[
  {
    "molid": "mol16258",
    "smiles": "Cc1nn(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nn(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1CC(=O)O",
        "std_free_energy": -4.9816203117370605,
        "relative_population": 0.9994188283029
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nn(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1CC(=O)[O-]",
        "std_free_energy": -9.270633697509766,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]