[
  {
    "molid": "mol30755",
    "smiles": "Nc1cccc2c(O)c(S(=O)(=O)O)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1cccc2c(O)c(S(=O)(=O)[O-])ccc12",
        "std_free_energy": -3.2510986328125,
        "relative_population": 0.5999484602401554
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cccc2c(O)c(S(=O)(=O)O)ccc12",
        "std_free_energy": -2.84584641456604,
        "relative_population": 0.400050797854207
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cccc2c(O)c(S(=O)(=O)[O-])ccc12",
        "std_free_energy": -9.745115280151367,
        "relative_population": 0.999432155061084
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1cccc2c([O-])c(S(=O)(=O)[O-])ccc12",
        "std_free_energy": -1.0541431903839111,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]