[
  {
    "molid": "mol30923",
    "smiles": "O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1",
        "std_free_energy": -3.6844263076782227,
        "relative_population": 0.9981811527531932
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(O)c2ccc(Nc3ccccc3)cc2c1",
        "std_free_energy": -8.036108016967773,
        "relative_population": 0.9976781706458134
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc([O-])c2ccc(Nc3ccccc3)cc2c1",
        "std_free_energy": -2.434129476547241,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.54,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]