[
  {
    "molid": "mol14987",
    "smiles": "O=[N+]([O-])c1cccc2nccc(NCCCO)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cccc2nccc(NCCCO)c12",
        "std_free_energy": -5.154745101928711,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc2[nH+]ccc(NCCCO)c12",
        "std_free_energy": -6.175370216369629,
        "relative_population": 0.4154953447882315
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc2nccc([NH2+]CCCO)c12",
        "std_free_energy": -6.516663551330566,
        "relative_population": 0.5845046552117685
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.0599999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.05999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]