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mixture14.mixfile
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{
"mixfileVersion": 1,
"name": "toothpaste",
"contents":
[
{
"name": "water",
"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",
"units": "w/w%",
"quantity": 21.5
},
{
"units": "w/w%",
"name": "glycerol",
"quantity": 25,
"molfile": "\nGenerated by WebMolKit\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 4.2689 -1.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8669 0.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6708 0.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2689 0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5680 1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9699 1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 3 6 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM END"
},
{
"units": "w/w%",
"name": "sodium carboxymethylcellulose",
"quantity": 1
},
{
"units": "w/w%",
"name": "sodium monofluorophosphate",
"quantity": 0.8,
"molfile": "\nGenerated by WebMolKit\n\n 7 4 0 0 0 0 0 0 0 0999 V2000\n 3.7320 0.0000 0.0000 P 0 0 0 0 0 5 0 0 0 0 0 0\n 6.3302 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 1.1339 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 2.9820 1.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0312 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 2.4329 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 4.4820 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 1 7 2 0 0 0 0\nM CHG 4 2 1 3 1 5 -1 6 -1\nM END"
},
{
"units": "w/w%",
"name": "sodium saccharin",
"quantity": 0.2,
"molfile": "\nGenerated by WebMolKit\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n 5.0862 -1.2063 0.0000 S 0 0 0 0 0 6 0 0 0 0 0 0\n 7.4617 0.0008 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 6.3013 -2.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6251 -2.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5522 2.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9617 0.0008 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0\n 3.6667 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6667 0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0862 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3677 -1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3677 1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0686 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0686 0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\n 1 6 1 0 0 0 0\n 1 7 1 0 0 0 0\n 5 9 2 0 0 0 0\n 6 9 1 0 0 0 0\n 7 8 1 0 0 0 0\n 7 10 2 0 0 0 0\n 8 9 1 0 0 0 0\n 8 11 2 0 0 0 0\n 10 12 1 0 0 0 0\n 11 13 1 0 0 0 0\n 12 13 2 0 0 0 0\nM CHG 2 2 1 6 -1\nM END"
},
{
"units": "w/w%",
"name": "dicalcium phosphate dihydrate",
"quantity": 50,
"molfile": "\nGenerated by WebMolKit\n\n 8 4 0 0 0 0 0 0 0 0999 V2000\n 3.3691 -1.2200 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0\n 4.8692 0.2800 0.0000 P 0 0 0 0 0 5 0 0 0 0 0 0\n 6.3692 0.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3691 0.2800 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 4.8692 -1.2200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 4.8692 1.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7304 -0.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6804 1.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 6 2 0 0 0 0\nM CHG 3 1 2 4 -1 5 -1\nM END"
},
{
"units": "w/w%",
"name": "sodium lauryl sulphate",
"quantity": 1.5,
"molfile": "\nGenerated by WebMolKit\n\n 18 16 0 0 0 0 0 0 0 0999 V2000\n 0.9692 -0.1213 0.0000 S 0 0 0 0 0 6 0 0 0 0 0 0\n -1.6289 -0.1213 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 2.2684 0.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3298 -0.8713 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 0.2192 1.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7192 -1.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0627 0.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3619 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7637 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6609 0.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4646 0.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9600 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1656 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2590 0.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8664 0.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.5582 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5674 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.8572 0.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 2 0 0 0 0\n 1 6 2 0 0 0 0\n 3 17 1 0 0 0 0\n 7 8 1 0 0 0 0\n 7 9 1 0 0 0 0\n 8 10 1 0 0 0 0\n 9 11 1 0 0 0 0\n 10 12 1 0 0 0 0\n 11 13 1 0 0 0 0\n 12 14 1 0 0 0 0\n 13 15 1 0 0 0 0\n 14 16 1 0 0 0 0\n 15 17 1 0 0 0 0\n 16 18 1 0 0 0 0\nM CHG 2 2 1 4 -1\nM END"
},
{
"name": "flavour"
},
{
"name": "preservative"
}
]
}