[
  {
    "molid": "mol30225",
    "smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS",
    "microspecies": [
      {
        "id": "-4_21",
        "charge": -4,
        "smiles": "CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]([O-])C(=O)NCCC(=O)NCCS",
        "std_free_energy": -2.770394802093506,
        "relative_population": 0.9801491403830203
      },
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C-](O)C(=O)NCCC(=O)NCCS",
        "std_free_energy": -11.95792293548584,
        "relative_population": 0.998166143224594
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]