[
  {
    "molid": "mol19338",
    "smiles": "CC1CCN(C(=O)[C@H](CCCNc2cccnn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1CCN(C(=O)[C@H](CCCNc2cccnn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": -6.766541957855225,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1CCN(C(=O)[C@H](CCCNc2ccc[nH+]n2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": -0.39833736419677734,
        "relative_population": 0.2080902282992142
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1CCN(C(=O)[C@H](CCC[NH2+]c2cccnn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": -0.9503306150436401,
        "relative_population": 0.3613926449453408
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1CCN(C(=O)[C@H](CCCNc2cccn[nH+]2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": -0.607446551322937,
        "relative_population": 0.25648776474346696
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1CCN(C(=O)[C@H](CCCNc2cccnn2)[NH2+]S(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": -0.21958962082862854,
        "relative_population": 0.1740293620119781
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]