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mixture11.mixfile
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mixture11.mixfile
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{
"mixfileVersion": 1,
"name": "bechamel sauce",
"contents":
[
{
"name": "flour dispersed in butter",
"quantity": 10,
"units": "%",
"contents":
[
{
"name": "butter",
"quantity": 46.6,
"units": "w/w%",
"contents":
[
{
"name": "fats",
"quantity": 80,
"units": "w/w%",
"contents":
[
{
"units": "w/w%",
"name": "saturated",
"quantity": 56
},
{
"units": "w/w%",
"name": "trans",
"quantity": 2.5
}
]
},
{
"units": "w/w%",
"name": "cholesterol",
"quantity": 0.3,
"molfile": "\nGenerated by WebMolKit\n\n 32 35 0 0 0 0 0 0 0 0999 V2000\n -0.0665 -5.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0233 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0233 -2.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7243 -3.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4253 -2.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4426 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7243 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0602 -3.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4426 -2.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4253 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3180 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7484 -4.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9087 1.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0233 0.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0481 -4.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6699 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4013 -5.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0718 -1.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6449 -5.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2480 -3.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3764 1.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2355 -4.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9070 2.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8425 2.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3103 3.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7762 4.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2440 4.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7745 5.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1583 -3.5871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8334 -3.6981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5294 -1.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7023 -0.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 22 1 1 1 0 0 0\n 2 3 1 0 0 0 0\n 2 6 1 0 0 0 0\n 2 7 1 0 0 0 0\n 2 14 1 1 0 0 0\n 3 4 1 0 0 0 0\n 3 9 1 0 0 0 0\n 3 29 1 6 0 0 0\n 4 5 1 0 0 0 0\n 4 12 1 0 0 0 0\n 4 30 1 1 0 0 0\n 5 8 1 0 0 0 0\n 5 10 1 0 0 0 0\n 5 31 1 6 0 0 0\n 6 11 1 0 0 0 0\n 6 13 1 0 0 0 0\n 6 32 1 6 0 0 0\n 7 10 1 0 0 0 0\n 8 15 1 0 0 0 0\n 8 16 1 0 0 0 0\n 8 18 1 1 0 0 0\n 9 11 1 0 0 0 0\n 12 17 1 0 0 0 0\n 13 21 1 0 0 0 0\n 13 23 1 6 0 0 0\n 15 17 2 0 0 0 0\n 15 19 1 0 0 0 0\n 16 20 1 0 0 0 0\n 19 22 1 0 0 0 0\n 20 22 1 0 0 0 0\n 21 24 1 0 0 0 0\n 24 25 1 0 0 0 0\n 25 26 1 0 0 0 0\n 26 27 1 0 0 0 0\n 26 28 1 0 0 0 0\nM END"
},
{
"units": "w/w%",
"name": "sodium",
"quantity": 1,
"molfile": "\nGenerated by WebMolKit\n\n 1 0 0 0 0 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\nM CHG 1 1 1\nM END"
},
{
"units": "w/w%",
"name": "protein",
"quantity": 1.25
},
{
"name": "vitamin A",
"molfile": "\nGenerated by WebMolKit\n\n 21 21 0 0 0 0 0 0 0 0999 V2000\n 14.4573 -0.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1679 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1312 -0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1312 -2.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4668 -0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1678 -2.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4669 -2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5822 1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9178 1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7659 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7659 -2.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0649 -0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3640 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3639 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6630 -0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9620 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2611 -0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5602 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5601 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8592 -0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1582 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 21 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 8 1 0 0 0 0\n 2 9 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 6 1 0 0 0 0\n 5 7 2 0 0 0 0\n 5 10 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 11 1 0 0 0 0\n 10 12 2 0 0 0 0\n 12 13 1 0 0 0 0\n 13 14 1 0 0 0 0\n 13 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 18 1 0 0 0 0\n 18 19 1 0 0 0 0\n 18 20 2 0 0 0 0\n 20 21 1 0 0 0 0\nM END"
}
]
},
{
"units": "w/w%",
"name": "flour",
"quantity": 53.4,
"contents":
[
{
"name": "carbohydrates",
"units": "w/w%",
"quantity": 72.5,
"contents":
[
{
"name": "sugars",
