[
  {
    "molid": "mol14616",
    "smiles": "O=C(O)CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O",
        "std_free_energy": -4.812788963317871,
        "relative_population": 0.7502286018222958
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O",
        "std_free_energy": -3.008275270462036,
        "relative_population": 0.12345346329885999
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC[NH2+]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-]",
        "std_free_energy": -3.0296499729156494,
        "relative_population": 0.12612064793536742
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-]",
        "std_free_energy": -13.023637771606445,
        "relative_population": 0.9516424605696099
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-]",
        "std_free_energy": -10.51866626739502,
        "relative_population": 0.9999587312353552
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.1500001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.75,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]