[
  {
    "molid": "mol10712",
    "smiles": "CCN(CC)CC(=NO)C(C)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)CC(=N[O-])C(C)=O",
        "std_free_energy": -5.194736957550049,
        "relative_population": 0.6108087801863149
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)CC(=NO)C(C)=O",
        "std_free_energy": -4.74402379989624,
        "relative_population": 0.3891912198136851
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CC(=NO)C(C)=O",
        "std_free_energy": -7.544233322143555,
        "relative_population": 0.9968918124148284
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)CC(=N[O-])C(C)=O",
        "std_free_energy": 3.083444118499756,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.4499998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]