[
  {
    "molid": "mol30819",
    "smiles": "O=C(NC(=O)c1ccccc1O)c1ccccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NC(=O)c1ccccc1O)c1ccccc1O",
        "std_free_energy": -5.014516353607178,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([N-]C(=O)c1ccccc1[O-])c1ccccc1[O-]",
        "std_free_energy": 8.64665412902832,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(NC(=O)c1ccccc1O)c1ccccc1[O-]",
        "std_free_energy": -2.925149440765381,
        "relative_population": 0.32260308874146326
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([N-]C(=O)c1ccccc1O)c1ccccc1O",
        "std_free_energy": -3.6669840812683105,
        "relative_population": 0.6773969112585368
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C(NC(=O)c1ccccc1[O-])c1ccccc1[O-]",
        "std_free_energy": 5.848401069641113,
        "relative_population": 0.2079687468174957
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([N-]C(=O)c1ccccc1O)c1ccccc1[O-]",
        "std_free_energy": 4.51118803024292,
        "relative_population": 0.7920312531825043
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.09,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]