[
  {
    "molid": "mol34480",
    "smiles": "CC(C)NCC(O)COc1cc(OCC(O)CNC(C)C)c2ccccc2c1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)NC[C@H](O)COc1cc(OC[C@H](O)C[NH2+]C(C)C)cc2ccccc12",
        "std_free_energy": -8.16904354095459,
        "relative_population": 0.4883871061877829
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)NC[C@@H](O)COc1cc(OC[C@@H](O)C[NH2+]C(C)C)c2ccccc2c1",
        "std_free_energy": -8.197427749633789,
        "relative_population": 0.5024482002099274
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(C)[NH2+]C[C@@H](O)COc1cc(OC[C@@H](O)C[NH2+]C(C)C)c2ccccc2c1",
        "std_free_energy": -12.0868558883667,
        "relative_population": 0.9952231851867882
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.32999992370606,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]