[
  {
    "molid": "mol34476",
    "smiles": "CC(C)NCC(COc1cccc2ccccc12)OC(=O)C1CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1",
        "std_free_energy": -2.8617477416992188,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@H](COc1cccc2ccccc12)OC(=O)C1CC1",
        "std_free_energy": -7.951251983642578,
        "relative_population": 0.9989778633098265
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.72000026702881,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]