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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
SWI SWI 'SWINHOLIDE A ' non-polymer 230 98 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SWI
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
SWI O1 O O -0.500 0.000 0.000 0.000
SWI C1 C C 0.000 -0.433 0.976 0.652
SWI O17 O O2 -0.500 -1.325 0.854 1.520
SWI C60 C CH1 0.000 -1.912 -0.541 1.824
SWI H60 H H 0.000 -1.187 -1.246 1.394
SWI C61 C CH1 0.000 -3.209 -0.845 1.109
SWI H61 H H 0.000 -3.496 -1.849 1.451
SWI C62 C CH1 0.000 -3.042 -0.976 -0.448
SWI H62 H H 0.000 -2.981 0.076 -0.759
SWI C63 C CH1 0.000 -3.972 -1.511 -1.394
SWI H63 H H 0.000 -3.408 -2.277 -1.943
SWI C64 C CH2 0.000 -5.199 -2.255 -0.825
SWI H641 H H 0.000 -5.780 -1.531 -0.250
SWI H642 H H 0.000 -4.825 -3.033 -0.156
SWI C65 C CH2 0.000 -6.077 -2.879 -1.887
SWI H651 H H 0.000 -5.544 -2.759 -2.833
SWI H652 H H 0.000 -6.995 -2.288 -1.911
SWI C66 C CH1 0.000 -6.430 -4.380 -1.675
SWI H66 H H 0.000 -6.683 -4.526 -0.615
SWI C67 C CH2 0.000 -7.645 -4.746 -2.507
SWI H671 H H 0.000 -8.404 -3.974 -2.366
SWI H672 H H 0.000 -8.031 -5.703 -2.148
SWI C68 C CH1 0.000 -7.311 -4.855 -3.939
SWI H68 H H 0.000 -7.026 -3.855 -4.297
SWI O20 O O2 0.000 -8.574 -5.259 -4.653
SWI C78 C CH3 0.000 -9.424 -4.316 -5.371
SWI H783 H H 0.000 -9.777 -3.568 -4.704
SWI H782 H H 0.000 -8.871 -3.852 -6.150
SWI H781 H H 0.000 -10.255 -4.826 -5.791
SWI C69 C CH2 0.000 -6.236 -5.747 -4.225
SWI H691 H H 0.000 -5.979 -5.682 -5.284
SWI H692 H H 0.000 -6.537 -6.769 -3.986
SWI C70 C CH1 0.000 -4.992 -5.352 -3.359
SWI H70 H H 0.000 -4.592 -4.387 -3.702
SWI C71 C CH3 0.000 -3.864 -6.439 -3.409
SWI H713 H H 0.000 -3.042 -6.137 -2.808
SWI H712 H H 0.000 -4.236 -7.365 -3.045
SWI H711 H H 0.000 -3.530 -6.570 -4.409
SWI O19 O O2 0.000 -5.354 -5.261 -2.002
SWI C76 C CH3 0.000 -4.375 -0.462 -2.473
SWI H763 H H 0.000 -4.826 0.379 -2.008
SWI H762 H H 0.000 -3.514 -0.143 -3.006
SWI H761 H H 0.000 -5.066 -0.893 -3.155
SWI O18 O OH1 0.000 -1.819 -1.462 -0.850
SWI HO18 H H 0.000 -1.805 -1.508 -1.812
SWI C75 C CH3 0.000 -4.367 0.080 1.560
SWI H753 H H 0.000 -4.536 -0.038 2.600
SWI H752 H H 0.000 -4.116 1.092 1.360
SWI H751 H H 0.000 -5.252 -0.170 1.032
SWI C59 C CH1 0.000 -1.954 -0.902 3.360
SWI H59 H H 0.000 -2.669 -0.219 3.840
SWI C74 C CH3 0.000 -2.472 -2.348 3.581
SWI H743 H H 0.000 -1.790 -3.043 3.159
SWI H742 H H 0.000 -2.568 -2.541 4.620
SWI H741 H H 0.000 -3.419 -2.466 3.117
SWI C58 C CH1 0.000 -0.643 -0.672 3.980
SWI H58 H H 0.000 -0.332 0.348 3.713
SWI O16 O OH1 0.000 0.350 -1.593 3.404
SWI HO16 H H 0.000 0.307 -1.564 2.436
SWI C57 C CH2 0.000 -0.474 -0.813 5.437
SWI H571 H H 0.000 0.536 -0.466 5.668
SWI H572 H H 0.000 -0.550 -1.880 5.658
SWI C56 C CH1 0.000 -1.408 -0.100 6.220
SWI H56 H H 0.000 -2.401 -0.548 6.074
SWI O15 O OH1 0.000 -1.468 1.312 5.815
SWI HO15 H H 0.000 -1.682 1.376 4.871
SWI C55 C CH1 0.000 -1.056 -0.146 7.771
SWI H55 H H 0.000 -0.046 0.261 7.923
SWI C73 C CH3 0.000 -1.099 -1.561 8.287
SWI H733 H H 0.000 -0.862 -1.565 9.317
SWI H732 H H 0.000 -2.070 -1.955 8.144
SWI H731 H H 0.000 -0.395 -2.147 7.757
SWI C54 C CH1 0.000 -2.083 0.741 8.533
SWI H54 H H 0.000 -2.275 1.640 7.930
SWI O14 O O2 0.000 -3.281 0.006 8.620
SWI C77 C CH3 0.000 -4.451 0.962 8.684
SWI H773 H H 0.000 -4.370 1.596 9.538
SWI H772 H H 0.000 -4.482 1.575 7.812
SWI H771 H H 0.000 -5.370 0.425 8.750
SWI C53 C CH2 0.000 -1.555 1.189 9.912
SWI H531 H H 0.000 -1.167 0.316 10.440
SWI H532 H H 0.000 -2.381 1.620 10.481
SWI C52 C CH1 0.000 -0.457 2.216 9.758
SWI H52 H H 0.000 0.263 1.994 8.958
SWI O13 O O2 0.000 -1.229 3.468 9.557
SWI C51 C CH2 0.000 0.168 2.497 11.090
SWI H511 H H 0.000 0.902 1.710 11.274
SWI H512 H H 0.000 -0.626 2.433 11.837
SWI C50 C C1 0.000 0.810 3.787 11.177
SWI H50 H H 0.000 1.213 4.104 12.124
SWI C49 C C1 0.000 0.920 4.582 10.146
SWI H49 H H 0.000 1.813 5.147 9.938
SWI C48 C CH1 0.000 -0.319 4.643 9.267
SWI H48 H H 0.000 -0.856 5.585 9.443
SWI C47 C CH2 0.000 0.165 4.584 7.829
SWI H471 H H 0.000 0.106 3.517 7.604
SWI H472 H H 0.000 1.213 4.879 7.920
SWI C46 C CH1 0.000 -0.478 5.363 6.729
SWI H46 H H 0.000 0.229 6.168 6.484
SWI O12 O OH1 0.000 -1.705 6.033 7.154
SWI HO12 H H 0.000 -1.554 6.497 7.991
SWI C45 C CH2 0.000 -0.752 4.638 5.405
SWI H451 H H 0.000 -1.516 5.127 4.797
SWI H452 H H 0.000 -1.012 3.586 5.537
SWI C44 C C1 0.000 0.499 4.738 4.761
SWI H44 H H 0.000 0.610 5.737 4.374
SWI C43 C C 0.000 1.554 4.062 4.470
SWI C72 C CH3 0.000 2.702 4.954 3.930
SWI H723 H H 0.000 3.596 4.766 4.474
SWI H722 H H 0.000 2.874 4.745 2.902
SWI H721 H H 0.000 2.446 5.980 4.034
SWI C42 C C1 0.000 1.902 2.609 4.330
SWI H42 H H 0.000 1.397 1.876 4.936
SWI C41 C C1 0.000 2.893 2.199 3.401
SWI H41 H H 0.000 3.387 2.982 2.851
SWI C40 C C 0.000 3.321 0.818 3.107
SWI O11 O O -0.500 2.932 -0.278 3.569
SWI C2 C C1 0.000 0.359 2.235 0.308
SWI H2 H H 0.000 1.052 2.175 -0.515
SWI C3 C C1 0.000 0.268 3.342 0.911
