[
  {
    "molid": "mol8",
    "smiles": "CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1",
        "std_free_energy": -10.144901275634766,
        "relative_population": 0.9998303445858199
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1",
        "std_free_energy": -1.0973308086395264,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1",
        "std_free_energy": -9.008589744567871,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Settimo"
      },
      {
        "pka_value": 2.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      }
    ]
  }
]