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Created June 13, 2012 19:49
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{
"Chemical JSON": 0,
"name": "ethane",
"inchi": "1/C2H6/c1-2/h1-2H3",
"formula": {
"concise": "C 2 H 6"
},
"atoms": {
"elements": {
"number": [ 1, 6, 1, 1, 6, 1, 1, 1 ]
},
"coords": {
"3d": [ 1.185080, -0.003838, 0.987524,
0.751621, -0.022441, -0.020839,
1.166929, 0.833015, -0.569312,
1.115519, -0.932892, -0.514525,
-0.751587, 0.022496, 0.020891,
-1.166882, -0.833372, 0.568699,
-1.115691, 0.932608, 0.515082,
-1.184988, 0.004424, -0.987522 ]
}
},
"bonds": {
"connections": {
"index": [ 0, 1,
1, 2,
1, 3,
1, 4,
4, 5,
4, 6,
4, 7 ]
},
"order": [ 1, 1, 1, 1, 1, 1, 1 ]
},
"properties": {
"molecular weight": 30.0690,
"melting point": -172,
"boiling point": -88
}
}
import chemkit
f = chemkit.MoleculeFile()
f.setFormat("cjson")
f.readString(open("ethane.json").read())
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