[
  {
    "molid": "mol4281",
    "smiles": "OCCNc1nc(NCCO)nc(NCCO)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCNc1nc(NCCO)nc(NCCO)n1",
        "std_free_energy": -6.442381381988525,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCNc1nc(NCCO)[nH+]c(NCCO)n1",
        "std_free_energy": -2.324305772781372,
        "relative_population": 0.4428396715002552
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCCNc1nc(NCCO)nc([NH2+]CCO)n1",
        "std_free_energy": -2.5539510250091553,
        "relative_population": 0.5571603284997447
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.1900001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]