[
  {
    "molid": "mol8143",
    "smiles": "OCCN1CC=Nc2c(O)nc(O)nc21",
    "microspecies": [
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "OCCN1CC=Nc2c(O)nc(O)nc21",
        "std_free_energy": -7.053689956665039,
        "relative_population": 0.9976195697221054
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCC[NH+]1CC=Nc2c(O)nc(O)nc21",
        "std_free_energy": 5.8869524002075195,
        "relative_population": 0.43604230310777625
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "OCCN1CC=[NH+]c2c(O)nc(O)nc21",
        "std_free_energy": 6.6791510581970215,
        "relative_population": 0.19746090317346496
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "OCCN1CC=Nc2c(O)nc(O)[nH+]c21",
        "std_free_energy": 6.105319976806641,
        "relative_population": 0.3505038488774583
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OCC[NH+]1CC=Nc2c(O)nc(O)[nH+]c21",
        "std_free_energy": 17.86776351928711,
        "relative_population": 0.07866725718848519
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "OCC[NH+]1CC=[NH+]c2c(O)nc(O)nc21",
        "std_free_energy": 16.237085342407227,
        "relative_population": 0.40178021081743304
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "[O-]c1nc(O)[nH+]c2c1[NH+]=CC[NH+]2CCO",
        "std_free_energy": 16.108333587646484,
        "relative_population": 0.4569879187747199
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1nc([O-])c2c(n1)N(CCO)CC=N2",
        "std_free_energy": 8.299843788146973,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1nc(O)nc2c1N=CCN2CCO",
        "std_free_energy": -2.337353467941284,
        "relative_population": 0.3099040803753761
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]c1nc(O)c2c(n1)N(CCO)CC=N2",
        "std_free_energy": -3.137665033340454,
        "relative_population": 0.6899191362305114
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]