[
  {
    "molid": "mol22224",
    "smiles": "NOCCCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]OCCCC(=O)[O-]",
        "std_free_energy": -3.133981704711914,
        "relative_population": 0.3554676276549446
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NOCCCC(=O)O",
        "std_free_energy": -3.7290725708007812,
        "relative_population": 0.6445323723450553
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]OCCCC(=O)O",
        "std_free_energy": 2.066826820373535,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NOCCCC(=O)[O-]",
        "std_free_energy": -7.858051300048828,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]