[
  {
    "molid": "mol8249",
    "smiles": "CN1C(O)=c2c(ncn2C)=NC1N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C(O)=c2c([nH+]cn2C)=N[C@H]1N",
        "std_free_energy": -1.5146985054016113,
        "relative_population": 0.3446249429762467
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1C(O)=c2c(ncn2C)=N[C@H]1[NH3+]",
        "std_free_energy": -1.9320933818817139,
        "relative_population": 0.5231412899027484
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1C(O)=c2c(ncn2C)=[NH+][C@H]1N",
        "std_free_energy": -0.55681312084198,
        "relative_population": 0.13223376712100487
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN1C(O)=c2c(ncn2C)=[NH+][C@H]1[NH3+]",
        "std_free_energy": 10.334451675415039,
        "relative_population": 0.6562266611708356
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN1C(O)=c2c([nH+]cn2C)=N[C@H]1[NH3+]",
        "std_free_energy": 11.09858512878418,
        "relative_population": 0.30562925914173955
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]