[
  {
    "molid": "mol38133",
    "smiles": "COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)CC3NCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3NCC2",
        "std_free_energy": -2.770608901977539,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3[NH2+]CC2",
        "std_free_energy": -7.789055824279785,
        "relative_population": 0.9946011739638418
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.47999954223633,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]