[
  {
    "molid": "mol5996",
    "smiles": "O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1",
        "std_free_energy": -3.0650572776794434,
        "relative_population": 0.09273779602214338
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)CC(=O)Nc1ccc(Br)cc1",
        "std_free_energy": -5.345712661743164,
        "relative_population": 0.9072622039778566
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[NH+](CC(=O)O)CC(=O)Nc1ccc(Br)cc1",
        "std_free_energy": 6.379412651062012,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])CC(=O)Nc1ccc(Br)cc1",
        "std_free_energy": -12.887964248657227,
        "relative_population": 0.9547082420530895
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])CC(=O)Nc1ccc(Br)cc1",
        "std_free_energy": -11.245193481445312,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]