[
  {
    "molid": "mol38444",
    "smiles": "CC(=O)N(c1ccccn1)[C@@H](C)CN1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N(c1ccccn1)[C@@H](C)CN1CCCCC1",
        "std_free_energy": -4.328372955322266,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)N(c1ccccn1)[C@@H](C)C[NH+]1CCCCC1",
        "std_free_energy": -8.822261810302734,
        "relative_population": 0.992116456367377
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.93000030517578,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]