[
  {
    "molid": "mol17208",
    "smiles": "c1cc(C2CCC3(CC2)CCC2(OC3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cc([C@H]2CC[C@]3(CC2)CC[C@]2(OC3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)ccc1OCCN1CCOCC1",
        "std_free_energy": -6.597739219665527,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cc([C@H]2CC[C@]3(CC2)CC[C@]2(OC3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)ccc1OCC[NH+]1CCOCC1",
        "std_free_energy": -5.50631046295166,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]