[
  {
    "molid": "mol8842",
    "smiles": "CCOC(=O)CNN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)CNN",
        "std_free_energy": -5.491700649261475,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)C[NH2+]N",
        "std_free_energy": -2.668370008468628,
        "relative_population": 0.545836143973689
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)CN[NH3+]",
        "std_free_energy": -2.484509229660034,
        "relative_population": 0.4541638560263111
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.96999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]