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CCL thiophene.mm2 | ||||
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thiophene - sample mm2 input file 1 9 0 0 5.00 TT T T 01 1 0.00008 4 0 0 0 0 0 0 0 1 0 1 3 7 5 2 1 1 4 2 6 5 8 7 9 1.24160 0.56080 0.00010 2( 1) 0.73460 -0.67460 -0.00020 2( 2) 0.00000 1.83780 -0.00140 15( 3) 2.30930 0.77770 0.00090 5( 4) -0.73460 -0.67450 -0.00010 2( 5) 1.33660 -1.58290 -0.00010 5( 6) -1.24160 0.56070 0.00010 2( 7) -1.33670 -1.58290 -0.00040 5( 8) -2.30930 0.77780 0.00100 5( 9) |
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