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docked_12308704.pdbqt
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docked_12308704.pdbqt
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MODEL 1
REMARK VINA RESULT: -7.4 0.000 0.000
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_31
REMARK 2 A between atoms: C_4 and O_30
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_29
REMARK 9 A between atoms: C_23 and O_28
REMARK 10 A between atoms: C_24 and C_26
REMARK 11 A between atoms: C_26 and O_27
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.252 -3.928 25.671 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 7.892 -2.736 26.043 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 8.612 -2.024 25.130 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 8.684 -2.378 23.799 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 9.417 -1.601 22.887 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 10.094 -0.469 23.313 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 10.021 -0.111 24.657 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 7.949 -3.557 23.364 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 7.894 -3.772 22.156 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 9.294 -0.882 25.568 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.311 -4.434 24.406 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 5.355 -3.771 27.390 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 6.432 -4.475 26.818 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 6.812 -5.673 27.472 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 6.200 -6.065 28.663 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 5.223 -5.281 29.257 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 4.765 -4.152 28.607 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 6.604 -7.203 29.295 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 7.478 -6.989 29.679 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 4.746 -5.646 30.484 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 5.511 -5.760 31.076 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 9.524 -1.909 21.553 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 8.613 -1.984 21.188 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 10.658 1.002 25.123 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 10.465 1.749 24.525 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 6.749 -5.661 24.041 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 5.325 -5.775 24.103 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 4.875 -7.119 24.367 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 3.511 -7.216 23.871 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 3.197 -5.874 23.179 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 4.606 -5.412 22.799 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 2.587 -4.955 24.097 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 3.055 -4.104 24.049 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 5.085 -6.137 21.662 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 5.916 -5.714 21.370 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 2.568 -7.628 25.001 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 2.564 -9.039 25.195 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 1.685 -9.263 25.550 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 29 36
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 11
ENDMDL
MODEL 2
REMARK VINA RESULT: -7.2 2.299 4.915
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_31
REMARK 2 A between atoms: C_4 and O_30
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_29
REMARK 9 A between atoms: C_23 and O_28
REMARK 10 A between atoms: C_24 and C_26
REMARK 11 A between atoms: C_26 and O_27
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.006 -1.982 23.394 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 6.537 -0.787 22.829 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.287 0.351 22.894 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 8.557 0.375 23.430 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 9.304 1.563 23.454 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 8.772 2.739 22.948 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 7.489 2.714 22.406 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 9.109 -0.874 23.937 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 10.292 -0.872 24.268 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 6.741 1.534 22.382 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 8.210 -2.076 24.027 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 4.841 -3.297 23.791 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 6.055 -3.121 23.102 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 6.422 -4.159 22.210 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 5.655 -5.319 22.105 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 4.527 -5.504 22.891 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 4.089 -4.482 23.708 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 6.043 -6.321 21.266 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 6.966 -6.525 21.518 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 3.884 -6.709 22.841 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 4.352 -7.318 23.437 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 10.571 1.644 23.978 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 11.093 0.890 23.621 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 6.926 3.842 21.883 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 6.233 4.159 22.492 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 8.655 -3.237 24.667 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 7.697 -3.972 25.432 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 7.071 -3.183 26.465 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 6.582 -4.111 27.472 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 7.054 -5.516 27.043 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 8.283 -5.160 26.203 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 6.058 -6.169 26.243 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 5.821 -7.015 26.662 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 9.385 -4.807 27.046 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 9.506 -3.839 26.984 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 5.075 -3.936 27.661 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 4.530 -4.948 28.502 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 3.584 -4.737 28.604 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 29 36
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 11
ENDMDL
MODEL 3
REMARK VINA RESULT: -7.2 1.297 1.755
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_31
REMARK 2 A between atoms: C_4 and O_30
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_29
REMARK 9 A between atoms: C_23 and O_28
REMARK 10 A between atoms: C_24 and C_26
REMARK 11 A between atoms: C_26 and O_27
