[
  {
    "molid": "mol15737",
    "smiles": "CN(C)c1ccc(N2CCOCC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(N2CCOCC2)cc1",
        "std_free_energy": -5.864770889282227,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(N2CCOCC2)cc1",
        "std_free_energy": -3.680541515350342,
        "relative_population": 0.7998098846685106
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccc([NH+]2CCOCC2)cc1",
        "std_free_energy": -2.2954349517822266,
        "relative_population": 0.20019011533148945
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]