[
  {
    "molid": "mol12315",
    "smiles": "O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1C(CC[S@@+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1",
        "std_free_energy": -5.113523483276367,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[c-](CC[S@@+]([O-])c2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1",
        "std_free_energy": -1.2301177978515625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.585,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]