[
  {
    "molid": "mol36915",
    "smiles": "OCCN(CCOCCc1nnn[nH]1)CCc1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCN(CCOCCc1nnn[nH]1)CCc1nnn[nH]1",
        "std_free_energy": -6.170060157775879,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCC[NH+](CCOCCc1nnn[nH]1)CCc1nnn[nH]1",
        "std_free_energy": -2.7113146781921387,
        "relative_population": 0.9686058319332222
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.73999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]