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mixture18.mixfile
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mixture18.mixfile
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{
"mixfileVersion": 1,
"contents":
[
{
"contents":
[
{
"molfile": "\nGenerated by WebMolKit\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -1.3500 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7015 4.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0352 3.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1000 2.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6000 2.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3352 3.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0015 4.9492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3500 7.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 1 1 0 0 0 0\n 1 8 2 0 0 0 0\nM END",
"name": "caprolactam",
"ratio":
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]
},
{
"molfile": "\nGenerated by WebMolKit\n\n 18 16 0 0 0 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0\n 2.5606 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4394 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4393 1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5607 -1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8275 2.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0095 0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1725 -2.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0095 -0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2332 3.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0701 1.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2332 -3.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0701 -1.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1550 5.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5190 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8450 -5.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5190 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8750 3.0750 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 2 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 3 9 1 0 0 0 0\n 6 10 1 0 0 0 0\n 7 11 1 0 0 0 0\n 8 12 1 0 0 0 0\n 9 13 1 0 0 0 0\n 10 14 1 0 0 0 0\n 11 15 1 0 0 0 0\n 12 16 1 0 0 0 0\n 13 17 1 0 0 0 0\nM CHG 2 1 1 18 -1\nM END",
"name": "TBA.Br",
"ratio":
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{
"molfile": "\nGenerated by WebMolKit\n\n 1 0 0 0 0 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\nM END",
"name": "water",
"ratio":
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}
]
},
{
"molfile": "\nGenerated by WebMolKit\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 S 0 0 0 0 0 4 0 0 0 0 0 0\n 2.7990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2010 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\nM END",
"units": "%",
"name": "SO2",
"quantity": 52
}
]
}