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0 1
C                 -0.30180000    0.32990000    0.67970000
C                 -0.39550000   -1.08740000    0.49970000
C                 -1.36350000    1.17970000    0.23260000
C                 -1.55000000   -1.65460000   -0.12760000
C                 -2.51820000    0.61250000   -0.39480000
C                 -2.61110000   -0.80450000   -0.57500000
O                  0.83190000    0.88660000    1.29660000
C                  2.04750000    1.15240000    0.51840000
O                  3.14330000    1.46720000    1.45160000
C                  3.14310000    0.10650000    0.88740000
H                  0.45490000   -1.76890000    0.85840000
H                 -1.28910000    2.31550000    0.37700000
H                 -1.62490000   -2.79040000   -0.27190000
H                 -3.36910000    1.29360000   -0.75320000
H                 -3.53660000   -1.25910000   -1.07830000
H                  1.60040000    1.60910000   -0.43450000
H                  2.89160000   -0.79180000    1.55550000
H                  3.94180000   -0.19740000    0.12180000

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3 5 1.0 12 1.0
4 6 1.0 13 1.0
5 6 2.0 14 1.0
6 15 1.0
7 8 1.0
8 9 1.0 10 1.0 16 1.0
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7Â¥2015-09-20 13:58:56
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7Â¥: Originally posted by qchem at 2015-09-20 13:58:56
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