[
  {
    "molid": "mol9649",
    "smiles": "Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1",
        "std_free_energy": -5.580957889556885,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Nc1nc(=O)c2[n-]c(=O)c(=O)[n-]c2[n-]1",
        "std_free_energy": 6.5735883712768555,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc(=O)c2[n-]c(=O)c(=O)[nH]c2[nH]1",
        "std_free_energy": -4.20061731338501,
        "relative_population": 0.21006112050930462
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[n-]1",
        "std_free_energy": -4.874966621398926,
        "relative_population": 0.41229860095137655
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1nc(=O)c2[nH]c(=O)c(=O)[n-]c2[nH]1",
        "std_free_energy": -4.787160873413086,
        "relative_population": 0.37764027853931886
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1nc(=O)c2[n-]c(=O)c(=O)[nH]c2[n-]1",
        "std_free_energy": 5.1155476570129395,
        "relative_population": 0.3531369347342689
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Nc1nc(=O)c2[nH]c(=O)c(=O)[n-]c2[n-]1",
        "std_free_energy": 5.230418682098389,
        "relative_population": 0.31481490839278664
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Nc1nc(=O)c2[n-]c(=O)c(=O)[n-]c2[nH]1",
        "std_free_energy": 5.177123546600342,
        "relative_population": 0.33204815687294437
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.78,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.6,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]