[
  {
    "molid": "mol9244",
    "smiles": "CN(C)CC(=O)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)CC(=O)N[O-]",
        "std_free_energy": -3.426713228225708,
        "relative_population": 0.12787626101441585
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)CC(=O)NO",
        "std_free_energy": -5.34658145904541,
        "relative_population": 0.8721237389855842
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CC(=O)NO",
        "std_free_energy": -7.698011875152588,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]