[
  {
    "molid": "mol25986",
    "smiles": "Cc1ccc(-c2nnnn2CC(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ccc(-c2nnnn2CC(=O)O)cc1",
        "std_free_energy": -2.2709665298461914,
        "relative_population": 0.9999743890670474
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(-c2[nH+]nnn2CC(=O)O)cc1",
        "std_free_energy": 12.874919891357422,
        "relative_population": 0.6451089953472273
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(-c2n[nH+]nn2CC(=O)O)cc1",
        "std_free_energy": 14.276877403259277,
        "relative_population": 0.1587708195034082
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Cc1ccc(-c2nn[nH+]n2CC(=O)O)cc1",
        "std_free_energy": 14.074968338012695,
        "relative_population": 0.19429368234401534
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc(-c2[nH+][nH+][nH+]n2CC(=O)[O-])cc1",
        "std_free_energy": 15.59416389465332,
        "relative_population": 0.9727483219127842
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccc(-c2nnnn2CC(=O)[O-])cc1",
        "std_free_energy": -12.608636856079102,
        "relative_population": 0.999996092916998
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.23000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -2.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]