[
  {
    "molid": "mol18879",
    "smiles": "CS(=O)(=O)Nc1ccncc1Oc1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccncc1Oc1ccc(Br)cc1",
        "std_free_energy": -5.604632377624512,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)[NH2+]c1ccncc1Oc1ccc(Br)cc1",
        "std_free_energy": 1.1924484968185425,
        "relative_population": 0.5397185694929325
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1cc[nH+]cc1Oc1ccc(Br)cc1",
        "std_free_energy": 1.3516582250595093,
        "relative_population": 0.46028143050706743
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CS(=O)(=O)[N-]c1ccncc1Oc1ccc(Br)cc1",
        "std_free_energy": -1.5930932760238647,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.86,
        "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"
      }
    ]
  }
]