[
  {
    "molid": "mol7421",
    "smiles": "CC#Cc1c(C)nc(NC)nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC#Cc1c(C)nc(NC)nc1C",
        "std_free_energy": -6.861359596252441,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC#Cc1c(C)nc(NC)[nH+]c1C",
        "std_free_energy": -1.1906627416610718,
        "relative_population": 0.5798821983345449
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC#Cc1c(C)nc([NH2+]C)nc1C",
        "std_free_energy": -0.868372917175293,
        "relative_population": 0.42011780166545515
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]