[
  {
    "molid": "mol25985",
    "smiles": "Cc1cccc(-c2nnn(CC(=O)O)n2)c1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1cccc(-c2nnn(CC(=O)O)n2)c1",
        "std_free_energy": -2.6036810874938965,
        "relative_population": 0.9998756775875228
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(-c2nn(CC(=O)O)n[nH+]2)c1",
        "std_free_energy": 9.379742622375488,
        "relative_population": 0.4188871715713338
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cccc(-c2n[nH+]n(CC(=O)O)n2)c1",
        "std_free_energy": 9.87247085571289,
        "relative_population": 0.2559221687831878
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1cccc(-c2nnn(CC(=O)O)[nH+]2)c1",
        "std_free_energy": 9.639002799987793,
        "relative_population": 0.32322265683650897
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cccc(-c2nnn(CC(=O)[O-])n2)c1",
        "std_free_energy": -12.395435333251953,
        "relative_population": 0.9999105453341246
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.29999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -4.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]