[
  {
    "molid": "mol7037",
    "smiles": "Nc1c(O)nc(O)nc1NCCO",
    "microspecies": [
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "Nc1c(O)nc(O)nc1NCCO",
        "std_free_energy": -6.960733890533447,
        "relative_population": 0.9999771847663905
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c(O)nc(O)[nH+]c1NCCO",
        "std_free_energy": 3.4740326404571533,
        "relative_population": 0.3412432576658243
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1c(O)nc(O)nc1[NH2+]CCO",
        "std_free_energy": 3.692883014678955,
        "relative_population": 0.274169139758466
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1c(NCCO)nc(O)[nH+]c1O",
        "std_free_energy": 3.459155559539795,
        "relative_population": 0.3463579124550562
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]