[
  {
    "molid": "mol31450",
    "smiles": "O=C(O)/C=C/C(=O)NOCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)/C=C/C(=O)NOCc1ccccc1",
        "std_free_energy": -3.5218300819396973,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])/C=C/C(=O)NOCc1ccccc1",
        "std_free_energy": -9.82193374633789,
        "relative_population": 0.9994629426319072
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])/C=C/C(=O)[N-]OCc1ccccc1",
        "std_free_energy": -1.2749465703964233,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]