[
  {
    "molid": "mol3982",
    "smiles": "O=C(O)c1nccnc1C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)c1nccnc1C(=O)O",
        "std_free_energy": -2.112138271331787,
        "relative_population": 0.999996849829545
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1ncc[nH+]c1C(=O)O",
        "std_free_energy": 15.413175582885742,
        "relative_population": 0.993837351584295
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1nccnc1C(=O)O",
        "std_free_energy": -11.095519065856934,
        "relative_population": 0.9995510472919384
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nccnc1C(=O)[O-]",
        "std_free_energy": -17.12164878845215,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.57,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.41,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]