[
  {
    "molid": "mol38618",
    "smiles": "NCCCCC(NO)C(=O)O",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CCCC[C@H](NO)C(=O)O",
        "std_free_energy": -5.5812788009643555,
        "relative_population": 0.17535144315489104
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]CCCC[C@H]([NH2+]O)C(=O)[O-]",
        "std_free_energy": -7.126996994018555,
        "relative_population": 0.8226331876021447
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CCCC[C@H]([NH2+]O)C(=O)O",
        "std_free_energy": 1.524067759513855,
        "relative_population": 0.9923188862574825
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.13000011444092,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]