[
  {
    "molid": "mol7077",
    "smiles": "Cc1nc(N)c(C)c(O)n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1nc(N)c(C)c(O)n1",
        "std_free_energy": -7.9214911460876465,
        "relative_population": 0.9980972603183464
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])c(C)c(O)n1",
        "std_free_energy": 1.953973650932312,
        "relative_population": 0.37519332313982573
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)c(C)c(O)[nH+]1",
        "std_free_energy": 2.5287413597106934,
        "relative_population": 0.21117215741615894
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(O)c(C)c(N)[nH+]1",
        "std_free_energy": 1.857093334197998,
        "relative_population": 0.41336117983841775
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc(N)c(C)c([O-])n1",
        "std_free_energy": 1.9154658317565918,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.41,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]