[
  {
    "molid": "mol4425",
    "smiles": "O=Nc1ccc(O)c2ncccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=Nc1ccc(O)c2ncccc12",
        "std_free_energy": -4.8242506980896,
        "relative_population": 0.7638065070069449
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=Nc1ccc([O-])c2[nH+]cccc12",
        "std_free_energy": -3.650587558746338,
        "relative_population": 0.23619349299305517
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=Nc1ccc(O)c2[nH+]cccc12",
        "std_free_energy": 1.931443691253662,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=Nc1ccc([O-])c2ncccc12",
        "std_free_energy": -5.057344436645508,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]