[
  {
    "molid": "mol16218",
    "smiles": "CCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O",
        "std_free_energy": -3.3991479873657227,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCNc1c(N(C)CCC[NH+](C)C)c(=O)c1=O",
        "std_free_energy": -8.55573844909668,
        "relative_population": 0.8020263252999486
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCNc1c([NH+](C)CCCN(C)C)c(=O)c1=O",
        "std_free_energy": -6.199824333190918,
        "relative_population": 0.07603755142712446
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCC[NH2+]c1c(N(C)CCCN(C)C)c(=O)c1=O",
        "std_free_energy": -6.672094345092773,
        "relative_population": 0.12193612327292706
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]