[
  {
    "molid": "mol32348",
    "smiles": "CN1CC(C(=O)O)C=C2c3cccc4[nH]cc(c34)CC21",
    "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": -11.569927215576172,
        "relative_population": 0.9996270321458672
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -3.8230135440826416,
        "relative_population": 0.9926654417233267
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -7.657883167266846,
        "relative_population": 0.9999999667100556
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1700001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.32000017166138,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.2650001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.44000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]