[
  {
    "molid": "mol34645",
    "smiles": "c1c2n[nH]c1CNCCOCCNCc1cc([nH]n1)CNCCOCCNC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1c2n[nH]c1CNCCOCCNCc1cc([nH]n1)CNCCOCCNC2",
        "std_free_energy": -1.0816137790679932,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c2n[nH]c1CNCCOCC[NH2+]Cc1cc([nH]n1)CNCCOCCNC2",
        "std_free_energy": -7.6507248878479,
        "relative_population": 0.5307608223123849
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1c2n[nH]c1CNCCOCCNCc1cc([nH]n1)C[NH2+]CCOCCNC2",
        "std_free_energy": -7.473300933837891,
        "relative_population": 0.444472211623964
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.48999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]