[
  {
    "molid": "mol17805",
    "smiles": "CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(C[NH+]3CCC4(C=Cc5ccccc54)CC3)cc2)cc1",
        "std_free_energy": -10.657575607299805,
        "relative_population": 0.9998197960535907
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C[NH+]3CCC4(C=Cc5ccccc54)CC3)cc2)cc1",
        "std_free_energy": -5.086233139038086,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]