[
  {
    "molid": "mol19885",
    "smiles": "CCCNCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCNC[C@@H](O)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1",
        "std_free_energy": -7.0737624168396,
        "relative_population": 0.13804611001001701
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC[NH2+]C[C@@H](O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1",
        "std_free_energy": -8.905376434326172,
        "relative_population": 0.861953889989983
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCC[NH2+]C[C@@H](O)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1",
        "std_free_energy": -4.730429172515869,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.79,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]