[
  {
    "molid": "mol18114",
    "smiles": "CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -12.806182861328125,
        "relative_population": 1.0
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -12.976926803588867,
        "relative_population": 0.3596401479012655
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])C(F)(F)P(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -13.551352500915527,
        "relative_population": 0.6387605382951458
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]