[
  {
    "molid": "mol16168",
    "smiles": "CN(C)CCNC1=Nc2cccc3cccc(c23)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCNC1=Nc2cccc3cccc(c23)N1",
        "std_free_energy": -2.7626261711120605,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC1=Nc2cccc3cccc(c23)N1",
        "std_free_energy": -8.223206520080566,
        "relative_population": 0.6545854747775742
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNC1=[NH+]c2cccc3cccc(c23)N1",
        "std_free_energy": -7.583949565887451,
        "relative_population": 0.34541452522242583
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]