[
  {
    "molid": "mol20240",
    "smiles": "CN(C)CCNC(=O)c1cccc2c1nc(-c1ccccc1)c1ccccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c1nc(-c1ccccc1)c1ccccc12",
        "std_free_energy": -8.576920509338379,
        "relative_population": 0.9285263889682402
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c1[nH+]c(-c1ccccc1)c1ccccc12",
        "std_free_energy": -6.012650012969971,
        "relative_population": 0.07147361103175982
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c1[nH+]c(-c1ccccc1)c1ccccc12",
        "std_free_energy": -0.8782335519790649,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]