[
  {
    "molid": "mol20283",
    "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O",
        "std_free_energy": -5.801959991455078,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O",
        "std_free_energy": 3.942751407623291,
        "relative_population": 0.2508752465213594
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O",
        "std_free_energy": 4.1901469230651855,
        "relative_population": 0.19589137067161003
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O",
        "std_free_energy": 4.262124538421631,
        "relative_population": 0.1822870530177755
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O",
        "std_free_energy": 3.551649808883667,
        "relative_population": 0.370946329789255
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]