[
  {
    "molid": "mol17221",
    "smiles": "COc1cc(C(=O)NCCN(C)C)c2nc3ccccc3cc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C(=O)NCCN(C)C)c2[nH+]c3ccccc3cc2c1",
        "std_free_energy": -6.1029276847839355,
        "relative_population": 0.10393619600517287
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(C(=O)NCC[NH+](C)C)c2nc3ccccc3cc2c1",
        "std_free_energy": -8.257162094116211,
        "relative_population": 0.8960638039948271
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc(C(=O)NCC[NH+](C)C)c2[nH+]c3ccccc3cc2c1",
        "std_free_energy": -1.9989356994628906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.33999991416931,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]