[
  {
    "molid": "mol8050",
    "smiles": "Cc1nc2c(N)nc(=O)nc-2n(-c2ccccc2)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(N)nc(=O)nc-2n(-c2ccccc2)c1C",
        "std_free_energy": -6.981600284576416,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(N)nc(=O)[nH+]c-2n(-c2ccccc2)c1C",
        "std_free_energy": -0.6790919303894043,
        "relative_population": 0.22581085499522
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c([NH3+])nc(=O)nc-2n(-c2ccccc2)c1C",
        "std_free_energy": -0.7021021842956543,
        "relative_population": 0.231067061510996
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(N)[nH+]c(=O)nc-2n(-c2ccccc2)c1C",
        "std_free_energy": -1.1801061630249023,
        "relative_population": 0.37267694929446415
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(N)nc(=O)nc-2n(-c2ccccc2)c1C",
        "std_free_energy": -0.39780765771865845,
        "relative_population": 0.17044513419931975
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]