[
  {
    "molid": "mol5176",
    "smiles": "CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -4.162479400634766,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -9.12254524230957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]