[
  {
    "molid": "mol5392",
    "smiles": "NC(N)=NCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(N)=[NH+]CC(=O)[O-]",
        "std_free_energy": -14.342626571655273,
        "relative_population": 0.9999997488362383
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(N)=[NH+]CC(=O)O",
        "std_free_energy": -4.805339813232422,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(N)=NCC(=O)[O-]",
        "std_free_energy": -0.4445410966873169,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.8199999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]