[
  {
    "molid": "mol35013",
    "smiles": "CC(C)(C)CNC(=O)Nc1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)CNC(=O)Nc1cccnc1",
        "std_free_energy": -6.887909889221191,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)CNC(=O)Nc1ccc[nH+]c1",
        "std_free_energy": -1.6026448011398315,
        "relative_population": 0.8536451758469211
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)CNC(=[OH+])Nc1cccnc1",
        "std_free_energy": 0.1608368456363678,
        "relative_population": 0.1463548241530789
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.74000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]