[
  {
    "molid": "mol7035",
    "smiles": "Nc1cc(O)nc(O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(O)nc(O)n1",
        "std_free_energy": -5.947488784790039,
        "relative_population": 0.9968779887684127
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(O)[nH+]c(O)n1",
        "std_free_energy": 5.552554607391357,
        "relative_population": 0.6001948982261364
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(O)nc(O)[nH+]1",
        "std_free_energy": 6.4792351722717285,
        "relative_population": 0.23759650266736335
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1cc(O)nc(O)n1",
        "std_free_energy": 6.892969131469727,
        "relative_population": 0.15709330194976193
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(O)nc([O-])n1",
        "std_free_energy": -3.1092123985290527,
        "relative_population": 0.18635002740162512
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1cc([O-])nc(O)n1",
        "std_free_energy": -4.583115100860596,
        "relative_population": 0.8136493305242108
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1cc([O-])nc([O-])n1",
        "std_free_energy": 11.134575843811035,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.61999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.6899995803833,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 15.32,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 15.3199996948242,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]