[
  {
    "molid": "mol9917",
    "smiles": "O=C(O)CN(CCS)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CCS)CC(=O)O",
        "std_free_energy": -3.8755178451538086,
        "relative_population": 0.915246620658956
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)CN(CCS)CC(=O)O",
        "std_free_energy": -1.4953784942626953,
        "relative_population": 0.08469480018812917
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC[S-])CC(=O)[O-]",
        "std_free_energy": 1.4346377849578857,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CCS)CC(=O)[O-]",
        "std_free_energy": -12.889488220214844,
        "relative_population": 0.9647494853264165
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CCS)CC(=O)[O-]",
        "std_free_energy": -9.481534957885742,
        "relative_population": 0.9284536254591016
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CC[S-])CC(=O)[O-]",
        "std_free_energy": -6.914272785186768,
        "relative_population": 0.07125452038891451
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.14000010490417,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.17,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.17000007629395,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.79,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]