[
  {
    "molid": "mol15133",
    "smiles": "Cc1ccc2c(c1)c1c3n2CCN=C3CCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2c(c1)c1c3n2CCN=C3CCC1",
        "std_free_energy": -3.239401340484619,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2c(c1)c1c3n2CC[NH+]=C3CCC1",
        "std_free_energy": -8.324006080627441,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.5699997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.56999969482422,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]