[
  {
    "molid": "mol15237",
    "smiles": "CS(=O)(=O)Nc1ccc(CC(N)C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1",
        "std_free_energy": -11.448172569274902,
        "relative_population": 0.999136974329091
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)[NH2+]c1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1",
        "std_free_energy": -2.7181880474090576,
        "relative_population": 0.5769561076254424
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)O)cc1",
        "std_free_energy": -2.402430534362793,
        "relative_population": 0.42073731353707877
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.1500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]