[
  {
    "molid": "mol16727",
    "smiles": "CCN(CC)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1ccccn1",
        "std_free_energy": -3.789865016937256,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1cccc[nH+]1",
        "std_free_energy": -4.6144208908081055,
        "relative_population": 0.5623814110871337
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1ccccn1",
        "std_free_energy": -4.363588333129883,
        "relative_population": 0.43761858891286637
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.40999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]