[
  {
    "molid": "mol36852",
    "smiles": "COC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1",
        "std_free_energy": -2.9831838607788086,
        "relative_population": 0.9902009090709663
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1",
        "std_free_energy": -4.815492630004883,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.14000034332275,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.84000015258789,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]