[
  {
    "molid": "mol8846",
    "smiles": "CCOC(=O)c1ccccc1N(C)N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1ccccc1N(C)N",
        "std_free_energy": -4.810467720031738,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccccc1N(C)[NH3+]",
        "std_free_energy": -0.717873215675354,
        "relative_population": 0.29598083606690084
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccccc1[NH+](C)N",
        "std_free_energy": -1.5843840837478638,
        "relative_population": 0.7040191639330992
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.90999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]