[
  {
    "molid": "mol34522",
    "smiles": "O=C1CN/N=C(/c2ccccc2)c2cc(Br)ccc2N1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1C[NH2+]/N=C(/c2ccccc2)c2cc(Br)ccc2N1",
        "std_free_energy": -0.5004165768623352,
        "relative_population": 0.8299577073270816
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1CN/[NH+]=C(/c2ccccc2)c2cc(Br)ccc2N1",
        "std_free_energy": 1.1446943283081055,
        "relative_population": 0.1601744989364239
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=C1C[NH2+]/[NH+]=C(/c2ccccc2)c2cc(Br)ccc2N1",
        "std_free_energy": 5.294684886932373,
        "relative_population": 0.9999932620379831
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.79999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]