[
  {
    "molid": "mol8021",
    "smiles": "Nc1cc2nccnc2cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc2nccnc2cn1",
        "std_free_energy": -9.668329238891602,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc2nccnc2c[nH+]1",
        "std_free_energy": -2.2232961654663086,
        "relative_population": 0.19103737498424408
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cc2nccnc2cn1",
        "std_free_energy": -2.5942018032073975,
        "relative_population": 0.27682200742896346
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc2ncc[nH+]c2cn1",
        "std_free_energy": -2.640462636947632,
        "relative_population": 0.28992885373423294
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cc2[nH+]ccnc2cn1",
        "std_free_energy": -2.460639476776123,
        "relative_population": 0.24221176385255952
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.13000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]