[
  {
    "molid": "mol4687",
    "smiles": "c1ccc2nncnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2nncnc2c1",
        "std_free_energy": -8.179943084716797,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2[nH+]ncnc2c1",
        "std_free_energy": 4.337602138519287,
        "relative_population": 0.2787430466451108
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2n[nH+]cnc2c1",
        "std_free_energy": 3.9581408500671387,
        "relative_population": 0.4073821409335525
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc2[nH+]cnnc2c1",
        "std_free_energy": 4.218898296356201,
        "relative_population": 0.3138748124213367
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.819999992847443,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]