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 O                 -2.75932800    0.57765100   -1.16306800
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91
5A,-2566.641388
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91
TS5_6A,-2566.617855,i-831.30
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91
6A,-2566.626586
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91
TS6_7A,-2566.625341,i-47.19
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91
7A,-2566.650918
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107
1B,-3375.920774
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107
TS1-2B,-3375.903085,i-766.80
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 C                 -2.02409600    0.79043200    2.67805100
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 C                 -0.68145800   -0.43387000    4.29678900
 C                 -1.59830600   -0.12543200    5.30940400
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 O                 -2.35799000    0.28670700    0.28138100
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107
2B,-3375.912562
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 H                 -3.96931900    1.33846500   -4.41471800
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 H                 -4.50915000    3.60390300   -3.20141200
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 N                  3.06553900    0.64437000   -0.13269800
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 C                 -2.15484200    1.12343300    2.39696200
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 O                 -2.20091600    0.53990600    0.01235300
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107
TS2_3B,-3375.899327,i-356.42
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107
3B,-3375.932962
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 O                 -0.04055400    0.88839900    2.81769500
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131
4B,-4254.768790
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131
TS4_5B,-4254.752301,i-775.73
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131
5B,-4254.766215
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TS5_6B,-4254.745274,i-387.62
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131
6B,-4254.775315
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107
TS2_3C,-3375.910867,i-30.54
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 O                 -2.36115700    0.71018500    0.23309100
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107
3C,-3375.915826
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107
TS3_4C,-3375.900769,i-84.6
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107
4C,-3375.903355
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 H                 -2.04799200    3.71588900   -3.43586900
 H                 -0.14855200    2.55236200   -4.46674700
 H                 -3.51776100    0.37855400   -1.17077100
 H                  0.63510400    0.41219600   -3.93338500
 N                 -0.35820300    0.03174000   -2.16983400
 N                 -1.42249600   -0.44007200   -0.16540700
 C                 -0.22638400   -0.99924500    0.47889900
 H                 -0.55780600   -1.75561600    1.19404600
 C                  0.67083300   -1.58723500   -0.60250900
 H                  1.62588500   -1.88995600   -0.16800100
 C                  0.92261000   -0.52353400   -1.66489300
 H                  1.51696500    0.29174400   -1.23931000
 H                  0.30827900   -0.19821900    1.00229400
 H                  1.45074800   -0.94762900   -2.52149700
 H                  0.20604300   -2.47293100   -1.05104400
 H                 -2.27946900   -0.38552900    0.37675000
 C                  4.97450600    1.16528200   -0.73533900
 S                  6.50718700    1.04206600   -1.47797800
 N                  4.38376100    0.21545600    0.06420100
 H                  3.45086300    0.56305500    0.50381800
 N                  4.18231900    2.25802400   -0.85523300
 H                  3.30622500    2.22038100   -0.30122500
 C                  4.76829100   -1.07539900    0.40157300
 C                  4.09662800   -1.65169600    1.50252200
 C                  5.71418700   -1.86436300   -0.28246100
 C                  4.36383500   -2.95917000    1.89999400
 H                  3.36782800   -1.05639400    2.04203500
 C                  5.96759900   -3.17188700    0.13890000
 H                  6.24038800   -1.44436300   -1.12806700
 C                  5.30676200   -3.74216800    1.22798400
 H                  5.51643100   -4.75634000    1.54164200
 C                  4.54600900    3.51454300   -1.50052600
 C                  3.32058300    4.10943900   -2.21486700
 C                  5.13883100    4.51948700   -0.49236200
 H                  5.31354100    3.27882300   -2.24465600
 C                  3.65780600    5.45187600   -2.88477900
 H                  2.51330900    4.25932600   -1.48245800
 H                  2.94916900    3.39268600   -2.95739800
 C                  5.47796400    5.85901100   -1.16568900
 H                  4.40754000    4.68541900    0.31210900
 H                  6.03092300    4.08058800   -0.03222500
 C                  4.25683700    6.45327400   -1.88459800
 H                  2.75772600    5.87065900   -3.35184500
 H                  4.37890400    5.27774800   -3.69621700
 H                  5.86273700    6.56473700   -0.41943300
 H                  6.28675300    5.70268100   -1.89382900
 H                  4.53248500    7.38196000   -2.39947600
 H                  3.49325000    6.72110900   -1.13947100
 C                  7.01738100   -3.96695300   -0.59321300
 C                  3.57579400   -3.54714400    3.03824300
 F                  4.19508800   -4.60590500    3.61385200
 F                  2.35008900   -3.99812700    2.62897200
 F                  3.33053800   -2.64646800    4.02409600
 F                  8.27912200   -3.62177300   -0.21309100
 F                  6.90465800   -5.30281500   -0.37595700
 F                  6.96179500   -3.78294700   -1.93758600
 O                 -0.34860600    2.18063000    2.09456800
 C                  0.94970500    2.83721800    2.30213300
 C                  2.05848800    1.80833000    2.11343700
 H                  0.96841500    3.25607200    3.31413000
 H                  1.03401600    3.63834300    1.56083400
 H                  2.98425300    2.33425300    2.44064200
 H                  1.88862800    1.01333900    2.87164000
 O                 -3.98978100   -0.81993500    1.59401600
 O                  2.14808100    1.30859900    0.82664100




