[
  {
    "molid": "mol34485",
    "smiles": "CC(C)NCC(O)COc1ccc2ccccc2c1OCC(O)CNC(C)C",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)NC[C@H](O)COc1ccc2ccccc2c1OC[C@@H](O)C[NH2+]C(C)C",
        "std_free_energy": -8.090376853942871,
        "relative_population": 0.529829974173867
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)NC[C@H](O)COc1c(OC[C@@H](O)C[NH2+]C(C)C)ccc2ccccc12",
        "std_free_energy": -7.948907375335693,
        "relative_population": 0.45993568892524384
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CC(C)[NH2+]C[C@H](O)COc1ccc2ccccc2c1OC[C@@H](O)C[NH2+]C(C)C",
        "std_free_energy": -12.800891876220703,
        "relative_population": 0.9977955362791556
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.22999954223633,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]