[
  {
    "molid": "mol19900",
    "smiles": "O=C(NCCNCC(O)COc1ccc(-c2ncc[nH]2)cc1)Nc1ccccc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(NCC[NH2+]C[C@H](O)COc1ccc(-c2ncc[nH]2)cc1)Nc1ccccc1",
        "std_free_energy": -8.58935546875,
        "relative_population": 0.6980869037710924
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NCCNC[C@H](O)COc1ccc(-c2[nH]cc[nH+]2)cc1)Nc1ccccc1",
        "std_free_energy": -7.751151084899902,
        "relative_population": 0.30191309622890755
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(NCC[NH2+]C[C@H](O)COc1ccc(-c2[nH]cc[nH+]2)cc1)Nc1ccccc1",
        "std_free_energy": -6.621707439422607,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]