[
  {
    "molid": "mol15155",
    "smiles": "CN(C)c1cccc2c(S(N)(=O)=O)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1cccc2c(S(N)(=O)=O)cccc12",
        "std_free_energy": -6.957530975341797,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1cccc2c(S([NH3+])(=O)=O)cccc12",
        "std_free_energy": 0.547946572303772,
        "relative_population": 0.37908485058130303
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1cccc2c(S(N)(=O)=O)cccc12",
        "std_free_energy": 0.05451219528913498,
        "relative_population": 0.620915149418697
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1cccc2c(S([NH-])(=O)=O)cccc12",
        "std_free_energy": 0.7296103239059448,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.8999996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]