.00 -0.386 OA
ATOM 12 H UNL 1 2.011 -2.590 30.595 0.00 0.00 +0.210 HD
ENDBRANCH 5 11
BRANCH 3 13
ATOM 13 O UNL 1 5.399 -4.119 27.208 0.00 0.00 -0.453 OA
BRANCH 13 14
ATOM 14 C UNL 1 6.059 -3.939 25.976 0.00 0.00 +0.214 A
ATOM 15 C UNL 1 7.438 -3.324 25.919 0.00 0.00 +0.238 A
ATOM 16 O UNL 1 8.253 -3.409 26.827 0.00 0.00 -0.283 OA
ATOM 17 C UNL 1 7.875 -2.696 24.686 0.00 0.00 +0.109 A
ATOM 18 C UNL 1 7.277 -3.158 23.534 0.00 0.00 +0.147 A
ATOM 19 C UNL 1 7.764 -2.743 22.293 0.00 0.00 +0.092 A
ATOM 20 C UNL 1 8.853 -1.869 22.247 0.00 0.00 +0.124 A
ATOM 21 C UNL 1 9.447 -1.387 23.408 0.00 0.00 +0.091 A
ATOM 22 O UNL 1 6.258 -4.067 23.563 0.00 0.00 -0.451 OA
ATOM 23 C UNL 1 8.945 -1.792 24.635 0.00 0.00 +0.135 A
ATOM 24 C UNL 1 5.603 -4.381 24.771 0.00 0.00 +0.181 A
BRANCH 24 25
ATOM 25 C UNL 1 4.464 -5.340 24.499 0.00 0.00 +0.025 A
ATOM 26 C UNL 1 3.553 -5.023 23.452 0.00 0.00 +0.015 A
ATOM 27 C UNL 1 2.611 -5.937 22.963 0.00 0.00 +0.050 A
ATOM 28 C UNL 1 2.536 -7.184 23.538 0.00 0.00 +0.158 A
ATOM 29 C UNL 1 3.329 -7.491 24.638 0.00 0.00 +0.159 A
ATOM 30 C UNL 1 4.293 -6.590 25.117 0.00 0.00 +0.060 A
BRANCH 29 31
ATOM 31 O UNL 1 3.134 -8.716 25.218 0.00 0.00 -0.503 OA
ATOM 32 H UNL 1 2.564 -9.232 24.621 0.00 0.00 +0.292 HD
ENDBRANCH 29 31
BRANCH 28 33
ATOM 33 O UNL 1 1.687 -8.112 23.010 0.00 0.00 -0.503 OA
ATOM 34 H UNL 1 2.222 -8.587 22.342 0.00 0.00 +0.292 HD
ENDBRANCH 28 33
ENDBRANCH 24 25
BRANCH 23 35
ATOM 35 O UNL 1 9.496 -1.289 25.781 0.00 0.00 -0.506 OA
ATOM 36 H UNL 1 9.898 -2.005 26.299 0.00 0.00 +0.292 HD
ENDBRANCH 23 35
BRANCH 20 37
ATOM 37 O UNL 1 9.391 -1.460 21.064 0.00 0.00 -0.507 OA
ATOM 38 H UNL 1 10.204 -1.961 20.895 0.00 0.00 +0.292 HD
ENDBRANCH 20 37
ENDBRANCH 13 14
ENDBRANCH 3 13
BRANCH 1 39
ATOM 39 C UNL 1 4.856 0.507 26.660 0.00 0.00 +0.197 C
BRANCH 39 40
ATOM 40 O UNL 1 5.415 1.256 27.736 0.00 0.00 -0.346 OA
BRANCH 40 44
ATOM 41 C UNL 1 4.149 5.221 26.350 0.00 0.00 +0.041 C
ATOM 42 C UNL 1 4.996 4.170 25.641 0.00 0.00 +0.150 C
ATOM 43 O UNL 1 4.836 2.877 26.208 0.00 0.00 -0.343 OA
ATOM 44 C UNL 1 5.464 2.657 27.466 0.00 0.00 +0.282 C
ATOM 45 C UNL 1 6.962 3.040 27.491 0.00 0.00 +0.201 C
ATOM 46 C UNL 1 7.215 4.407 26.854 0.00 0.00 +0.179 C
ATOM 47 C UNL 1 6.489 4.520 25.507 0.00 0.00 +0.181 C
BRANCH 46 48
ATOM 48 O UNL 1 6.891 5.481 27.743 0.00 0.00 -0.386 OA
