[
  {
    "molid": "mol14830",
    "smiles": "c1cc(N2CCOCC2)ccc1N1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cc(N2CCOCC2)ccc1N1CCCCC1",
        "std_free_energy": -4.54817008972168,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cc([NH+]2CCCCC2)ccc1N1CCOCC1",
        "std_free_energy": -4.511706829071045,
        "relative_population": 0.8905842248145189
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cc([NH+]2CCOCC2)ccc1N1CCCCC1",
        "std_free_energy": -2.4149842262268066,
        "relative_population": 0.10941577518548104
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]