[
  {
    "molid": "mol13757",
    "smiles": "Clc1ccnc(-c2ccccn2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccnc(-c2ccccn2)c1",
        "std_free_energy": -7.224026679992676,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1cc[nH+]c(-c2ccccn2)c1",
        "std_free_energy": 0.011544153094291687,
        "relative_population": 0.49204245722729684
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccnc(-c2cccc[nH+]2)c1",
        "std_free_energy": -0.020288705825805664,
        "relative_population": 0.5079575427727032
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]