[
  {
    "molid": "mol21684",
    "smiles": "CC(C)NCC(O)COc1ccccc1OCC(O)CNC(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC[C@@H](O)COc1ccccc1OC[C@@H](O)CNC(C)C",
        "std_free_energy": -0.2993549108505249,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)NC[C@H](O)COc1ccccc1OC[C@H](O)C[NH2+]C(C)C",
        "std_free_energy": -8.202902793884277,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.22000026702881,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]