[
  {
    "molid": "mol31387",
    "smiles": "NOC(N)=O",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)O[NH3+]",
        "std_free_energy": 1.9222650527954102,
        "relative_population": 0.9863358145971062
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[OH+])O[NH3+]",
        "std_free_energy": 16.051721572875977,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.375,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]