[
  {
    "molid": "mol6355",
    "smiles": "Nc1cc(C(=O)O)nc(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1cc(C(=O)[O-])nc(C(=O)O)c1",
        "std_free_energy": -3.7437901496887207,
        "relative_population": 0.18510210587202813
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        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc(C(=O)[O-])[nH+]c(C(=O)O)c1",
        "std_free_energy": -5.202282905578613,
        "relative_population": 0.795841744269853
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        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(C(=O)O)nc(C(=O)O)c1",
        "std_free_energy": 6.645341873168945,
        "relative_population": 0.36761621211598855
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        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(C(=O)O)[nH+]c(C(=O)O)c1",
        "std_free_energy": 6.141700744628906,
        "relative_population": 0.6083075668872697
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+]c1cc(C(=O)[O-])nc(C(=O)[O-])c1",
        "std_free_energy": -12.195409774780273,
        "relative_population": 0.18277440569646317
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1",
        "std_free_energy": -13.686506271362305,
        "relative_population": 0.8118772292276225
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1cc(C(=O)[O-])nc(C(=O)[O-])c1",
        "std_free_energy": -8.404150009155273,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.19,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.1899995803833,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]