[
  {
    "molid": "mol4859",
    "smiles": "N#Cc1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ncnc2nc[nH]c12",
        "std_free_energy": -4.936183452606201,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ncnc2[nH+]c[nH]c12",
        "std_free_energy": 8.524053573608398,
        "relative_population": 0.6399359472669179
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1nc[nH+]c2nc[nH]c12",
        "std_free_energy": 9.573822975158691,
        "relative_population": 0.22398939061319406
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1[nH+]cnc2nc[nH]c12",
        "std_free_energy": 10.07221794128418,
        "relative_population": 0.13607466211988803
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1ncnc2nc[n-]c12",
        "std_free_energy": -4.565593719482422,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.8800001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]