[
  {
    "molid": "mol4190",
    "smiles": "CCc1cnc(=N)n(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1cnc(=N)n(C)c1",
        "std_free_energy": -0.4728659689426422,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1c[nH+]c(=N)n(C)c1",
        "std_free_energy": -8.444901466369629,
        "relative_population": 0.15586671915003286
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1cnc(=[NH2+])n(C)c1",
        "std_free_energy": -10.134210586547852,
        "relative_population": 0.8441332808499672
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]