[
  {
    "molid": "mol19263",
    "smiles": "CN(C)CCNc1cc(-c2ccc3ccccc3c2)nc2ccccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CC[NH2+]c1cc(-c2ccc3ccccc3c2)nc2ccccc12",
        "std_free_energy": -7.367208003997803,
        "relative_population": 0.2646860765839022
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCNc1cc(-c2ccc3ccccc3c2)nc2ccccc12",
        "std_free_energy": -7.936758518218994,
        "relative_population": 0.4678253400930379
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCNc1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12",
        "std_free_energy": -7.377740383148193,
        "relative_population": 0.26748858332305986
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNc1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12",
        "std_free_energy": -9.52794361114502,
        "relative_population": 0.9015186350182359
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CC[NH2+]c1cc(-c2ccc3ccccc3c2)nc2ccccc12",
        "std_free_energy": -7.313730239868164,
        "relative_population": 0.09848136498171245
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]