[
  {
    "molid": "mol3065",
    "smiles": "NCC(=O)NN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC(=O)NN",
        "std_free_energy": -5.381535530090332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NNC(=O)C[NH3+]",
        "std_free_energy": -8.08328628540039,
        "relative_population": 0.9914279830272581
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC(=O)N[NH3+]",
        "std_free_energy": 1.3016347885131836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.6900001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.69000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.38000011444092,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]