[
  {
    "molid": "mol35329",
    "smiles": "Cc1c2ccnc(N)c2cc2c1[nH]c1ccncc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c2ccnc(N)c2cc2c1[nH]c1cc[nH+]cc12",
        "std_free_energy": -7.86256742477417,
        "relative_population": 0.2309604434117708
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        "id": "1_2",
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        "smiles": "Cc1c2ccnc([NH3+])c2cc2c1[nH]c1ccncc12",
        "std_free_energy": -8.544805526733398,
        "relative_population": 0.4569091420238873
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c2cc[nH+]c(N)c2cc2c1[nH]c1ccncc12",
        "std_free_energy": -8.163742065429688,
        "relative_population": 0.31213041456434176
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        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c2cc[nH+]c(N)c2cc2c1[nH]c1cc[nH+]cc12",
        "std_free_energy": -7.198017120361328,
        "relative_population": 0.6710385851861985
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1c2ccnc([NH3+])c2cc2c1[nH]c1cc[nH+]cc12",
        "std_free_energy": -6.446360111236572,
        "relative_population": 0.3164513857298615
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.40000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]