[
  {
    "molid": "mol5371",
    "smiles": "CN(C)CC(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)CC(=O)NCC(=O)[O-]",
        "std_free_energy": -11.276139259338379,
        "relative_population": 0.9996894821661608
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CC(=O)NCC(=O)O",
        "std_free_energy": -2.9665496349334717,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)CC(=O)NCC(=O)[O-]",
        "std_free_energy": -8.417186737060547,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.16000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]