[
  {
    "molid": "mol422",
    "smiles": "COc1cc(CN2CCC3(C=Cc4ccccc43)CC2)cc(OC)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(CN2CCC3(C=Cc4ccccc43)CC2)cc(OC)c1OC",
        "std_free_energy": -2.7622694969177246,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C[NH+]2CCC3(C=Cc4ccccc43)CC2)cc(OC)c1OC",
        "std_free_energy": -8.185384750366211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]