[
  {
    "molid": "mol36805",
    "smiles": "O=[N+]([O-])c1cccc2nccc(NCC(O)CO)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cccc2nccc(NC[C@H](O)CO)c12",
        "std_free_energy": -5.639495372772217,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc2[nH+]ccc(NC[C@H](O)CO)c12",
        "std_free_energy": -5.790299415588379,
        "relative_population": 0.3327919720235649
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc2nccc([NH2+]C[C@H](O)CO)c12",
        "std_free_energy": -6.485883712768555,
        "relative_population": 0.6672080279764351
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]