[
  {
    "molid": "mol18728",
    "smiles": "CCCC12CCC(=O)C=C1c1c(cc(OCC(=O)NN(C)C)c(Cl)c1Cl)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)NN(C)C)c(Cl)c1Cl)C2",
        "std_free_energy": -6.33968448638916,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)N[NH+](C)C)c(Cl)c1Cl)C2",
        "std_free_energy": 1.485573410987854,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]