[
  {
    "molid": "mol12187",
    "smiles": "C[n+]1ccc(C=Cc2ccc3cccc(O)c3n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1ccc(C=Cc2ccc3cccc([O-])c3n2)cc1",
        "std_free_energy": -1.8248722553253174,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1ccc(C=Cc2ccc3cccc(O)c3n2)cc1",
        "std_free_energy": -6.355146884918213,
        "relative_population": 0.9993153854122251
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[n+]1ccc(C=Cc2ccc3cccc(O)c3[nH+]2)cc1",
        "std_free_energy": 1.5995160341262817,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]