[
  {
    "molid": "mol29394",
    "smiles": "O=C(O)C1CSC(c2ccc(C3NC(C(=O)O)CS3)cc2)N1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3[NH2+][C@@H](C(=O)[O-])CS3)cc2)[NH2+]1",
        "std_free_energy": -9.790876388549805,
        "relative_population": 0.9503153015913431
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3N[C@@H](C(=O)O)CS3)cc2)N1",
        "std_free_energy": -9.958466529846191,
        "relative_population": 0.15560277226994554
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3N[C@@H](C(=O)[O-])CS3)cc2)[NH2+]1",
        "std_free_energy": -11.64978313446045,
        "relative_population": 0.8443972277300545
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]