[
  {
    "molid": "mol8844",
    "smiles": "CCOC(=O)c1cccc(NN)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1cccc(NN)c1",
        "std_free_energy": -5.690129280090332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1cccc([NH2+]N)c1",
        "std_free_energy": 0.16982871294021606,
        "relative_population": 0.36570933780530934
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1cccc(N[NH3+])c1",
        "std_free_energy": -0.3808397352695465,
        "relative_population": 0.6342906621946907
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]