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.940 -3.070 25.081 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 8.482 -1.819 25.412 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 8.999 -1.010 24.443 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 8.946 -1.329 23.103 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 9.469 -0.455 22.136 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 10.060 0.740 22.514 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 10.112 1.062 23.868 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 8.302 -2.578 22.721 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 8.124 -2.775 21.521 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 9.595 0.195 24.834 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.901 -3.543 23.802 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 7.854 -4.911 26.865 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 7.335 -3.731 26.300 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 6.113 -3.263 26.844 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 5.437 -3.995 27.820 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 5.923 -5.214 28.265 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 7.152 -5.662 27.823 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 4.245 -3.546 28.307 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 4.138 -3.986 29.175 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 5.160 -5.949 29.128 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 5.069 -5.438 29.951 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 9.446 -0.723 20.789 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 8.548 -1.061 20.566 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 10.671 2.233 24.291 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 10.739 2.842 23.531 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 7.441 -4.820 23.467 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 6.039 -5.068 23.597 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 5.733 -6.102 24.555 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 4.423 -6.629 24.207 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 3.998 -5.928 22.901 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 5.365 -5.563 22.314 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 3.230 -4.748 23.179 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 3.187 -4.620 24.143 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 5.994 -6.718 21.748 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 5.331 -7.173 21.193 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 3.467 -6.485 25.390 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 3.893 -7.257 26.508 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 3.220 -7.131 27.200 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 29 36
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 11
ENDMDL
MODEL 4
REMARK VINA RESULT: -7.1 3.437 8.087
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_31
REMARK 2 A between atoms: C_4 and O_30
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_29
REMARK 9 A between atoms: C_23 and O_28
REMARK 10 A between atoms: C_24 and C_26
REMARK 11 A between atoms: C_26 and O_27
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.604 -1.556 23.987 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 7.826 -2.739 23.265 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 6.892 -3.732 23.261 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 5.667 -3.604 23.882 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 4.724 -4.644 23.832 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 5.014 -5.824 23.167 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 6.251 -5.954 22.539 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 5.370 -2.349 24.557 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 4.224 -2.189 24.970 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.193 -4.922 22.588 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 6.470 -1.335 24.711 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 9.769 -0.365 24.671 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 8.724 -0.567 23.751 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 8.688 0.316 22.644 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.592 1.373 22.540 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 10.533 1.609 23.531 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 10.656 0.722 24.581 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 9.520 2.233 21.485 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 8.681 2.014 21.030 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 11.310 2.730 23.444 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 11.791 2.690 22.599 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 3.491 -4.570 24.434 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 2.863 -5.103 23.895 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 6.579 -7.091 21.860 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 7.547 -7.119 21.743 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 6.271 -0.198 25.501 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 5.728 0.959 24.861 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 6.683 2.031 24.725 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 5.922 3.264 24.596 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 4.438 2.888 24.780 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 4.568 1.613 25.618 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 3.820 2.608 23.515 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 3.019 3.153 23.429 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 4.882 1.934 26.978 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 5.398 1.190 27.346 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 6.281 3.970 23.289 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 6.505 3.040 22.234 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 7.144 2.389 22.575 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 29 36
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 11
ENDMDL
MODEL 5
REMARK VINA RESULT: -6.9 2.370 7.207
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_31
REMARK 2 A between atoms: C_4 and O_30
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_29
REMARK 9 A between atoms: C_23 and O_28
REMARK 10 A between atoms: C_24 and C_26
REMARK 11 A between atoms: C_26 and O_27
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.029 -2.056 24.718 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 5.411 -3.069 25.467 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 5.245 -4.316 24.940 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 5.738 -4.672 23.702 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.566 -5.976 23.209 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 4.887 -6.926 23.953 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 4.389 -6.566 25.204 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 6.469 -3.668 22.942 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 7.034 -4.040 21.916 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 4.556 -5.270 25.699 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 6.488 -2.252 23.449 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 5.624 0.432 25.188 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 6.195 -0.803 25.548 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 7.069 -0.785 26.663 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 7.399 0.414 27.295 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 6.907 1.625 26.834 