[
  {
    "molid": "mol25984",
    "smiles": "Cc1ccc(-c2nnn(CC(=O)O)n2)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc(-c2nnn(CC(=O)O)n2)cc1",
        "std_free_energy": -2.6627578735351562,
        "relative_population": 0.99976284553702
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(-c2n[nH+]n(CC(=O)O)n2)cc1",
        "std_free_energy": 9.873186111450195,
        "relative_population": 0.21945072352157638
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1ccc(-c2nnn(CC(=O)O)[nH+]2)cc1",
        "std_free_energy": 9.5767822265625,
        "relative_population": 0.29516413693346893
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Cc1ccc(-c2nn(CC(=O)O)n[nH+]2)cc1",
        "std_free_energy": 9.080836296081543,
        "relative_population": 0.4846744984823523
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(-c2nnn(CC(=O)[O-])n2)cc1",
        "std_free_energy": -12.3983793258667,
        "relative_population": 0.9999070802034838
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.28999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -3.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]