[
  {
    "molid": "mol29384",
    "smiles": "NC(Cc1ccc(S(N)(=O)=O)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1",
        "std_free_energy": -11.989578247070312,
        "relative_population": 0.9994877753094986
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1ccc(C[C@@H]([NH3+])C(=O)O)cc1",
        "std_free_energy": -1.8770263195037842,
        "relative_population": 0.3836062526450522
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1ccc(S([NH3+])(=O)=O)cc1)C(=O)[O-]",
        "std_free_energy": -2.3456666469573975,
        "relative_population": 0.6129338206001952
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)[O-]",
        "std_free_energy": -7.8492536544799805,
        "relative_population": 0.9999606463355585
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1ccc(C[C@@H](N)C(=O)[O-])cc1",
        "std_free_energy": 2.2190308570861816,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.26,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]