[
  {
    "molid": "mol9619",
    "smiles": "O=c1cnc2c[nH]c(=O)[nH]c-2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1cnc2c[nH]c(=O)[nH]c-2n1",
        "std_free_energy": -5.2759199142456055,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1cnc2c[n-]c(=O)[nH]c-2n1",
        "std_free_energy": -3.4653093814849854,
        "relative_population": 0.43252089176520425
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1cnc2c[nH]c(=O)[n-]c-2n1",
        "std_free_energy": -3.7368826866149902,
        "relative_population": 0.5674791082347957
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1cnc2c[n-]c(=O)[n-]c-2n1",
        "std_free_energy": 3.9250192642211914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.82999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.07,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.0699996948242,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.94,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]