SWI H3 H H 0.000 -0.463 3.407 1.700
SWI C4 C C 0.000 1.045 4.524 0.646
SWI C33 C CH3 0.000 0.245 5.778 1.022
SWI H333 H H 0.000 0.705 6.268 1.844
SWI H332 H H 0.000 0.211 6.445 0.196
SWI H331 H H 0.000 -0.747 5.508 1.289
SWI C5 C C1 0.000 2.366 4.589 0.258
SWI H5 H H 0.000 2.878 3.649 0.139
SWI C6 C CH2 0.000 3.180 5.844 -0.022
SWI H61A H H 0.000 4.060 5.736 0.615
SWI H62A H H 0.000 2.555 6.654 0.358
SWI C7 C CH1 0.000 3.601 6.152 -1.388
SWI H7 H H 0.000 4.200 5.311 -1.764
SWI O2 O OH1 0.000 4.528 7.323 -1.131
SWI HO2 H H 0.000 5.174 7.101 -0.437
SWI C8 C CH2 0.000 2.661 6.554 -2.434
SWI H81 H H 0.000 2.109 7.424 -2.073
SWI H82 H H 0.000 1.968 5.727 -2.599
SWI C9 C CH1 0.000 3.356 6.900 -3.739
SWI H9 H H 0.000 3.994 7.791 -3.646
SWI C10 C C1 0.000 2.172 7.129 -4.700
SWI H10 H H 0.000 1.369 7.766 -4.370
SWI C11 C C1 0.000 2.084 6.615 -5.852
SWI H11 H H 0.000 1.213 6.806 -6.455
SWI C12 C CH2 0.000 3.163 5.756 -6.379
SWI H122 H H 0.000 4.087 6.294 -6.605
SWI H121 H H 0.000 2.870 5.159 -7.245
SWI O3 O O2 0.000 4.098 5.731 -4.297
SWI C13 C CH1 0.000 3.386 4.841 -5.181
SWI H13 H H 0.000 2.439 4.495 -4.744
SWI C14 C CH2 0.000 4.308 3.709 -5.486
SWI H141 H H 0.000 5.148 4.172 -6.008
SWI H142 H H 0.000 3.750 3.080 -6.182
SWI C15 C CH1 0.000 4.826 2.864 -4.346
SWI H15 H H 0.000 5.018 3.528 -3.492
SWI O4 O O2 0.000 6.041 2.138 -4.628
SWI C38 C CH3 0.000 7.229 2.985 -4.608
SWI H383 H H 0.000 7.139 3.750 -5.338
SWI H382 H H 0.000 7.338 3.430 -3.650
SWI H381 H H 0.000 8.091 2.403 -4.820
SWI C16 C CH1 0.000 3.851 1.807 -3.902
SWI H16 H H 0.000 2.852 2.263 -3.871
SWI C34 C CH3 0.000 3.785 0.567 -4.877
SWI H343 H H 0.000 4.725 0.070 -4.901
SWI H342 H H 0.000 3.043 -0.119 -4.547
SWI H341 H H 0.000 3.542 0.888 -5.862
SWI C17 C CH1 0.000 4.201 1.349 -2.481
SWI H17 H H 0.000 5.206 0.904 -2.492
SWI O5 O OH1 0.000 4.208 2.435 -1.624
SWI HO5 H H 0.000 4.830 3.091 -1.958
SWI C18 C CH2 0.000 3.197 0.296 -1.938
SWI H181 H H 0.000 3.380 -0.629 -2.489
SWI H182 H H 0.000 2.196 0.664 -2.171
SWI C19 C CH1 0.000 3.303 0.034 -0.481
SWI H19 H H 0.000 3.017 0.948 0.059
SWI O6 O OH1 0.000 2.367 -1.025 -0.125
SWI HO6 H H 0.000 1.478 -0.795 -0.435
SWI C20 C CH1 0.000 4.699 -0.461 0.076
SWI H20 H H 0.000 5.434 0.342 -0.078
SWI C35 C CH3 0.000 5.177 -1.698 -0.682
SWI H353 H H 0.000 6.116 -2.006 -0.301
SWI H352 H H 0.000 4.473 -2.480 -0.561
SWI H351 H H 0.000 5.274 -1.467 -1.711
SWI C21 C CH1 0.000 4.505 -0.670 1.668
SWI H21 H H 0.000 3.564 -1.230 1.758
SWI O7 O O2 -0.500 4.160 0.756 2.180
SWI C22 C CH1 0.000 5.319 -1.067 2.939
SWI H22 H H 0.000 5.309 -0.151 3.545
SWI C36 C CH3 0.000 4.732 -2.096 3.851
SWI H363 H H 0.000 3.802 -1.747 4.213
SWI H362 H H 0.000 4.593 -2.996 3.316
SWI H361 H H 0.000 5.392 -2.258 4.660
SWI C23 C CH1 0.000 6.719 -1.276 2.670
SWI H23 H H 0.000 6.664 -2.151 2.007
SWI O8 O OH1 0.000 7.193 -0.301 1.764
SWI HO8 H H 0.000 8.131 -0.455 1.595
SWI C24 C CH1 0.000 7.482 -1.888 3.878
SWI H24 H H 0.000 8.474 -1.417 3.854
SWI C37 C CH3 0.000 6.986 -1.669 5.277
SWI H373 H H 0.000 6.973 -0.632 5.482
SWI H372 H H 0.000 6.009 -2.063 5.365
SWI H371 H H 0.000 7.631 -2.159 5.956
SWI C25 C CH2 0.000 7.739 -3.306 3.702
SWI H251 H H 0.000 7.597 -3.491 2.635
SWI H252 H H 0.000 6.952 -3.811 4.266
SWI C26 C CH2 0.000 8.960 -3.784 4.091
SWI H261 H H 0.000 8.928 -3.921 5.174
SWI H262 H H 0.000 9.703 -3.023 3.843
SWI C27 C CH1 0.000 9.319 -5.043 3.450
SWI H27 H H 0.000 9.434 -4.828 2.379
SWI C28 C CH2 0.000 10.674 -5.605 3.936
SWI H281 H H 0.000 11.413 -4.801 3.925
SWI H282 H H 0.000 10.990 -6.397 3.255
SWI C29 C CH1 0.000 10.546 -6.195 5.423
SWI H29 H H 0.000 10.222 -5.375 6.078
SWI O10 O O2 0.000 11.757 -6.796 6.024
SWI C39 C CH3 0.000 12.883 -7.199 5.193
SWI H393 H H 0.000 12.570 -7.933 4.493
SWI H392 H H 0.000 13.262 -6.358 4.668
SWI H391 H H 0.000 13.652 -7.605 5.801
SWI C30 C CH2 0.000 9.423 -7.224 5.388
SWI H301 H H 0.000 9.220 -7.571 6.403
SWI H302 H H 0.000 9.729 -8.071 4.769
SWI C31 C CH1 0.000 8.168 -6.597 4.805
SWI H31 H H 0.000 7.866 -5.772 5.465
SWI O9 O O2 0.000 8.445 -6.060 3.546
SWI C32 C CH3 0.000 7.035 -7.634 4.799
SWI H323 H H 0.000 6.143 -7.184 4.446
SWI H322 H H 0.000 7.295 -8.441 4.163
SWI H321 H H 0.000 6.880 -7.998 5.782
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
SWI O1 n/a C1 START
SWI C1 O1 C2 .
SWI O17 C1 C60 .
SWI C60 O17 C59 .
SWI H60 C60 . .
SWI C61 C60 C75 .
SWI H61 C61 . .
SWI C62 C61 O18 .
SWI H62 C62 . .
SWI C63 C62 C76 .
SWI H63 C63 . .
SWI C64 C63 C65 .
SWI H641 C64 . .
SWI H642 C64 . .
SWI C65 C64 C66 .
SWI H651 C65 . .
SWI H652 C65 . .
SWI C66 C65 C67 .
SWI H66 C66 . .
SWI C67 C66 C68 .
SWI H671 C67 . .
SWI H672 C67 . .
SWI C68 C67 C69 .
SWI H68 C68 . .
SWI O20 C68 C78 .
SWI C78 O20 H781 .
SWI H783 C78 . .
SWI H782 C78 . .
SWI H781 C78 . .
SWI C69 C68 C70 .
SWI H691 C69 . .
SWI H692 C69 . .
SWI C70 C69 O19 .
SWI H70 C70 . .
SWI C71 C70 H711 .
SWI H713 C71 . .
SWI H712 C71 . .
SWI H711 C71 . .
SWI O19 C70 . .
SWI C76 C63 H761 .
SWI H763 C76 . .
