[
  {
    "molid": "mol4159",
    "smiles": "Cc1cc(C)n(C)c(=N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)n(C)c(=N)n1",
        "std_free_energy": -0.4463984966278076,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)n(C)c(=[NH2+])n1",
        "std_free_energy": -9.614283561706543,
        "relative_population": 0.80094147872487
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)n(C)c(=N)[nH+]1",
        "std_free_energy": -8.222094535827637,
        "relative_population": 0.19905852127512996
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]