[
  {
    "molid": "mol4487",
    "smiles": "Cc1nc2cccc(N)c2n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2cccc(N)c2n1C",
        "std_free_energy": -5.287091255187988,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c2cccc(N)c2n1C",
        "std_free_energy": -5.715267658233643,
        "relative_population": 0.8289300857897596
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2cccc([NH3+])c2n1C",
        "std_free_energy": -4.137204170227051,
        "relative_population": 0.17106991421024031
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH+]c2cccc([NH3+])c2n1C",
        "std_free_energy": 4.1854095458984375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.6599998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.35,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]