SWI H762 C76 . .
SWI H761 C76 . .
SWI O18 C62 HO18 .
SWI HO18 O18 . .
SWI C75 C61 H751 .
SWI H753 C75 . .
SWI H752 C75 . .
SWI H751 C75 . .
SWI C59 C60 C58 .
SWI H59 C59 . .
SWI C74 C59 H741 .
SWI H743 C74 . .
SWI H742 C74 . .
SWI H741 C74 . .
SWI C58 C59 C57 .
SWI H58 C58 . .
SWI O16 C58 HO16 .
SWI HO16 O16 . .
SWI C57 C58 C56 .
SWI H571 C57 . .
SWI H572 C57 . .
SWI C56 C57 C55 .
SWI H56 C56 . .
SWI O15 C56 HO15 .
SWI HO15 O15 . .
SWI C55 C56 C54 .
SWI H55 C55 . .
SWI C73 C55 H731 .
SWI H733 C73 . .
SWI H732 C73 . .
SWI H731 C73 . .
SWI C54 C55 C53 .
SWI H54 C54 . .
SWI O14 C54 C77 .
SWI C77 O14 H771 .
SWI H773 C77 . .
SWI H772 C77 . .
SWI H771 C77 . .
SWI C53 C54 C52 .
SWI H531 C53 . .
SWI H532 C53 . .
SWI C52 C53 C51 .
SWI H52 C52 . .
SWI O13 C52 . .
SWI C51 C52 C50 .
SWI H511 C51 . .
SWI H512 C51 . .
SWI C50 C51 C49 .
SWI H50 C50 . .
SWI C49 C50 C48 .
SWI H49 C49 . .
SWI C48 C49 C47 .
SWI H48 C48 . .
SWI C47 C48 C46 .
SWI H471 C47 . .
SWI H472 C47 . .
SWI C46 C47 C45 .
SWI H46 C46 . .
SWI O12 C46 HO12 .
SWI HO12 O12 . .
SWI C45 C46 C44 .
SWI H451 C45 . .
SWI H452 C45 . .
SWI C44 C45 C43 .
SWI H44 C44 . .
SWI C43 C44 C42 .
SWI C72 C43 H721 .
SWI H723 C72 . .
SWI H722 C72 . .
SWI H721 C72 . .
SWI C42 C43 C41 .
SWI H42 C42 . .
SWI C41 C42 C40 .
SWI H41 C41 . .
SWI C40 C41 O11 .
SWI O11 C40 . .
SWI C2 C1 C3 .
SWI H2 C2 . .
SWI C3 C2 C4 .
SWI H3 C3 . .
SWI C4 C3 C5 .
SWI C33 C4 H331 .
SWI H333 C33 . .
SWI H332 C33 . .
SWI H331 C33 . .
SWI C5 C4 C6 .
SWI H5 C5 . .
SWI C6 C5 C7 .
SWI H61A C6 . .
SWI H62A C6 . .
SWI C7 C6 C8 .
SWI H7 C7 . .
SWI O2 C7 HO2 .
SWI HO2 O2 . .
SWI C8 C7 C9 .
SWI H81 C8 . .
SWI H82 C8 . .
SWI C9 C8 O3 .
SWI H9 C9 . .
SWI C10 C9 C11 .
SWI H10 C10 . .
SWI C11 C10 C12 .
SWI H11 C11 . .
SWI C12 C11 H121 .
SWI H122 C12 . .
SWI H121 C12 . .
SWI O3 C9 C13 .
SWI C13 O3 C14 .
SWI H13 C13 . .
SWI C14 C13 C15 .
SWI H141 C14 . .
SWI H142 C14 . .
SWI C15 C14 C16 .
SWI H15 C15 . .
SWI O4 C15 C38 .
SWI C38 O4 H381 .
SWI H383 C38 . .
SWI H382 C38 . .
SWI H381 C38 . .
SWI C16 C15 C17 .
SWI H16 C16 . .
SWI C34 C16 H341 .
SWI H343 C34 . .
SWI H342 C34 . .
SWI H341 C34 . .
SWI C17 C16 C18 .
SWI H17 C17 . .
SWI O5 C17 HO5 .
SWI HO5 O5 . .
SWI C18 C17 C19 .
SWI H181 C18 . .
SWI H182 C18 . .
SWI C19 C18 C20 .
SWI H19 C19 . .
SWI O6 C19 HO6 .
SWI HO6 O6 . .
SWI C20 C19 C21 .
SWI H20 C20 . .
SWI C35 C20 H351 .
SWI H353 C35 . .
SWI H352 C35 . .
SWI H351 C35 . .
SWI C21 C20 C22 .
SWI H21 C21 . .
SWI O7 C21 . .
SWI C22 C21 C23 .
SWI H22 C22 . .
SWI C36 C22 H361 .
SWI H363 C36 . .
SWI H362 C36 . .
SWI H361 C36 . .
SWI C23 C22 C24 .
SWI H23 C23 . .
SWI O8 C23 HO8 .
SWI HO8 O8 . .
SWI C24 C23 C25 .
SWI H24 C24 . .
SWI C37 C24 H371 .
SWI H373 C37 . .
SWI H372 C37 . .
SWI H371 C37 . .
SWI C25 C24 C26 .
SWI H251 C25 . .
SWI H252 C25 . .
SWI C26 C25 C27 .
SWI H261 C26 . .
SWI H262 C26 . .
SWI C27 C26 C28 .
SWI H27 C27 . .
SWI C28 C27 C29 .
SWI H281 C28 . .
SWI H282 C28 . .
SWI C29 C28 C30 .
SWI H29 C29 . .
SWI O10 C29 C39 .
SWI C39 O10 H391 .
SWI H393 C39 . .
SWI H392 C39 . .
SWI H391 C39 . .
SWI C30 C29 C31 .
SWI H301 C30 . .
SWI H302 C30 . .
SWI C31 C30 C32 .
SWI H31 C31 . .
SWI O9 C31 . .
SWI C32 C31 H321 .
SWI H323 C32 . .
SWI H322 C32 . .
