[
  {
    "molid": "mol20421",
    "smiles": "O=C1NCC(c2ccccc2)C12CCN(C1(c3ccccc3)CCCOC1)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NC[C@H](c2ccccc2)C12CCN([C@]1(c3ccccc3)CCCOC1)CC2",
        "std_free_energy": -5.029094696044922,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1NC[C@H](c2ccccc2)C12CC[NH+]([C@]1(c3ccccc3)CCCOC1)CC2",
        "std_free_energy": -7.694693088531494,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]