[
  {
    "molid": "mol18276",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12",
        "std_free_energy": -5.108946800231934,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([NH3+])ccc12",
        "std_free_energy": -9.899202346801758,
        "relative_population": 0.24506647236065932
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(N)ccc12",
        "std_free_energy": -10.162052154541016,
        "relative_population": 0.3187411391184982
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(N)ccc12",
        "std_free_energy": -10.425695419311523,
        "relative_population": 0.4148937909327028
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc([N-]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12",
        "std_free_energy": 3.8118395805358887,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]