[
  {
    "molid": "mol31197",
    "smiles": "C[n+]1cccc(/C(O)=C/C(N)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1cccc(/C([O-])=C/C(N)=O)c1",
        "std_free_energy": -2.7353644371032715,
        "relative_population": 0.9896505365941897
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1cccc(/C(O)=C/C(N)=O)c1",
        "std_free_energy": -5.459811210632324,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]