[
  {
    "molid": "mol18791",
    "smiles": "COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4c(N)[nH]nc4c3)c2=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4c(N)[nH]nc4c3)c2=O)c1",
        "std_free_energy": -6.320001602172852,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4c([NH3+])[nH]nc4c3)c2=O)c1",
        "std_free_energy": 1.4410200119018555,
        "relative_population": 0.5206842176227607
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4c(N)[nH][nH+]c4c3)c2=O)c1",
        "std_free_energy": 2.1737277507781982,
        "relative_population": 0.2502438921512633
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(S(=O)(=O)[NH2+]c2cccn(CC(=O)NCc3ccc4c(N)[nH]nc4c3)c2=O)c1",
        "std_free_energy": 2.2621278762817383,
        "relative_population": 0.22907189022597596
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]