[
  {
    "molid": "mol5979",
    "smiles": "CCOc1ccc(N)c(N)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1ccc(N)c(N)c1",
        "std_free_energy": -5.778300762176514,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1ccc(N)c([NH3+])c1",
        "std_free_energy": -1.7597630023956299,
        "relative_population": 0.42844438443221566
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1ccc([NH3+])c(N)c1",
        "std_free_energy": -2.047963857650757,
        "relative_population": 0.5715556155677843
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.82000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.83999991416931,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.71999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]