[
  {
    "molid": "mol26214",
    "smiles": "Oc1ncc2c(n1)NC(O)C=N2",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]c1ncc2c(n1)N[C@@H](O)C=N2",
        "std_free_energy": -0.7783812284469604,
        "relative_population": 0.5171146255544659
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Oc1ncc2c(n1)[N-][C@@H](O)C=N2",
        "std_free_energy": -0.7027096748352051,
        "relative_population": 0.47942765603803084
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ncc2c(n1)[N-][C@@H](O)C=N2",
        "std_free_energy": 9.17535400390625,
        "relative_population": 0.06840585237484208
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Oc1ncc2c(n1)[N-][C-](O)C=N2",
        "std_free_energy": 7.626971244812012,
        "relative_population": 0.32177133100170957
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[O-][C@H]1C=Nc2cnc(O)nc2[N-]1",
        "std_free_energy": 8.54902172088623,
        "relative_population": 0.12796933501516752
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      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "[O-]c1ncc2c(n1)N[C-](O)C=N2",
        "std_free_energy": 9.481097221374512,
        "relative_population": 0.050386090988312926
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      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "[O-][C-]1C=Nc2cnc(O)nc2N1",
        "std_free_energy": 7.37654447555542,
        "relative_population": 0.41333893007978134
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    ],
    "macro_pka_values": [
      {
        "pka_value": 11.05,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]