[
  {
    "molid": "mol6419",
    "smiles": "O=C(O)c1ccncc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccncc1C(=O)O",
        "std_free_energy": -2.83353328704834,
        "relative_population": 0.9167130008256837
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1cc[nH+]cc1C(=O)O",
        "std_free_energy": 13.628231048583984,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cnccc1C(=O)O",
        "std_free_energy": -11.52642822265625,
        "relative_population": 0.31080737685284304
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1ccncc1C(=O)O",
        "std_free_energy": -11.552534103393555,
        "relative_population": 0.3190281150955307
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])c1cc[nH+]cc1C(=O)[O-]",
        "std_free_energy": -11.701202392578125,
        "relative_population": 0.3701645080516263
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ccncc1C(=O)[O-]",
        "std_free_energy": -16.435476303100586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.59999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.07,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.07000017166138,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]