[
  {
    "molid": "mol17218",
    "smiles": "COc1ccc2nc3c(C(O)=NCCN(C)C)cccc3cc2c1",
    "microspecies": [
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2nc3c(C(O)=NCC[NH+](C)C)cccc3cc2c1",
        "std_free_energy": -8.334610939025879,
        "relative_population": 0.921300795845518
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc2[nH+]c3c(C(O)=NCC[NH+](C)C)cccc3cc2c1",
        "std_free_energy": -0.47884297370910645,
        "relative_population": 0.8339802527286261
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc2nc3c(C(O)=[NH+]CC[NH+](C)C)cccc3cc2c1",
        "std_free_energy": 1.1511861085891724,
        "relative_population": 0.1633966437283418
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.54,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.53999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]