[
  {
    "molid": "mol35022",
    "smiles": "CC(C)(C)NCc1ccc2ccc3ccc(CNC(C)(C)C)nc3c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)NCc1ccc2ccc3ccc(CNC(C)(C)C)nc3c2n1",
        "std_free_energy": -0.23377040028572083,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)NCc1ccc2ccc3ccc(CNC(C)(C)C)[nH+]c3c2n1",
        "std_free_energy": -5.718644142150879,
        "relative_population": 0.10634791490531988
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)NCc1ccc2ccc3ccc(C[NH2+]C(C)(C)C)nc3c2n1",
        "std_free_energy": -7.847244739532471,
        "relative_population": 0.8936520850946801
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0799999237061,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]