"quantity": 0.56,
"units": "w/w%"
},
{
"units": "w/w%",
"name": "dietary fibre",
"quantity": 16.8
}
]
},
{
"name": "fat",
"units": "w/w%",
"quantity": 1.87
},
{
"name": "protein",
"units": "w/w%",
"quantity": 13.7
},
{
"name": "vitamin B1",
"units": "w/w%",
"quantity": 0.000447,
"synonyms":
[
"thiamine"
],
"molfile": "\nGenerated by WebMolKit\n\n 19 19 0 0 0 0 0 0 0 0999 V2000\n 3.0000 5.3534 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0\n -0.5021 5.6741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1512 9.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2479 3.3658 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0\n 2.8461 -1.1345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1453 1.1156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2479 -1.1345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4615 4.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2479 1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9980 5.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8797 6.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9657 4.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5470 1.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8882 3.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2695 8.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5470 -0.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8461 1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1453 -0.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4444 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 10 1 0 0 0 0\n 2 12 1 0 0 0 0\n 3 15 1 0 0 0 0\n 4 8 1 0 0 0 0\n 4 9 1 0 0 0 0\n 4 12 2 0 0 0 0\n 5 16 2 0 0 0 0\n 5 18 1 0 0 0 0\n 6 17 1 0 0 0 0\n 6 18 2 0 0 0 0\n 7 16 1 0 0 0 0\n 8 10 2 0 0 0 0\n 8 14 1 0 0 0 0\n 9 13 1 0 0 0 0\n 10 11 1 0 0 0 0\n 11 15 1 0 0 0 0\n 13 16 1 0 0 0 0\n 13 17 2 0 0 0 0\n 18 19 1 0 0 0 0\nM CHG 2 1 -1 4 1\nM END"
},
{
"name": "vitamin B2",
"units": "w/w%",
"quantity": 0.000215,
"synonyms":
[
"riboflavin"
],
"molfile": "\nGenerated by WebMolKit\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 3.0660 -0.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6640 2.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7668 2.1860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7668 5.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2867 -6.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9593 -1.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6640 -1.5641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6640 -4.5642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3041 -1.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6633 -3.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3650 0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6640 -0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3650 2.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0660 2.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3650 -2.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9631 -2.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3650 -3.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0241 -1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9631 -3.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0660 4.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6649 -2.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0241 -4.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6649 -3.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3041 -4.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3688 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3688 -4.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6633 -2.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11 1 1 6 0 0 0\n 13 2 1 1 0 0 0\n 14 3 1 6 0 0 0\n 4 20 1 0 0 0 0\n 5 24 2 0 0 0 0\n 6 27 2 0 0 0 0\n 7 12 1 0 0 0 0\n 7 15 1 0 0 0 0\n 7 16 1 0 0 0 0\n 8 17 1 0 0 0 0\n 8 19 2 0 0 0 0\n 9 16 2 0 0 0 0\n 9 27 1 0 0 0 0\n 10 24 1 0 0 0 0\n 10 27 1 0 0 0 0\n 11 12 1 0 0 0 0\n 11 13 1 0 0 0 0\n 13 14 1 0 0 0 0\n 14 20 1 0 0 0 0\n 15 17 2 0 0 0 0\n 15 18 1 0 0 0 0\n 16 19 1 0 0 0 0\n 17 22 1 0 0 0 0\n 18 21 2 0 0 0 0\n 19 24 1 0 0 0 0\n 21 23 1 0 0 0 0\n 21 25 1 0 0 0 0\n 22 23 2 0 0 0 0\n 23 26 1 0 0 0 0\nM END"
},
{
"units": "w/w%",
"name": "vitamin B3",
"quantity": 0.006365,
"synonyms":
[
"niacin"
],
"molfile": "\nGenerated by WebMolKit\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 4.1650 2.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5669 2.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1650 -2.1850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8660 0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5669 -0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1650 -0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5669 -2.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8660 -2.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8660 1.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 9 1 0 0 0 0\n 2 9 2 0 0 0 0\n 3 6 1 0 0 0 0\n 3 8 2 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 2 0 0 0 0\n 4 9 1 0 0 0 0\n 5 7 2 0 0 0 0\n 7 8 1 0 0 0 0\nM END"
},
{
"units": "w/w%",
"name": "vitamin B5",
"quantity": 0.001008,
"synonyms":
[
"pantothenic acid"
],
