[
  {
    "molid": "mol5091",
    "smiles": "Cc1cc2c(C)ccnc2c2ncccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2c(C)ccnc2c2ncccc12",
        "std_free_energy": -5.223339080810547,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccnc2c1cc(C)c1ccc[nH+]c12",
        "std_free_energy": -3.0359609127044678,
        "relative_population": 0.4940293885226548
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2c(C)cc[nH+]c2c2ncccc12",
        "std_free_energy": -3.059844493865967,
        "relative_population": 0.5059706114773451
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.71000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]