[
  {
    "molid": "mol12953",
    "smiles": "Cn1nnc(CC(=O)O)n1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cn1nnc(CC(=O)O)n1",
        "std_free_energy": -3.1221132278442383,
        "relative_population": 0.9840159500984376
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1nnc(CC(=O)[O-])n1",
        "std_free_energy": -10.72799301147461,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.4400001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.44000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]