[
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    "molid": "mol18635",
    "smiles": "CCN(CC)CCCOc1cc2oc3cc(OCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCCOc1cc2oc3cc(OCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C",
        "std_free_energy": -0.3129817247390747,
        "relative_population": 0.055452519238857315
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)CCCOc1cc2oc3cc(OCCC[NH+](CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C",
        "std_free_energy": -2.4769339561462402,
        "relative_population": 0.48274056497724754
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCN(CC)CCCOc1cc2oc3cc(OCCC[NH+](CC)CC)c(CC=C(C)C)c([O-])c3c(=O)c2c(CC=C(C)C)c1OC",
        "std_free_energy": -2.4326014518737793,
        "relative_population": 0.46180691578389516
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)CCCOc1cc2oc3cc(OCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C",
        "std_free_energy": 4.619335174560547,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]