[
  {
    "molid": "mol35017",
    "smiles": "CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(C)CSc1[nH+]c(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1",
        "std_free_energy": 0.2885262966156006,
        "relative_population": 0.050227199781478514
      },
      {
        "id": "0_19",
        "charge": 0,
        "smiles": "CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -2.6196253299713135,
        "relative_population": 0.920307943162105
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(C)CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -11.527127265930176,
        "relative_population": 0.9921470060283052
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.53999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]