[
  {
    "molid": "mol29689",
    "smiles": "Clc1ccccc1CNc1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccccc1CNc1ncnc2nc[nH]c12",
        "std_free_energy": -7.27283239364624,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccccc1CNc1nc[nH+]c2nc[nH]c12",
        "std_free_energy": 0.52341628074646,
        "relative_population": 0.34623585366503307
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccccc1C[NH2+]c1ncnc2nc[nH]c12",
        "std_free_energy": 1.1737476587295532,
        "relative_population": 0.180691078201955
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccccc1CNc1ncnc2[nH+]c[nH]c12",
        "std_free_energy": 0.8660045862197876,
        "relative_population": 0.24580336704568564
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Clc1ccccc1CNc1[nH+]cnc2nc[nH]c12",
        "std_free_energy": 0.9443990588188171,
        "relative_population": 0.22726970108732625
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Clc1ccccc1CNc1ncnc2nc[n-]c12",
        "std_free_energy": 0.7953169941902161,
        "relative_population": 0.9203123648905712
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Clc1ccccc1C[N-]c1ncnc2nc[nH]c12",
        "std_free_energy": 3.241915702819824,
        "relative_population": 0.07968763510942882
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]