[
  {
    "molid": "mol16585",
    "smiles": "Cc1ccccc1C(OCCN(C)C)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1[C@@H](OCCN(C)C)c1ccccc1",
        "std_free_energy": -3.352027654647827,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1[C@@H](OCC[NH+](C)C)c1ccccc1",
        "std_free_energy": -7.9465556144714355,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]