[
  {
    "molid": "mol7747",
    "smiles": "NNc1cccc2cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1cccc2cccnc12",
        "std_free_energy": -6.208499908447266,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Nc1cccc2cccnc12",
        "std_free_energy": -1.8235012292861938,
        "relative_population": 0.17790310906053053
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      {
        "id": "1_2",
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        "smiles": "NNc1cccc2ccc[nH+]c12",
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        "relative_population": 0.7260370223466184
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N[NH2+]c1cccc2cccnc12",
        "std_free_energy": -1.2072337865829468,
        "relative_population": 0.09605986859285107
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][NH2+]c1cccc2cccnc12",
        "std_free_energy": 5.763493061065674,
        "relative_population": 0.8426594172581159
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      {
        "id": "2_2",
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        "smiles": "[NH3+]Nc1cccc2ccc[nH+]c12",
        "std_free_energy": 8.03070068359375,
        "relative_population": 0.08730041714227726
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "N[NH2+]c1cccc2ccc[nH+]c12",
        "std_free_energy": 8.25098705291748,
        "relative_population": 0.07004016559960685
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.26999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.29999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]