[
  {
    "molid": "mol12890",
    "smiles": "NCCC#CC#CCCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCC#CC#CCCC(=O)[O-]",
        "std_free_energy": -10.985486030578613,
        "relative_population": 0.9999280684487964
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCC#CC#CCCC(=O)O",
        "std_free_energy": -5.072413444519043,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCC#CC#CCCC(=O)[O-]",
        "std_free_energy": -4.940835475921631,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.2700005,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.27000045776367,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]