[
  {
    "molid": "mol16674",
    "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccccc4)c3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccccc4)c3[nH+]c12",
        "std_free_energy": -7.465692043304443,
        "relative_population": 0.21120720042589694
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccccc4)c3nc12",
        "std_free_energy": -8.197525024414062,
        "relative_population": 0.43907604674657424
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(-c4ccccc4)c3nc12",
        "std_free_energy": -7.96997594833374,
        "relative_population": 0.3497167528275289
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(-c4ccccc4)c3nc12",
        "std_free_energy": -9.076787948608398,
        "relative_population": 0.386316590280019
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccccc4)c3[nH+]c12",
        "std_free_energy": -9.539609909057617,
        "relative_population": 0.613683409719927
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]