[
  {
    "molid": "mol4277",
    "smiles": "OCCN(CCO)c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCN(CCO)c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1",
        "std_free_energy": -6.584972381591797,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCN(CCO)c1nc(N(CCO)CCO)nc([NH+](CCO)CCO)n1",
        "std_free_energy": -2.254268169403076,
        "relative_population": 0.613331492599468
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCCN(CCO)c1nc(N(CCO)CCO)[nH+]c(N(CCO)CCO)n1",
        "std_free_energy": -1.7929303646087646,
        "relative_population": 0.38666850740053205
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]