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docked_12047348.pdbqt
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docked_12047348.pdbqt
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MODEL 1
REMARK VINA RESULT: -7.3 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_35
REMARK 2 A between atoms: C_4 and O_34
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_23 and O_33
REMARK 9 A between atoms: C_25 and O_32
REMARK 10 A between atoms: C_27 and C_30
REMARK 11 A between atoms: C_30 and O_31
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.572 -1.580 24.600 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 8.526 -0.363 25.303 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 8.539 0.836 24.648 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 8.667 0.920 23.282 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 8.691 2.171 22.630 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 8.590 3.341 23.361 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 8.461 3.260 24.739 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 8.834 -0.305 22.536 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 9.101 -0.159 21.345 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 8.432 2.014 25.389 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 8.716 -1.640 23.241 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 9.317 -3.781 25.710 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 8.385 -2.739 25.555 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 7.192 -2.853 26.310 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 6.921 -3.990 27.076 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 7.814 -5.050 27.106 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 9.031 -4.937 26.460 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 5.754 -4.073 27.781 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 5.978 -3.729 28.672 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 7.446 -6.186 27.769 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 7.448 -5.987 28.722 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 8.821 2.310 21.271 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 9.552 2.955 21.109 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 8.367 4.379 25.500 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 9.022 4.314 26.222 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 8.764 -2.843 22.492 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 7.476 -3.351 22.122 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 6.421 -3.026 23.059 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 5.241 -3.667 22.491 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.792 -4.859 21.671 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 7.289 -4.870 22.036 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 5.143 -6.098 21.874 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 4.694 -6.029 22.740 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 7.460 -5.541 23.300 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 7.535 -4.858 23.987 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 4.217 -3.972 23.577 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 4.714 -4.918 24.519 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 4.027 -4.995 25.208 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: -7.1 1.759 4.270
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_35
REMARK 2 A between atoms: C_4 and O_34
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_23 and O_33
REMARK 9 A between atoms: C_25 and O_32
REMARK 10 A between atoms: C_27 and C_30
REMARK 11 A between atoms: C_30 and O_31
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.793 -2.185 23.879 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 6.536 -1.027 23.125 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.352 0.067 23.203 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 8.420 0.120 24.068 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 9.241 1.265 24.139 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 8.979 2.363 23.338 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 7.902 2.312 22.465 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 8.646 -1.006 24.943 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 9.513 -0.838 25.798 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.088 1.170 22.389 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.811 -2.261 24.789 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 4.527 -3.404 23.994 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 5.832 -3.285 23.483 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 6.250 -4.310 22.599 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 5.445 -5.422 22.341 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 4.212 -5.560 22.960 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 3.728 -4.537 23.755 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 5.886 -6.399 21.493 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 5.657 -6.071 20.597 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 3.521 -6.722 22.771 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 3.540 -6.927 21.819 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 10.314 1.371 24.986 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 11.007 1.899 24.521 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 7.600 3.365 21.666 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 8.210 4.098 21.881 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 8.107 -3.407 25.568 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 6.947 -4.103 26.045 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 6.534 -3.717 27.378 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 5.380 -4.568 27.644 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.609 -5.830 26.778 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 7.034 -5.622 26.229 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 5.421 -7.069 27.432 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 4.454 -7.175 27.534 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 7.988 -6.026 27.231 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 8.430 -5.223 27.555 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 5.192 -4.767 29.142 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 6.236 -5.555 29.705 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 6.970 -5.527 29.061 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: -6.9 1.163 1.706
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_35
REMARK 2 A between atoms: C_4 and O_34
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_23 and O_33
REMARK 9 A between atoms: C_25 and O_32
REMARK 10 A between atoms: C_27 and C_30
REMARK 11 A between atoms: C_30 and O_31
