[
  {
    "molid": "mol8149",
    "smiles": "Cn1c(=O)nc(O)c2ncc(O)nc21",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cn1c(=O)nc(O)c2ncc(O)nc21",
        "std_free_energy": -4.923056602478027,
        "relative_population": 0.9999994990107292
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(=O)[nH+]c(O)c2ncc(O)nc21",
        "std_free_energy": 11.926653861999512,
        "relative_population": 0.39710721162023815
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(=O)nc(O)c2ncc(O)[nH+]c21",
        "std_free_energy": 12.106457710266113,
        "relative_population": 0.3317568929107491
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1c(=O)nc(O)c2[nH+]cc(O)nc21",
        "std_free_energy": 12.312494277954102,
        "relative_population": 0.269984859832989
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(=O)nc(O)c2ncc([O-])nc21",
        "std_free_energy": -4.809982776641846,
        "relative_population": 0.333788722058251
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cn1c(=O)nc([O-])c2ncc(O)nc21",
        "std_free_energy": -5.501019477844238,
        "relative_population": 0.6661700213918329
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]