[
  {
    "molid": "mol19997",
    "smiles": "O=S1(=O)C[C@@H](Cc2ccc(O)c(Br)c2)[C@H](O)[C@@H](NCc2cccc(C3CC3)c2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S1(=O)C[C@@H](Cc2ccc([O-])c(Br)c2)[C@H](O)[C@@H]([NH2+]Cc2cccc(C3CC3)c2)C1",
        "std_free_energy": -4.310945510864258,
        "relative_population": 0.39613318149939586
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S1(=O)C[C@@H](Cc2ccc(O)c(Br)c2)[C@H](O)[C@@H](NCc2cccc(C3CC3)c2)C1",
        "std_free_energy": -4.732548713684082,
        "relative_population": 0.6038668185006042
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S1(=O)C[C@@H](Cc2ccc(O)c(Br)c2)[C@H](O)[C@@H]([NH2+]Cc2cccc(C3CC3)c2)C1",
        "std_free_energy": -5.858391761779785,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]