[
  {
    "molid": "mol272",
    "smiles": "O=S(=O)(CCN1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(CC[NH+]1CCC(Cc2ccccc2)CC1)c1ccc([O-])cc1",
        "std_free_energy": -4.087492942810059,
        "relative_population": 0.34073118380232015
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(CCN1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1",
        "std_free_energy": -4.747530460357666,
        "relative_population": 0.65926881619768
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(CC[NH+]1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1",
        "std_free_energy": -6.468130588531494,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]