[
  {
    "molid": "mol26213",
    "smiles": "NC1=Nc2nccnc2[C@@H](O)N1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC1=Nc2nccnc2[C@@H](O)N1",
        "std_free_energy": -5.717558860778809,
        "relative_population": 0.999204029910209
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=Nc2[nH+]ccnc2[C@@H](O)N1",
        "std_free_energy": -4.873714447021484,
        "relative_population": 0.13207353023145701
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "NC1=[NH+]c2nccnc2[C@@H](O)N1",
        "std_free_energy": -6.331973075866699,
        "relative_population": 0.5677138142220571
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "NC1=Nc2ncc[nH+]c2[C@@H](O)N1",
        "std_free_energy": -5.694846153259277,
        "relative_population": 0.30021248910201254
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]