[
  {
    "molid": "mol31664",
    "smiles": "Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O",
        "std_free_energy": -4.404318809509277,
        "relative_population": 0.9999970881565213
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1[O-]",
        "std_free_energy": -4.066893100738525,
        "relative_population": 0.9404185158275645
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cccc(C)c1[N-]C(=O)c1cc(S([NH-])(=O)=O)c(Cl)cc1O",
        "std_free_energy": 7.0049614906311035,
        "relative_population": 0.2872704238049985
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1cccc(C)c1NC(=O)c1cc(S([NH-])(=O)=O)c(Cl)cc1[O-]",
        "std_free_energy": 6.864001750946045,
        "relative_population": 0.33075692995986505
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cc1cccc(C)c1[N-]C(=O)c1cc(S(N)(=O)=O)c(Cl)cc1[O-]",
        "std_free_energy": 6.720036506652832,
        "relative_population": 0.38197264623513644
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.47,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]