[
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    "molid": "mol35082",
    "smiles": "NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -8.580924034118652,
        "relative_population": 0.9948229655103235
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        "id": "1_1",
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        "smiles": "[NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O",
        "std_free_energy": -1.6656538248062134,
        "relative_population": 0.9966229354758184
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        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -5.874533176422119,
        "relative_population": 0.12468039697655862
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        "id": "-1_3",
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        "smiles": "[NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -7.821913719177246,
        "relative_population": 0.8740470276716561
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -0.8110213279724121,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.35000038146973,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]