[
  {
    "molid": "mol3162",
    "smiles": "CCN(CC)CCC(C(=O)Cc1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1",
        "std_free_energy": -2.231750249862671,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1",
        "std_free_energy": -8.729867935180664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]