[
  {
    "molid": "mol6995",
    "smiles": "Nc1ccc(-c2cnc(N)nc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(-c2cnc(N)nc2)cc1",
        "std_free_energy": -8.283390998840332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(-c2ccc([NH3+])cc2)cn1",
        "std_free_energy": -2.16721773147583,
        "relative_population": 0.44301612696689047
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(-c2cnc(N)[nH+]c2)cc1",
        "std_free_energy": -1.5468709468841553,
        "relative_population": 0.23823543056336516
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(-c2cnc([NH3+])nc2)cc1",
        "std_free_energy": -1.838013768196106,
        "relative_population": 0.3187484424697445
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Nc1ncc(-c2ccc([NH3+])cc2)c[nH+]1",
        "std_free_energy": 6.434486389160156,
        "relative_population": 0.7020464064363379
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1ccc(-c2c[nH+]c(N)[nH+]c2)cc1",
        "std_free_energy": 7.4981865882873535,
        "relative_population": 0.2423297274118004
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(-c2cnc([NH3+])nc2)cc1",
        "std_free_energy": 9.011115074157715,
        "relative_population": 0.05337651327364897
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.63,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]