[
  {
    "molid": "mol9462",
    "smiles": "CN(C)CCC(=O)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)CCC(=O)N[O-]",
        "std_free_energy": -3.3506689071655273,
        "relative_population": 0.2820109691535938
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)CCC(=O)NO",
        "std_free_energy": -4.285177230834961,
        "relative_population": 0.7179890308464062
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCC(=O)NO",
        "std_free_energy": -9.213214874267578,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]