[
  {
    "molid": "mol6174",
    "smiles": "CCN(CC)CC#CC(O)(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CC#CC(O)(c1ccccc1)c1ccccc1",
        "std_free_energy": -4.668384552001953,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CC#CC(O)(c1ccccc1)c1ccccc1",
        "std_free_energy": -7.954380035400391,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]