[
  {
    "molid": "mol7837",
    "smiles": "COc1cccc2nc(N)ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2nc(N)ncc12",
        "std_free_energy": -6.566070079803467,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2[nH+]c(N)ncc12",
        "std_free_energy": -2.39827036857605,
        "relative_population": 0.40317973206738406
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc2nc([NH3+])ncc12",
        "std_free_energy": -2.002326011657715,
        "relative_population": 0.2713577581094111
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc2nc(N)[nH+]cc12",
        "std_free_energy": -2.1841351985931396,
        "relative_population": 0.3254625098232049
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.82999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]