[
  {
    "molid": "mol31832",
    "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCC3)C(=O)N2[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C3([NH3+])CCCC3)C(=O)N2[C@H]1C(=O)[O-]",
        "std_free_energy": -10.884781837463379,
        "relative_population": 0.9999566507938681
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C3([NH3+])CCCC3)C(=O)N2[C@H]1C(=O)O",
        "std_free_energy": -0.8212229013442993,
        "relative_population": 0.9848936996280824
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]