[
  {
    "molid": "mol8217",
    "smiles": "OC1Nc2cncnc2NC1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@H]1Nc2cncnc2N[C@@H]1O",
        "std_free_energy": -6.547697067260742,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@H]1Nc2c[nH+]cnc2N[C@@H]1O",
        "std_free_energy": -1.882613182067871,
        "relative_population": 0.30282163044236327
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O[C@H]1Nc2ncncc2[NH2+][C@@H]1O",
        "std_free_energy": -1.021262288093567,
        "relative_population": 0.12796964147186135
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O[C@H]1Nc2cncnc2[NH2+][C@@H]1O",
        "std_free_energy": -1.689518928527832,
        "relative_population": 0.24964744441481027
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O[C@H]1Nc2cnc[nH+]c2N[C@@H]1O",
        "std_free_energy": -1.9364182949066162,
        "relative_population": 0.31956128367096515
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]