[
  {
    "molid": "mol35334",
    "smiles": "Cc1cc(C)c(CN2CCN(CCO)CC2)cc1CN1CCN(CCO)CC1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)c(C[NH+]2CCN(CCO)CC2)cc1CN1CCN(CCO)CC1",
        "std_free_energy": -8.494065284729004,
        "relative_population": 0.679909391429421
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C)c(CN2CC[NH+](CCO)CC2)cc1CN1CCN(CCO)CC1",
        "std_free_energy": -7.737183570861816,
        "relative_population": 0.318963867239185
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc(C)c(C[NH+]2CCN(CCO)CC2)cc1CN1CC[NH+](CCO)CC1",
        "std_free_energy": -10.49869155883789,
        "relative_population": 0.21201509910774013
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cc(C)c(C[NH+]2CCN(CCO)CC2)cc1C[NH+]1CCN(CCO)CC1",
        "std_free_energy": -11.756786346435547,
        "relative_population": 0.7460199048406387
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.10000038146973,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]