SWI H321 C32 . END
SWI C40 O7 . ADD
SWI C27 O9 . ADD
SWI C13 C12 . ADD
SWI C48 O13 . ADD
SWI C66 O19 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
SWI O11 C40 deloc 1.220 0.020
SWI C40 O7 deloc 1.454 0.020
SWI C40 C41 single 1.475 0.020
SWI O7 C21 single 1.426 0.020
SWI C22 C21 single 1.524 0.020
SWI C21 C20 single 1.524 0.020
SWI H21 C21 single 1.099 0.020
SWI C23 C22 single 1.524 0.020
SWI C36 C22 single 1.524 0.020
SWI H22 C22 single 1.099 0.020
SWI C24 C23 single 1.524 0.020
SWI O8 C23 single 1.432 0.020
SWI H23 C23 single 1.099 0.020
SWI C25 C24 single 1.524 0.020
SWI C37 C24 single 1.524 0.020
SWI H24 C24 single 1.099 0.020
SWI C26 C25 single 1.524 0.020
SWI H251 C25 single 1.092 0.020
SWI H252 C25 single 1.092 0.020
SWI C27 C26 single 1.524 0.020
SWI H261 C26 single 1.092 0.020
SWI H262 C26 single 1.092 0.020
SWI C27 O9 single 1.426 0.020
SWI C28 C27 single 1.524 0.020
SWI H27 C27 single 1.099 0.020
SWI O9 C31 single 1.426 0.020
SWI C32 C31 single 1.524 0.020
SWI C31 C30 single 1.524 0.020
SWI H31 C31 single 1.099 0.020
SWI H321 C32 single 1.059 0.020
SWI H322 C32 single 1.059 0.020
SWI H323 C32 single 1.059 0.020
SWI C30 C29 single 1.524 0.020
SWI H301 C30 single 1.092 0.020
SWI H302 C30 single 1.092 0.020
SWI O10 C29 single 1.426 0.020
SWI C29 C28 single 1.524 0.020
SWI H29 C29 single 1.099 0.020
SWI C39 O10 single 1.426 0.020
SWI H391 C39 single 1.059 0.020
SWI H392 C39 single 1.059 0.020
SWI H393 C39 single 1.059 0.020
SWI H281 C28 single 1.092 0.020
SWI H282 C28 single 1.092 0.020
SWI H371 C37 single 1.059 0.020
SWI H372 C37 single 1.059 0.020
SWI H373 C37 single 1.059 0.020
SWI HO8 O8 single 0.967 0.020
SWI H361 C36 single 1.059 0.020
SWI H362 C36 single 1.059 0.020
SWI H363 C36 single 1.059 0.020
SWI C35 C20 single 1.524 0.020
SWI C20 C19 single 1.524 0.020
SWI H20 C20 single 1.099 0.020
SWI H351 C35 single 1.059 0.020
SWI H352 C35 single 1.059 0.020
SWI H353 C35 single 1.059 0.020
SWI O6 C19 single 1.432 0.020
SWI C19 C18 single 1.524 0.020
SWI H19 C19 single 1.099 0.020
SWI HO6 O6 single 0.967 0.020
SWI C18 C17 single 1.524 0.020
SWI H181 C18 single 1.092 0.020
SWI H182 C18 single 1.092 0.020
SWI O5 C17 single 1.432 0.020
SWI C17 C16 single 1.524 0.020
SWI H17 C17 single 1.099 0.020
SWI HO5 O5 single 0.967 0.020
SWI C34 C16 single 1.524 0.020
SWI C16 C15 single 1.524 0.020
SWI H16 C16 single 1.099 0.020
SWI H341 C34 single 1.059 0.020
SWI H342 C34 single 1.059 0.020
SWI H343 C34 single 1.059 0.020
SWI O4 C15 single 1.426 0.020
SWI C15 C14 single 1.524 0.020
SWI H15 C15 single 1.099 0.020
SWI C38 O4 single 1.426 0.020
SWI H381 C38 single 1.059 0.020
SWI H382 C38 single 1.059 0.020
SWI H383 C38 single 1.059 0.020
SWI C14 C13 single 1.524 0.020
SWI H141 C14 single 1.092 0.020
SWI H142 C14 single 1.092 0.020
SWI C13 C12 single 1.524 0.020
SWI C13 O3 single 1.426 0.020
SWI H13 C13 single 1.099 0.020
SWI C12 C11 single 1.510 0.020
SWI H121 C12 single 1.092 0.020
SWI H122 C12 single 1.092 0.020
SWI C11 C10 double 1.330 0.020
SWI H11 C11 single 1.077 0.020
SWI C10 C9 single 1.510 0.020
SWI H10 C10 single 1.077 0.020
SWI O3 C9 single 1.426 0.020
SWI C9 C8 single 1.524 0.020
SWI H9 C9 single 1.099 0.020
SWI C8 C7 single 1.524 0.020
SWI H81 C8 single 1.092 0.020
SWI H82 C8 single 1.092 0.020
SWI O2 C7 single 1.432 0.020
SWI C7 C6 single 1.524 0.020
SWI H7 C7 single 1.099 0.020
SWI HO2 O2 single 0.967 0.020
SWI C6 C5 single 1.510 0.020
SWI H61A C6 single 1.092 0.020
SWI H62A C6 single 1.092 0.020
SWI C5 C4 double 1.340 0.020
SWI H5 C5 single 1.077 0.020
SWI C33 C4 single 1.500 0.020
SWI C4 C3 single 1.475 0.020
SWI H331 C33 single 1.059 0.020
SWI H332 C33 single 1.059 0.020
SWI H333 C33 single 1.059 0.020
SWI C3 C2 double 1.330 0.020
SWI H3 C3 single 1.077 0.020
SWI C2 C1 single 1.475 0.020
SWI H2 C2 single 1.077 0.020
SWI C1 O1 deloc 1.220 0.020
SWI O17 C1 deloc 1.454 0.020
SWI C41 C42 double 1.330 0.020
SWI H41 C41 single 1.077 0.020
SWI C42 C43 single 1.475 0.020
SWI H42 C42 single 1.077 0.020
SWI C72 C43 single 1.500 0.020
SWI C43 C44 double 1.340 0.020
SWI H721 C72 single 1.059 0.020
SWI H722 C72 single 1.059 0.020
SWI H723 C72 single 1.059 0.020
SWI C44 C45 single 1.510 0.020
SWI H44 C44 single 1.077 0.020
SWI C45 C46 single 1.524 0.020
SWI H451 C45 single 1.092 0.020
SWI H452 C45 single 1.092 0.020
SWI O12 C46 single 1.432 0.020
SWI C46 C47 single 1.524 0.020
SWI H46 C46 single 1.099 0.020
SWI HO12 O12 single 0.967 0.020
SWI C47 C48 single 1.524 0.020
SWI H471 C47 single 1.092 0.020
SWI H472 C47 single 1.092 0.020
SWI C48 O13 single 1.426 0.020
SWI C48 C49 single 1.510 0.020
SWI H48 C48 single 1.099 0.020
SWI O13 C52 single 1.426 0.020
SWI C51 C52 single 1.524 0.020
SWI C52 C53 single 1.524 0.020
SWI H52 C52 single 1.099 0.020
SWI C50 C51 single 1.510 0.020
SWI H511 C51 single 1.092 0.020
SWI H512 C51 single 1.092 0.020
SWI C49 C50 double 1.330 0.020
SWI H50 C50 single 1.077 0.020
SWI H49 C49 single 1.077 0.020
SWI C53 C54 single 1.524 0.020
SWI H531 C53 single 1.092 0.020
SWI H532 C53 single 1.092 0.020
SWI O14 C54 single 1.426 0.020
SWI C54 C55 single 1.524 0.020
SWI H54 C54 single 1.099 0.020
SWI C77 O14 single 1.426 0.020
SWI H771 C77 single 1.059 0.020
SWI H772 C77 single 1.059 0.020
SWI H773 C77 single 1.059 0.020
SWI C73 C55 single 1.524 0.020
SWI C55 C56 single 1.524 0.020
SWI H55 C55 single 1.099 0.020
SWI H731 C73 single 1.059 0.020
SWI H732 C73 single 1.059 0.020
SWI H733 C73 single 1.059 0.020
SWI O15 C56 single 1.432 0.020
SWI C56 C57 single 1.524 0.020
SWI H56 C56 single 1.099 0.020
SWI HO15 O15 single 0.967 0.020
