[
  {
    "molid": "mol16630",
    "smiles": "CC(C=O)N(Cc1cc2cc(S(N)(=O)=O)sc2s1)C(C)C=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](C=O)N(Cc1cc2cc(S(N)(=O)=O)sc2s1)[C@@H](C)C=O",
        "std_free_energy": -6.155325889587402,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](C=O)[NH+](Cc1cc2cc(S(N)(=O)=O)sc2s1)[C@@H](C)C=O",
        "std_free_energy": -3.3368406295776367,
        "relative_population": 0.9799806694141838
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]