[
  {
    "molid": "mol26239",
    "smiles": "Cc1ncc2c(n1)NC(O)C(O)=N2",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ncc2c(n1)N[C@H](O)C([O-])=N2",
        "std_free_energy": -1.0200786590576172,
        "relative_population": 0.4369940552814147
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1ncc2c(n1)N[C-](O)C(O)=N2",
        "std_free_energy": -0.956096887588501,
        "relative_population": 0.4099100806096371
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      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Cc1ncc2c(n1)[N-][C@H](O)C(O)=N2",
        "std_free_energy": 0.042624637484550476,
        "relative_population": 0.15099040548864257
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ncc2c(n1)[N-][C-](O)C(O)=N2",
        "std_free_energy": 6.895235061645508,
        "relative_population": 0.4703678762064041
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "Cc1ncc2c(n1)N[C-](O)C([O-])=N2",
        "std_free_energy": 8.947242736816406,
        "relative_population": 0.060431314870223726
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "Cc1ncc2c(n1)[N-][C@H]([O-])C(O)=N2",
        "std_free_energy": 8.041507720947266,
        "relative_population": 0.14949193495305063
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      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "Cc1ncc2c(n1)N[C-]([O-])C(O)=N2",
        "std_free_energy": 7.456562519073486,
        "relative_population": 0.2683219717224473
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.05,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]