[
  {
    "molid": "mol20370",
    "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCF)CC3)cc2)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCF)CC3)cc2)c2ccccc2n1",
        "std_free_energy": -5.487147331237793,
        "relative_population": 0.9702637404540699
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CC[NH+](CCF)CC3)cc2)c2ccccc2n1",
        "std_free_energy": -6.505954742431641,
        "relative_population": 0.8941026758889029
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCF)CC3)cc2)c2ccccc2[nH+]1",
        "std_free_energy": -4.3590874671936035,
        "relative_population": 0.10447557827013301
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]