[
  {
    "molid": "mol17553",
    "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc([N+](=O)[O-])c3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc([N+](=O)[O-])c3nc12",
        "std_free_energy": -7.455937385559082,
        "relative_population": 0.23122055770985794
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc([N+](=O)[O-])c3nc12",
        "std_free_energy": -8.446694374084473,
        "relative_population": 0.6227399642519983
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc([N+](=O)[O-])c3[nH+]c12",
        "std_free_energy": -6.9964423179626465,
        "relative_population": 0.14603947803814377
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc([N+](=O)[O-])c3nc12",
        "std_free_energy": -6.668217658996582,
        "relative_population": 0.3195606379738519
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc([N+](=O)[O-])c3[nH+]c12",
        "std_free_energy": -7.424009323120117,
        "relative_population": 0.6804393620247611
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.59,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]