[
  {
    "molid": "mol34613",
    "smiles": "COc1ccc(N=Nc2c(C)nn(-c3ccccc3)c2N)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(N=[NH+]c2c(C)nn(-c3ccccc3)c2N)cc1",
        "std_free_energy": 2.7651681900024414,
        "relative_population": 0.3656344815969389
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(N=Nc2c(C)[nH+]n(-c3ccccc3)c2N)cc1",
        "std_free_energy": 3.227308750152588,
        "relative_population": 0.23032551479481425
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(N=Nc2c(C)nn(-c3ccccc3)c2[NH3+])cc1",
        "std_free_energy": 2.6652884483337402,
        "relative_population": 0.40404000360824677
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "COc1ccc([NH+]=[NH+]c2c(C)nn(-c3ccccc3)c2N)cc1",
        "std_free_energy": 11.953064918518066,
        "relative_population": 0.9271285374399145
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.71000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]