[
  {
    "molid": "mol20096",
    "smiles": "CCCCCCCCc1noc(/C(=N/O)SCCN(CC)CC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCCCc1noc(/C(=N/O)SCCN(CC)CC)n1",
        "std_free_energy": -4.333430767059326,
        "relative_population": 0.15492808162404917
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCCCCCCCc1noc(/C(=N/[O-])SCC[NH+](CC)CC)n1",
        "std_free_energy": -6.029824733734131,
        "relative_population": 0.8450155135296576
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCCCCCCc1noc(/C(=N/O)SCC[NH+](CC)CC)n1",
        "std_free_energy": -6.6411662101745605,
        "relative_population": 0.9408563627426799
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]