[
  {
    "molid": "mol13403",
    "smiles": "Cc1cnc(-c2ccccc2)c(O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(-c2ccccc2)c(O)n1",
        "std_free_energy": -19.69843292236328,
        "relative_population": 0.999999991119319
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(-c2ccccc2)c(O)n1",
        "std_free_energy": -6.857515335083008,
        "relative_population": 0.7127942028181229
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc(-c2ccccc2)c(O)[nH+]1",
        "std_free_energy": -5.948521614074707,
        "relative_population": 0.28720579718187705
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c[nH+]c(-c2ccccc2)c(O)[nH+]1",
        "std_free_energy": 21.405784606933594,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
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        "smiles": "Cc1cnc(-c2ccccc2)c([O-])n1",
        "std_free_energy": -13.789230346679688,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3000002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.69999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -6.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]