[
  {
    "molid": "mol1613",
    "smiles": "COc1ncc(-c2ccc(N(C)C)cc2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncc(-c2ccc(N(C)C)cc2)cn1",
        "std_free_energy": -7.2850189208984375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ncc(-c2ccc([NH+](C)C)cc2)cn1",
        "std_free_energy": -1.8962503671646118,
        "relative_population": 0.8709446331027527
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ncc(-c2ccc(N(C)C)cc2)c[nH+]1",
        "std_free_energy": 0.013086527585983276,
        "relative_population": 0.12905536689724723
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]