[
  {
    "molid": "mol8121",
    "smiles": "CC(=O)N1CCN(C(C)=O)c2c(N(C)C)nc(N(C)C)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N1CCN(C(C)=O)c2c(N(C)C)nc(N(C)C)nc21",
        "std_free_energy": -6.757565498352051,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N1CCN(C(C)=O)c2c1nc(N(C)C)nc2[NH+](C)C",
        "std_free_energy": -1.7430706024169922,
        "relative_population": 0.4386820777521932
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)N1CCN(C(C)=O)c2c1nc(N(C)C)[nH+]c2N(C)C",
        "std_free_energy": -0.3119133710861206,
        "relative_population": 0.10485911873706062
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)N1CCN(C(C)=O)c2c(N(C)C)nc([NH+](C)C)nc21",
        "std_free_energy": -1.2999722957611084,
        "relative_population": 0.2816532339963578
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)N1CCN(C(C)=O)c2c(N(C)C)nc(N(C)C)[nH+]c21",
        "std_free_energy": -0.8229699730873108,
        "relative_population": 0.17480556951438833
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]