[
  {
    "molid": "mol29924",
    "smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@H]2SC1",
        "std_free_energy": -10.239307403564453,
        "relative_population": 0.9998524359922014
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@H]2SC1",
        "std_free_energy": -0.913091778755188,
        "relative_population": 0.9878898640848539
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1",
        "std_free_energy": -9.149967193603516,
        "relative_population": 0.999949861993149
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]