[
  {
    "molid": "mol12755",
    "smiles": "Cc1cc(-c2cc(C)n[nH]2)[nH]n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(-c2cc(C)n[nH]2)[nH]n1",
        "std_free_energy": -7.876111030578613,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(-c2cc(C)[nH+][nH]2)[nH]n1",
        "std_free_energy": 0.4983227849006653,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(-c2cc(C)[nH+][nH]2)[nH][nH+]1",
        "std_free_energy": 15.573247909545898,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]