[
  {
    "molid": "mol9821",
    "smiles": "CC(=NO)C(CN(C)C)=NO",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=N[O-])C(C[NH+](C)C)=NO",
        "std_free_energy": -4.321338176727295,
        "relative_population": 0.17295905101341738
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(=NO)C(C[NH+](C)C)=N[O-]",
        "std_free_energy": -4.851738929748535,
        "relative_population": 0.2939635029941033
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CC(=NO)C(CN(C)C)=NO",
        "std_free_energy": -5.4447832107543945,
        "relative_population": 0.531923616572843
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=N[O-])C(CN(C)C)=NO",
        "std_free_energy": 3.4435696601867676,
        "relative_population": 0.6464881456499209
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(=NO)C(CN(C)C)=N[O-]",
        "std_free_energy": 4.0579304695129395,
        "relative_population": 0.34974140988770475
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=N[O-])C(CN(C)C)=N[O-]",
        "std_free_energy": 16.565542221069336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.3999996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.45,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 12.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.6000003814697,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]