[
  {
    "molid": "mol9833",
    "smiles": "NC(CCCCNO)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CCCCNO)C(=O)[O-]",
        "std_free_energy": -11.620731353759766,
        "relative_population": 0.9947468049853095
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CCCC[NH2+]O)C(=O)[O-]",
        "std_free_energy": -6.4068284034729,
        "relative_population": 0.9672129288729161
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](CCCCNO)C(=O)[O-]",
        "std_free_energy": -4.669934272766113,
        "relative_population": 0.6665243634055613
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@@H](CCCCN[O-])C(=O)[O-]",
        "std_free_energy": -3.977074146270752,
        "relative_population": 0.3333578596983323
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]