[
  {
    "molid": "mol35014",
    "smiles": "CC(C)(C)CNC(=O)Nc1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)CNC(=O)Nc1ccncc1",
        "std_free_energy": -6.0390625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)CNC(=[OH+])Nc1ccncc1",
        "std_free_energy": -1.1146771907806396,
        "relative_population": 0.08506573105147798
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)CNC(=O)Nc1cc[nH+]cc1",
        "std_free_energy": -3.490105152130127,
        "relative_population": 0.9149342689485219
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]