[
  {
    "molid": "mol12870",
    "smiles": "COC(=O)CC(=NO)C(C)=NO",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)CC(=NO)C(C)=N[O-]",
        "std_free_energy": -0.17166364192962646,
        "relative_population": 0.4585323978154641
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)CC(=N[O-])C(C)=NO",
        "std_free_energy": -0.33791592717170715,
        "relative_population": 0.5414676021845359
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COC(=O)CC(=N[O-])C(C)=N[O-]",
        "std_free_energy": 12.913605690002441,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.77,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.55,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.7700005,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.5500001907349,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]