ATOM 49 H UNL 1 6.646 6.273 27.231 0.00 0.00 +0.210 HD
ENDBRANCH 46 48
BRANCH 45 50
ATOM 50 O UNL 1 7.464 3.033 28.841 0.00 0.00 -0.384 OA
ATOM 51 H UNL 1 8.430 2.902 28.810 0.00 0.00 +0.210 HD
ENDBRANCH 45 50
BRANCH 47 52
ATOM 52 O UNL 1 7.193 3.609 24.634 0.00 0.00 -0.340 OA
BRANCH 52 53
ATOM 53 C UNL 1 8.057 4.177 23.649 0.00 0.00 +0.282 C
ATOM 54 O UNL 1 7.742 3.632 22.360 0.00 0.00 -0.341 OA
ATOM 55 C UNL 1 8.040 2.243 22.154 0.00 0.00 +0.178 C
ATOM 56 C UNL 1 9.476 1.867 22.584 0.00 0.00 +0.177 C
ATOM 57 C UNL 1 9.867 2.464 23.943 0.00 0.00 +0.179 C
ATOM 58 C UNL 1 9.547 3.969 23.977 0.00 0.00 +0.201 C
BRANCH 58 59
ATOM 59 O UNL 1 10.371 4.694 23.058 0.00 0.00 -0.384 OA
ATOM 60 H UNL 1 10.140 5.644 23.162 0.00 0.00 +0.210 HD
ENDBRANCH 58 59
BRANCH 57 61
ATOM 61 O UNL 1 9.254 1.755 25.023 0.00 0.00 -0.386 OA
ATOM 62 H UNL 1 8.500 2.275 25.348 0.00 0.00 +0.210 HD
ENDBRANCH 57 61
BRANCH 56 63
ATOM 63 O UNL 1 10.385 2.406 21.600 0.00 0.00 -0.386 OA
ATOM 64 H UNL 1 11.265 2.034 21.793 0.00 0.00 +0.210 HD
ENDBRANCH 56 63
BRANCH 55 65
ATOM 65 C UNL 1 6.939 1.334 22.726 0.00 0.00 +0.190 C
BRANCH 65 66
ATOM 66 O UNL 1 5.670 1.970 22.630 0.00 0.00 -0.392 OA
ATOM 67 H UNL 1 5.627 2.645 23.329 0.00 0.00 +0.210 HD
ENDBRANCH 65 66
ENDBRANCH 55 65
ENDBRANCH 52 53
ENDBRANCH 47 52
ENDBRANCH 40 44
ENDBRANCH 39 40
ENDBRANCH 1 39
TORSDOF 22
ENDMDL
MODEL 6
REMARK VINA RESULT: -7.0 1.851 6.168
REMARK Name =
REMARK 23 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_51
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_14 and C_15
REMARK 8 A between atoms: C_17 and O_50
REMARK 9 A between atoms: C_19 and O_49
REMARK 10 A between atoms: C_21 and O_48
REMARK 11 A between atoms: C_23 and O_26
REMARK 12 A between atoms: O_26 and C_27
REMARK 13 A between atoms: C_28 and C_40
REMARK 14 A between atoms: C_32 and O_39
REMARK 15 A between atoms: C_34 and O_38
REMARK 16 A between atoms: C_42 and O_47
REMARK 17 A between atoms: C_43 and O_46
REMARK 18 A between atoms: O_53 and C_54
REMARK 19 A between atoms: C_56 and O_69
REMARK 20 A between atoms: C_58 and O_68
REMARK 21 A between atoms: C_60 and O_67
REMARK 22 A between atoms: C_62 and C_65
REMARK 23 A between atoms: C_65 and O_66
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.669 -1.876 25.084 0.00 0.00 +0.179 C
