[
  {
    "molid": "mol22759",
    "smiles": "Nc1ccc(C(=O)O)c(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ccc(C(=O)O)c(C(=O)[O-])c1",
        "std_free_energy": -0.21545830368995667,
        "relative_population": 0.051816647903270785
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        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1ccc(C(=O)O)c(C(=O)O)c1",
        "std_free_energy": -3.0858497619628906,
        "relative_population": 0.9142489824118104
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(C(=O)O)c(C(=O)[O-])c1",
        "std_free_energy": -9.774849891662598,
        "relative_population": 0.6477264279288014
      },
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        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccc(C(=O)[O-])c(C(=O)O)c1",
        "std_free_energy": -9.140518188476562,
        "relative_population": 0.3434826925836049
      },
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        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccc(C(=O)[O-])c(C(=O)[O-])c1",
        "std_free_energy": -11.864866256713867,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.29999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.90000009536743,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]