[
  {
    "molid": "mol4263",
    "smiles": "Nc1nc(NCCO)nc(NCCO)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(NCCO)nc(NCCO)n1",
        "std_free_energy": -6.708494186401367,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(NCCO)nc(NCCO)[nH+]1",
        "std_free_energy": -2.2043843269348145,
        "relative_population": 0.2349637913618807
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(NCCO)[nH+]c(NCCO)n1",
        "std_free_energy": -2.116433620452881,
        "relative_population": 0.21518125435541666
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(NCCO)nc([NH2+]CCO)n1",
        "std_free_energy": -2.460498332977295,
        "relative_population": 0.3035497229887786
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1nc(NCCO)nc(NCCO)n1",
        "std_free_energy": -2.2515244483947754,
        "relative_population": 0.24630523129392395
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.1799998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.81999969482422,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]