[
  {
    "molid": "mol7529",
    "smiles": "CCc1c(N)nc(N)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1c(N)nc(N)nc1N",
        "std_free_energy": -6.345641613006592,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1c(N)nc(N)nc1[NH3+]",
        "std_free_energy": -5.2400054931640625,
        "relative_population": 0.30002628750592075
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1c(N)nc([NH3+])nc1N",
        "std_free_energy": -4.766835689544678,
        "relative_population": 0.18692365887994375
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1c(N)nc(N)[nH+]c1N",
        "std_free_energy": -5.776508808135986,
        "relative_population": 0.5130500536141355
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCc1c([NH3+])nc(N)nc1[NH3+]",
        "std_free_energy": 9.791315078735352,
        "relative_population": 0.06367376365262266
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCc1c(N)nc([NH3+])nc1[NH3+]",
        "std_free_energy": 9.067200660705566,
        "relative_population": 0.13135282484977118
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CCc1c(N)nc([NH3+])[nH+]c1N",
        "std_free_energy": 8.913095474243164,
        "relative_population": 0.15323799085432868
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CCc1c(N)[nH+]c(N)[nH+]c1N",
        "std_free_energy": 7.534798622131348,
        "relative_population": 0.6080694246661553
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.84000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.54999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]