[
  {
    "molid": "mol18268",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c([N+](=O)[O-])cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c([N+](=O)[O-])cccc12",
        "std_free_energy": -5.779221534729004,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c([N+](=O)[O-])cccc12",
        "std_free_energy": -4.042111873626709,
        "relative_population": 0.054599527935084796
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c([N+](=O)[O-])cccc12",
        "std_free_energy": -6.330722332000732,
        "relative_population": 0.5384182611575594
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c([N+](=O)[O-])cccc12",
        "std_free_energy": -6.050856113433838,
        "relative_population": 0.4069822109073558
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]