ATOM 2 O UNL 1 9.309 -0.691 25.567 0.00 0.00 -0.331 OA
ATOM 3 C UNL 1 9.219 0.346 24.583 0.00 0.00 +0.340 C
ATOM 4 C UNL 1 10.192 -0.035 23.438 0.00 0.00 +0.214 C
ATOM 5 C UNL 1 9.703 -1.409 22.881 0.00 0.00 +0.180 C
ATOM 6 C UNL 1 9.547 -2.476 23.981 0.00 0.00 +0.177 C
ENDROOT
BRANCH 4 7
ATOM 7 O UNL 1 10.170 0.971 22.413 0.00 0.00 -0.383 OA
ATOM 8 H UNL 1 9.509 0.704 21.749 0.00 0.00 +0.210 HD
ENDBRANCH 4 7
BRANCH 6 9
ATOM 9 O UNL 1 8.987 -3.648 23.373 0.00 0.00 -0.386 OA
ATOM 10 H UNL 1 8.471 -3.338 22.597 0.00 0.00 +0.210 HD
ENDBRANCH 6 9
BRANCH 5 11
ATOM 11 O UNL 1 10.553 -1.913 21.844 0.00 0.00 -0.386 OA
ATOM 12 H UNL 1 10.034 -1.778 21.016 0.00 0.00 +0.210 HD
ENDBRANCH 5 11
BRANCH 3 13
ATOM 13 O UNL 1 9.423 1.636 25.205 0.00 0.00 -0.453 OA
BRANCH 13 14
ATOM 14 C UNL 1 8.277 2.456 25.199 0.00 0.00 +0.214 A
ATOM 15 C UNL 1 6.975 1.969 25.791 0.00 0.00 +0.238 A
ATOM 16 O UNL 1 6.909 1.157 26.704 0.00 0.00 -0.283 OA
ATOM 17 C UNL 1 5.733 2.572 25.344 0.00 0.00 +0.109 A
ATOM 18 C UNL 1 5.832 3.857 24.857 0.00 0.00 +0.147 A
ATOM 19 C UNL 1 4.669 4.577 24.576 0.00 0.00 +0.092 A
ATOM 20 C UNL 1 3.427 3.979 24.801 0.00 0.00 +0.124 A
ATOM 21 C UNL 1 3.324 2.676 25.275 0.00 0.00 +0.091 A
ATOM 22 O UNL 1 7.038 4.479 24.700 0.00 0.00 -0.451 OA
ATOM 23 C UNL 1 4.484 1.963 25.535 0.00 0.00 +0.135 A
ATOM 24 C UNL 1 8.243 3.754 24.786 0.00 0.00 +0.181 A
BRANCH 24 25
ATOM 25 C UNL 1 9.411 4.667 24.485 0.00 0.00 +0.025 A
ATOM 26 C UNL 1 9.481 5.916 25.164 0.00 0.00 +0.015 A
ATOM 27 C UNL 1 10.620 6.731 25.140 0.00 0.00 +0.050 A
ATOM 28 C UNL 1 11.709 6.326 24.403 0.00 0.00 +0.158 A
ATOM 29 C UNL 1 11.637 5.171 23.633 0.00 0.00 +0.159 A
ATOM 30 C UNL 1 10.509 4.336 23.672 0.00 0.00 +0.060 A
BRANCH 29 31
ATOM 31 O UNL 1 12.723 4.880 22.851 0.00 0.00 -0.503 OA
ATOM 32 H UNL 1 13.442 4.601 23.446 0.00 0.00 +0.292 HD
ENDBRANCH 29 31
BRANCH 28 33
ATOM 33 O UNL 1 12.856 7.064 24.447 0.00 0.00 -0.503 OA
ATOM 34 H UNL 1 12.601 7.941 24.095 0.00 0.00 +0.292 HD
ENDBRANCH 28 33
ENDBRANCH 24 25
BRANCH 23 35
ATOM 35 O UNL 1 4.392 0.668 25.960 0.00 0.00 -0.506 OA
ATOM 36 H UNL 1 5.183 0.425 26.467 0.00 0.00 +0.292 HD
ENDBRANCH 23 35
BRANCH 20 37
ATOM 37 O UNL 1 2.261 4.648 24.579 0.00 0.00 -0.507 OA
ATOM 38 H UNL 1 2.243 5.446 25.128 0.00 0.00 +0.292 HD
ENDBRANCH 20 37
