[
  {
    "molid": "mol2587",
    "smiles": "Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1",
        "std_free_energy": -5.078790664672852,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cc[nH+]c1",
        "std_free_energy": -4.562244415283203,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Jensen"
      },
      {
        "pka_value": 5.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]