[
  {
    "molid": "mol35651",
    "smiles": "CCN(CC)Cc1ccc(CN(CC)CC)c(O)c1O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)Cc1ccc(C[NH+](CC)CC)c(O)c1O",
        "std_free_energy": -8.944059371948242,
        "relative_population": 0.8818428473012491
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1ccc(C[NH+](CC)CC)c(O)c1[O-]",
        "std_free_energy": -6.934061050415039,
        "relative_population": 0.1181571526987509
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1ccc(C[NH+](CC)CC)c(O)c1O",
        "std_free_energy": -8.998565673828125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.46000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]