[
  {
    "molid": "mol3573",
    "smiles": "O=C(Nc1ccccc1)Nc1ccc(CC(CN2CCCCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccccc1)Nc1ccc(C[C@H](CN2CCCCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1",
        "std_free_energy": -4.231262683868408,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1ccccc1)Nc1ccc(C[C@H](C[NH+]2CCCCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1",
        "std_free_energy": -9.358078002929688,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.98999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]