[
  {
    "molid": "mol14780",
    "smiles": "CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@@H]21",
        "std_free_energy": -11.631134033203125,
        "relative_population": 0.9996425353155896
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21",
        "std_free_energy": -3.7843477725982666,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@@H]21",
        "std_free_energy": -7.787475109100342,
        "relative_population": 0.9999999736775887
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]