[
  {
    "molid": "mol18181",
    "smiles": "C[C@H](CO)Nc1cc(C(=O)O)nc(SCc2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](CO)Nc1cc(C(=O)[O-])nc(SCc2ccccc2)[nH+]1",
        "std_free_energy": -2.949087142944336,
        "relative_population": 0.053417247447349596
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](CO)[NH2+]c1cc(C(=O)[O-])nc(SCc2ccccc2)n1",
        "std_free_energy": -4.882167339324951,
        "relative_population": 0.36915399075393146
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@H](CO)Nc1cc(C(=O)[O-])[nH+]c(SCc2ccccc2)n1",
        "std_free_energy": -4.2078857421875,
        "relative_population": 0.18809220203580662
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C[C@H](CO)Nc1cc(C(=O)O)nc(SCc2ccccc2)n1",
        "std_free_energy": -4.935397624969482,
        "relative_population": 0.38933655976291226
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](CO)Nc1cc(C(=O)[O-])nc(SCc2ccccc2)n1",
        "std_free_energy": -9.242284774780273,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]