[
  {
    "molid": "mol18788",
    "smiles": "COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4[nH]nc(N)c4c3)c2=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4[nH]nc(N)c4c3)c2=O)c1",
        "std_free_energy": -6.446267127990723,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(S(=O)(=O)[NH2+]c2cccn(CC(=O)NCc3ccc4[nH]nc(N)c4c3)c2=O)c1",
        "std_free_energy": 1.9821312427520752,
        "relative_population": 0.5034212132342474
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4[nH]nc([NH3+])c4c3)c2=O)c1",
        "std_free_energy": 2.4029810428619385,
        "relative_population": 0.3304903370909324
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4[nH][nH+]c(N)c4c3)c2=O)c1",
        "std_free_energy": 3.0910379886627197,
        "relative_population": 0.1660884496748203
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]