[
  {
    "molid": "mol8086",
    "smiles": "Nc1cnc2c(O)ncnc2n1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Nc1cnc2c(O)ncnc2n1",
        "std_free_energy": -7.649830341339111,
        "relative_population": 0.9999908137359288
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1c[nH+]c2c(O)ncnc2n1",
        "std_free_energy": 1.1859545707702637,
        "relative_population": 0.16415033521889857
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cnc2c(O)[nH+]cnc2n1",
        "std_free_energy": 1.0811238288879395,
        "relative_population": 0.18229266189692195
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1cnc2c(O)nc[nH+]c2n1",
        "std_free_energy": 0.5620028376579285,
        "relative_population": 0.30635189325989176
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "Nc1cnc2c(O)ncnc2[nH+]1",
        "std_free_energy": 1.2420834302902222,
        "relative_population": 0.15519056704851664
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "[NH3+]c1cnc2c(O)ncnc2n1",
        "std_free_energy": 1.0292699337005615,
        "relative_population": 0.19199461469388615
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cnc2c([O-])ncnc2n1",
        "std_free_energy": -1.7377530336380005,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]