[
  {
    "molid": "mol34859",
    "smiles": "COc1ccccc1C(=O)Nc1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1C(=O)Nc1nnn[nH]1",
        "std_free_energy": -5.245830535888672,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccccc1C(=O)[N-]c1nnn[nH]1",
        "std_free_energy": -2.5672318935394287,
        "relative_population": 0.12843749383607106
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccccc1C(=O)Nc1nnn[n-]1",
        "std_free_energy": -4.482077121734619,
        "relative_population": 0.8715625061639289
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.09000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]