[
  {
    "molid": "mol17552",
    "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(Br)c3nc12",
        "std_free_energy": -7.659244060516357,
        "relative_population": 0.27311507193846446
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3[nH+]c12",
        "std_free_energy": -7.058061122894287,
        "relative_population": 0.14971152528668225
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3nc12",
        "std_free_energy": -8.407493591308594,
        "relative_population": 0.5771734027748533
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(Br)c3nc12",
        "std_free_energy": -6.492663860321045,
        "relative_population": 0.10546987882333182
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3[nH+]c12",
        "std_free_energy": -8.630537033081055,
        "relative_population": 0.8945301211651961
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.56,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]