"molfile": "\nGenerated by WebMolKit\n\n 15 14 0 0 0 0 0 0 0 0999 V2000\n 4.4855 1.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5883 -0.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7844 -1.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2798 0.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9807 -1.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0837 0.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1865 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4855 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8874 -1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4364 0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9365 -1.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7844 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3826 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6816 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9807 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8 1 1 1 0 0 0\n 2 9 1 0 0 0 0\n 3 12 2 0 0 0 0\n 4 15 1 0 0 0 0\n 5 15 2 0 0 0 0\n 6 12 1 0 0 0 0\n 6 13 1 0 0 0 0\n 7 8 1 0 0 0 0\n 7 9 1 0 0 0 0\n 7 10 1 0 0 0 0\n 7 11 1 0 0 0 0\n 8 12 1 0 0 0 0\n 13 14 1 0 0 0 0\n 14 15 1 0 0 0 0\nM END"
},
{
"units": "w/w%",
"name": "vitamin B6",
"quantity": 0.000341,
"molfile": "\nGenerated by WebMolKit\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n 1.4543 0.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9497 -0.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0525 -2.9558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0525 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3515 -0.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7535 -0.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7535 -2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0525 1.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6505 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3515 -2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4543 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7535 2.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2487 0.0443 0.0000 P 0 0 0 0 0 5 0 0 0 0 0 0\n 10.5477 0.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9988 -1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4986 1.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 6 1 0 0 0 0\n 2 9 1 0 0 0 0\n 3 7 2 0 0 0 0\n 3 10 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 2 0 0 0 0\n 4 8 1 0 0 0 0\n 5 9 1 0 0 0 0\n 5 10 2 0 0 0 0\n 6 7 1 0 0 0 0\n 7 11 1 0 0 0 0\n 8 12 2 0 0 0 0\n 2 13 1 0 0 0 0\n 13 14 2 0 0 0 0\n 13 15 1 0 0 0 0\n 13 16 1 0 0 0 0\nM END"
},
{
"name": "vitamin B9",
"synonyms":
[
"folate"
],
"molfile": "\nGenerated by WebMolKit\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n 18.8501 -0.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6481 -1.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5597 1.8393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 18.8327 -4.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2346 -4.9057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8719 0.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9558 0.3494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4692 2.6245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5120 1.8636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5120 4.9677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5729 2.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8719 4.9158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7263 4.9158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2520 -0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2462 -1.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5423 -2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6538 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3576 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5539 0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7654 1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1672 1.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0557 -0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3635 1.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7596 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0673 2.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5365 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8710 2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1710 2.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8710 4.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1710 4.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8719 1.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5729 4.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 19 1 0 0 0 0\n 2 17 2 0 0 0 0\n 3 19 2 0 0 0 0\n 4 26 1 0 0 0 0\n 5 26 2 0 0 0 0\n 6 31 2 0 0 0 0\n 14 7 1 6 0 0 0\n 7 17 1 0 0 0 0\n 8 20 1 0 0 0 0\n 8 21 1 0 0 0 0\n 9 27 1 0 0 0 0\n 9 28 2 0 0 0 0\n 10 29 1 0 0 0 0\n 10 30 2 0 0 0 0\n 11 31 1 0 0 0 0\n 11 32 1 0 0 0 0\n 12 30 1 0 0 0 0\n 12 32 2 0 0 0 0\n 13 32 1 0 0 0 0\n 14 15 1 0 0 0 0\n 14 19 1 0 0 0 0\n 15 16 1 0 0 0 0\n 16 26 1 0 0 0 0\n 17 18 1 0 0 0 0\n 18 22 2 0 0 0 0\n 18 23 1 0 0 0 0\n 20 24 2 0 0 0 0\n 20 25 1 0 0 0 0\n 21 27 1 0 0 0 0\n 22 24 1 0 0 0 0\n 23 25 2 0 0 0 0\n 27 29 2 0 0 0 0\n 28 30 1 0 0 0 0\n 28 31 1 0 0 0 0\nM END",
"units": "w/w%",
"quantity": 0.000049
},
{
"units": "w/w%",
"name": "minerals",
"quantity": 0.9
}
]
}
]
},
{
"contents":
[
{
"units": "g/L",
"name": "fats",
"quantity": 20,
"contents":
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{
"units": "w/v%",
"name": "saturated",
"quantity": 60
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{
