[
  {
    "molid": "mol24409",
    "smiles": "O=S(=O)(O)CC(O)CN(CCO)CCO",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])C[C@H](O)C[NH+](CCO)CCO",
        "std_free_energy": -9.642280578613281,
        "relative_population": 0.9969798158765957
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])C[C@H](O)CN(CCO)CCO",
        "std_free_energy": -6.997182846069336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.59999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.53999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]