[
  {
    "molid": "mol4567",
    "smiles": "c1cc2c(nn1)CCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cc2c(nn1)CCCC2",
        "std_free_energy": -5.974965572357178,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cc2c([nH+]n1)CCCC2",
        "std_free_energy": -0.04093608260154724,
        "relative_population": 0.4898400119016205
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cc2c(n[nH+]1)CCCC2",
        "std_free_energy": -0.08158162981271744,
        "relative_population": 0.5101599880983795
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.3000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]