SWI C57 C58 single 1.524 0.020
SWI H571 C57 single 1.092 0.020
SWI H572 C57 single 1.092 0.020
SWI O16 C58 single 1.432 0.020
SWI C58 C59 single 1.524 0.020
SWI H58 C58 single 1.099 0.020
SWI HO16 O16 single 0.967 0.020
SWI C74 C59 single 1.524 0.020
SWI C59 C60 single 1.524 0.020
SWI H59 C59 single 1.099 0.020
SWI H741 C74 single 1.059 0.020
SWI H742 C74 single 1.059 0.020
SWI H743 C74 single 1.059 0.020
SWI C60 O17 single 1.426 0.020
SWI C61 C60 single 1.524 0.020
SWI H60 C60 single 1.099 0.020
SWI C75 C61 single 1.524 0.020
SWI C62 C61 single 1.524 0.020
SWI H61 C61 single 1.099 0.020
SWI H751 C75 single 1.059 0.020
SWI H752 C75 single 1.059 0.020
SWI H753 C75 single 1.059 0.020
SWI O18 C62 single 1.432 0.020
SWI C63 C62 single 1.524 0.020
SWI H62 C62 single 1.099 0.020
SWI HO18 O18 single 0.967 0.020
SWI C76 C63 single 1.524 0.020
SWI C64 C63 single 1.524 0.020
SWI H63 C63 single 1.099 0.020
SWI H761 C76 single 1.059 0.020
SWI H762 C76 single 1.059 0.020
SWI H763 C76 single 1.059 0.020
SWI C65 C64 single 1.524 0.020
SWI H641 C64 single 1.092 0.020
SWI H642 C64 single 1.092 0.020
SWI C66 C65 single 1.524 0.020
SWI H651 C65 single 1.092 0.020
SWI H652 C65 single 1.092 0.020
SWI C66 O19 single 1.426 0.020
SWI C67 C66 single 1.524 0.020
SWI H66 C66 single 1.099 0.020
SWI O19 C70 single 1.426 0.020
SWI C71 C70 single 1.524 0.020
SWI C70 C69 single 1.524 0.020
SWI H70 C70 single 1.099 0.020
SWI H711 C71 single 1.059 0.020
SWI H712 C71 single 1.059 0.020
SWI H713 C71 single 1.059 0.020
SWI C69 C68 single 1.524 0.020
SWI H691 C69 single 1.092 0.020
SWI H692 C69 single 1.092 0.020
SWI C68 C67 single 1.524 0.020
SWI O20 C68 single 1.426 0.020
SWI H68 C68 single 1.099 0.020
SWI H671 C67 single 1.092 0.020
SWI H672 C67 single 1.092 0.020
SWI C78 O20 single 1.426 0.020
SWI H781 C78 single 1.059 0.020
SWI H782 C78 single 1.059 0.020
SWI H783 C78 single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
SWI O1 C1 O17 119.000 3.000
SWI O1 C1 C2 120.500 3.000
SWI O17 C1 C2 120.000 3.000
SWI C1 O17 C60 111.800 3.000
SWI O17 C60 H60 109.470 3.000
SWI O17 C60 C61 109.470 3.000
SWI O17 C60 C59 109.470 3.000
SWI H60 C60 C61 108.340 3.000
SWI H60 C60 C59 108.340 3.000
SWI C61 C60 C59 111.000 3.000
SWI C60 C61 H61 108.340 3.000
SWI C60 C61 C62 111.000 3.000
SWI C60 C61 C75 111.000 3.000
SWI H61 C61 C62 108.340 3.000
SWI H61 C61 C75 108.340 3.000
SWI C62 C61 C75 111.000 3.000
SWI C61 C62 H62 108.340 3.000
SWI C61 C62 C63 111.000 3.000
SWI C61 C62 O18 109.470 3.000
SWI H62 C62 C63 108.340 3.000
SWI H62 C62 O18 109.470 3.000
SWI C63 C62 O18 109.470 3.000
SWI C62 C63 H63 108.340 3.000
SWI C62 C63 C64 111.000 3.000
SWI C62 C63 C76 111.000 3.000
SWI H63 C63 C64 108.340 3.000
SWI H63 C63 C76 108.340 3.000
SWI C64 C63 C76 111.000 3.000
SWI C63 C64 H641 109.470 3.000
SWI C63 C64 H642 109.470 3.000
SWI C63 C64 C65 111.000 3.000
SWI H641 C64 H642 107.900 3.000
SWI H641 C64 C65 109.470 3.000
SWI H642 C64 C65 109.470 3.000
SWI C64 C65 H651 109.470 3.000
SWI C64 C65 H652 109.470 3.000
SWI C64 C65 C66 111.000 3.000
SWI H651 C65 H652 107.900 3.000
SWI H651 C65 C66 109.470 3.000
SWI H652 C65 C66 109.470 3.000
SWI C65 C66 H66 108.340 3.000
SWI C65 C66 C67 109.470 3.000
SWI C65 C66 O19 109.470 3.000
SWI H66 C66 C67 108.340 3.000
SWI H66 C66 O19 109.470 3.000
SWI C67 C66 O19 109.470 3.000
SWI C66 C67 H671 109.470 3.000
SWI C66 C67 H672 109.470 3.000
SWI C66 C67 C68 111.000 3.000
SWI H671 C67 H672 107.900 3.000
SWI H671 C67 C68 109.470 3.000
SWI H672 C67 C68 109.470 3.000
SWI C67 C68 H68 108.340 3.000
SWI C67 C68 O20 109.470 3.000
SWI C67 C68 C69 109.470 3.000
SWI H68 C68 O20 109.470 3.000
SWI H68 C68 C69 108.340 3.000
SWI O20 C68 C69 109.470 3.000
SWI C68 O20 C78 111.800 3.000
SWI O20 C78 H783 109.470 3.000
SWI O20 C78 H782 109.470 3.000
SWI O20 C78 H781 109.470 3.000
SWI H783 C78 H782 109.470 3.000
SWI H783 C78 H781 109.470 3.000
SWI H782 C78 H781 109.470 3.000
SWI C68 C69 H691 109.470 3.000
SWI C68 C69 H692 109.470 3.000
SWI C68 C69 C70 111.000 3.000
SWI H691 C69 H692 107.900 3.000
SWI H691 C69 C70 109.470 3.000
SWI H692 C69 C70 109.470 3.000
SWI C69 C70 H70 108.340 3.000
SWI C69 C70 C71 111.000 3.000
SWI C69 C70 O19 109.470 3.000
SWI H70 C70 C71 108.340 3.000
SWI H70 C70 O19 109.470 3.000
SWI C71 C70 O19 109.470 3.000
SWI C70 C71 H713 109.470 3.000
SWI C70 C71 H712 109.470 3.000
SWI C70 C71 H711 109.470 3.000
SWI H713 C71 H712 109.470 3.000
SWI H713 C71 H711 109.470 3.000
SWI H712 C71 H711 109.470 3.000
SWI C70 O19 C66 111.800 3.000
SWI C63 C76 H763 109.470 3.000
SWI C63 C76 H762 109.470 3.000
SWI C63 C76 H761 109.470 3.000
SWI H763 C76 H762 109.470 3.000
SWI H763 C76 H761 109.470 3.000
SWI H762 C76 H761 109.470 3.000
SWI C62 O18 HO18 109.470 3.000
SWI C61 C75 H753 109.470 3.000
SWI C61 C75 H752 109.470 3.000
SWI C61 C75 H751 109.470 3.000
SWI H753 C75 H752 109.470 3.000
SWI H753 C75 H751 109.470 3.000
SWI H752 C75 H751 109.470 3.000
SWI C60 C59 H59 108.340 3.000
SWI C60 C59 C74 111.000 3.000
SWI C60 C59 C58 111.000 3.000
SWI H59 C59 C74 108.340 3.000
SWI H59 C59 C58 108.340 3.000
SWI C74 C59 C58 111.000 3.000
SWI C59 C74 H743 109.470 3.000
SWI C59 C74 H742 109.470 3.000
SWI C59 C74 H741 109.470 3.000
SWI H743 C74 H742 109.470 3.000
SWI H743 C74 H741 109.470 3.000
SWI H742 C74 H741 109.470 3.000
SWI C59 C58 H58 108.340 3.000
SWI C59 C58 O16 109.470 3.000
SWI C59 C58 C57 111.000 3.000
SWI H58 C58 O16 109.470 3.000
SWI H58 C58 C57 108.340 3.000
SWI O16 C58 C57 109.470 3.000
SWI C58 O16 HO16 109.470 3.000
SWI C58 C57 H571 109.470 3.000
SWI C58 C57 H572 109.470 3.000
