[
  {
    "molid": "mol7894",
    "smiles": "Cn1cnc(=N)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc(=N)c2ccccc21",
        "std_free_energy": -1.4947209358215332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c(=N)c2ccccc21",
        "std_free_energy": -8.697654724121094,
        "relative_population": 0.25245872990040225
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc(=[NH2+])c2ccccc21",
        "std_free_energy": -9.783196449279785,
        "relative_population": 0.7475412700995977
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]