[
  {
    "molid": "mol7292",
    "smiles": "Cc1c(N)nc(O)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(N)nc(O)nc1N",
        "std_free_energy": -7.747128486633301,
        "relative_population": 0.9999991258501605
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(N)nc(O)nc1[NH3+]",
        "std_free_energy": -2.3134734630584717,
        "relative_population": 0.7282729771483113
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c(N)nc(O)[nH+]c1N",
        "std_free_energy": -1.3275800943374634,
        "relative_population": 0.2717228404343594
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c(N)nc([O-])nc1N",
        "std_free_energy": 3.534874439239502,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]