[
  {
    "molid": "mol8051",
    "smiles": "NC1=Nc2nccnc2C(O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=Nc2nccnc2[C@H](O)N1",
        "std_free_energy": -5.8100972175598145,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=[NH+]c2nccnc2[C@H](O)N1",
        "std_free_energy": -6.33197021484375,
        "relative_population": 0.6065585621667472
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=Nc2ncc[nH+]c2[C@H](O)N1",
        "std_free_energy": -5.619240760803223,
        "relative_population": 0.2973981541114486
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=Nc2[nH+]ccnc2[C@H](O)N1",
        "std_free_energy": -4.4889678955078125,
        "relative_population": 0.09604328372180423
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]