[
  {
    "molid": "mol16600",
    "smiles": "CN(C)CCNc1c2ccccc2nc2c1[nH]c1ccccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCNc1c2ccccc2nc2c1[nH]c1ccccc12",
        "std_free_energy": -8.405393600463867,
        "relative_population": 0.4606433704010993
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CC[NH2+]c1c2ccccc2nc2c1[nH]c1ccccc12",
        "std_free_energy": -8.113110542297363,
        "relative_population": 0.3438966187957489
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCNc1c2ccccc2[nH+]c2c1[nH]c1ccccc12",
        "std_free_energy": -7.548125267028809,
        "relative_population": 0.1954600108031517
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CC[NH2+]c1c2ccccc2nc2c1[nH]c1ccccc12",
        "std_free_energy": -7.183457374572754,
        "relative_population": 0.23342074408904043
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCNc1c2ccccc2[nH+]c2c1[nH]c1ccccc12",
        "std_free_energy": -8.372552871704102,
        "relative_population": 0.7665792545001637
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]