[
  {
    "molid": "mol5751",
    "smiles": "Nc1ccc(N=Nc2ccccc2)c(N)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(N=Nc2ccccc2)c(N)c1",
        "std_free_energy": -7.385804653167725,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(N=[NH+]c2ccccc2)c(N)c1",
        "std_free_energy": 0.23942263424396515,
        "relative_population": 0.23200713894179475
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(N=Nc2ccccc2)c([NH3+])c1",
        "std_free_energy": -0.23151056468486786,
        "relative_population": 0.3715566496226315
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])ccc1N=Nc1ccccc1",
        "std_free_energy": -0.29632437229156494,
        "relative_population": 0.39643621143557367
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]