[
  {
    "molid": "mol18633",
    "smiles": "CCN(CC)CCCCCOc1cc2oc3cc(OCCCCCN(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)CCCCCOc1cc2oc3cc(OCCCCC[NH+](CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C",
        "std_free_energy": -2.525385856628418,
        "relative_population": 0.48881620453762475
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCN(CC)CCCCCOc1cc2oc3cc(OCCCCC[NH+](CC)CC)c(CC=C(C)C)c([O-])c3c(=O)c2c(CC=C(C)C)c1OC",
        "std_free_energy": -2.486658811569214,
        "relative_population": 0.4702476702651262
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)CCCCCOc1cc2oc3cc(OCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C",
        "std_free_energy": 5.366974830627441,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]