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 5.986 1.641 25.806 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.269 0.415 28.345 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 7.798 0.873 29.070 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 7.360 2.779 27.410 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 8.299 2.649 27.630 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 6.034 -6.383 21.983 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 6.969 -6.087 21.905 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 3.724 -7.469 25.982 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 3.377 -8.180 25.411 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 7.030 -1.233 22.660 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 8.209 -0.585 23.145 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 8.496 0.653 22.463 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 9.918 0.909 22.627 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 10.505 -0.316 23.356 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 9.495 -1.396 22.959 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 10.507 -0.114 24.777 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 10.210 -0.932 25.212 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 9.715 -1.819 21.609 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 10.677 -1.943 21.491 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 10.134 2.263 23.303 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 9.349 2.392 24.484 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 9.261 1.494 24.853 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 29 36
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 11
ENDMDL
MODEL 6
REMARK VINA RESULT: -6.8 2.898 8.144
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_31
REMARK 2 A between atoms: C_4 and O_30
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_29
REMARK 9 A between atoms: C_23 and O_28
REMARK 10 A between atoms: C_24 and C_26
REMARK 11 A between atoms: C_26 and O_27
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.328 -1.584 24.239 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 8.083 -2.485 23.193 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.281 -3.571 23.389 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 6.612 -3.798 24.573 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.776 -4.916 24.723 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 5.618 -5.820 23.686 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 6.293 -5.591 22.489 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 6.771 -2.825 25.646 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 6.053 -2.955 26.634 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.128 -4.481 22.335 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.795 -1.736 25.485 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 10.336 0.004 24.388 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 9.151 -0.411 23.753 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 8.677 0.422 22.709 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.315 1.625 22.407 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 10.412 2.056 23.137 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 10.955 1.233 24.103 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.824 2.429 21.422 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 9.459 3.171 21.353 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 10.921 3.298 22.883 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 10.778 3.843 23.676 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 5.089 -5.191 25.881 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 5.370 -6.082 26.192 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 6.160 -6.445 21.433 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 5.508 -7.133 21.665 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 8.096 -0.893 26.560 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 7.213 0.206 26.799 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 7.684 1.445 26.231 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 7.049 2.522 26.974 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 6.247 1.859 28.112 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 7.019 0.547 28.280 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 4.893 1.607 27.706 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 4.350 1.455 28.499 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 8.247 0.772 28.980 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 8.022 1.044 29.891 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 6.255 3.419 26.025 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 5.561 2.659 25.041 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 5.403 3.262 24.292 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 29 36
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 11
ENDMDL
MODEL 7
REMARK VINA RESULT: -6.8 4.177 7.305
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_31
REMARK 2 A between atoms: C_4 and O_30
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_29
REMARK 9 A between atoms: C_23 and O_28
REMARK 10 A between atoms: C_24 and C_26
REMARK 11 A between atoms: C_26 and O_27
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 9.235 1.573 23.400 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 10.575 1.981 23.320 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 10.904 3.300 23.435 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 9.973 4.278 23.713 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 10.359 5.621 23.847 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 11.686 5.990 23.689 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 12.627 5.002 23.408 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 8.587 3.870 23.898 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 7.798 4.723 24.296 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 12.246 3.664 23.272 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 8.207 2.448 23.591 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 8.882 -0.648 22.167 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 9.132 0.064 23.355 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 9.137 -0.697 24.550 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 8.821 -2.056 24.536 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 8.464 -2.695 23.359 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 8.530 -2.009 22.162 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.798 -2.763 25.701 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 9.347 -2.249 26.327 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 8.041 -3.993 23.420 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 7.085 -4.000 23.242 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 9.474 6.635 24.120 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 9.327 7.137 23.287 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 13.947 5.312 23.258 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 14.326 4.744 22.560 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 6.861 2.066 23.590 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 6.297 1.649 24.835 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 5.968 0.245 24.865 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 4.948 0.069 25.887 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 4.591 1.478 26.401 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 4.970 2.330 25.186 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 5.392 1.826 27.540 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 4.806 2.121 28.259 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 3.979 2.213 24.160 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 4.311 1.574 23.500 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 5.426 -0.931 26.940 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 6.826 -0.818 27.174 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 7.172 -1.729 27.203 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 29 36
