[
  {
    "molid": "mol19637",
    "smiles": "COc1ccccc1N1CCN(CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1N1CCN(CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1",
        "std_free_energy": -5.079326629638672,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1[NH+]1CCN(CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1",
        "std_free_energy": -4.793351650238037,
        "relative_population": 0.05222581678747069
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccccc1N1CC[NH+](CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1",
        "std_free_energy": -7.659137725830078,
        "relative_population": 0.9172343696943894
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]