[
  {
    "molid": "mol12566",
    "smiles": "NCCNCCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNCCc1ccccc1",
        "std_free_energy": -1.8108433485031128,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCC[NH2+]CCc1ccccc1",
        "std_free_energy": -7.926905632019043,
        "relative_population": 0.5236487236810896
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCNCCc1ccccc1",
        "std_free_energy": -7.832240104675293,
        "relative_population": 0.47635127631891044
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[NH2+]CCc1ccccc1",
        "std_free_energy": -8.509041786193848,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.4399996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.4399995803833,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.59,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.59000015258789,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]