[
  {
    "molid": "mol18628",
    "smiles": "COc1c(OCCCCn2cccn2)cc2oc3cc(OCCCCn4cccn4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c(OCCCCn2cccn2)cc2oc3cc(OCCCCn4ccc[nH+]4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": 0.38610053062438965,
        "relative_population": 0.3563776091066719
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1c(OCCCCn2ccc[nH+]2)cc2oc3cc(OCCCCn4cccn4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -0.2050195038318634,
        "relative_population": 0.6436215530982813
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1c(OCCCCn2ccc[nH+]2)cc2oc3cc(OCCCCn4ccc[nH+]4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": 13.420650482177734,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]