[
  {
    "molid": "mol8539",
    "smiles": "N=C(N)NOCCCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC(=[NH2+])NOCCCC(=O)[O-]",
        "std_free_energy": -9.363635063171387,
        "relative_population": 0.9991938153389611
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[NH2+])NOCCCC(=O)O",
        "std_free_energy": -4.019066333770752,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N=C(N)NOCCCC(=O)[O-]",
        "std_free_energy": -5.297906875610352,
        "relative_population": 0.9998838513434567
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]