[
  {
    "molid": "mol4777",
    "smiles": "Cc1nc2c(=N)ncn(C)c2nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(=N)ncn(C)c2nc1C",
        "std_free_energy": -7.372739315032959,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(=N)[nH+]cn(C)c2nc1C",
        "std_free_energy": -1.0890089273452759,
        "relative_population": 0.24862006732004244
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c(=N)ncn(C)c2[nH+]c1C",
        "std_free_energy": -1.3263975381851196,
        "relative_population": 0.31523377548775555
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(=[NH2+])ncn(C)c2nc1C",
        "std_free_energy": -0.7989784479141235,
        "relative_population": 0.18602766844059498
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2c([nH+]c1C)c(=N)ncn2C",
        "std_free_energy": -1.0950177907943726,
        "relative_population": 0.25011848875160697
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]