[
  {
    "molid": "mol10",
    "smiles": "CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)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)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-]",
        "std_free_energy": -10.976958274841309,
        "relative_population": 0.999956811255383
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O",
        "std_free_energy": -0.927574872970581,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      }
    ]
  }
]