[
  {
    "molid": "mol1958",
    "smiles": "CCN(CC)CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1",
        "std_free_energy": -5.072175979614258,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1",
        "std_free_energy": -7.313631057739258,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]