[
  {
    "molid": "mol4757",
    "smiles": "OC1=Nc2cnc(O)nc2NC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC1=Nc2cnc(O)nc2NC1",
        "std_free_energy": -7.0503644943237305,
        "relative_population": 0.9997913464396339
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC1=Nc2cnc(O)[nH+]c2NC1",
        "std_free_energy": 5.577343463897705,
        "relative_population": 0.25634628709839125
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "OC1=[NH+]c2cnc(O)nc2NC1",
        "std_free_energy": 5.4847259521484375,
        "relative_population": 0.2812226561330445
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "OC1=Nc2c[nH+]c(O)nc2NC1",
        "std_free_energy": 5.0874857902526855,
        "relative_population": 0.41837865180982303
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]C1=Nc2cnc(O)nc2NC1",
        "std_free_energy": -3.020305633544922,
        "relative_population": 0.8546592630191433
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]c1ncc2c(n1)NCC(O)=N2",
        "std_free_energy": -1.2482917308807373,
        "relative_population": 0.1452837844775982
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]C1=Nc2cnc([O-])nc2NC1",
        "std_free_energy": 8.703994750976562,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.22,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]