[
  {
    "molid": "mol29388",
    "smiles": "COc1cccc(C2NC(C(=O)O)CS2)c1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c1O",
        "std_free_energy": -8.395624160766602,
        "relative_population": 0.9904349498243977
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1cccc([C@@H]2N[C@H](C(=O)[O-])CS2)c1O",
        "std_free_energy": -10.302525520324707,
        "relative_population": 0.9995085006866867
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]