[
  {
    "molid": "mol12752",
    "smiles": "Cc1cc(-c2ncc[nH]2)nn1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(-c2ncc[nH]2)nn1C",
        "std_free_energy": -5.630481719970703,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(-c2[nH]cc[nH+]2)nn1C",
        "std_free_energy": -5.017287731170654,
        "relative_population": 0.8799001673167356
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(-c2ncc[nH]2)[nH+]n1C",
        "std_free_energy": -3.0258026123046875,
        "relative_population": 0.1200998326832645
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(-c2[nH]cc[nH+]2)[nH+]n1C",
        "std_free_energy": 6.33719539642334,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]