[
  {
    "molid": "mol17215",
    "smiles": "COc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3cc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C(=O)NCC[NH+](C)C)c2nc3ccccc3cc12",
        "std_free_energy": -8.125012397766113,
        "relative_population": 0.8713356134012867
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(C(=O)NCCN(C)C)c2[nH+]c3ccccc3cc12",
        "std_free_energy": -6.212192535400391,
        "relative_population": 0.1286643865987132
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(C(=O)NCC[NH+](C)C)c2[nH+]c3ccccc3cc12",
        "std_free_energy": -3.1345040798187256,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.81,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.80999994277954,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]