[
  {
    "molid": "mol5909",
    "smiles": "CCCCNCCC(N)=NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNCCC(N)=NO",
        "std_free_energy": -1.3068463802337646,
        "relative_population": 0.5758756179349265
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCC[NH2+]CCC(N)=N[O-]",
        "std_free_energy": -1.0009814500808716,
        "relative_population": 0.4241243820650735
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[NH2+]CCC(N)=NO",
        "std_free_energy": -9.121363639831543,
        "relative_population": 0.988642441491775
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCC[NH2+]CCC(N)=[NH+]O",
        "std_free_energy": -2.458954095840454,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6000004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]