[
  {
    "molid": "mol6774",
    "smiles": "N#Cc1nccnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1nccnc1N",
        "std_free_energy": -8.906044006347656,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1nccnc1[NH3+]",
        "std_free_energy": 4.685969829559326,
        "relative_population": 0.47220787199735625
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1[nH+]ccnc1N",
        "std_free_energy": 5.850584030151367,
        "relative_population": 0.14734917272538486
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ncc[nH+]c1N",
        "std_free_energy": 4.902052879333496,
        "relative_population": 0.38044295527725874
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.430000007152557,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]