[
  {
    "molid": "mol14520",
    "smiles": "Cc1cn2nc(-c3ccccc3)ccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cn2nc(-c3ccccc3)ccc2n1",
        "std_free_energy": -6.449620246887207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cn2nc(-c3ccccc3)ccc2[nH+]1",
        "std_free_energy": -3.2298991680145264,
        "relative_population": 0.7774719567019406
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cn2[nH+]c(-c3ccccc3)ccc2n1",
        "std_free_energy": -1.9789047241210938,
        "relative_population": 0.22252804329805953
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.0900002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]