[
  {
    "molid": "mol75",
    "smiles": "N#Cc1ccc2c(c1)N(CCCCN1CCC(O)CC1)c1ccccc1S2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc2c(c1)N(CCCCN1CCC(O)CC1)c1ccccc1S2",
        "std_free_energy": -4.156805992126465,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc2c(c1)N(CCCC[NH+]1CCC(O)CC1)c1ccccc1S2",
        "std_free_energy": -9.06855583190918,
        "relative_population": 0.9656415321544813
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AvLiLuMoVe"
      }
    ]
  }
]