[
  {
    "molid": "mol18085",
    "smiles": "CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1",
        "std_free_energy": -5.632684707641602,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H](NC(=O)c1ccccc1[NH2+]S(=O)(=O)c1ccccc1)c1ccccc1",
        "std_free_energy": 4.255768775939941,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]