[
  {
    "molid": "mol8098",
    "smiles": "CC1=Nc2c(nc(N)n(C)c2=O)NC1(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=Nc2c(nc(N)n(C)c2=O)NC1(C)C",
        "std_free_energy": -7.203084945678711,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=[NH+]c2c(nc(N)n(C)c2=O)NC1(C)C",
        "std_free_energy": 0.7182644605636597,
        "relative_population": 0.17760160304860562
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=Nc2c(nc([NH3+])n(C)c2=O)NC1(C)C",
        "std_free_energy": 0.8642946481704712,
        "relative_population": 0.15347116037541816
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=Nc2c([nH+]c(N)n(C)c2=O)NC1(C)C",
        "std_free_energy": 0.3888676166534424,
        "relative_population": 0.2468892117552735
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=Nc2c(nc(N)n(C)c2=O)[NH2+]C1(C)C",
        "std_free_energy": -0.14728809893131256,
        "relative_population": 0.42203802482070285
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]