[
  {
    "molid": "mol2816",
    "smiles": "CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1",
        "std_free_energy": -6.470420837402344,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCS(=O)(=O)c1ccc(CC(=O)[N-]c2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1",
        "std_free_energy": -3.006601333618164,
        "relative_population": 0.9701868976093184
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]