[
  {
    "molid": "mol13892",
    "smiles": "CCN(CCO)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CCO)c1ccc(N)cc1",
        "std_free_energy": -3.885730266571045,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CCO)c1ccc([NH3+])cc1",
        "std_free_energy": -3.7746593952178955,
        "relative_population": 0.19994976456012978
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CCO)c1ccc(N)cc1",
        "std_free_energy": -5.1612677574157715,
        "relative_population": 0.8000502354398702
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CCO)c1ccc([NH3+])cc1",
        "std_free_energy": 2.554950475692749,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.1199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.04,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.03999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]