[
  {
    "molid": "mol15294",
    "smiles": "Cc1cn2nc(-c3ccccc3)cc(C)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cn2nc(-c3ccccc3)cc(C)c2n1",
        "std_free_energy": -6.34846305847168,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2n1",
        "std_free_energy": -2.0486950874328613,
        "relative_population": 0.2436113322192038
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cn2nc(-c3ccccc3)cc(C)c2[nH+]1",
        "std_free_energy": -3.1816763877868652,
        "relative_population": 0.7563886677807962
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.3000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]