[
  {
    "molid": "mol20267",
    "smiles": "CC(C)NCCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NCCCNc1c2ccccc2[n+](C)c2c1[n-]c1ccccc12",
        "std_free_energy": 2.265195369720459,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)NCCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12",
        "std_free_energy": -5.518768787384033,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]