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-3.624914795 H 839 1.225757176 -3.434311173 -4.255529122 H 840 2.752190402 -3.658110622 -4.159155792 OW 841 -1.701304531 3.077969876 9.581306722 H 843 -0.8184794443 3.426284615 9.310620104 H 844 -1.857537007 3.681586259 10.353123326 OW 845 -3.373554162 -0.5135353352E-01 4.844120369 H 847 -3.626219375 0.9085176078 4.712512864 H 848 -2.597491391 0.7580181672E-01 5.433915441 OW 849 -9.008946765 2.422888748 -9.164239019 H 851 -8.793481869 1.521483577 -9.476353845 H 852 -9.887395188 2.546023400 -9.549703138 OW 853 -9.086478038 -5.542057261 -5.167105230 H 855 -8.792625605 -6.019812337 -5.959368570 H 856 -8.217529206 -5.302883230 -4.759165617 OW 857 -1.416467282 7.420562236 -2.327960396 H 859 -1.662230049 6.985747984 -3.168378366 H 860 -1.240365933 8.348148507 -2.574075669 OW 861 3.401237111 -1.612959159 9.058216841 H 863 3.352324147 -1.020205072 9.824997004 H 864 2.489943645 -1.558708930 8.640881146 OW 865 5.743417159 3.653726416 -5.509859044 H 867 5.549011570 2.695710315 -5.498869070 H 868 4.973513960 4.001546143 -5.986925080 OW 869 0.1522706064E-01 4.809135541 1.490892541 H 871 0.4122557994 4.456471402 2.310384378 H 872 0.7461340967 5.285423592 1.020424162 OW 873 3.085088036 6.591600693 6.207356550 H 875 3.091648825 7.403549774 5.669170872 H 876 2.989843241 6.942137268 7.118424446 OW 877 -6.754557251 -7.095925012 -2.392839990 H 879 -7.236913464 -7.948072523 -2.410412532 H 880 -6.995368831 -6.754808929 -1.502433605 OW 881 -4.680281612 5.033876360 1.920407948 H 883 -3.793169096 5.001776707 1.467686401 H 884 -4.831976180 5.978474308 2.198278595 OW 885 0.4325523424 -0.9335471528E-01 2.867900699 H 887 0.2165282881 0.8727127584 2.779078930 H 888 0.6683876683 -0.3844098442 1.978031494 OW 889 8.169130748 9.585069895 -2.813004670 H 891 7.468121680 9.004930439 -2.406060670 H 892 8.683649175 8.891428535 -3.247508842 OW 893 6.884493152 -8.256523487 -0.1662197312 H 895 7.697176723 -8.624874922 -0.5674894317 H 896 7.151938778 -8.287914495 0.7905130296 OW 897 -2.100452452 -7.867333133 6.885312444 H 899 -2.593899907 -7.161148836 7.360839369 H 900 -2.760881027 -8.221830632 6.255147349 OW 901 0.4540030579 2.727777395 -4.178204362 H 903 -0.4689102649 2.472776368 -3.998130825 H 904 0.8298558283 2.667225431 -3.263016731 OW 905 -7.569729357 -3.476692708 -6.953920999 H 907 -6.993272608 -3.969270986 -7.559477228 H 908 -7.255036469 -3.761266389 -6.058564575 OW 909 -7.187749839 -8.895390945 -5.997403279 H 911 -6.638160853 -8.360465723 -5.388105998 H 912 -8.097471020 -8.795903686 -5.639360485 OW 913 8.663688076 3.424035165 6.490070416 H 915 8.417582835 3.168281986 7.392639758 H 916 8.053708632 4.127853362 6.199717177 OW 917 -7.195838237 -6.438969959 -8.485816042 H 919 -7.471831120 -6.695244933 -9.389795619 H 920 -7.731515536 -7.000356200 -7.880774659 OW 921 -9.551300526 8.458682426 3.340653172 H 923 -9.127265325 8.936403016 2.594063535 H 924 -9.515850729 7.556404944 3.026401127 OW 925 -5.541510223 -3.720863503 -0.5361460448 H 927 -6.101510411 -4.398487240 -0.7652878363E-01 H 928 -5.036681884 -3.336599838 0.1933426657 OW 929 -4.184145172 4.553046629 -8.929612942 H 931 -4.732878514 4.020802360 -9.556067092 H 932 -4.228249143 3.994450550 -8.127373319 OW 933 7.117301202 6.029785253 -4.184708065 H 935 