[
  {
    "molid": "mol22917",
    "smiles": "CNc1cc(C(=O)OC)ccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cc(C(=O)OC)ccc1C(=O)O",
        "std_free_energy": -4.767340183258057,
        "relative_population": 0.794577348466583
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH2+]c1cc(C(=O)OC)ccc1C(=O)[O-]",
        "std_free_energy": -3.4145994186401367,
        "relative_population": 0.205422651533417
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1cc(C(=O)OC)ccc1C(=O)[O-]",
        "std_free_energy": -9.236602783203125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]