[
  {
    "molid": "mol26347",
    "smiles": "Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O",
        "std_free_energy": -5.86164665222168,
        "relative_population": 1.0
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Cc1nc2c(=O)[nH]c(=O)[n-]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O",
        "std_free_energy": -5.8218770027160645,
        "relative_population": 0.6618657361224639
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "Cc1nc2c(=O)[n-]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O",
        "std_free_energy": -5.150242328643799,
        "relative_population": 0.33812919148067894
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1nc2c(=O)[n-]c(=O)[n-]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O",
        "std_free_energy": 6.203859329223633,
        "relative_population": 0.46852805978974194
      },
      {
        "id": "-2_7",
        "charge": -2,
        "smiles": "Cc1nc2c(=O)[nH]c(=O)[n-]c2n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c1=O",
        "std_free_energy": 8.236465454101562,
        "relative_population": 0.06137421942052778
      },
      {
        "id": "-2_13",
        "charge": -2,
        "smiles": "Cc1nc2c(=O)[nH]c(=O)[n-]c2n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c1=O",
        "std_free_energy": 8.06213665008545,
        "relative_population": 0.07306275079611914
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.995,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.87,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]