[
  {
    "molid": "mol7039",
    "smiles": "COc1cc(N)nc(OC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N)nc(OC)n1",
        "std_free_energy": -7.070812225341797,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([NH3+])nc(OC)n1",
        "std_free_energy": -0.164375901222229,
        "relative_population": 0.27581173076502874
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(N)[nH+]c(OC)n1",
        "std_free_energy": -0.38732296228408813,
        "relative_population": 0.34469692721553524
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(N)nc(OC)[nH+]1",
        "std_free_energy": -0.48348918557167053,
        "relative_population": 0.37949134201943596
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]