[
  {
    "molid": "mol13708",
    "smiles": "NNC(=O)CC(NCCO)C(=O)O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NNC(=O)C[C@@H]([NH2+]CCO)C(=O)O",
        "std_free_energy": -1.0214779376983643,
        "relative_population": 0.6566701591675601
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-]",
        "std_free_energy": -0.3279094696044922,
        "relative_population": 0.32819678524068735
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)O",
        "std_free_energy": 7.564433574676514,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.1300001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.13000011444092,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]