[
  {
    "molid": "mol4609",
    "smiles": "Clc1ccc2ncncc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc2ncncc2c1",
        "std_free_energy": -7.282628059387207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc2[nH+]cncc2c1",
        "std_free_energy": 2.200018882751465,
        "relative_population": 0.5465533313303381
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc2nc[nH+]cc2c1",
        "std_free_energy": 2.386773109436035,
        "relative_population": 0.4534466686696619
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.52999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]