[
  {
    "molid": "mol34360",
    "smiles": "CNCC(=O)N(C)CC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH2+]CC(=O)N(C)CC(=O)[O-]",
        "std_free_energy": -11.62597370147705,
        "relative_population": 0.9999771365105911
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]CC(=O)N(C)CC(=O)O",
        "std_free_energy": -3.6186742782592773,
        "relative_population": 0.9966262363458942
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNCC(=O)N(C)CC(=O)[O-]",
        "std_free_energy": -5.977972030639648,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.10000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.92000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.55999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]