[
  {
    "molid": "mol15143",
    "smiles": "CN(C)c1ccc(/N=N/c2ccccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(/N=N/c2ccccn2)cc1",
        "std_free_energy": -7.283764839172363,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(/N=N/c2ccccn2)cc1",
        "std_free_energy": -1.4198884963989258,
        "relative_population": 0.4527104493664229
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccc(/N=N/c2cccc[nH+]2)cc1",
        "std_free_energy": -1.2311041355133057,
        "relative_population": 0.3748284203796724
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccc(/N=[NH+]/c2ccccn2)cc1",
        "std_free_energy": -0.4548076391220093,
        "relative_population": 0.17246113025390483
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(C)c1ccc(/[NH+]=[NH+]/c2ccccn2)cc1",
        "std_free_energy": 10.245933532714844,
        "relative_population": 0.2919591729841975
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(C)c1ccc(/N=[NH+]/c2cccc[nH+]2)cc1",
        "std_free_energy": 10.123845100402832,
        "relative_population": 0.32987124321818695
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(/[NH+]=N/c2ccccn2)cc1",
        "std_free_energy": 11.229680061340332,
        "relative_population": 0.10916575828509374
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(/N=[NH+]/c2ccccn2)cc1",
        "std_free_energy": 10.373199462890625,
        "relative_population": 0.25706990293567433
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.64,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]