[
  {
    "molid": "mol17512",
    "smiles": "OCCN1CCN(CC/C=C2\\c3ccccc3Sc3ccc(Cl)cc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCN1CCN(CC/C=C2\\c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -5.392221450805664,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCC[NH+]1CCN(CC/C=C2\\c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -7.446192741394043,
        "relative_population": 0.3460980642878706
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCCN1CC[NH+](CC/C=C2\\c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -8.082427978515625,
        "relative_population": 0.6539019357121294
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]