[
  {
    "molid": "mol13335",
    "smiles": "NCCCCC#CC#CCCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCCCC#CC#CCCC(=O)[O-]",
        "std_free_energy": -11.546723365783691,
        "relative_population": 0.9999896899472887
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCCC#CC#CCCC(=O)O",
        "std_free_energy": -5.520114898681641,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCCCC#CC#CCCC(=O)[O-]",
        "std_free_energy": -2.650967597961426,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.5299997329712,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]