[
  {
    "molid": "mol12756",
    "smiles": "Cn1ccnc1-c1nccn1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccnc1-c1nccn1C",
        "std_free_energy": -6.747642517089844,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ccnc1-c1[nH+]ccn1C",
        "std_free_energy": -3.2993805408477783,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1cc[nH+]c1-c1[nH+]ccn1C",
        "std_free_energy": 10.46678352355957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.9099998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.90999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]