[
  {
    "molid": "mol21159",
    "smiles": "CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O",
        "std_free_energy": -3.4237470626831055,
        "relative_population": 0.05242356783354175
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)C[NH+](C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]",
        "std_free_energy": -6.318277835845947,
        "relative_population": 0.9475569409973386
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)C[NH+](C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O",
        "std_free_energy": -5.90705680847168,
        "relative_population": 0.9880423742676053
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)ccc1O",
        "std_free_energy": 0.9270973801612854,
        "relative_population": 0.48096779578618276
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]",
        "std_free_energy": 0.8509317636489868,
        "relative_population": 0.5190322042138172
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]