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.810 -1.963 25.091 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 7.783 -0.641 25.572 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 8.279 0.394 24.831 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 8.891 0.194 23.615 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 9.407 1.278 22.874 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 9.309 2.568 23.366 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 8.694 2.773 24.591 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 9.041 -1.162 23.142 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 9.731 -1.290 22.133 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 8.175 1.694 25.327 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 8.402 -2.303 23.907 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 5.811 -2.556 26.603 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 7.060 -2.874 26.038 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 7.638 -4.099 26.454 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 7.045 -4.883 27.448 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 5.874 -4.472 28.066 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 5.230 -3.332 27.622 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 7.637 -6.051 27.834 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 8.508 -5.780 28.196 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 5.405 -5.211 29.114 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 6.172 -5.505 29.638 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 10.028 1.133 21.661 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 9.419 1.493 20.971 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 8.582 4.018 25.118 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 8.876 3.984 26.049 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 8.451 -3.619 23.384 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 7.272 -4.004 22.664 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 6.193 -4.477 23.506 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 5.142 -4.830 22.559 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.890 -5.192 21.253 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 7.369 -5.179 21.683 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 5.485 -6.391 20.623 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 5.108 -6.952 21.330 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 7.685 -6.433 22.318 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 8.552 -6.720 21.984 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 4.214 -5.882 23.153 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 4.907 -7.089 23.455 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 4.881 -7.623 22.638 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: -6.9 2.228 7.553
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_35
REMARK 2 A between atoms: C_4 and O_34
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_23 and O_33
REMARK 9 A between atoms: C_25 and O_32
REMARK 10 A between atoms: C_27 and C_30
REMARK 11 A between atoms: C_30 and O_31
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.423 -1.727 24.392 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 8.172 -2.617 23.333 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.364 -3.708 23.498 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 6.813 -4.029 24.717 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.992 -5.167 24.865 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 5.731 -5.986 23.780 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 6.286 -5.664 22.551 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 7.142 -3.202 25.854 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 6.751 -3.627 26.939 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.099 -4.528 22.401 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.950 -1.936 25.658 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 10.311 0.015 24.577 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 9.213 -0.537 23.892 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 8.822 0.129 22.704 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.429 1.322 22.304 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 10.428 1.898 23.073 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 10.902 1.231 24.188 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 9.017 1.944 21.160 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 8.069 2.143 21.313 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 10.901 3.124 22.705 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 10.808 3.720 23.470 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 5.422 -5.534 26.057 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 4.877 -6.340 25.889 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 6.066 -6.440 21.461 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 6.808 -6.310 20.838 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 8.176 -1.065 26.752 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 7.165 -0.062 26.918 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 7.488 1.210 26.306 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 6.345 2.053 26.633 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.779 1.464 27.949 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 6.832 0.409 28.338 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 5.497 2.399 28.971 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 5.178 1.876 29.733 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 7.933 1.064 28.998 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 8.721 0.947 28.441 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 6.743 3.524 26.635 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 7.597 3.839 27.730 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 7.610 3.043 28.296 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: -6.7 2.432 7.260
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_35
REMARK 2 A between atoms: C_4 and O_34
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_23 and O_33
REMARK 9 A between atoms: C_25 and O_32
REMARK 10 A between atoms: C_27 and C_30
REMARK 11 A between atoms: C_30 and O_31
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.456 -1.836 24.249 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 8.136 -2.627 23.131 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.331 -3.725 23.245 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 6.851 -4.154 24.460 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 6.031 -5.299 24.554 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 5.699 -6.015 23.417 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 6.182 -5.585 22.191 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 7.253 -3.436 25.646 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 6.924 -3.956 26.710 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 6.994 -4.442 22.096 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 8.058 -2.159 25.517 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 10.305 -0.065 24.532 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 9.224 -0.608 23.812 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 8.829 0.104 22.653 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.413 1.327 22.314 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 10.393 1.887 23.119 