[
  {
    "molid": "mol15162",
    "smiles": "OCCNC1CCN(Cc2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCNC1CCN(Cc2ccccc2)CC1",
        "std_free_energy": -2.2727952003479004,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCNC1CC[NH+](Cc2ccccc2)CC1",
        "std_free_energy": -7.898657321929932,
        "relative_population": 0.4365522510412326
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCC[NH2+]C1CCN(Cc2ccccc2)CC1",
        "std_free_energy": -8.153823852539062,
        "relative_population": 0.5634477489587675
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OCC[NH2+]C1CC[NH+](Cc2ccccc2)CC1",
        "std_free_energy": -9.231738090515137,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.2399998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.67,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.67000007629395,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]