[
  {
    "molid": "mol17950",
    "smiles": "Cc1ccc2nc3sc(S(C)(=O)=O)nc3c(O)c2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc2nc3sc(S(C)(=O)=O)nc3c(O)c2c1",
        "std_free_energy": -6.400372505187988,
        "relative_population": 0.9999996910280661
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2[nH+]c3sc(S(C)(=O)=O)nc3c(O)c2c1",
        "std_free_energy": 10.62069320678711,
        "relative_population": 0.28247785933440955
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc2nc3sc(S(C)(=O)=O)[nH+]c3c(O)c2c1",
        "std_free_energy": 9.68943977355957,
        "relative_population": 0.7168406760019103
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc2nc3sc(S(C)(=O)=O)nc3c([O-])c2c1",
        "std_free_energy": -3.258730888366699,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]