[
  {
    "molid": "mol29690",
    "smiles": "Clc1cccc(CNc2ncnc3nc[nH]c23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1cccc(CNc2ncnc3nc[nH]c23)c1",
        "std_free_energy": -7.271631717681885,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1cccc(CNc2[nH+]cnc3nc[nH]c23)c1",
        "std_free_energy": 0.9889110326766968,
        "relative_population": 0.18381304026992956
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1cccc(C[NH2+]c2ncnc3nc[nH]c23)c1",
        "std_free_energy": 1.0843695402145386,
        "relative_population": 0.16707797974565594
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1cccc(CNc2ncnc3[nH+]c[nH]c23)c1",
        "std_free_energy": 0.6053953170776367,
        "relative_population": 0.26973361777490196
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Clc1cccc(CNc2nc[nH+]c3nc[nH]c23)c1",
        "std_free_energy": 0.2643040716648102,
        "relative_population": 0.3793753622095125
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Clc1cccc(C[N-]c2ncnc3nc[nH]c23)c1",
        "std_free_energy": 3.120864152908325,
        "relative_population": 0.09058183846019426
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Clc1cccc(CNc2ncnc3nc[n-]c23)c1",
        "std_free_energy": 0.8143128752708435,
        "relative_population": 0.9094181615398057
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]