[
  {
    "molid": "mol37201",
    "smiles": "O=S(=O)(O)CNc1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)([O-])C[NH2+]c1ccc(Br)cc1",
        "std_free_energy": -1.040094017982483,
        "relative_population": 0.16463478333691478
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(O)CNc1ccc(Br)cc1",
        "std_free_energy": -2.664233446121216,
        "relative_population": 0.8353652166630852
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])CNc1ccc(Br)cc1",
        "std_free_energy": -11.307916641235352,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.239999994635582,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]