[
  {
    "molid": "mol4071",
    "smiles": "Cn1ccc(=N)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccc(=N)nc1N",
        "std_free_energy": -0.8625649809837341,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ccc(=[NH2+])nc1N",
        "std_free_energy": -9.740041732788086,
        "relative_population": 0.5269223398033839
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ccc(=N)[nH+]c1N",
        "std_free_energy": -9.131874084472656,
        "relative_population": 0.28682880128244703
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1ccc(=N)nc1[NH3+]",
        "std_free_energy": -8.700072288513184,
        "relative_population": 0.1862488589141691
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]