[
  {
    "molid": "mol26212",
    "smiles": "Oc1ncc2c(n1)N[C@H](O)C=C2",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ncc2c(n1)N[C@H](O)C=C2",
        "std_free_energy": -7.831172466278076,
        "relative_population": 0.9999922197113602
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ncc2c(n1)[NH2+][C@H](O)C=C2",
        "std_free_energy": 2.465785264968872,
        "relative_population": 0.15816893678340163
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1nc2c(c[nH+]1)C=C[C@@H](O)N2",
        "std_free_energy": 1.253046989440918,
        "relative_population": 0.5318715205737734
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O[C@@H]1C=Cc2cnc([OH2+])nc2N1",
        "std_free_energy": 3.4427969455718994,
        "relative_population": 0.0595402170698801
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1ncc2c([nH+]1)N[C@H](O)C=C2",
        "std_free_energy": 2.006312131881714,
        "relative_population": 0.2504193255729449
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]