[
  {
    "molid": "mol13671",
    "smiles": "Nc1ncnc(N)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc(N)c1N",
        "std_free_energy": -5.799554347991943,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncnc(N)c1[NH3+]",
        "std_free_energy": -2.3057382106781006,
        "relative_population": 0.2921582233810774
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c(N)c1N",
        "std_free_energy": -2.6947405338287354,
        "relative_population": 0.4310817897749293
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncnc([NH3+])c1N",
        "std_free_energy": -2.2515933513641357,
        "relative_population": 0.2767599868439934
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.7800002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.4099999666214,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]