[
  {
    "molid": "mol7091",
    "smiles": "COc1cc(N)nc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N)nc(C)n1",
        "std_free_energy": -6.269521236419678,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(N)[nH+]c(C)n1",
        "std_free_energy": -2.5709283351898193,
        "relative_population": 0.41127332590544685
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(N)nc(C)[nH+]1",
        "std_free_energy": -2.0788915157318115,
        "relative_population": 0.25144422625178353
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc([NH3+])nc(C)n1",
        "std_free_energy": -2.372591018676758,
        "relative_population": 0.33728244784276956
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]