[
  {
    "molid": "mol12262",
    "smiles": "CCc1ccc(C=Cc2ccc(O)c3ncccc23)[n+](C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1ccc(C=Cc2ccc([O-])c3ncccc23)[n+](C)c1",
        "std_free_energy": -2.0988988876342773,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1ccc(C=Cc2ccc(O)c3ncccc23)[n+](C)c1",
        "std_free_energy": -5.724227428436279,
        "relative_population": 0.995911100483773
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCc1ccc(C=Cc2ccc(O)c3[nH+]cccc23)[n+](C)c1",
        "std_free_energy": 0.8488243222236633,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]