6.523930450 6.414406334 -3.527913692 H 936 6.644898497 5.222604232 -4.518269902 OW 937 -4.851947888 0.6513086678 -4.810653563 H 939 -5.666731556 0.5489289611 -5.335411611 H 940 -4.176631326 0.1640903796 -5.318402616 OW 941 6.488870157 -2.497077916 0.9823112268 H 943 5.521233786 -2.341843819 0.9210283338 H 944 6.808571111 -1.575497581 1.074349784 OW 945 1.077856061 8.030939189 7.672279049 H 947 1.264382049 8.930010685 7.975954344 H 948 0.1186797920 7.988490098 7.688740071 OW 949 9.153362371 -2.627357971 2.564000578 H 951 8.377175137 -2.893955299 2.000511402 H 952 9.256195174 -1.656461286 2.468003512 OW 953 8.059416036 -6.384365881 -2.221628368 H 955 7.523140304 -7.006816918 -2.743421509 H 956 7.361010821 -5.751356168 -1.927344181 OW 957 -9.701304257 2.194712483 -1.144582140 H 959 -10.404692060 2.276343378 -1.823539287 H 960 -9.146963648 2.988213000 -1.360335814 OW 961 -3.117046059 3.841306147 -6.110264997 H 963 -4.065156076 3.924963701 -6.305355160 H 964 -2.901942060 2.999495571 -6.589265298 OW 965 0.4337326506 0.6852499686E-01 -4.939931352 H 967 -0.5488832551 0.2718392984E-01 -4.845845539 H 968 0.7611660517 0.7263623012 -4.280497537 OW 969 -4.227611021 -5.651412802 -2.187475874 H 971 -3.674348298 -6.329580853 -1.759963127 H 972 -4.625968012 -5.250059431 -1.388959611 OW 973 8.452380348 -6.098899537 6.839318411 H 975 7.619830957 -5.608550230 7.106304975 H 976 8.870623593 -5.432353280 6.257329319 OW 977 -6.215301979 7.380550530 -6.038676475 H 979 -7.171063283 7.136230075 -6.054021009 H 980 -5.716422188 6.524688808 -6.047882032 OW 981 -6.309726783 -0.3590626505 1.935179770 H 983 -5.630263455 -0.2286577190 1.237771005 H 984 -6.467401435 0.5356680369 2.296767490 OW 985 -6.287724640 1.290008456 4.997457672 H 987 -5.916748691 2.058987957 5.469319770 H 988 -5.821259723 1.397151513 4.136590510 OW 989 3.782948778 -7.531410556 4.952376572 H 991 3.979660895 -7.476642402 4.006228832 H 992 2.973348027 -8.054042048 5.022187213 OW 993 1.730471732 3.812246172 6.638773846 H 995 2.076578922 4.657680491 6.293044744 H 996 2.546261544 3.311414545 6.855704067 OW 997 2.471658003 -2.239131499 3.074642047 H 999 2.093885803 -1.388426469 3.399863772 H 1000 3.100476652 -2.038763050 2.364207996 OW 1001 -3.563262337 2.024779916 -1.066178582 H 1003 -2.937889561 2.516145343 -1.657179264 H 1004 -3.790191836 2.728672640 -0.4308380751 OW 1005 -8.189472240 8.184326797 -3.867981250 H 1007 -8.435452294 8.617651096 -4.702724179 H 1008 -8.833346595 7.468978631 -3.927578794 OW 1009 -4.921077757 -7.540499381 -4.671734837 H 1011 -4.747659487 -6.836453410 -3.995791715 H 1012 -5.051923848 -8.330897599 -4.088709546 OW 1013 5.411419245 -7.170283816 8.039061083 H 1015 5.594445250 -6.711441467 8.891017276 H 1016 5.250940683 -6.384809199 7.451917957 OW 1017 9.215404575 -2.956322088 8.056924010 H 1019 9.838182374 -2.953173343 7.310799528 H 1020 9.835937260 -3.248911083 8.764080943 OW 1021 -9.518502475 -4.086514671 -9.311167723 H 1023 -9.013077023 -3.690809108 -8.571889759 H 1024 -9.113307800 -4.972948463 -9.442891757 ENDS POTE SPEC CD CORE 2.0 112.4 MG CORE 2.0 24.3 CA CORE 2.0 40.0 C CORE 1.135 12.0 O CORE 0.587 16.0 O SHEL -1.632 0.0 OW CORE 1.250 16.0 OW SHEL -2.050 0.00 H CORE 0.4000 1.008 ENDS ends check maxi 200 maxu 10 stop slab coord ow core hw core 1.2 dipole start stop