[
  {
    "molid": "mol7058",
    "smiles": "CCOC(=O)c1cnc(C)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1cnc(C)nc1N",
        "std_free_energy": -6.851405143737793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1cnc(C)nc1[NH3+]",
        "std_free_energy": 1.3044308423995972,
        "relative_population": 0.18996066540688106
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1cnc(C)[nH+]c1N",
        "std_free_energy": 1.2687771320343018,
        "relative_population": 0.19685565352051815
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1c[nH+]c(C)nc1N",
        "std_free_energy": 0.13258333504199982,
        "relative_population": 0.6131836810726007
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.53000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]