[
  {
    "molid": "mol29406",
    "smiles": "CSCCN(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CSCC[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -5.513091564178467,
        "relative_population": 0.9753316687153893
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSCCN(CC(=O)O)CC(O)=[OH+]",
        "std_free_energy": 7.2546305656433105,
        "relative_population": 0.17170720582031346
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSCC[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": 5.681054592132568,
        "relative_population": 0.8282927941796865
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CSCC[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.512900352478027,
        "relative_population": 0.9890181961513622
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CSCCN(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -8.277937889099121,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.91,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]