[
  {
    "molid": "mol21032",
    "smiles": "COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1S(=O)(=O)c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1S(=O)(=O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -5.468480110168457,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)C[C@H]1c2ccc(Cl)cc2[N-]C(=O)[C@@H]1S(=O)(=O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 0.7077941298484802,
        "relative_population": 0.9044802866471086
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C-]1S(=O)(=O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 2.955821990966797,
        "relative_population": 0.09551971335289135
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]