[
  {
    "molid": "mol14418",
    "smiles": "CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1O)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1O)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1",
        "std_free_energy": -4.369584083557129,
        "relative_population": 0.999999060630689
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1",
        "std_free_energy": -4.817191123962402,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      }
    ]
  }
]