[
  {
    "molid": "mol13911",
    "smiles": "NS(=O)(=O)c1ccccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccccc1C(=O)O",
        "std_free_energy": -2.1518445014953613,
        "relative_population": 0.8887122088852487
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]S(=O)(=O)c1ccccc1C(=O)[O-]",
        "std_free_energy": -0.07419060170650482,
        "relative_population": 0.11128779111475134
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1ccccc1C(=O)[O-]",
        "std_free_energy": -10.72778606414795,
        "relative_population": 0.9999530670197717
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1ccccc1C(=O)[O-]",
        "std_free_energy": -1.1620171070098877,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.1400001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.68,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]