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 10.873 1.180 24.206 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.998 1.993 21.196 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 9.053 2.942 21.438 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 10.842 3.140 22.812 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 10.122 3.768 23.002 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 5.530 -5.771 25.740 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 6.141 -6.480 26.058 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 5.892 -6.258 21.050 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 4.952 -6.521 21.080 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 8.356 -1.391 26.670 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 7.512 -0.245 26.842 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 7.560 0.331 28.170 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 6.614 1.438 28.103 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.597 1.026 27.011 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 5.997 -0.427 26.692 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 4.233 1.186 27.347 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 4.177 1.051 28.314 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 5.424 -1.301 27.683 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 5.639 -2.214 27.429 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 6.066 1.763 29.487 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 5.321 0.676 30.028 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 5.954 -0.060 30.128 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: -6.6 2.170 7.229
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_35
REMARK 2 A between atoms: C_4 and O_34
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_23 and O_33
REMARK 9 A between atoms: C_25 and O_32
REMARK 10 A between atoms: C_27 and C_30
REMARK 11 A between atoms: C_30 and O_31
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.762 -0.576 25.547 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 6.635 -1.629 26.470 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.134 -2.873 26.203 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 7.722 -3.179 24.998 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 8.220 -4.474 24.740 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 8.118 -5.464 25.702 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 7.526 -5.158 26.917 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 7.768 -2.155 23.981 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 8.159 -2.531 22.878 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.035 -3.867 27.177 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.311 -0.747 24.306 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 5.089 1.371 25.754 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 6.266 0.715 26.160 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 7.029 1.367 27.160 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 6.681 2.636 27.630 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 5.579 3.301 27.115 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 4.756 2.660 26.208 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 7.447 3.241 28.585 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 6.880 3.257 29.385 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 5.355 4.587 27.517 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 5.158 5.116 26.723 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 8.811 -4.832 23.556 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 9.695 -4.393 23.522 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 7.395 -6.097 27.887 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 8.114 -5.968 28.537 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 7.461 0.284 23.346 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 8.467 1.249 23.681 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 7.949 2.576 23.942 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 9.142 3.366 24.221 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 10.280 2.654 23.450 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 9.530 1.588 22.629 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 11.118 3.490 22.678 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 10.536 3.921 22.020 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 8.988 2.203 21.443 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 8.053 1.946 21.381 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 8.898 4.838 23.914 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 8.528 5.039 22.553 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 9.356 4.974 22.039 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: -6.5 3.486 6.622
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_35
REMARK 2 A between atoms: C_4 and O_34
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_23 and O_33
REMARK 9 A between atoms: C_25 and O_32
REMARK 10 A between atoms: C_27 and C_30
REMARK 11 A between atoms: C_30 and O_31
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.829 2.449 23.591 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 10.131 2.746 23.148 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 10.762 3.900 23.520 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 10.138 4.858 24.284 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 10.806 6.048 24.644 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 12.107 6.272 24.228 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 12.737 5.307 23.457 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 8.761 4.642 24.661 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 8.211 5.597 25.204 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 12.075 4.120 23.102 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 8.090 3.321 24.342 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 7.233 0.429 23.525 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 8.442 1.051 23.162 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 9.344 0.264 22.404 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.084 -1.082 22.131 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 7.934 -1.690 22.610 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 6.985 -0.933 23.273 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 9.982 -1.814 21.408 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 10.331 -2.475 22.043 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 7.788 -3.034 22.422 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 6.900 -3.283 22.735 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 10.229 7.036 25.400 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 9.670 6.596 26.086 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 14.008 5.484 23.018 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 14.615 5.352 23.773 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 6.778 3.063 24.810 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 5.775 3.907 24.230 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 4.458 3.744 24.810 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 3.626 4.666 24.047 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 4.324 4.784 22.670 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 5.432 3.717 22.748 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 3.483 4.658 21.540 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 3.867 5.237 20.852 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 4.864 2.426 22.451 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 5.508 1.941 21.908 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 2.170 4.216 24.062 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 2.015 2.912 23.511 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 2.388 2.297 24.171 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: -6.5 2.498 5.549
