[
  {
    "molid": "mol7836",
    "smiles": "O=C1CC(=O)N2CCCCC2=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CC(=O)N2CCCCC2=N1",
        "std_free_energy": -5.02402400970459,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1CC(=O)N2CCCCC2=[NH+]1",
        "std_free_energy": 1.968619704246521,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[cH-]c(=O)n2c(n1)CCCC2",
        "std_free_energy": -4.673562049865723,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]