SWI C58 C57 C56 111.000 3.000
SWI H571 C57 H572 107.900 3.000
SWI H571 C57 C56 109.470 3.000
SWI H572 C57 C56 109.470 3.000
SWI C57 C56 H56 108.340 3.000
SWI C57 C56 O15 109.470 3.000
SWI C57 C56 C55 111.000 3.000
SWI H56 C56 O15 109.470 3.000
SWI H56 C56 C55 108.340 3.000
SWI O15 C56 C55 109.470 3.000
SWI C56 O15 HO15 109.470 3.000
SWI C56 C55 H55 108.340 3.000
SWI C56 C55 C73 111.000 3.000
SWI C56 C55 C54 111.000 3.000
SWI H55 C55 C73 108.340 3.000
SWI H55 C55 C54 108.340 3.000
SWI C73 C55 C54 111.000 3.000
SWI C55 C73 H733 109.470 3.000
SWI C55 C73 H732 109.470 3.000
SWI C55 C73 H731 109.470 3.000
SWI H733 C73 H732 109.470 3.000
SWI H733 C73 H731 109.470 3.000
SWI H732 C73 H731 109.470 3.000
SWI C55 C54 H54 108.340 3.000
SWI C55 C54 O14 109.470 3.000
SWI C55 C54 C53 111.000 3.000
SWI H54 C54 O14 109.470 3.000
SWI H54 C54 C53 108.340 3.000
SWI O14 C54 C53 109.470 3.000
SWI C54 O14 C77 111.800 3.000
SWI O14 C77 H773 109.470 3.000
SWI O14 C77 H772 109.470 3.000
SWI O14 C77 H771 109.470 3.000
SWI H773 C77 H772 109.470 3.000
SWI H773 C77 H771 109.470 3.000
SWI H772 C77 H771 109.470 3.000
SWI C54 C53 H531 109.470 3.000
SWI C54 C53 H532 109.470 3.000
SWI C54 C53 C52 111.000 3.000
SWI H531 C53 H532 107.900 3.000
SWI H531 C53 C52 109.470 3.000
SWI H532 C53 C52 109.470 3.000
SWI C53 C52 H52 108.340 3.000
SWI C53 C52 O13 109.470 3.000
SWI C53 C52 C51 109.470 3.000
SWI H52 C52 O13 109.470 3.000
SWI H52 C52 C51 108.340 3.000
SWI O13 C52 C51 109.470 3.000
SWI C52 O13 C48 111.800 3.000
SWI C52 C51 H511 109.470 3.000
SWI C52 C51 H512 109.470 3.000
SWI C52 C51 C50 109.470 3.000
SWI H511 C51 H512 107.900 3.000
SWI H511 C51 C50 109.470 3.000
SWI H512 C51 C50 109.470 3.000
SWI C51 C50 H50 120.000 3.000
SWI C51 C50 C49 120.000 3.000
SWI H50 C50 C49 120.000 3.000
SWI C50 C49 H49 120.000 3.000
SWI C50 C49 C48 120.000 3.000
SWI H49 C49 C48 120.000 3.000
SWI C49 C48 H48 108.810 3.000
SWI C49 C48 C47 109.470 3.000
SWI C49 C48 O13 109.500 3.000
SWI H48 C48 C47 108.340 3.000
SWI H48 C48 O13 109.470 3.000
SWI C47 C48 O13 109.470 3.000
SWI C48 C47 H471 109.470 3.000
SWI C48 C47 H472 109.470 3.000
SWI C48 C47 C46 111.000 3.000
SWI H471 C47 H472 107.900 3.000
SWI H471 C47 C46 109.470 3.000
SWI H472 C47 C46 109.470 3.000
SWI C47 C46 H46 108.340 3.000
SWI C47 C46 O12 109.470 3.000
SWI C47 C46 C45 109.470 3.000
SWI H46 C46 O12 109.470 3.000
SWI H46 C46 C45 108.340 3.000
SWI O12 C46 C45 109.470 3.000
SWI C46 O12 HO12 109.470 3.000
SWI C46 C45 H451 109.470 3.000
SWI C46 C45 H452 109.470 3.000
SWI C46 C45 C44 109.470 3.000
SWI H451 C45 H452 107.900 3.000
SWI H451 C45 C44 109.470 3.000
SWI H452 C45 C44 109.470 3.000
SWI C45 C44 H44 120.000 3.000
SWI C45 C44 C43 120.500 3.000
SWI H44 C44 C43 120.000 3.000
SWI C44 C43 C72 120.000 3.000
SWI C44 C43 C42 120.000 3.000
SWI C72 C43 C42 120.000 3.000
SWI C43 C72 H723 109.470 3.000
SWI C43 C72 H722 109.470 3.000
SWI C43 C72 H721 109.470 3.000
SWI H723 C72 H722 109.470 3.000
SWI H723 C72 H721 109.470 3.000
SWI H722 C72 H721 109.470 3.000
SWI C43 C42 H42 120.000 3.000
SWI C43 C42 C41 120.000 3.000
SWI H42 C42 C41 120.000 3.000
SWI C42 C41 H41 120.000 3.000
SWI C42 C41 C40 120.000 3.000
SWI H41 C41 C40 120.000 3.000
SWI C41 C40 O11 120.500 3.000
SWI C41 C40 O7 120.000 3.000
SWI O11 C40 O7 119.000 3.000
SWI C1 C2 H2 120.000 3.000
SWI C1 C2 C3 120.000 3.000
SWI H2 C2 C3 120.000 3.000
SWI C2 C3 H3 120.000 3.000
SWI C2 C3 C4 120.000 3.000
SWI H3 C3 C4 120.000 3.000
SWI C3 C4 C33 120.000 3.000
SWI C3 C4 C5 120.000 3.000
SWI C33 C4 C5 120.000 3.000
SWI C4 C33 H333 109.470 3.000
SWI C4 C33 H332 109.470 3.000
SWI C4 C33 H331 109.470 3.000
SWI H333 C33 H332 109.470 3.000
SWI H333 C33 H331 109.470 3.000
SWI H332 C33 H331 109.470 3.000
SWI C4 C5 H5 120.000 3.000
SWI C4 C5 C6 120.500 3.000
SWI H5 C5 C6 120.000 3.000
SWI C5 C6 H61A 109.470 3.000
SWI C5 C6 H62A 109.470 3.000
SWI C5 C6 C7 109.470 3.000
SWI H61A C6 H62A 107.900 3.000
SWI H61A C6 C7 109.470 3.000
SWI H62A C6 C7 109.470 3.000
SWI C6 C7 H7 108.340 3.000
SWI C6 C7 O2 109.470 3.000
SWI C6 C7 C8 109.470 3.000
SWI H7 C7 O2 109.470 3.000
SWI H7 C7 C8 108.340 3.000
SWI O2 C7 C8 109.470 3.000
SWI C7 O2 HO2 109.470 3.000
SWI C7 C8 H81 109.470 3.000
SWI C7 C8 H82 109.470 3.000
SWI C7 C8 C9 111.000 3.000
SWI H81 C8 H82 107.900 3.000
SWI H81 C8 C9 109.470 3.000
SWI H82 C8 C9 109.470 3.000
SWI C8 C9 H9 108.340 3.000
SWI C8 C9 C10 109.470 3.000
SWI C8 C9 O3 109.470 3.000
SWI H9 C9 C10 108.810 3.000
SWI H9 C9 O3 109.470 3.000
SWI C10 C9 O3 109.500 3.000
SWI C9 C10 H10 120.000 3.000
SWI C9 C10 C11 120.000 3.000
SWI H10 C10 C11 120.000 3.000
SWI C10 C11 H11 120.000 3.000
SWI C10 C11 C12 120.000 3.000
SWI H11 C11 C12 120.000 3.000
SWI C11 C12 H122 109.470 3.000
SWI C11 C12 H121 109.470 3.000
SWI C11 C12 C13 109.470 3.000
SWI H122 C12 H121 107.900 3.000
SWI H122 C12 C13 109.470 3.000
SWI H121 C12 C13 109.470 3.000
SWI C9 O3 C13 111.800 3.000
SWI O3 C13 H13 109.470 3.000
SWI O3 C13 C14 109.470 3.000
SWI O3 C13 C12 109.470 3.000
SWI H13 C13 C14 108.340 3.000
SWI H13 C13 C12 108.340 3.000
SWI C14 C13 C12 109.470 3.000
SWI C13 C14 H141 109.470 3.000
SWI C13 C14 H142 109.470 3.000
SWI C13 C14 C15 111.000 3.000
SWI H141 C14 H142 107.900 3.000
SWI H141 C14 C15 109.470 3.000
SWI H142 C14 C15 109.470 3.000
SWI C14 C15 H15 108.340 3.000
SWI C14 C15 O4 109.470 3.000
SWI C14 C15 C16 111.000 3.000
SWI H15 C15 O4 109.470 3.000
SWI H15 C15 C16 108.340 3.000
SWI O4 C15 C16 109.470 3.000
SWI C15 O4 C38 111.800 3.000
SWI O4 C38 H383 109.470 3.000
SWI O4 C38 H382 109.470 3.000
SWI O4 C38 H381 109.470 3.000
SWI H383 C38 H382 109.470 3.000
