[
  {
    "molid": "mol38059",
    "smiles": "COc1ccc2[nH]c3c(c2c1)CCNc1cc(Cl)ccc1-3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c3c(c2c1)CCNc1cc(Cl)ccc1-3",
        "std_free_energy": -6.545260429382324,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c3c(c2c1)CC[NH2+]c1cc(Cl)ccc1-3",
        "std_free_energy": -1.2893446683883667,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.61999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]