[
  {
    "molid": "mol29386",
    "smiles": "O=C(O)c1ccc(C2NC(C(=O)O)CS2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1",
        "std_free_energy": -2.678380012512207,
        "relative_population": 0.062115797046914785
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1",
        "std_free_energy": -5.375276565551758,
        "relative_population": 0.9214024305785828
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1",
        "std_free_energy": -9.989359855651855,
        "relative_population": 0.3223315155186125
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1ccc([C@H]2N[C@@H](C(=O)[O-])CS2)cc1",
        "std_free_energy": -10.456228256225586,
        "relative_population": 0.5141160240949815
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1",
        "std_free_energy": -9.3109130859375,
        "relative_population": 0.163552460386406
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]