SWI H383 C38 H381 109.470 3.000
SWI H382 C38 H381 109.470 3.000
SWI C15 C16 H16 108.340 3.000
SWI C15 C16 C34 111.000 3.000
SWI C15 C16 C17 111.000 3.000
SWI H16 C16 C34 108.340 3.000
SWI H16 C16 C17 108.340 3.000
SWI C34 C16 C17 111.000 3.000
SWI C16 C34 H343 109.470 3.000
SWI C16 C34 H342 109.470 3.000
SWI C16 C34 H341 109.470 3.000
SWI H343 C34 H342 109.470 3.000
SWI H343 C34 H341 109.470 3.000
SWI H342 C34 H341 109.470 3.000
SWI C16 C17 H17 108.340 3.000
SWI C16 C17 O5 109.470 3.000
SWI C16 C17 C18 111.000 3.000
SWI H17 C17 O5 109.470 3.000
SWI H17 C17 C18 108.340 3.000
SWI O5 C17 C18 109.470 3.000
SWI C17 O5 HO5 109.470 3.000
SWI C17 C18 H181 109.470 3.000
SWI C17 C18 H182 109.470 3.000
SWI C17 C18 C19 111.000 3.000
SWI H181 C18 H182 107.900 3.000
SWI H181 C18 C19 109.470 3.000
SWI H182 C18 C19 109.470 3.000
SWI C18 C19 H19 108.340 3.000
SWI C18 C19 O6 109.470 3.000
SWI C18 C19 C20 111.000 3.000
SWI H19 C19 O6 109.470 3.000
SWI H19 C19 C20 108.340 3.000
SWI O6 C19 C20 109.470 3.000
SWI C19 O6 HO6 109.470 3.000
SWI C19 C20 H20 108.340 3.000
SWI C19 C20 C35 111.000 3.000
SWI C19 C20 C21 111.000 3.000
SWI H20 C20 C35 108.340 3.000
SWI H20 C20 C21 108.340 3.000
SWI C35 C20 C21 111.000 3.000
SWI C20 C35 H353 109.470 3.000
SWI C20 C35 H352 109.470 3.000
SWI C20 C35 H351 109.470 3.000
SWI H353 C35 H352 109.470 3.000
SWI H353 C35 H351 109.470 3.000
SWI H352 C35 H351 109.470 3.000
SWI C20 C21 H21 108.340 3.000
SWI C20 C21 O7 109.470 3.000
SWI C20 C21 C22 111.000 3.000
SWI H21 C21 O7 109.470 3.000
SWI H21 C21 C22 108.340 3.000
SWI O7 C21 C22 109.470 3.000
SWI C21 O7 C40 111.800 3.000
SWI C21 C22 H22 108.340 3.000
SWI C21 C22 C36 111.000 3.000
SWI C21 C22 C23 111.000 3.000
SWI H22 C22 C36 108.340 3.000
SWI H22 C22 C23 108.340 3.000
SWI C36 C22 C23 111.000 3.000
SWI C22 C36 H363 109.470 3.000
SWI C22 C36 H362 109.470 3.000
SWI C22 C36 H361 109.470 3.000
SWI H363 C36 H362 109.470 3.000
SWI H363 C36 H361 109.470 3.000
SWI H362 C36 H361 109.470 3.000
SWI C22 C23 H23 108.340 3.000
SWI C22 C23 O8 109.470 3.000
SWI C22 C23 C24 111.000 3.000
SWI H23 C23 O8 109.470 3.000
SWI H23 C23 C24 108.340 3.000
SWI O8 C23 C24 109.470 3.000
SWI C23 O8 HO8 109.470 3.000
SWI C23 C24 H24 108.340 3.000
SWI C23 C24 C37 111.000 3.000
SWI C23 C24 C25 111.000 3.000
SWI H24 C24 C37 108.340 3.000
SWI H24 C24 C25 108.340 3.000
SWI C37 C24 C25 111.000 3.000
SWI C24 C37 H373 109.470 3.000
SWI C24 C37 H372 109.470 3.000
SWI C24 C37 H371 109.470 3.000
SWI H373 C37 H372 109.470 3.000
SWI H373 C37 H371 109.470 3.000
SWI H372 C37 H371 109.470 3.000
SWI C24 C25 H251 109.470 3.000
SWI C24 C25 H252 109.470 3.000
SWI C24 C25 C26 111.000 3.000
SWI H251 C25 H252 107.900 3.000
SWI H251 C25 C26 109.470 3.000
SWI H252 C25 C26 109.470 3.000
SWI C25 C26 H261 109.470 3.000
SWI C25 C26 H262 109.470 3.000
SWI C25 C26 C27 111.000 3.000
SWI H261 C26 H262 107.900 3.000
SWI H261 C26 C27 109.470 3.000
SWI H262 C26 C27 109.470 3.000
SWI C26 C27 H27 108.340 3.000
SWI C26 C27 C28 109.470 3.000
SWI C26 C27 O9 109.470 3.000
SWI H27 C27 C28 108.340 3.000
SWI H27 C27 O9 109.470 3.000
SWI C28 C27 O9 109.470 3.000
SWI C27 C28 H281 109.470 3.000
SWI C27 C28 H282 109.470 3.000
SWI C27 C28 C29 111.000 3.000
SWI H281 C28 H282 107.900 3.000
SWI H281 C28 C29 109.470 3.000
SWI H282 C28 C29 109.470 3.000
SWI C28 C29 H29 108.340 3.000
SWI C28 C29 O10 109.470 3.000
SWI C28 C29 C30 109.470 3.000
SWI H29 C29 O10 109.470 3.000
SWI H29 C29 C30 108.340 3.000
SWI O10 C29 C30 109.470 3.000
SWI C29 O10 C39 111.800 3.000
SWI O10 C39 H393 109.470 3.000
SWI O10 C39 H392 109.470 3.000
SWI O10 C39 H391 109.470 3.000
SWI H393 C39 H392 109.470 3.000
SWI H393 C39 H391 109.470 3.000
SWI H392 C39 H391 109.470 3.000
SWI C29 C30 H301 109.470 3.000
SWI C29 C30 H302 109.470 3.000
SWI C29 C30 C31 111.000 3.000
SWI H301 C30 H302 107.900 3.000
SWI H301 C30 C31 109.470 3.000
SWI H302 C30 C31 109.470 3.000
SWI C30 C31 H31 108.340 3.000
SWI C30 C31 O9 109.470 3.000
SWI C30 C31 C32 111.000 3.000
SWI H31 C31 O9 109.470 3.000
SWI H31 C31 C32 108.340 3.000
SWI O9 C31 C32 109.470 3.000
SWI C31 O9 C27 111.800 3.000
SWI C31 C32 H323 109.470 3.000
SWI C31 C32 H322 109.470 3.000
SWI C31 C32 H321 109.470 3.000
SWI H323 C32 H322 109.470 3.000
SWI H323 C32 H321 109.470 3.000
SWI H322 C32 H321 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
SWI var_1 O1 C1 O17 C60 0.771 20.000 1
SWI var_2 C1 O17 C60 C59 130.438 20.000 1
SWI var_3 O17 C60 C61 C75 -64.819 20.000 3
SWI var_4 C60 C61 C62 O18 31.108 20.000 3
SWI var_5 C61 C62 C63 C76 120.569 20.000 3
SWI var_6 C62 C63 C64 C65 -175.611 20.000 3
SWI var_7 C63 C64 C65 C66 129.187 20.000 3
SWI var_8 C64 C65 C66 C67 161.120 20.000 3
SWI var_9 C65 C66 O19 C70 -60.000 20.000 1
SWI var_10 C65 C66 C67 C68 60.000 20.000 3
SWI var_11 C66 C67 C68 C69 60.000 20.000 3
SWI var_12 C67 C68 O20 C78 100.028 20.000 1
SWI var_13 C68 O20 C78 H781 -179.938 20.000 1
SWI var_14 C67 C68 C69 C70 -60.000 20.000 3
SWI var_15 C68 C69 C70 O19 60.000 20.000 3
SWI var_16 C69 C70 C71 H711 60.267 20.000 3
SWI var_17 C69 C70 O19 C66 -60.000 20.000 1
SWI var_18 C62 C63 C76 H761 -179.942 20.000 3
SWI var_19 C61 C62 O18 HO18 -179.966 20.000 1
SWI var_20 C60 C61 C75 H751 -179.992 20.000 3
SWI var_21 O17 C60 C59 C58 -50.726 20.000 3
SWI var_22 C60 C59 C74 H741 -55.362 20.000 3
SWI var_23 C60 C59 C58 C57 173.943 20.000 3
SWI var_24 C59 C58 O16 HO16 49.658 20.000 1
SWI var_25 C59 C58 C57 C56 -50.966 20.000 3
SWI var_26 C58 C57 C56 C55 -172.712 20.000 3
SWI var_27 C57 C56 O15 HO15 56.697 20.000 1
SWI var_28 C57 C56 C55 C54 176.261 20.000 3
