[
  {
    "molid": "mol7196",
    "smiles": "Cn1ccc(C(C)(C)C)nc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccc(C(C)(C)C)nc1=N",
        "std_free_energy": -0.7686030864715576,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ccc(C(C)(C)C)nc1=[NH2+]",
        "std_free_energy": -9.566306114196777,
        "relative_population": 0.7602651615956475
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ccc(C(C)(C)C)[nH+]c1=N",
        "std_free_energy": -8.412172317504883,
        "relative_population": 0.23973483840435256
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]