[
  {
    "molid": "mol4867",
    "smiles": "Cn1c(=O)ncc2[nH]c(O)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)ncc2[nH]c(O)nc21",
        "std_free_energy": -6.495414733886719,
        "relative_population": 0.9999991515688423
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(=O)[nH+]cc2[nH]c(O)nc21",
        "std_free_energy": 3.822870969772339,
        "relative_population": 0.928967545049009
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(=O)ncc2[nH]c(O)[nH+]c21",
        "std_free_energy": 6.393807888031006,
        "relative_population": 0.07103245495099103
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(=O)ncc2[nH]c([O-])nc21",
        "std_free_energy": -1.5425727367401123,
        "relative_population": 0.32615813589283904
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(=O)ncc2[n-]c(O)nc21",
        "std_free_energy": -2.26818585395813,
        "relative_population": 0.673841864107161
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c(=O)ncc2[n-]c([O-])nc21",
        "std_free_energy": 7.766292095184326,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.39000034332275,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]