[
  {
    "molid": "mol7464",
    "smiles": "OCCNc1ccnc(O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCNc1ccnc(O)n1",
        "std_free_energy": -8.093664169311523,
        "relative_population": 0.9999965123367694
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCC[NH2+]c1ccnc(O)n1",
        "std_free_energy": 0.4020094573497772,
        "relative_population": 0.30631411092068817
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCCNc1ccnc(O)[nH+]1",
        "std_free_energy": 0.45915332436561584,
        "relative_population": 0.2893008686922257
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OCCNc1cc[nH+]c(O)n1",
        "std_free_energy": 0.12425309419631958,
        "relative_population": 0.4043850203870861
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]