QCSchema JSON

{
  "schema_version": 2,
  "schema_name": "qcschema_molecule",
  "provenance": {
    "creator": "mctc-lib",
    "version": "0.2.3",
    "routine": "mctc_io_write_qcschema::write_qcschema"
  },
  "symbols": [
    "C", "N", "C", "N", "C", "C", "C", "O", "N", "C", "O", "N",
    "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"
  ],
  "geometry": [
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     4.7502035191684326E+00, 2.3810543955731494E-02,-1.4324120887654343E-01,
     6.3343605825088858E+00, 2.0709504064354083E+00,-1.4229634602115726E-01,
     8.7286430580574415E+00, 1.3800666865770403E+00,-1.4267429116331171E-01,
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     5.6559490523416152E+00, 4.0016831651315083E+00,-1.4135148316577109E-01,
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     8.3151710725404531E+00,-9.7685591166954602E+00,-1.7910820286700244E+00
  ],
  "molecular_charge": 0,
  "connectivity": [
    [ 0, 1, 1],
    [ 1, 2, 4],
    [ 2, 3, 4],
    [ 3, 4, 4],
    [ 1, 5, 1],
    [ 4, 5, 4],
    [ 5, 6, 1],
    [ 6, 7, 2],
    [ 6, 8, 1],
    [ 8, 9, 1],
    [ 9,10, 2],
    [ 4,11, 1],
    [ 9,11, 1],
    [11,12, 1],
    [ 8,13, 1],
    [ 0,14, 1],
    [ 0,15, 1],
    [ 0,16, 1],
    [ 2,17, 1],
    [12,18, 1],
    [12,19, 1],
    [12,20, 1],
    [13,21, 1],
    [13,22, 1],
    [13,23, 1]
  ]
}