[
  {
    "molid": "mol4920",
    "smiles": "c1ncc2cn[nH]c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ncc2cn[nH]c2n1",
        "std_free_energy": -7.537891387939453,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ncc2c[nH+][nH]c2n1",
        "std_free_energy": 2.9837589263916016,
        "relative_population": 0.1254181247793068
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1nc2[nH]ncc2c[nH+]1",
        "std_free_energy": 1.641324520111084,
        "relative_population": 0.4801447206219131
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ncc2cn[nH]c2[nH+]1",
        "std_free_energy": 1.8379522562026978,
        "relative_population": 0.39443715459878004
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ncc2cn[n-]c2n1",
        "std_free_energy": -0.42044705152511597,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.8399999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.83999991416931,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]