[
  {
    "molid": "mol32789",
    "smiles": "C(=CC=Nc1ccccc1)C=CNc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C(=CC=Nc1ccccc1)C=CNc1ccccc1",
        "std_free_energy": -3.2826826572418213,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C(=CC=Nc1ccccc1)C=C[NH2+]c1ccccc1",
        "std_free_energy": -6.338649749755859,
        "relative_population": 0.12831144162236813
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C(=CC=[NH+]c1ccccc1)C=CNc1ccccc1",
        "std_free_energy": -8.254621505737305,
        "relative_population": 0.8716885583776319
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5200005,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.52000045776367,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]