[
  {
    "molid": "mol35269",
    "smiles": "NCCNc1ccc(-c2ccccc2)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNc1ccc(-c2ccccc2)nn1",
        "std_free_energy": -3.240346908569336,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCNc1ccc(-c2ccccc2)n[nH+]1",
        "std_free_energy": -6.194704055786133,
        "relative_population": 0.06059888950926111
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCC[NH2+]c1ccc(-c2ccccc2)nn1",
        "std_free_energy": -6.594296932220459,
        "relative_population": 0.0903661223515117
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]CCNc1ccc(-c2ccccc2)nn1",
        "std_free_energy": -8.776187896728516,
        "relative_population": 0.8009194729913011
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]