[
  {
    "molid": "mol4126",
    "smiles": "Nc1cncnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cncnc1N",
        "std_free_energy": -5.349414348602295,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cncnc1[NH3+]",
        "std_free_energy": -2.193549156188965,
        "relative_population": 0.18059198615074284
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c[nH+]cnc1N",
        "std_free_energy": -2.2269504070281982,
        "relative_population": 0.1867258535445703
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cnc[nH+]c1N",
        "std_free_energy": -2.885530471801758,
        "relative_population": 0.3607631259413852
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncncc1[NH3+]",
        "std_free_energy": -2.602813243865967,
        "relative_population": 0.2719190343633018
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Nc1c[nH+]c[nH+]c1N",
        "std_free_energy": 8.87430477142334,
        "relative_population": 0.8375887455557948
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3299999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.0300002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.03000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.03999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.97,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.97000002861023,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]