[
  {
    "molid": "mol8231",
    "smiles": "Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C",
        "std_free_energy": -6.977553367614746,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)n(C)c(=[NH2+])nc-2n(C)c1C",
        "std_free_energy": 0.6419277787208557,
        "relative_population": 0.2250592504969369
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(=O)n(C)c(=N)nc-2n(C)c1C",
        "std_free_energy": 0.23433919250965118,
        "relative_population": 0.3383064999909096
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)n(C)c(=N)[nH+]c-2n(C)c1C",
        "std_free_energy": -0.020804405212402344,
        "relative_population": 0.4366342495121536
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]