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!MSI archive 3
PBC=OFF
Created by gtk_Dismol
!DATE Tue Jul 11 11:23:30 2000
La 0.000000089 0.609756827 0.000000119 CORE 1 la La 3.0000 1
O1 1.717034340 -1.404943109 -0.380341411 CORE 1 o O -0.8400 2
O1 -1.717034578 -1.404943109 0.380341649 CORE 1 o O -0.8400 3
O2 -1.590991020 1.978848219 1.783354521 CORE 1 o O -0.8200 4
O2 1.590990782 1.978848219 -1.783354282 CORE 1 o O -0.8200 5
O1 1.657934904 0.970500827 2.079887390 CORE 1 o O -0.8400 6
O1 -1.657934904 0.970500827 -2.079887390 CORE 1 o O -0.8400 7
S 2.833667755 -2.262621880 -0.021493673 CORE 18 s S 1.3600 18
S -2.833667994 -2.262621880 0.021493793 CORE 19 s S 1.3600 19
H -2.466117859 1.644472837 2.065937996 CORE 10 h H 0.4100 10
H -1.638217926 2.902885914 2.098194599 CORE 14 h H 0.4100 14
H 2.466117859 1.644472837 -2.065937996 CORE 11 h H 0.4100 11
H 1.638217688 2.902885914 -2.098194599 CORE 15 h H 0.4100 15
S 1.233126044 0.081869721 3.134661674 CORE 12 s S 1.3600 12
S -1.233125925 0.081869721 -3.134661674 CORE 13 s S 1.3600 13
O1 2.502272606 -3.047226906 1.147499561 CORE 14 o O -0.8400 34
O1 3.981321335 -1.442512751 0.295644760 CORE 16 o O -0.8400 36
O1 3.111513138 -3.127166748 -1.145080328 CORE 16 o O -0.8400 46
O1 -2.502272844 -3.047226906 -1.147499442 CORE 15 o O -0.8400 35
O1 -3.981321573 -1.442512751 -0.295644641 CORE 17 o O -0.8400 37
O1 -3.111513138 -3.127166748 1.145080566 CORE 17 o O -0.8400 47
O1 2.301410198 -0.823366165 3.454752922 CORE 16 o O -0.8400 26
O1 0.901029944 0.861077785 4.290981770 CORE 12 o O -0.8400 32
O1 0.061953396 -0.653069556 2.657665730 CORE 1 o O -0.8400 8
O1 -2.301410198 -0.823366165 -3.454753399 CORE 17 o O -0.8400 27
O1 -0.901029825 0.861077785 -4.290981770 CORE 13 o O -0.8400 33
O1 -0.061953336 -0.653069556 -2.657666206 CORE 1 o O -0.8400 9
end
Ca -1.622051239 -2.390408516 2.999818325 CORE 28 ca Ca 2.0000 28
end
Ca 1.622051001 -2.390408516 -2.999818325 CORE 39 ca Ca 2.0000 29
end
H 0.448348612 4.206163406 1.411655664 CORE 40 h H 0.4100 30
O2 1.282922387 3.736384630 1.206976414 CORE 42 o O -0.8200 22
H 1.507727385 3.372765779 2.077619553 CORE 46 h H 0.4100 16
end
H -0.448348671 4.206163406 -1.411655426 CORE 51 h H 0.4100 31
O2 -1.282922268 3.736384630 -1.206976295 CORE 53 o O -0.8200 23
H -1.507727385 3.372765779 -2.077619553 CORE 57 h H 0.4100 17
end
H -0.759551764 -3.590511799 -1.451990008 CORE 65 h H 0.4100 25
O2 0.149398655 -3.841061115 -1.705662727 CORE 69 o O -0.8200 39
H 0.167544931 -4.773675442 -1.420072317 CORE 67 h H 0.4100 57
end
H 3.444510460 1.432256937 1.721963644 CORE 70 h H 0.4100 20
