[
  {
    "molid": "mol3755",
    "smiles": "CNc1ccncc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccncc1C",
        "std_free_energy": -3.7590346336364746,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ccncc1C",
        "std_free_energy": -8.888742446899414,
        "relative_population": 0.21015414118588277
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cc[nH+]cc1C",
        "std_free_energy": -10.212738990783691,
        "relative_population": 0.7898458588141172
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]