[
  {
    "molid": "mol26345",
    "smiles": "Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C",
        "std_free_energy": -5.977070331573486,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C",
        "std_free_energy": 3.58162784576416,
        "relative_population": 0.12658951686909223
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H]([OH2+])[C@H](O)CO)c1C",
        "std_free_energy": 3.5237956047058105,
        "relative_population": 0.1341263065511949
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)[nH]c(=O)[nH+]c-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C",
        "std_free_energy": 2.7562148571014404,
        "relative_population": 0.28898150508034703
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H]([OH2+])[C@H](O)[C@H](O)CO)c1C",
        "std_free_energy": 2.816643238067627,
        "relative_population": 0.2720359723495351
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)C[OH2+])c1C",
        "std_free_energy": 3.6610984802246094,
        "relative_population": 0.11691872866987864
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2c(=O)[n-]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C",
        "std_free_energy": -5.568921089172363,
        "relative_population": 0.9999519685880717
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]