[
  {
    "molid": "mol15625",
    "smiles": "Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1O",
        "std_free_energy": -1.5091938972473145,
        "relative_population": 0.9313348277194906
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)[O-])c1[O-]",
        "std_free_energy": 9.992406845092773,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1O",
        "std_free_energy": -11.701740264892578,
        "relative_population": 0.9994691139168609
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-]",
        "std_free_energy": -2.3671958446502686,
        "relative_population": 0.3376639015390765
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)[O-])c1O",
        "std_free_energy": -3.0409092903137207,
        "relative_population": 0.6623303650269619
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.15,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 12.06,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Datawarrior"
      }
    ]
  }
]