[
  {
    "molid": "mol1592",
    "smiles": "COc1cccc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(N)n1",
        "std_free_energy": -6.240251541137695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(N)[nH+]1",
        "std_free_energy": -2.587324619293213,
        "relative_population": 0.6492029218611607
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc([NH3+])n1",
        "std_free_energy": -1.9717872142791748,
        "relative_population": 0.35079707813883926
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.6399998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]