[
  {
    "molid": "mol8235",
    "smiles": "Oc1cnc2c(O)nc(O)nc2n1",
    "microspecies": [
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "Oc1cnc2c(O)nc(O)nc2n1",
        "std_free_energy": -4.706669807434082,
        "relative_population": 0.9999946784256089
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "[O-]c1nc(O)c2ncc(O)nc2n1",
        "std_free_energy": -4.698332786560059,
        "relative_population": 0.39993591613805995
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "[O-]c1nc(O)nc2nc(O)cnc12",
        "std_free_energy": -4.419857501983643,
        "relative_population": 0.302726282770041
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "[O-]c1cnc2c(O)nc(O)nc2n1",
        "std_free_energy": -4.401240825653076,
        "relative_population": 0.29714266104978126
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[O-]c1cnc2c([O-])nc(O)nc2n1",
        "std_free_energy": 2.615905284881592,
        "relative_population": 0.506545396221161
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[O-]c1nc([O-])c2ncc(O)nc2n1",
        "std_free_energy": 3.2191309928894043,
        "relative_population": 0.2771027120140512
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "[O-]c1cnc2c(O)nc([O-])nc2n1",
        "std_free_energy": 3.7038910388946533,
        "relative_population": 0.17065230679305132
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.41000008583069,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.47000002861023,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.85000038146973,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]