[
  {
    "molid": "mol17213",
    "smiles": "COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2nc3c(C(=O)NCC[NH+](C)C)cccc3cc12",
        "std_free_energy": -8.260600090026855,
        "relative_population": 0.8751923548360224
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc2[nH+]c3c(C(=O)NCCN(C)C)cccc3cc12",
        "std_free_energy": -6.312930107116699,
        "relative_population": 0.12480764516397759
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cccc2[nH+]c3c(C(=O)NCC[NH+](C)C)cccc3cc12",
        "std_free_energy": -2.5763134956359863,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.82,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.8199999332428,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]