[
  {
    "molid": "mol9812",
    "smiles": "CC(=O)C(CN(C)C)=NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)C(C[NH+](C)C)=N[O-]",
        "std_free_energy": -4.494441986083984,
        "relative_population": 0.35895631113360565
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)C(CN(C)C)=NO",
        "std_free_energy": -5.074338912963867,
        "relative_population": 0.6410436888663944
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)C(C[NH+](C)C)=NO",
        "std_free_energy": -7.589624404907227,
        "relative_population": 0.9981540168016982
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)C(CN(C)C)=N[O-]",
        "std_free_energy": 1.7055984735488892,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.4499998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.05000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]