[
  {
    "molid": "mol3343",
    "smiles": "CCN(CC)c1ccc(S(N)(=O)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1ccc(S(N)(=O)=O)cc1",
        "std_free_energy": -6.953433036804199,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1ccc(S(N)(=O)=O)cc1",
        "std_free_energy": -0.2004687786102295,
        "relative_population": 0.6835499383592823
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1ccc(S([NH3+])(=O)=O)cc1",
        "std_free_energy": 0.5696654915809631,
        "relative_population": 0.31645006164071765
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.752,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.75199997425079,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]