[
  {
    "molid": "mol4770",
    "smiles": "CC1=Nc2nccnc2C(O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=Nc2nccnc2[C@@H](O)N1",
        "std_free_energy": -6.903818607330322,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=Nc2[nH+]ccnc2[C@@H](O)N1",
        "std_free_energy": -1.8552559614181519,
        "relative_population": 0.17914577460822428
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=[NH+]c2nccnc2[C@@H](O)N1",
        "std_free_energy": -3.1033568382263184,
        "relative_population": 0.624093835523232
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=Nc2ncc[nH+]c2[C@@H](O)N1",
        "std_free_energy": -1.949042797088623,
        "relative_population": 0.19676038986854355
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]