[
  {
    "molid": "mol19333",
    "smiles": "CC1CCN(C(=O)[C@H](CCCNc2ccccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1CCN(C(=O)[C@H](CCCNc2ccccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": -6.046593189239502,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1CCN(C(=O)[C@H](CCCNc2cccc[nH+]2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": -3.62532901763916,
        "relative_population": 0.4908687279881921
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1CCN(C(=O)[C@H](CCC[NH2+]c2ccccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": -3.423081874847412,
        "relative_population": 0.4009872345729308
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1CCN(C(=O)[C@H](CCCNc2ccccn2)[NH2+]S(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": -2.1126163005828857,
        "relative_population": 0.10814403743887706
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]