[
  {
    "molid": "mol9226",
    "smiles": "CC(=NO)C(CO)=NO",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC(=N[O-])C([CH-][O-])=NO",
        "std_free_energy": 14.985614776611328,
        "relative_population": 0.5447534315987879
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "CC(=NO)C([CH-][O-])=N[O-]",
        "std_free_energy": 15.990469932556152,
        "relative_population": 0.199432955513894
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "CC(=N[O-])C([CH-]O)=N[O-]",
        "std_free_energy": 16.33002471923828,
        "relative_population": 0.14201367142093768
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "CC(=N[O-])C(C[O-])=N[O-]",
        "std_free_energy": 16.55150604248047,
        "relative_population": 0.11379994146638053
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=N[O-])C(CO)=NO",
        "std_free_energy": 0.29826468229293823,
        "relative_population": 0.27183831072610465
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=NO)C(CO)=N[O-]",
        "std_free_energy": -0.687050998210907,
        "relative_population": 0.7281616892738954
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=N[O-])C(CO)=N[O-]",
        "std_free_energy": 14.817916870117188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.05,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.1000003814697,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.1,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 12.1000003814697,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]