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_35
REMARK 2 A between atoms: C_4 and O_34
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_23 and O_33
REMARK 9 A between atoms: C_25 and O_32
REMARK 10 A between atoms: C_27 and C_30
REMARK 11 A between atoms: C_30 and O_31
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.453 -0.543 25.236 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 6.447 0.349 25.647 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 5.515 -0.011 26.580 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 5.469 -1.279 27.111 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 4.489 -1.631 28.064 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 3.551 -0.702 28.477 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 3.595 0.577 27.942 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 6.414 -2.257 26.628 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 6.224 -3.406 27.020 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 4.574 0.930 26.998 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.513 -1.837 25.674 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 9.653 0.709 24.760 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 8.431 0.164 24.324 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 8.112 0.367 22.958 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 8.918 1.153 22.131 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 10.052 1.772 22.632 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 10.449 1.523 23.933 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.572 1.338 20.822 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 8.534 0.433 20.445 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 10.734 2.628 21.816 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 10.591 3.533 22.149 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 4.396 -2.881 28.622 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 5.296 -3.126 28.949 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 2.692 1.520 28.309 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 1.811 1.100 28.352 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 8.509 -2.768 25.288 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 8.229 -3.443 24.054 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 7.098 -2.903 23.329 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 6.998 -3.759 22.153 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 7.604 -5.114 22.595 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 7.823 -4.920 24.108 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 6.848 -6.263 22.266 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 5.928 -5.954 22.146 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 6.578 -5.148 24.796 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 6.594 -6.058 25.138 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 5.574 -3.768 21.612 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 4.657 -4.325 22.548 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 3.902 -3.707 22.583 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: -6.4 2.330 6.498
REMARK Name =
REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_35
REMARK 2 A between atoms: C_4 and O_34
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_23 and O_33
REMARK 9 A between atoms: C_25 and O_32
REMARK 10 A between atoms: C_27 and C_30
REMARK 11 A between atoms: C_30 and O_31
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.765 -1.082 25.599 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 5.558 -1.749 25.325 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 5.503 -2.777 24.427 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 6.601 -3.168 23.697 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 6.516 -4.225 22.767 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 5.317 -4.887 22.569 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 4.208 -4.495 23.304 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 7.831 -2.431 23.866 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 8.727 -2.721 23.078 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 4.293 -3.446 24.235 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.927 -1.359 24.933 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 5.502 0.810 26.806 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 6.570 -0.103 26.736 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 7.527 -0.022 27.778 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 7.460 0.977 28.752 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 6.457 1.932 28.716 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 5.451 1.832 27.771 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.407 1.032 29.735 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 8.395 0.139 30.142 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 6.508 2.958 29.616 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 5.592 3.229 29.809 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 7.579 -4.651 22.011 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 7.217 -5.206 21.278 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 3.009 -5.107 23.140 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 2.859 -5.235 22.183 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 9.165 -0.714 25.178 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 9.315 0.538 24.496 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 8.139 0.954 23.760 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 8.543 2.210 23.141 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 10.080 2.100 22.984 0.00 0.00 +0.180 C
ATOM 31 C UNL 1 10.367 0.641 23.385 0.00 0.00 +0.214 C
BRANCH 30 32
ATOM 32 O UNL 1 10.597 2.461 21.719 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 10.552 1.653 21.169 0.00 0.00 +0.210 HD
ENDBRANCH 30 32
BRANCH 31 34
ATOM 34 O UNL 1 10.099 -0.218 22.260 0.00 0.00 -0.383 OA
ATOM 35 H UNL 1 9.139 -0.212 22.108 0.00 0.00 +0.210 HD
ENDBRANCH 31 34
BRANCH 29 36
ATOM 36 C UNL 1 7.725 2.480 21.884 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 8.145 1.661 20.796 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 7.349 1.516 20.249 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 29 36
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 11
ENDMDL