"units": "w/v%",
"name": "trans",
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{
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"name": "cholesterol",
"quantity": 80,
"molfile": "\nGenerated by WebMolKit\n\n 32 35 0 0 0 0 0 0 0 0999 V2000\n -0.0665 -5.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0233 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0233 -2.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7243 -3.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4253 -2.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4426 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7243 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0602 -3.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4426 -2.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4253 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3180 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7484 -4.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9087 1.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0233 0.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0481 -4.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6699 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4013 -5.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0718 -1.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6449 -5.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2480 -3.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3764 1.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2355 -4.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9070 2.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8425 2.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3103 3.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7762 4.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2440 4.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7745 5.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1583 -3.5871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8334 -3.6981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5294 -1.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7023 -0.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 22 1 1 1 0 0 0\n 2 3 1 0 0 0 0\n 2 6 1 0 0 0 0\n 2 7 1 0 0 0 0\n 2 14 1 1 0 0 0\n 3 4 1 0 0 0 0\n 3 9 1 0 0 0 0\n 3 29 1 6 0 0 0\n 4 5 1 0 0 0 0\n 4 12 1 0 0 0 0\n 4 30 1 1 0 0 0\n 5 8 1 0 0 0 0\n 5 10 1 0 0 0 0\n 5 31 1 6 0 0 0\n 6 11 1 0 0 0 0\n 6 13 1 0 0 0 0\n 6 32 1 6 0 0 0\n 7 10 1 0 0 0 0\n 8 15 1 0 0 0 0\n 8 16 1 0 0 0 0\n 8 18 1 1 0 0 0\n 9 11 1 0 0 0 0\n 12 17 1 0 0 0 0\n 13 21 1 0 0 0 0\n 13 23 1 6 0 0 0\n 15 17 2 0 0 0 0\n 15 19 1 0 0 0 0\n 16 20 1 0 0 0 0\n 19 22 1 0 0 0 0\n 20 22 1 0 0 0 0\n 21 24 1 0 0 0 0\n 24 25 1 0 0 0 0\n 25 26 1 0 0 0 0\n 26 27 1 0 0 0 0\n 26 28 1 0 0 0 0\nM END"
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{
"units": "mg/L",
"name": "sodium",
"quantity": 480,
"molfile": "\nGenerated by WebMolKit\n\n 1 0 0 0 0 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\nM CHG 1 1 1\nM END"
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{
"units": "g/L",
"name": "sugars",
"quantity": 48
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{
"units": "g/L",
"name": "protein",
"quantity": 36
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{
"name": "vitamin A",
"molfile": "\nGenerated by WebMolKit\n\n 21 21 0 0 0 0 0 0 0 0999 V2000\n 14.4573 -0.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1679 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1312 -0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1312 -2.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4668 -0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1678 -2.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4669 -2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5822 1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9178 1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7659 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7659 -2.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0649 -0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3640 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3639 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6630 -0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9620 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2611 -0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5602 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5601 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8592 -0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1582 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 21 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 8 1 0 0 0 0\n 2 9 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 6 1 0 0 0 0\n 5 7 2 0 0 0 0\n 5 10 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 11 1 0 0 0 0\n 10 12 2 0 0 0 0\n 12 13 1 0 0 0 0\n 13 14 1 0 0 0 0\n 13 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 18 1 0 0 0 0\n 18 19 1 0 0 0 0\n 18 20 2 0 0 0 0\n 20 21 1 0 0 0 0\nM END"
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{
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},
{
"name": "calcium",
"molfile": "\nGenerated by WebMolKit\n\n 1 0 0 0 0 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0\nM CHG 1 1 2\nM END"
}
],
"units": "%",
"name": "milk",
"quantity": 90
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]
}