[
  {
    "molid": "mol38547",
    "smiles": "O=P(O)(O)CSc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=P(O)(O)CSc1ccccc1",
        "std_free_energy": -0.9450002908706665,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=P([O-])(O)CSc1ccccc1",
        "std_free_energy": -12.138917922973633,
        "relative_population": 0.9999949314944897
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=P([O-])([O-])CSc1ccccc1",
        "std_free_energy": -12.21423625946045,
        "relative_population": 0.9999997069096008
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.84999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]