[
  {
    "molid": "mol13832",
    "smiles": "O=c1[nH]c(=O)n(-c2ccccc2)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]c(=O)n(-c2ccccc2)[nH]1",
        "std_free_energy": -3.9818825721740723,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH]c(=[OH+])n(-c2ccccc2)[nH]1",
        "std_free_energy": 21.368980407714844,
        "relative_population": 0.5031437459562811
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1[nH]c(=[OH+])[nH]n1-c1ccccc1",
        "std_free_energy": 21.381555557250977,
        "relative_population": 0.49685625404371897
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[OH+]=c1[nH]c(=[OH+])n(-c2ccccc2)[nH]1",
        "std_free_energy": 21.363933563232422,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1[n-]c(=O)n(-c2ccccc2)[n-]1",
        "std_free_energy": 3.29666805267334,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[n-]c(=O)n(-c2ccccc2)[nH]1",
        "std_free_energy": -7.659705638885498,
        "relative_population": 0.7137340215143411
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[n-]n(-c2ccccc2)c(=O)[nH]1",
        "std_free_energy": -6.746116638183594,
        "relative_population": 0.28626597848565893
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.9000001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.96000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -4.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -4.0999999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 12.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]