[
  {
    "molid": "mol8825",
    "smiles": "CN(N)c1ccccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](N)c1ccccc1C(=O)[O-]",
        "std_free_energy": -8.02897834777832,
        "relative_population": 0.9481474788616927
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](N)c1ccccc1C(=O)O",
        "std_free_energy": 0.937816858291626,
        "relative_population": 0.4524034543469319
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN([NH3+])c1ccccc1C(=O)O",
        "std_free_energy": 1.0358266830444336,
        "relative_population": 0.41016706612830234
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+]([NH3+])c1ccccc1C(=O)[O-]",
        "std_free_energy": 2.1292803287506104,
        "relative_population": 0.13742947952476575
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]