[
  {
    "molid": "mol6229",
    "smiles": "CC(C)NCC(O)c1ccc(S(N)(=O)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC[C@@H](O)c1ccc(S(N)(=O)=O)cc1",
        "std_free_energy": -3.8870291709899902,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@@H](O)c1ccc(S(N)(=O)=O)cc1",
        "std_free_energy": -9.249283790588379,
        "relative_population": 0.9930309233262528
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)NC[C@@H](O)c1ccc(S([NH-])(=O)=O)cc1",
        "std_free_energy": 4.091222763061523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]