[
  {
    "molid": "mol4807",
    "smiles": "CCn1c2nc(O)nc(=O)c-2nc(C)c1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCn1c2nc(O)nc(=O)c-2nc(C)c1C",
        "std_free_energy": -4.889643669128418,
        "relative_population": 0.9999933540888647
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1c2nc(O)[nH+]c(=O)c-2nc(C)c1C",
        "std_free_energy": 5.187781810760498,
        "relative_population": 0.20622893794048788
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCn1c2[nH+]c(O)nc(=O)c-2nc(C)c1C",
        "std_free_energy": 4.219658851623535,
        "relative_population": 0.5430002932889791
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCn1c2nc(O)nc(=O)c-2[nH+]c(C)c1C",
        "std_free_energy": 4.992229461669922,
        "relative_population": 0.250770768770533
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCn1c2nc([O-])nc(=O)c-2nc(C)c1C",
        "std_free_energy": -4.655266284942627,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]