[
  {
    "molid": "mol30090",
    "smiles": "O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12",
    "microspecies": [
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12",
        "std_free_energy": 0.8093908429145813,
        "relative_population": 0.9229521004637323
      },
      {
        "id": "0_9",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12",
        "std_free_energy": 3.6575815677642822,
        "relative_population": 0.053484217630325966
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12",
        "std_free_energy": 9.057530403137207,
        "relative_population": 0.3232393110139501
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      {
        "id": "1_10",
        "charge": 1,
        "smiles": "O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12",
        "std_free_energy": 9.343029022216797,
        "relative_population": 0.24295939504151065
      },
      {
        "id": "1_14",
        "charge": 1,
        "smiles": "O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12",
        "std_free_energy": 8.855271339416504,
        "relative_population": 0.39569828472032303
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12",
        "std_free_energy": 13.893054962158203,
        "relative_population": 0.9218343097201044
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12",
        "std_free_energy": -4.9753828048706055,
        "relative_population": 0.5178603713535618
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2ncccc12",
        "std_free_energy": -4.547275066375732,
        "relative_population": 0.337510936440953
      },
      {
        "id": "-1_14",
        "charge": -1,
        "smiles": "O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12",
        "std_free_energy": -3.562591075897217,
        "relative_population": 0.12607965926534984
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c2ccccc12",
        "std_free_energy": -4.561209678649902,
        "relative_population": 1.0
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c2ccccc12",
        "std_free_energy": -11.35058879852295,
        "relative_population": 0.9929336567341609
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.37,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.98,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]