[
  {
    "molid": "mol29464",
    "smiles": "COc1ccnc(C(=O)N2CCCC2C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc[nH+]c(C(=O)N2CCC[C@@H]2C(=O)[O-])c1",
        "std_free_energy": -5.336520195007324,
        "relative_population": 0.8252004182412017
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccnc(C(=O)N2CCC[C@@H]2C(=O)O)c1",
        "std_free_energy": -3.784533977508545,
        "relative_population": 0.17479958175879826
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccnc(C(=O)N2CCC[C@@H]2C(=O)[O-])c1",
        "std_free_energy": -10.415671348571777,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]