[
  {
    "molid": "mol3976",
    "smiles": "Cc1nc(N)c(C(=O)O)nc1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1nc(C(=O)[O-])c(N)[nH+]c1C",
        "std_free_energy": -5.973933219909668,
        "relative_population": 0.22412572478265416
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        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1nc([NH3+])c(C(=O)[O-])nc1C",
        "std_free_energy": -6.809560298919678,
        "relative_population": 0.5168921496720528
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        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1nc(N)c(C(=O)O)nc1C",
        "std_free_energy": -5.95311164855957,
        "relative_population": 0.2195073230563512
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        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(C(=O)O)c(N)[nH+]c1C",
        "std_free_energy": 3.659396171569824,
        "relative_population": 0.4586145817705054
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        "id": "1_2",
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        "smiles": "Cc1nc(N)c(C(=O)O)[nH+]c1C",
        "std_free_energy": 3.932147741317749,
        "relative_population": 0.3491349754039471
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      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])c(C(=O)O)nc1C",
        "std_free_energy": 4.528999328613281,
        "relative_population": 0.19221355300166246
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc(N)c(C(=O)[O-])nc1C",
        "std_free_energy": -11.699148178100586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.48000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]