ENDBRANCH 13 14
ENDBRANCH 3 13
BRANCH 1 39
ATOM 39 C UNL 1 8.386 -2.817 26.246 0.00 0.00 +0.197 C
BRANCH 39 40
ATOM 40 O UNL 1 7.321 -3.676 25.848 0.00 0.00 -0.346 OA
BRANCH 40 44
ATOM 41 C UNL 1 6.125 -6.338 29.123 0.00 0.00 +0.041 C
ATOM 42 C UNL 1 5.609 -6.271 27.690 0.00 0.00 +0.150 C
ATOM 43 O UNL 1 6.512 -5.597 26.824 0.00 0.00 -0.343 OA
ATOM 44 C UNL 1 6.577 -4.182 26.957 0.00 0.00 +0.282 C
ATOM 45 C UNL 1 5.198 -3.485 26.894 0.00 0.00 +0.201 C
ATOM 46 C UNL 1 4.160 -4.187 27.772 0.00 0.00 +0.179 C
ATOM 47 C UNL 1 4.187 -5.703 27.536 0.00 0.00 +0.181 C
BRANCH 46 48
ATOM 48 O UNL 1 4.308 -3.844 29.153 0.00 0.00 -0.386 OA
ATOM 49 H UNL 1 3.675 -3.143 29.391 0.00 0.00 +0.210 HD
ENDBRANCH 46 48
BRANCH 45 50
ATOM 50 O UNL 1 5.311 -2.104 27.284 0.00 0.00 -0.384 OA
ATOM 51 H UNL 1 4.413 -1.730 27.356 0.00 0.00 +0.210 HD
ENDBRANCH 45 50
BRANCH 47 52
ATOM 52 O UNL 1 3.665 -5.874 26.200 0.00 0.00 -0.340 OA
BRANCH 52 53
ATOM 53 C UNL 1 3.690 -7.191 25.648 0.00 0.00 +0.282 C
ATOM 54 O UNL 1 4.281 -7.155 24.341 0.00 0.00 -0.341 OA
ATOM 55 C UNL 1 3.535 -6.488 23.312 0.00 0.00 +0.178 C
ATOM 56 C UNL 1 2.061 -6.947 23.246 0.00 0.00 +0.177 C
ATOM 57 C UNL 1 1.402 -7.037 24.630 0.00 0.00 +0.179 C
ATOM 58 C UNL 1 2.294 -7.838 25.595 0.00 0.00 +0.201 C
BRANCH 58 59
ATOM 59 O UNL 1 2.389 -9.209 25.194 0.00 0.00 -0.384 OA
ATOM 60 H UNL 1 3.346 -9.404 25.086 0.00 0.00 +0.210 HD
ENDBRANCH 58 59
BRANCH 57 61
ATOM 61 O UNL 1 1.078 -5.741 25.140 0.00 0.00 -0.386 OA
ATOM 62 H UNL 1 0.471 -5.846 25.893 0.00 0.00 +0.210 HD
ENDBRANCH 57 61
BRANCH 56 63
ATOM 63 O UNL 1 2.038 -8.272 22.672 0.00 0.00 -0.386 OA
ATOM 64 H UNL 1 2.396 -8.879 23.346 0.00 0.00 +0.210 HD
ENDBRANCH 56 63
BRANCH 55 65
ATOM 65 C UNL 1 3.732 -4.964 23.363 0.00 0.00 +0.190 C
BRANCH 65 66
ATOM 66 O UNL 1 5.063 -4.648 23.753 0.00 0.00 -0.392 OA
ATOM 67 H UNL 1 5.076 -4.579 24.723 0.00 0.00 +0.210 HD
ENDBRANCH 65 66
ENDBRANCH 55 65
ENDBRANCH 52 53
ENDBRANCH 47 52
ENDBRANCH 40 44
ENDBRANCH 39 40
ENDBRANCH 1 39
TORSDOF 22
ENDMDL
MODEL 7
REMARK VINA RESULT: -7.0 2.227 6.018
REMARK Name =
REMARK 23 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_51
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_14 and C_15
REMARK 8 A between atoms: C_17 and O_50
REMARK 9 A between atoms: C_19 and O_49
