[
  {
    "molid": "mol7741",
    "smiles": "NNc1ccc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1ccc2ccccc2n1",
        "std_free_energy": -4.154360771179199,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Nc1ccc2ccccc2n1",
        "std_free_energy": -4.5596818923950195,
        "relative_population": 0.08532014020996007
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NNc1ccc2ccccc2[nH+]1",
        "std_free_energy": -6.787357330322266,
        "relative_population": 0.7916235592712748
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N[NH2+]c1ccc2ccccc2n1",
        "std_free_energy": -4.925913333892822,
        "relative_population": 0.12305630051876502
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "N[NH2+]c1ccc2ccccc2[nH+]1",
        "std_free_energy": 4.782596111297607,
        "relative_population": 0.11738969996744324
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+][NH2+]c1ccc2ccccc2n1",
        "std_free_energy": 3.234071731567383,
        "relative_population": 0.5522625397826224
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]Nc1ccc2ccccc2[nH+]1",
        "std_free_energy": 3.7479493618011475,
        "relative_population": 0.33034776024993434
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.82000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]