[
  {
    "molid": "mol582",
    "smiles": "O=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2)CC1",
        "std_free_energy": -6.447704792022705,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1",
        "std_free_energy": -5.869856834411621,
        "relative_population": 0.995018229321999
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]