[
  {
    "molid": "mol15666",
    "smiles": "N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
        "std_free_energy": -6.880231857299805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1",
        "std_free_energy": -6.8005547523498535,
        "relative_population": 0.9783333094653555
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "N#Cc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1",
        "std_free_energy": 7.616193771362305,
        "relative_population": 0.4908704904418978
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "N#Cc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1",
        "std_free_energy": 8.575425148010254,
        "relative_population": 0.18809533764682024
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "N#Cc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1",
        "std_free_energy": 8.046113014221191,
        "relative_population": 0.3193415064295481
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]