[
  {
    "molid": "mol17881",
    "smiles": "CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=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-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -11.005403518676758,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -12.704695701599121,
        "relative_population": 0.5989386535186941
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -12.129039764404297,
        "relative_population": 0.33680470124914746
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]