[
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    "molid": "mol18631",
    "smiles": "COc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(OCCCC[NH+]2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -2.6239278316497803,
        "relative_population": 0.5190780480180103
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -0.6180870532989502,
        "relative_population": 0.06984045839740129
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCC[NH+]4CCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -2.390665054321289,
        "relative_population": 0.4110814935845885
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": 4.523535251617432,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]