REMARK 10 A between atoms: C_21 and O_48
REMARK 11 A between atoms: C_23 and O_26
REMARK 12 A between atoms: O_26 and C_27
REMARK 13 A between atoms: C_28 and C_40
REMARK 14 A between atoms: C_32 and O_39
REMARK 15 A between atoms: C_34 and O_38
REMARK 16 A between atoms: C_42 and O_47
REMARK 17 A between atoms: C_43 and O_46
REMARK 18 A between atoms: O_53 and C_54
REMARK 19 A between atoms: C_56 and O_69
REMARK 20 A between atoms: C_58 and O_68
REMARK 21 A between atoms: C_60 and O_67
REMARK 22 A between atoms: C_62 and C_65
REMARK 23 A between atoms: C_65 and O_66
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.757 -0.797 24.232 0.00 0.00 +0.179 C
ATOM 2 O UNL 1 8.489 0.306 24.773 0.00 0.00 -0.331 OA
ATOM 3 C UNL 1 8.569 1.359 23.805 0.00 0.00 +0.340 C
ATOM 4 C UNL 1 9.563 0.891 22.712 0.00 0.00 +0.214 C
ATOM 5 C UNL 1 8.965 -0.416 22.102 0.00 0.00 +0.180 C
ATOM 6 C UNL 1 8.630 -1.474 23.171 0.00 0.00 +0.177 C
ENDROOT
BRANCH 4 7
ATOM 7 O UNL 1 9.709 1.906 21.706 0.00 0.00 -0.383 OA
ATOM 8 H UNL 1 10.522 2.406 21.905 0.00 0.00 +0.210 HD
ENDBRANCH 4 7
BRANCH 6 9
ATOM 9 O UNL 1 7.987 -2.572 22.510 0.00 0.00 -0.386 OA
ATOM 10 H UNL 1 8.320 -3.389 22.941 0.00 0.00 +0.210 HD
ENDBRANCH 6 9
BRANCH 5 11
ATOM 11 O UNL 1 9.817 -0.996 21.106 0.00 0.00 -0.386 OA
ATOM 12 H UNL 1 10.053 -0.240 20.518 0.00 0.00 +0.210 HD
ENDBRANCH 5 11
BRANCH 3 13
ATOM 13 O UNL 1 8.871 2.613 24.462 0.00 0.00 -0.453 OA
BRANCH 13 14
ATOM 14 C UNL 1 7.960 3.645 24.160 0.00 0.00 +0.214 A
ATOM 15 C UNL 1 6.473 3.378 24.128 0.00 0.00 +0.238 A
ATOM 16 O UNL 1 5.926 2.515 24.800 0.00 0.00 -0.283 OA
ATOM 17 C UNL 1 5.620 4.260 23.352 0.00 0.00 +0.109 A
ATOM 18 C UNL 1 6.097 5.538 23.159 0.00 0.00 +0.147 A
ATOM 19 C UNL 1 5.266 6.502 22.585 0.00 0.00 +0.092 A
ATOM 20 C UNL 1 3.965 6.150 22.222 0.00 0.00 +0.124 A
ATOM 21 C UNL 1 3.486 4.857 22.398 0.00 0.00 +0.091 A
ATOM 22 O UNL 1 7.343 5.915 23.574 0.00 0.00 -0.451 OA
ATOM 23 C UNL 1 4.324 3.902 22.954 0.00 0.00 +0.135 A
ATOM 24 C UNL 1 8.289 4.955 23.987 0.00 0.00 +0.181 A
BRANCH 24 25
ATOM 25 C UNL 1 9.602 5.637 24.304 0.00 0.00 +0.025 A
ATOM 26 C UNL 1 9.635 6.565 25.383 0.00 0.00 +0.015 A
ATOM 27 C UNL 1 10.828 7.075 25.910 0.00 0.00 +0.050 A
ATOM 28 C UNL 1 12.021 6.691 25.342 0.00 0.00 +0.158 A
ATOM 29 C UNL 1 12.024 5.878 24.215 0.00 0.00 +0.159 A
