[
  {
    "molid": "mol28741",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2cc(Br)ccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cc(Br)ccn2)cc1",
        "std_free_energy": -6.91325569152832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2cc(Br)ccn2)cc1",
        "std_free_energy": 3.844546318054199,
        "relative_population": 0.5993891862091343
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2cc(Br)ccn2)cc1",
        "std_free_energy": 4.488687515258789,
        "relative_population": 0.31474724392414205
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cc(Br)cc[nH+]2)cc1",
        "std_free_energy": 5.787697792053223,
        "relative_population": 0.0858635698667237
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2cc(Br)cc[nH+]2)cc1",
        "std_free_energy": 16.613466262817383,
        "relative_population": 0.1824480987661248
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)[NH2+]c2cc(Br)ccn2)cc1",
        "std_free_energy": 15.165472984313965,
        "relative_population": 0.7762378808985247
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2cc(Br)ccn2)cc1",
        "std_free_energy": -3.3903183937072754,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]