[
  {
    "molid": "mol9463",
    "smiles": "NC(CCCNO)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@H](CCCNO)C(=O)[O-]",
        "std_free_energy": -12.115350723266602,
        "relative_population": 0.9985260950751794
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@H](CCC[NH2+]O)C(=O)[O-]",
        "std_free_energy": -6.14182710647583,
        "relative_population": 0.9705941546352287
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](CCCNO)C(=O)[O-]",
        "std_free_energy": -5.2934112548828125,
        "relative_population": 0.7773451732607368
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@H](CCCN[O-])C(=O)[O-]",
        "std_free_energy": -4.043003082275391,
        "relative_population": 0.22262223411005141
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]