[
  {
    "molid": "mol13375",
    "smiles": "NC1CCN(Cc2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1CCN(Cc2ccccc2)CC1",
        "std_free_energy": -0.9053010940551758,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1CC[NH+](Cc2ccccc2)CC1",
        "std_free_energy": -7.518048286437988,
        "relative_population": 0.36816030413844386
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]C1CCN(Cc2ccccc2)CC1",
        "std_free_energy": -8.058165550231934,
        "relative_population": 0.6318396958615562
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]C1CC[NH+](Cc2ccccc2)CC1",
        "std_free_energy": -9.586878776550293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.05,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.05000019073486,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]