[
  {
    "molid": "mol7742",
    "smiles": "NNc1cnc2ccccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1cnc2ccccc2c1",
        "std_free_energy": -6.328118324279785,
        "relative_population": 1.0
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NNc1c[nH+]c2ccccc2c1",
        "std_free_energy": -2.7356925010681152,
        "relative_population": 0.6061423668340543
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N[NH2+]c1cnc2ccccc2c1",
        "std_free_energy": -1.6709612607955933,
        "relative_population": 0.20901032381197795
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]Nc1cnc2ccccc2c1",
        "std_free_energy": -1.5481077432632446,
        "relative_population": 0.18484730935396765
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "N[NH2+]c1c[nH+]c2ccccc2c1",
        "std_free_energy": 7.8686604499816895,
        "relative_population": 0.05657928173100242
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]Nc1c[nH+]c2ccccc2c1",
        "std_free_energy": 7.689307689666748,
        "relative_population": 0.06769387013993607
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+][NH2+]c1cnc2ccccc2c1",
        "std_free_energy": 5.129249095916748,
        "relative_population": 0.8757268481290615
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.47,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.47000002861023,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]