[
  {
    "molid": "mol8191",
    "smiles": "CCN1CC=Nc2c(O)nc(O)nc21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN1CC=Nc2c(O)nc(O)nc21",
        "std_free_energy": -6.889015197753906,
        "relative_population": 0.9932343340905914
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+]1CC=Nc2c(O)nc(O)nc21",
        "std_free_energy": 4.123256683349609,
        "relative_population": 0.17497028222489258
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CCN1CC=Nc2c(O)nc(O)[nH+]c21",
        "std_free_energy": 3.132925271987915,
        "relative_population": 0.47104213801144035
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CCN1CC=[NH+]c2c(O)nc(O)nc21",
        "std_free_energy": 3.4585859775543213,
        "relative_population": 0.3401160386192769
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CC[NH+]1CC=[NH+]c2c(O)nc(O)nc21",
        "std_free_energy": 16.16351318359375,
        "relative_population": 0.25256118022214497
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "CC[NH+]1CC=[NH+]c2c([O-])nc(O)[nH+]c21",
        "std_free_energy": 15.205747604370117,
        "relative_population": 0.6581409357756006
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCN1CC=Nc2c([O-])nc([O-])nc21",
        "std_free_energy": 9.092792510986328,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCN1CC=Nc2c([O-])nc(O)nc21",
        "std_free_energy": -1.8717584609985352,
        "relative_population": 0.403263607219183
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CCN1CC=Nc2c(O)nc([O-])nc21",
        "std_free_energy": -2.263004779815674,
        "relative_population": 0.5963553887069992
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.15,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]