[
  {
    "molid": "mol36462",
    "smiles": "CC(=O)NC1=NC(=O)CN1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)NC1=NC(=O)CN1C",
        "std_free_energy": -6.856476783752441,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)NC1=[NH+]C(=O)CN1C",
        "std_free_energy": 0.35449111461639404,
        "relative_population": 0.9599583584224298
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)[N-]C1=NC(=O)CN1C",
        "std_free_energy": -0.4569464921951294,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.35000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.50999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]