[
  {
    "molid": "mol17880",
    "smiles": "CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -12.688759803771973,
        "relative_population": 1.0
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -12.927809715270996,
        "relative_population": 0.3471465073225898
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -12.67955493927002,
        "relative_population": 0.2708302189326496
      },
      {
        "id": "-3_7",
        "charge": -3,
        "smiles": "CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)CP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -12.985498428344727,
        "relative_population": 0.3677618622386755
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]