[
  {
    "molid": "mol32644",
    "smiles": "CN1CC(CO)CC2c3cccc4[nH]cc(c34)CC21",
    "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": -4.164062023162842,
        "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": -9.058329582214355,
        "relative_population": 0.9933571632927961
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5699997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]