[
  {
    "molid": "mol7743",
    "smiles": "NNc1ccnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1ccnc2ccccc12",
        "std_free_energy": -4.196692943572998,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Nc1ccnc2ccccc12",
        "std_free_energy": -6.888432025909424,
        "relative_population": 0.12411549224796835
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NNc1cc[nH+]c2ccccc12",
        "std_free_energy": -8.516881942749023,
        "relative_population": 0.6324887526471157
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N[NH2+]c1ccnc2ccccc12",
        "std_free_energy": -7.56190824508667,
        "relative_population": 0.243395755104916
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][NH2+]c1ccnc2ccccc12",
        "std_free_energy": 0.41932177543640137,
        "relative_population": 0.8885017643668023
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]Nc1cc[nH+]c2ccccc12",
        "std_free_energy": 2.5525169372558594,
        "relative_population": 0.10525031564440421
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.85000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.800000011920929,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]