[
  {
    "molid": "mol18632",
    "smiles": "CCN(CC)CCCCCCOc1cc2oc3cc(OCCCCCCN(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)CCCCCCOc1cc2oc3cc(OCCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C",
        "std_free_energy": -0.1681561917066574,
        "relative_population": 0.054282455334165376
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)CCCCCCOc1cc2oc3cc(OCCCCCC[NH+](CC)CC)c(CC=C(C)C)c([O-])c3c(=O)c2c(CC=C(C)C)c1OC",
        "std_free_energy": -2.330451011657715,
        "relative_population": 0.47177203324324796
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCN(CC)CCCCCCOc1cc2oc3cc(OCCCCCC[NH+](CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C",
        "std_free_energy": -2.335047483444214,
        "relative_population": 0.47394551142258656
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)CCCCCCOc1cc2oc3cc(OCCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C",
        "std_free_energy": 5.152718544006348,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]