[
  {
    "molid": "mol15354",
    "smiles": "CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12",
        "std_free_energy": -12.10818862915039,
        "relative_population": 0.9999225636611101
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12",
        "std_free_energy": -4.064795017242432,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12",
        "std_free_energy": -6.398434638977051,
        "relative_population": 0.9999998582134351
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.38000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]