[
  {
    "molid": "mol15025",
    "smiles": "Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
        "std_free_energy": -5.904097557067871,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1",
        "std_free_energy": -6.8033766746521,
        "relative_population": 0.8581590431258874
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1",
        "std_free_energy": -4.359929084777832,
        "relative_population": 0.07454044450818283
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1",
        "std_free_energy": 0.2438438981771469,
        "relative_population": 0.4106714933733752
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1",
        "std_free_energy": 0.9352555274963379,
        "relative_population": 0.20569242682541872
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Cc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1",
        "std_free_energy": 0.3163665533065796,
        "relative_population": 0.3819428360539953
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.0500002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]