[
  {
    "molid": "mol34940",
    "smiles": "CC1=CC=NC2=CC=CC=C1C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=CC=NC2=CC=CC=C1C2",
        "std_free_energy": -4.645759105682373,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=CC=[NH+]C2=CC=CC=C1C2",
        "std_free_energy": -2.590425729751587,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.99000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]