[
  {
    "molid": "mol18880",
    "smiles": "CS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1",
        "std_free_energy": -5.565643787384033,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)[NH2+]c1ccncc1Oc1ccc(Cl)cc1",
        "std_free_energy": 1.5204715728759766,
        "relative_population": 0.5350102914791622
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1cc[nH+]cc1Oc1ccc(Cl)cc1",
        "std_free_energy": 1.6607422828674316,
        "relative_population": 0.4649897085208377
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CS(=O)(=O)[N-]c1ccncc1Oc1ccc(Cl)cc1",
        "std_free_energy": -1.5988690853118896,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]