[
  {
    "molid": "mol14470",
    "smiles": "CCOP(=O)(O)NS(=O)(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCO[P@](=O)(O)NS(=O)(=O)c1ccccc1",
        "std_free_energy": -0.857772171497345,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCO[P@](=O)([O-])NS(=O)(=O)c1ccccc1",
        "std_free_energy": -12.272563934326172,
        "relative_population": 0.6686032934633259
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCO[P@](=O)(O)[N-]S(=O)(=O)c1ccccc1",
        "std_free_energy": -11.57068920135498,
        "relative_population": 0.3313967065366741
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCO[P@](=O)([O-])[N-]S(=O)(=O)c1ccccc1",
        "std_free_energy": -12.897825241088867,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.79999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]