[
  {
    "molid": "mol9070",
    "smiles": "NCCC(=O)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCC(=O)NO",
        "std_free_energy": -3.5179483890533447,
        "relative_population": 0.5112076102905001
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCC(=O)N[O-]",
        "std_free_energy": -3.4731104373931885,
        "relative_population": 0.4887923897095
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCC(=O)NO",
        "std_free_energy": -9.164619445800781,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCC(=O)N[O-]",
        "std_free_energy": 3.3186492919921875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]