[
  {
    "molid": "mol4156",
    "smiles": "Cn1ccc(=N)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccc(=N)nc1",
        "std_free_energy": -2.102827548980713,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ccc(=N)[nH+]c1",
        "std_free_energy": -7.212253570556641,
        "relative_population": 0.6124656410794651
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ccc(=[NH2+])nc1",
        "std_free_energy": -6.754565238952637,
        "relative_population": 0.3875343589205348
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]