SWI var_29 C56 C55 C73 H731 60.008 20.000 3
SWI var_30 C56 C55 C54 C53 -158.828 20.000 3
SWI var_31 C55 C54 O14 C77 -151.755 20.000 1
SWI var_32 C54 O14 C77 H771 179.999 20.000 1
SWI var_33 C55 C54 C53 C52 71.431 20.000 3
SWI var_34 C54 C53 C52 C51 -172.300 20.000 3
SWI var_35 C53 C52 O13 C48 180.000 20.000 1
SWI var_36 C53 C52 C51 C50 -150.000 20.000 3
SWI var_37 C52 C51 C50 C49 0.000 20.000 1
SWI var_38 C51 C50 C49 C48 30.000 20.000 1
SWI var_39 C50 C49 C48 C47 -150.000 20.000 1
SWI var_40 C49 C48 O13 C52 -30.000 20.000 1
SWI var_41 C49 C48 C47 C46 -142.890 20.000 3
SWI var_42 C48 C47 C46 C45 -135.051 20.000 3
SWI var_43 C47 C46 O12 HO12 47.603 20.000 1
SWI var_44 C47 C46 C45 C44 -83.177 20.000 3
SWI var_45 C46 C45 C44 C43 103.192 20.000 1
SWI CONST_1 C45 C44 C43 C42 22.061 0.000 0
SWI var_46 C44 C43 C72 H721 8.160 20.000 1
SWI var_47 C44 C43 C42 C41 148.363 20.000 1
SWI CONST_2 C43 C42 C41 C40 -177.810 0.000 0
SWI var_48 C42 C41 C40 O11 0.582 20.000 1
SWI var_49 C41 C40 O7 C21 -171.359 20.000 1
SWI var_50 O1 C1 C2 C3 -171.216 20.000 1
SWI CONST_3 C1 C2 C3 C4 176.994 0.000 0
SWI var_51 C2 C3 C4 C5 -35.190 20.000 1
SWI var_52 C3 C4 C33 H331 -6.462 20.000 1
SWI CONST_4 C3 C4 C5 C6 179.930 0.000 0
SWI var_53 C4 C5 C6 C7 -111.030 20.000 1
SWI var_54 C5 C6 C7 C8 69.465 20.000 3
SWI var_55 C6 C7 O2 HO2 50.476 20.000 1
SWI var_56 C6 C7 C8 C9 176.439 20.000 3
SWI var_57 C7 C8 C9 O3 61.561 20.000 3
SWI var_58 C8 C9 C10 C11 -120.000 20.000 1
SWI var_59 C9 C10 C11 C12 0.000 20.000 1
SWI var_60 C10 C11 C12 C13 60.000 20.000 1
SWI var_61 C8 C9 O3 C13 90.000 20.000 1
SWI var_62 C9 O3 C13 C14 180.000 20.000 1
SWI var_63 O3 C13 C12 C11 -90.000 20.000 3
SWI var_64 O3 C13 C14 C15 59.473 20.000 3
SWI var_65 C13 C14 C15 C16 81.611 20.000 3
SWI var_66 C14 C15 O4 C38 76.112 20.000 1
SWI var_67 C15 O4 C38 H381 179.971 20.000 1
SWI var_68 C14 C15 C16 C17 -159.749 20.000 3
SWI var_69 C15 C16 C34 H341 -56.665 20.000 3
SWI var_70 C15 C16 C17 C18 177.720 20.000 3
SWI var_71 C16 C17 O5 HO5 -56.810 20.000 1
SWI var_72 C16 C17 C18 C19 -167.356 20.000 3
SWI var_73 C17 C18 C19 C20 -57.886 20.000 3
SWI var_74 C18 C19 O6 HO6 -53.498 20.000 1
SWI var_75 C18 C19 C20 C21 -179.509 20.000 3
SWI var_76 C19 C20 C35 H351 59.436 20.000 3
SWI var_77 C19 C20 C21 C22 -177.319 20.000 3
SWI var_78 C20 C21 O7 C40 143.296 20.000 1
SWI var_79 C20 C21 C22 C23 3.382 20.000 3
SWI var_80 C21 C22 C36 H361 -179.997 20.000 3
SWI var_81 C21 C22 C23 C24 -170.823 20.000 3
SWI var_82 C22 C23 O8 HO8 179.983 20.000 1
SWI var_83 C22 C23 C24 C25 102.833 20.000 3
SWI var_84 C23 C24 C37 H371 179.973 20.000 3
SWI var_85 C23 C24 C25 C26 139.277 20.000 3
SWI var_86 C24 C25 C26 C27 -158.521 20.000 3
SWI var_87 C25 C26 C27 C28 -177.736 20.000 3
SWI var_88 C26 C27 O9 C31 -60.000 20.000 1
SWI var_89 C26 C27 C28 C29 60.000 20.000 3
SWI var_90 C27 C28 C29 C30 60.000 20.000 3
SWI var_91 C28 C29 O10 C39 -17.912 20.000 1
SWI var_92 C29 O10 C39 H391 179.984 20.000 1
SWI var_93 C28 C29 C30 C31 -60.000 20.000 3
SWI var_94 C29 C30 C31 C32 180.000 20.000 3
SWI var_95 C30 C31 O9 C27 -60.000 20.000 1
SWI var_96 C30 C31 C32 H321 56.702 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
SWI chir_01 C21 O7 C22 C20 positiv
SWI chir_02 C22 C21 C23 C36 positiv
SWI chir_03 C23 C22 C24 O8 positiv
SWI chir_04 C24 C23 C25 C37 positiv
SWI chir_05 C27 C26 O9 C28 positiv
SWI chir_06 C31 O9 C32 C30 negativ
SWI chir_07 C29 C30 O10 C28 negativ
SWI chir_08 C20 C21 C35 C19 negativ
SWI chir_09 C19 C20 O6 C18 positiv
SWI chir_10 C17 C18 O5 C16 positiv
SWI chir_11 C16 C17 C34 C15 positiv
SWI chir_12 C15 C16 O4 C14 negativ
SWI chir_13 C13 C14 C12 O3 positiv
SWI chir_14 C9 C10 O3 C8 positiv
SWI chir_15 C7 C8 O2 C6 negativ
SWI chir_16 C46 C45 O12 C47 negativ
SWI chir_17 C48 C47 O13 C49 negativ
SWI chir_18 C52 O13 C51 C53 negativ
SWI chir_19 C54 C53 O14 C55 positiv
SWI chir_20 C55 C54 C73 C56 negativ
SWI chir_21 C56 C55 O15 C57 negativ
SWI chir_22 C58 C57 O16 C59 negativ
SWI chir_23 C59 C58 C74 C60 positiv
SWI chir_24 C60 C59 O17 C61 positiv
SWI chir_25 C61 C60 C75 C62 negativ
SWI chir_26 C62 C61 O18 C63 negativ
SWI chir_27 C63 C62 C76 C64 positiv
SWI chir_28 C66 C65 O19 C67 positiv
SWI chir_29 C70 O19 C71 C69 negativ
SWI chir_30 C68 C69 C67 O20 positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
SWI plan-1 C40 0.020
SWI plan-1 O11 0.020
SWI plan-1 O7 0.020
SWI plan-1 C41 0.020
SWI plan-1 H41 0.020
SWI plan-2 C11 0.020
SWI plan-2 C12 0.020
SWI plan-2 C10 0.020
SWI plan-2 H11 0.020
SWI plan-2 H10 0.020
SWI plan-3 C10 0.020
SWI plan-3 C11 0.020
SWI plan-3 C9 0.020
SWI plan-3 H10 0.020
SWI plan-3 H11 0.020
SWI plan-4 C5 0.020
SWI plan-4 C6 0.020
SWI plan-4 C4 0.020
SWI plan-4 H5 0.020
SWI plan-4 C33 0.020
SWI plan-4 C3 0.020
SWI plan-4 H3 0.020
SWI plan-5 C3 0.020
SWI plan-5 C4 0.020
SWI plan-5 C2 0.020
SWI plan-5 H3 0.020
SWI plan-5 C1 0.020
SWI plan-5 H2 0.020
SWI plan-6 C1 0.020
SWI plan-6 C2 0.020
SWI plan-6 O1 0.020
SWI plan-6 O17 0.020
SWI plan-6 H2 0.020
SWI plan-7 C41 0.020
SWI plan-7 C40 0.020
SWI plan-7 C42 0.020
SWI plan-7 H41 0.020
SWI plan-7 C43 0.020
SWI plan-7 H42 0.020
SWI plan-8 C43 0.020
SWI plan-8 C42 0.020
SWI plan-8 C72 0.020
SWI plan-8 C44 0.020
SWI plan-8 C45 0.020
SWI plan-8 H44 0.020
SWI plan-8 H42 0.020
SWI plan-9 C50 0.020
SWI plan-9 C51 0.020
SWI plan-9 C49 0.020
SWI plan-9 H50 0.020
SWI plan-9 H49 0.020
SWI plan-10 C49 0.020
SWI plan-10 C48 0.020
SWI plan-10 C50 0.020
SWI plan-10 H49 0.020
SWI plan-10 H50 0.020
# ------------------------------------------------------
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