[
  {
    "molid": "mol38488",
    "smiles": "CC(C)(C)N(C(=O)c1ccncc1)C1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)N(C(=O)c1ccncc1)C1CCCCC1",
        "std_free_energy": -6.224712371826172,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)N(C(=O)c1cc[nH+]cc1)C1CCCCC1",
        "std_free_energy": -0.0867820680141449,
        "relative_population": 0.6769889829062485
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)N(C(=[OH+])c1ccncc1)C1CCCCC1",
        "std_free_energy": 0.6531865000724792,
        "relative_population": 0.32301101709375146
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]