[
  {
    "molid": "mol35731",
    "smiles": "O=C(NCCc1nc2ccccc2[nH]1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NCCc1nc2ccccc2[nH]1)c1ccccc1",
        "std_free_energy": -6.867796897888184,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NCCc1[nH]c2ccccc2[nH+]1)c1ccccc1",
        "std_free_energy": -5.719253063201904,
        "relative_population": 0.9991860485799026
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.65000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.34999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]