[
  {
    "molid": "mol19867",
    "smiles": "OC(CNCCc1ccncc1)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O[C@H](CNCCc1cc[nH+]cc1)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1",
        "std_free_energy": -5.308939456939697,
        "relative_population": 0.5163704732403781
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O[C@H](C[NH2+]CCc1ccncc1)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1",
        "std_free_energy": -4.79049015045166,
        "relative_population": 0.3074692778337185
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O[C@H](C[NH2+]CCc1cc[nH+]cc1)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1",
        "std_free_energy": -4.233509063720703,
        "relative_population": 0.17616024892590335
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "O[C@H](C[NH2+]CCc1cc[nH+]cc1)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1",
        "std_free_energy": -1.3343100547790527,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]