[
  {
    "molid": "mol8477",
    "smiles": "NC1(C(=O)O)CCCCCC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]C1(C(=O)[O-])CCCCCC1",
        "std_free_energy": -12.207036972045898,
        "relative_population": 0.9999867471902409
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]C1(C(=O)O)CCCCCC1",
        "std_free_energy": -3.1887481212615967,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC1(C(=O)[O-])CCCCCC1",
        "std_free_energy": -4.458765983581543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]