[
  {
    "molid": "mol4676",
    "smiles": "COc1nc2ccccc2nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc2ccccc2nc1C",
        "std_free_energy": -8.855310440063477,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc2ccccc2[nH+]c1C",
        "std_free_energy": 3.354369878768921,
        "relative_population": 0.42571084563613
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1[nH+]c2ccccc2nc1C",
        "std_free_energy": 3.054997205734253,
        "relative_population": 0.57428915436387
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]