[
  {
    "molid": "mol518",
    "smiles": "N#Cc1ccc(Cl)cc1O[C@H](CCN)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(Cl)cc1O[C@H](CCN)c1ccccc1",
        "std_free_energy": -2.478637933731079,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(Cl)cc1O[C@H](CC[NH3+])c1ccccc1",
        "std_free_energy": -7.834321022033691,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]