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 11
ENDMDL
MODEL 8
REMARK VINA RESULT: -6.7 5.079 8.361
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_31
REMARK 2 A between atoms: C_4 and O_30
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_29
REMARK 9 A between atoms: C_23 and O_28
REMARK 10 A between atoms: C_24 and C_26
REMARK 11 A between atoms: C_26 and O_27
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 9.294 2.097 24.085 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 10.571 2.466 23.636 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 10.978 3.766 23.700 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 10.210 4.758 24.272 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 10.679 6.080 24.340 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 11.919 6.414 23.819 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 12.695 5.412 23.241 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 8.919 4.386 24.835 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 8.317 5.244 25.476 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 12.232 4.095 23.171 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 8.404 2.994 24.597 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 8.866 -0.196 25.151 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 9.115 0.596 24.015 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 9.342 -0.103 22.803 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.398 -1.496 22.780 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 9.265 -2.237 23.944 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 8.959 -1.599 25.128 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 9.651 -2.150 21.610 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 10.584 -2.440 21.673 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 9.454 -3.590 23.885 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 8.672 -4.014 24.279 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 9.955 7.107 24.896 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 10.423 7.396 25.713 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 13.928 5.687 22.727 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 14.358 6.363 23.285 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 7.099 2.656 24.971 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 6.031 3.235 24.219 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 4.727 2.910 24.744 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 3.779 3.059 23.651 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 4.606 3.385 22.392 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 5.953 2.760 22.765 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 4.732 4.804 22.214 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 5.589 4.994 21.794 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 5.902 1.336 22.630 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 5.311 1.131 21.879 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 2.698 4.072 24.028 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 1.906 4.439 22.903 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 1.020 4.649 23.249 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 29 36
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 11
ENDMDL
MODEL 9
REMARK VINA RESULT: -6.7 3.044 7.070
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_31
REMARK 2 A between atoms: C_4 and O_30
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_29
REMARK 9 A between atoms: C_23 and O_28
REMARK 10 A between atoms: C_24 and C_26
REMARK 11 A between atoms: C_26 and O_27
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.648 -1.704 25.042 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 5.403 -2.341 24.918 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 5.276 -3.468 24.161 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 6.351 -4.083 23.554 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 6.177 -5.257 22.804 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 4.918 -5.813 22.649 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 3.831 -5.192 23.262 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 7.670 -3.498 23.746 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 8.635 -4.138 23.333 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 3.999 -4.023 24.008 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.775 -2.161 24.426 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 5.803 0.609 25.755 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 6.562 -0.547 26.012 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 7.373 -0.516 27.174 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 7.466 0.637 27.952 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 6.793 1.796 27.597 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 5.927 1.780 26.523 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.279 0.659 29.047 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 7.678 0.765 29.812 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 7.018 2.933 28.322 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 7.921 3.235 28.123 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 7.212 -5.908 22.177 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 7.741 -5.234 21.692 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 2.573 -5.708 23.151 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 2.383 -5.874 22.208 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 9.002 -1.492 24.472 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 9.141 -0.320 23.666 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 7.983 -0.056 22.847 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 8.430 0.764 21.732 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 9.962 0.887 21.860 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 10.285 -0.385 22.650 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 10.321 2.058 22.607 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 9.699 2.163 23.348 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 10.229 -1.534 21.798 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 10.667 -2.271 22.267 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 7.650 2.078 21.699 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 7.488 2.626 23.003 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 6.728 2.164 23.401 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 29 36
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 11
ENDMDL