O2 4.226871490 1.718664885 1.216236353 CORE 74 o O -0.8200 44
H 4.273274422 2.658524513 1.469964743 CORE 72 h H 0.4100 52
end
H -0.850077629 1.391218424 4.558143139 CORE 82 h H 0.4100 42
O2 -1.766494274 1.678683996 4.733806133 CORE 88 o O -0.8200 58
H -1.731636524 2.614564896 4.467250824 CORE 82 h H 0.4100 62
end
O2 -4.226871014 1.718664885 -1.216236234 CORE 95 o O -0.8200 45
H -3.444510460 1.432256937 -1.721963406 CORE 91 h H 0.4100 21
H -4.273273945 2.658524513 -1.469964623 CORE 93 h H 0.4100 53
end
H 0.759551883 -3.590511799 1.451990128 CORE 10 h H 0.4100 24
O2 -0.149398476 -3.841061115 1.705662727 CORE 10 o O -0.8200 38
H -0.167544872 -4.773675442 1.420072556 CORE 10 h H 0.4100 56
end
H -1.087959290 2.715056896 -4.489156246 CORE 11 h H 0.4100 55
O2 -1.029557228 3.682294130 -4.589152336 CORE 11 o O -0.8200 77
H -1.958092451 3.952343225 -4.449419498 CORE 11 h H 0.4100 87
end
O2 1.766494036 1.678683996 -4.733806133 CORE 12 o O -0.8200 59
H 1.731636286 2.614564896 -4.467251301 CORE 12 h H 0.4100 63
H 0.850077748 1.391218424 -4.558143139 CORE 12 h H 0.4100 43
end
Ca -4.027231693 -2.371613264 -2.980931759 CORE 13 ca Ca 2.0000 67
end
H 2.657418728 -4.937438011 1.372563839 CORE 14 h H 0.4100 78
O2 2.639310837 -5.857035637 1.689847469 CORE 146 o O -0.8200 126
H 3.527728558 -6.166109085 1.425499201 CORE 140 h H 0.4100 170
end
H 2.977810383 -4.982982159 -1.380354404 CORE 15 h H 0.4100 85
O2 2.968774319 -5.901260376 -1.703546524 CORE 159 o O -0.8200 139
H 2.078460217 -6.192590714 -1.426877260 CORE 159 h H 0.4100 129
end
O2 -3.834326506 1.655151129 -4.667788029 CORE 16 o O -0.8200 93
H -3.865645647 2.589752197 -4.396674633 CORE 16 h H 0.4100 99
H -4.735095501 1.362688780 -4.427471161 CORE 167 h H 0.4100 117
end
O2 3.834326744 1.655151129 4.667788029 CORE 17 o O -0.8200 92
H 4.735096455 1.362688780 4.427471161 CORE 176 h H 0.4100 116
H 3.865645885 2.589752197 4.396674633 CORE 17 h H 0.4100 98
end
H -2.657418966 -4.937438011 -1.372563601 CORE 18 h H 0.4100 79
O2 -2.639310837 -5.857035637 -1.689847469 CORE 187 o O -0.8200 127
H -3.527728796 -6.166109085 -1.425499082 CORE 181 h H 0.4100 171
end
Ca 4.027231693 -2.371613264 2.980931282 CORE 19 ca Ca 2.0000 66
end
H 1.958092451 3.952343225 4.449419022 CORE 21 h H 0.4100 86
O2 1.029557347 3.682294130 4.589152336 CORE 21 o O -0.8200 76
H 1.087959409 2.715056896 4.489155769 CORE 21 h H 0.4100 54
end
O2 -2.968774319 -5.901260376 1.703546524 CORE 238 o O -0.8200 138
H -2.977810860 -4.982982159 1.380354643 CORE 23 h H 0.4100 84
H -2.078460455 -6.192590714 1.426877499 CORE 238 h H 0.4100 128
end
end
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