[
  {
    "molid": "mol35938",
    "smiles": "O=[N+]([O-])c1cccc2nccc(NCCN3CCOCC3)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cccc2nccc(NCCN3CCOCC3)c12",
        "std_free_energy": -5.819565296173096,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc2[nH+]ccc(NCCN3CCOCC3)c12",
        "std_free_energy": -6.128761291503906,
        "relative_population": 0.25422206383232154
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc2nccc([NH2+]CCN3CCOCC3)c12",
        "std_free_energy": -6.629054546356201,
        "relative_population": 0.4192642573732355
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc2nccc(NCC[NH+]3CCOCC3)c12",
        "std_free_energy": -6.379024982452393,
        "relative_population": 0.3265136787944429
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.78000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]