[
  {
    "molid": "mol19400",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(OCCCC(N)=O)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(OCCCC(N)=O)ccc12",
        "std_free_energy": -5.089637756347656,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(OCCCC(N)=O)ccc12",
        "std_free_energy": -8.92171859741211,
        "relative_population": 0.38038705921294674
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(OCCCC(N)=O)ccc12",
        "std_free_energy": -9.370482444763184,
        "relative_population": 0.5958286695556577
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]