[
  {
    "molid": "mol4269",
    "smiles": "Nc1nc(N)nc(N(CCO)CCO)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)nc(N(CCO)CCO)n1",
        "std_free_energy": -6.843616485595703,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N(CCO)CCO)nc(N)[nH+]1",
        "std_free_energy": -2.116499185562134,
        "relative_population": 0.21401670746379256
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)nc([NH+](CCO)CCO)n1",
        "std_free_energy": -2.5935144424438477,
        "relative_population": 0.34483613773606553
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)[nH+]c(N(CCO)CCO)n1",
        "std_free_energy": -1.8497450351715088,
        "relative_population": 0.1639071212974195
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(N(CCO)CCO)n1",
        "std_free_energy": -2.375328779220581,
        "relative_population": 0.27724003350272247
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.89000034332275,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.65999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]