[
  {
    "molid": "mol18630",
    "smiles": "COc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -0.8416606187820435,
        "relative_population": 0.09545827213669526
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1c(OCCCC[NH+]2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -2.499758005142212,
        "relative_population": 0.5010904368070329
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCC[NH+]4CCCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -2.283027172088623,
        "relative_population": 0.4034512910562718
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": 4.514097690582275,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]