[
  {
    "molid": "mol14285",
    "smiles": "NCCCCCC#CC#CCCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CCCCCC#CC#CCCC(=O)[O-]",
        "std_free_energy": -11.622345924377441,
        "relative_population": 0.9999921813343124
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCCCC#CC#CCCC(=O)O",
        "std_free_energy": -6.2163238525390625,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCCCCC#CC#CCCC(=O)[O-]",
        "std_free_energy": -2.4024887084960938,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.6999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1700001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.17000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]