[
  {
    "molid": "mol4938",
    "smiles": "Nc1nc(N)c2cn[nH]c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2cn[nH]c2n1",
        "std_free_energy": -7.5857696533203125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2[nH]ncc12",
        "std_free_energy": -3.930370330810547,
        "relative_population": 0.26507714193709464
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2cn[nH]c2n1",
        "std_free_energy": -3.793205499649048,
        "relative_population": 0.23110127956540313
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c2c[nH+][nH]c2n1",
        "std_free_energy": -2.7472083568573,
        "relative_population": 0.08119542565806578
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc2[nH]ncc2c(N)[nH+]1",
        "std_free_energy": -3.72359561920166,
        "relative_population": 0.21556148318715
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(N)c2cn[nH]c2[nH+]1",
        "std_free_energy": -3.683380603790283,
        "relative_population": 0.2070646696522865
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.5799999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.57999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]