[
  {
    "molid": "mol9012",
    "smiles": "O=C1NC(=O)C(=NO)C(=O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NC(=O)C(=NO)C(=O)N1",
        "std_free_energy": -2.0845530033111572,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C1[N-]C(=O)C(=N[O-])C(=O)[N-]1",
        "std_free_energy": 2.666043281555176,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1NC(=O)C(=N[O-])C(=O)N1",
        "std_free_energy": -5.744462966918945,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1[N-]C(=O)C(=NO)C(=O)[N-]1",
        "std_free_energy": 1.9979963302612305,
        "relative_population": 0.8820529503237059
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1[N-]C(=O)C(=N[O-])C(=O)N1",
        "std_free_energy": 4.010012626647949,
        "relative_population": 0.11794704967629399
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.41,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.5799999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.57999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.66,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.06,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.0600004196167,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]