[
  {
    "molid": "mol21540",
    "smiles": "CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)OC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCCN)C(=O)OC",
        "std_free_energy": -9.12624740600586,
        "relative_population": 0.5370686543041919
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)OC",
        "std_free_energy": -8.977700233459473,
        "relative_population": 0.462931345695808
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH3+])C(=O)OC",
        "std_free_energy": -13.014348983764648,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]