[
  {
    "molid": "mol13404",
    "smiles": "COc1ccc(C2CCCN2C)cn1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc([C@@H]2CCC[NH+]2C)cn1",
        "std_free_energy": -9.540196418762207,
        "relative_population": 0.9989402373417511
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc([C@@H]2CCC[NH+]2C)c[nH+]1",
        "std_free_energy": 3.5626022815704346,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.3400000333786,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]