[
  {
    "molid": "mol14612",
    "smiles": "NCCCCCCC#CC#CCCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCCCCCC#CC#CCCC(=O)[O-]",
        "std_free_energy": -11.579643249511719,
        "relative_population": 0.9999934779850779
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCCCCC#CC#CCCC(=O)O",
        "std_free_energy": -6.327613830566406,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCCCCCC#CC#CCCC(=O)[O-]",
        "std_free_energy": -2.070746660232544,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.7399997711182,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.21000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]