[
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    "molid": "mol13964",
    "smiles": "NC(Cc1nc(I)[nH]c1I)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1nc(I)[nH]c1I)C(=O)[O-]",
        "std_free_energy": -11.090887069702148,
        "relative_population": 0.9905150498078139
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        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-]",
        "std_free_energy": 0.9248629808425903,
        "relative_population": 0.05198212935545271
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        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1nc(I)[nH]c1I)C(=O)O",
        "std_free_energy": -1.9205904006958008,
        "relative_population": 0.8945791415822808
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N[C@H](Cc1[nH+]c(I)[nH]c1I)C(=O)O",
        "std_free_energy": 0.8972272276878357,
        "relative_population": 0.05343872906226642
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      {
        "id": "-1_1",
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        "smiles": "N[C@H](Cc1nc(I)[nH]c1I)C(=O)[O-]",
        "std_free_energy": -7.34276008605957,
        "relative_population": 0.9993068088394624
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](Cc1nc(I)[n-]c1I)C(=O)[O-]",
        "std_free_energy": 0.4340605139732361,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1800003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.76,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.7600002,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]