[
  {
    "molid": "mol10273",
    "smiles": "CCN(CC)CCC(=O)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCC(=O)N[O-]",
        "std_free_energy": -3.6729156970977783,
        "relative_population": 0.6852793233313105
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)CCC(=O)NO",
        "std_free_energy": -2.8947746753692627,
        "relative_population": 0.31472067666868964
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCC(=O)NO",
        "std_free_energy": -9.456683158874512,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.14999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]