[
  {
    "molid": "mol4133",
    "smiles": "Cn1cnc(N)c(N)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc(N)c(N)c1=O",
        "std_free_energy": -7.2545695304870605,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc([NH3+])c(N)c1=O",
        "std_free_energy": 1.0648220777511597,
        "relative_population": 0.30811193012016364
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc(N)c([NH3+])c1=O",
        "std_free_energy": 0.7919824123382568,
        "relative_population": 0.4047634376367191
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c[nH+]c(N)c(N)c1=O",
        "std_free_energy": 1.135368824005127,
        "relative_population": 0.2871246322431173
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]