[
  {
    "molid": "mol10808",
    "smiles": "O=C(O)CSCCN(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CCSCC(=O)O)CC(=O)O",
        "std_free_energy": -1.8428864479064941,
        "relative_population": 0.5386597219143049
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])CSCC[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": -0.7689305543899536,
        "relative_population": 0.18403540624228978
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)CSCCN(CC(=O)O)CC(=O)O",
        "std_free_energy": -1.1789199113845825,
        "relative_population": 0.2773048718434052
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CSCC[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": 6.828949451446533,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])CSCC[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -14.054210662841797,
        "relative_population": 0.9413445571438891
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CSCCN(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -9.257017135620117,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CSCCN(CC(=O)O)CC(=O)O",
        "std_free_energy": -7.897830486297607,
        "relative_population": 0.26638682565925276
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CCSCC(=O)O)CC(=O)[O-]",
        "std_free_energy": -8.267327308654785,
        "relative_population": 0.38546342301510544
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])CN(CCSCC(=O)O)CC(=O)O",
        "std_free_energy": -8.01717472076416,
        "relative_population": 0.3001534124190601
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.29999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.23,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]