[
  {
    "molid": "mol15105",
    "smiles": "CN(C)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12",
        "std_free_energy": -5.146424770355225,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1cccc2c(S(=O)(=O)NCC[NH+](C)C)cccc12",
        "std_free_energy": -9.22418212890625,
        "relative_population": 0.9387252852088099
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCNS(=O)(=O)c1cccc2c([NH+](C)C)cccc12",
        "std_free_energy": -1.9621378183364868,
        "relative_population": 0.8901139224172971
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN(C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+](C)C)cccc12",
        "std_free_energy": 0.1407337486743927,
        "relative_population": 0.10868761935255035
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)CC[N-]S(=O)(=O)c1cccc2c(N(C)C)cccc12",
        "std_free_energy": 4.8988423347473145,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.3299999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.57,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.5699999332428,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]