[
  {
    "molid": "mol5079",
    "smiles": "N#Cc1ccnc2c1ccc1cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccnc2c1ccc1cccnc12",
        "std_free_energy": -7.3218994140625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1cc[nH+]c2c1ccc1cccnc12",
        "std_free_energy": 0.791093111038208,
        "relative_population": 0.44572721753844036
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccnc2c1ccc1ccc[nH+]c12",
        "std_free_energy": 0.5731433033943176,
        "relative_population": 0.5542727824615598
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]