ATOM 30 C UNL 1 10.835 5.342 23.697 0.00 0.00 +0.060 A
BRANCH 29 31
ATOM 31 O UNL 1 13.242 5.614 23.647 0.00 0.00 -0.503 OA
ATOM 32 H UNL 1 13.260 4.665 23.427 0.00 0.00 +0.292 HD
ENDBRANCH 29 31
BRANCH 28 33
ATOM 33 O UNL 1 13.192 7.108 25.905 0.00 0.00 -0.503 OA
ATOM 34 H UNL 1 13.623 7.647 25.212 0.00 0.00 +0.292 HD
ENDBRANCH 28 33
ENDBRANCH 24 25
BRANCH 23 35
ATOM 35 O UNL 1 3.876 2.618 23.091 0.00 0.00 -0.506 OA
ATOM 36 H UNL 1 3.638 2.253 22.224 0.00 0.00 +0.292 HD
ENDBRANCH 23 35
BRANCH 20 37
ATOM 37 O UNL 1 3.100 7.059 21.691 0.00 0.00 -0.507 OA
ATOM 38 H UNL 1 2.834 7.686 22.381 0.00 0.00 +0.292 HD
ENDBRANCH 20 37
ENDBRANCH 13 14
ENDBRANCH 3 13
BRANCH 1 39
ATOM 39 C UNL 1 7.307 -1.716 25.358 0.00 0.00 +0.197 C
BRANCH 39 40
ATOM 40 O UNL 1 7.053 -0.900 26.498 0.00 0.00 -0.346 OA
BRANCH 40 44
ATOM 41 C UNL 1 4.145 -2.451 29.394 0.00 0.00 +0.041 C
ATOM 42 C UNL 1 4.630 -3.062 28.084 0.00 0.00 +0.150 C
ATOM 43 O UNL 1 5.859 -2.497 27.648 0.00 0.00 -0.343 OA
ATOM 44 C UNL 1 5.793 -1.182 27.109 0.00 0.00 +0.282 C
ATOM 45 C UNL 1 4.736 -1.016 25.994 0.00 0.00 +0.201 C
ATOM 46 C UNL 1 3.395 -1.643 26.377 0.00 0.00 +0.179 C
ATOM 47 C UNL 1 3.598 -3.056 26.941 0.00 0.00 +0.181 C
BRANCH 46 48
ATOM 48 O UNL 1 2.644 -0.804 27.259 0.00 0.00 -0.386 OA
ATOM 49 H UNL 1 1.918 -1.312 27.664 0.00 0.00 +0.210 HD
ENDBRANCH 46 48
BRANCH 45 50
ATOM 50 O UNL 1 4.549 0.376 25.676 0.00 0.00 -0.384 OA
ATOM 51 H UNL 1 5.426 0.789 25.571 0.00 0.00 +0.210 HD
ENDBRANCH 45 50
BRANCH 47 52
ATOM 52 O UNL 1 4.025 -3.844 25.808 0.00 0.00 -0.340 OA
BRANCH 52 53
ATOM 53 C UNL 1 3.030 -4.615 25.131 0.00 0.00 +0.282 C
ATOM 54 O UNL 1 2.801 -5.838 25.844 0.00 0.00 -0.341 OA
ATOM 55 C UNL 1 3.871 -6.795 25.848 0.00 0.00 +0.178 C
ATOM 56 C UNL 1 4.436 -7.069 24.436 0.00 0.00 +0.177 C
ATOM 57 C UNL 1 4.660 -5.785 23.624 0.00 0.00 +0.179 C
ATOM 58 C UNL 1 3.400 -4.902 23.664 0.00 0.00 +0.201 C
BRANCH 58 59
ATOM 59 O UNL 1 2.307 -5.528 22.983 0.00 0.00 -0.384 OA
ATOM 60 H UNL 1 1.967 -6.228 23.583 0.00 0.00 +0.210 HD
ENDBRANCH 58 59
BRANCH 57 61
ATOM 61 O UNL 1 5.827 -5.085 24.062 0.00 0.00 -0.386 OA
ATOM 62 H UNL 1 5.565 -4.436 24.737 0.00 0.00 +0.210 HD
ENDBRANCH 57 61
BRANCH 56 63
ATOM 63 O UNL 1 3.467 -7.866 23.722 0.00 0.00 -0.386 OA
ATOM 64 H UNL 1 2.585 -7.553 23.996 0.00 0.00 +0.210 HD