[
  {
    "molid": "mol31403",
    "smiles": "CCCC[C@H](N)C(=O)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC[C@H](N)C(=O)NO",
        "std_free_energy": -5.2627339363098145,
        "relative_population": 0.9412556189122295
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCC[C@H]([NH3+])C(=O)N[O-]",
        "std_free_energy": -2.4887146949768066,
        "relative_population": 0.05874438108777045
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[C@H]([NH3+])C(=O)NO",
        "std_free_energy": -7.473304271697998,
        "relative_population": 0.9997594015632897
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCC[C@H](N)C(=O)N[O-]",
        "std_free_energy": 1.857383131980896,
        "relative_population": 0.5355133732071419
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCC[C@H](N)C(=O)[N-]O",
        "std_free_energy": 1.99967622756958,
        "relative_population": 0.4644866267928582
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]