[
  {
    "molid": "mol35081",
    "smiles": "NC(CS(=O)(=O)O)P(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CS(=O)(=O)[O-])P(=O)(O)O",
        "std_free_energy": -5.868845462799072,
        "relative_population": 0.4302864445953182
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CS(=O)(=O)O)P(=O)([O-])O",
        "std_free_energy": -6.149061679840088,
        "relative_population": 0.5694479337261573
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+][C@@H](CS(=O)(=O)[O-])P(=O)([O-])O",
        "std_free_energy": -12.244656562805176,
        "relative_population": 0.6317693766679784
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@@H](CS(=O)(=O)O)P(=O)([O-])[O-]",
        "std_free_energy": -11.593170166015625,
        "relative_population": 0.32932266684271766
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.699999988079071,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]